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 2yw0_1_A DATA FIRST_RESID 7 DATA SEQUENCE LRVQFKRMKA AEWARSDVIL LESEIGFETD TGFARAGDGH NRFSDLGYIS DATA SEQUENCE PLDYNLLTNK PNIDGLATKV ETAQKLQQKA DKETVYTKAE SKQELDKKLN DATA SEQUENCE LKGGVMTGQL KFKPAATVAY SSSTGGAVNI DLSSTRGAGV VVYSDNDTSD DATA SEQUENCE GPLMSLRTGK ETFNQSALFV DYKGTTNAVN IAMRQPTTPN FSSALNITSG DATA SEQUENCE NENGSAMQLR GSEKALGTLK ITHENPSIGA DYDKNAAALS IDIVKKTNGA DATA SEQUENCE GTAAQGIYIN STSGTTGKLL RIRNLSDDKF YVKSDGGFYA KETSQIDGNL DATA SEQUENCE KLKDPTANDH AATKAYVDKA ISELKKLILK KH 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.847 176.870 -0.038 0.000 1.165 7 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 7 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 8 R N 1.593 122.065 120.500 -0.047 0.000 2.204 8 R HA 0.735 5.074 4.340 -0.002 0.000 0.341 8 R C -0.663 175.580 176.300 -0.095 0.000 1.035 8 R CA -0.616 55.453 56.100 -0.053 0.000 0.887 8 R CB 1.513 31.788 30.300 -0.042 0.000 1.114 8 R HN 0.438 nan 8.270 nan 0.000 0.473 9 V N 4.214 124.051 119.914 -0.129 0.000 2.498 9 V HA 0.141 4.259 4.120 -0.002 0.000 0.279 9 V C 0.236 176.106 176.094 -0.375 0.000 1.048 9 V CA -0.136 61.998 62.300 -0.276 0.000 0.967 9 V CB 1.422 33.040 31.823 -0.342 0.000 0.988 9 V HN 0.712 nan 8.190 nan 0.000 0.473 10 Q N 2.847 122.399 119.800 -0.414 0.000 2.348 10 Q HA 0.639 4.977 4.340 -0.002 0.000 0.271 10 Q C -1.554 174.157 176.000 -0.482 0.000 1.067 10 Q CA -0.530 55.073 55.803 -0.334 0.000 0.839 10 Q CB 2.716 31.386 28.738 -0.113 0.000 1.354 10 Q HN 0.631 nan 8.270 nan 0.000 0.447 11 F N 0.409 120.383 119.950 0.041 0.000 2.507 11 F HA 0.384 4.909 4.527 -0.002 0.000 0.327 11 F C 0.265 176.174 175.800 0.182 0.000 1.068 11 F CA -1.065 57.005 58.000 0.116 0.000 0.965 11 F CB 1.131 40.218 39.000 0.144 0.000 1.192 11 F HN 0.238 nan 8.300 nan 0.000 0.476 12 K N 2.734 123.375 120.400 0.402 0.000 2.477 12 K HA -0.013 4.306 4.320 -0.002 0.000 0.275 12 K C -0.382 176.515 176.600 0.496 0.000 1.054 12 K CA 0.633 57.141 56.287 0.368 0.000 1.135 12 K CB 0.176 32.944 32.500 0.447 0.000 0.854 12 K HN 0.689 nan 8.250 nan 0.000 0.484 13 R N 3.722 124.389 120.500 0.279 0.000 2.668 13 R HA 0.617 4.955 4.340 -0.002 0.000 0.272 13 R C -0.776 175.488 176.300 -0.060 0.000 1.019 13 R CA -1.055 55.236 56.100 0.317 0.000 0.894 13 R CB 1.402 31.958 30.300 0.427 0.000 1.228 13 R HN 0.629 nan 8.270 nan 0.000 0.460 14 M N -0.638 118.839 119.600 -0.206 0.000 3.147 14 M HA 0.454 4.933 4.480 -0.002 0.000 0.276 14 M C -1.641 174.503 176.300 -0.260 0.000 1.211 14 M CA -1.284 53.789 55.300 -0.377 0.000 0.820 14 M CB 1.782 33.934 32.600 -0.746 0.000 1.621 14 M HN 0.422 nan 8.290 nan 0.000 0.507 15 K N 0.595 120.874 120.400 -0.202 0.000 2.319 15 K HA 0.447 4.765 4.320 -0.002 0.000 0.265 15 K C 1.109 177.708 176.600 -0.002 0.000 1.000 15 K CA 0.553 56.788 56.287 -0.087 0.000 0.943 15 K CB 1.292 33.747 32.500 -0.076 0.000 0.950 15 K HN 0.733 nan 8.250 nan 0.000 0.485 16 A N 2.473 125.334 122.820 0.068 0.000 1.869 16 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 16 A C 2.173 179.834 177.584 0.129 0.000 1.203 16 A CA 2.576 54.704 52.037 0.151 0.000 0.638 16 A CB -0.994 18.083 19.000 0.129 0.000 0.831 16 A HN 0.855 nan 8.150 nan 0.000 0.450 17 A N -0.498 122.360 122.820 0.062 0.000 2.019 17 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 17 A C 1.859 179.453 177.584 0.016 0.000 1.164 17 A CA 1.632 53.697 52.037 0.047 0.000 0.644 17 A CB -0.528 18.486 19.000 0.024 0.000 0.805 17 A HN 0.726 nan 8.150 nan 0.000 0.449 18 E N -1.258 118.916 120.200 -0.044 0.000 2.046 18 E HA -0.220 4.129 4.350 -0.002 0.000 0.190 18 E C 1.813 178.332 176.600 -0.134 0.000 0.982 18 E CA 1.110 57.435 56.400 -0.126 0.000 0.800 18 E CB -0.347 29.219 29.700 -0.224 0.000 0.756 18 E HN 0.834 nan 8.360 nan 0.000 0.449 19 W N 1.450 122.641 121.300 -0.181 0.000 2.305 19 W HA -0.258 4.400 4.660 -0.002 0.000 0.308 19 W C 2.682 179.160 176.519 -0.068 0.000 1.226 19 W CA 1.111 58.306 57.345 -0.250 0.000 1.253 19 W CB -0.270 28.812 29.460 -0.629 0.000 1.146 19 W HN 0.117 nan 8.180 nan 0.000 0.507 20 A N 0.704 123.664 122.820 0.233 0.000 2.084 20 A HA -0.207 4.111 4.320 -0.002 0.000 0.221 20 A C 1.681 179.342 177.584 0.129 0.000 1.161 20 A CA 1.888 54.033 52.037 0.180 0.000 0.653 20 A CB -0.695 18.381 19.000 0.126 0.000 0.802 20 A HN 0.516 nan 8.150 nan 0.000 0.457 21 R N -1.245 119.311 120.500 0.093 0.000 2.668 21 R HA 0.374 4.713 4.340 -0.002 0.000 0.435 21 R C -0.189 176.141 176.300 0.050 0.000 1.059 21 R CA 0.209 56.347 56.100 0.063 0.000 1.073 21 R CB -0.359 29.961 30.300 0.033 0.000 1.401 21 R HN 0.151 nan 8.270 nan 0.000 0.590 22 S N 1.216 116.970 115.700 0.090 0.000 2.616 22 S HA 0.138 4.606 4.470 -0.002 0.000 0.277 22 S C 0.375 175.049 174.600 0.124 0.000 1.234 22 S CA -0.438 57.807 58.200 0.074 0.000 1.028 22 S CB 1.286 64.526 63.200 0.067 0.000 0.988 22 S HN 0.497 nan 8.310 nan 0.000 0.522 23 D N 1.907 122.363 120.400 0.093 0.000 2.395 23 D HA 0.077 4.716 4.640 -0.002 0.000 0.213 23 D C 0.099 176.470 176.300 0.118 0.000 1.110 23 D CA -0.110 53.947 54.000 0.095 0.000 0.835 23 D CB -0.346 40.490 40.800 0.060 0.000 0.965 23 D HN 0.243 nan 8.370 nan 0.000 0.505 24 V N 2.094 122.104 119.914 0.160 0.000 2.529 24 V HA 0.047 4.165 4.120 -0.002 0.000 0.292 24 V C 0.461 176.689 176.094 0.223 0.000 1.028 24 V CA -0.163 62.253 62.300 0.194 0.000 1.074 24 V CB 0.918 32.903 31.823 0.270 0.000 0.958 24 V HN 0.159 nan 8.190 nan 0.000 0.481 25 I N 6.432 127.097 120.570 0.157 0.000 2.307 25 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 25 I C 0.255 176.443 176.117 0.119 0.000 1.021 25 I CA -0.402 60.969 61.300 0.119 0.000 1.224 25 I CB 0.923 38.973 38.000 0.084 0.000 1.376 25 I HN 0.435 nan 8.210 nan 0.000 0.470 26 L N 6.093 127.383 121.223 0.111 0.000 2.490 26 L HA 0.117 4.455 4.340 -0.002 0.000 0.274 26 L C 0.652 177.548 176.870 0.044 0.000 1.201 26 L CA -0.156 54.739 54.840 0.093 0.000 0.869 26 L CB 0.390 42.476 42.059 0.045 0.000 1.123 26 L HN 0.363 nan 8.230 nan 0.000 0.484 27 L N 2.533 123.793 121.223 0.062 0.000 2.482 27 L HA 0.014 4.353 4.340 -0.002 0.000 0.273 27 L C 0.970 177.851 176.870 0.017 0.000 1.228 27 L CA 0.008 54.874 54.840 0.044 0.000 0.827 27 L CB 0.079 42.172 42.059 0.056 0.000 1.099 27 L HN 0.627 nan 8.230 nan 0.000 0.494 28 E N 1.193 121.400 120.200 0.012 0.000 2.585 28 E HA -0.119 4.229 4.350 -0.002 0.000 0.252 28 E C 0.860 177.462 176.600 0.003 0.000 0.981 28 E CA 0.820 57.217 56.400 -0.004 0.000 0.943 28 E CB 0.286 29.992 29.700 0.010 0.000 0.923 28 E HN 0.770 nan 8.360 nan 0.000 0.486 29 S N 2.240 117.930 115.700 -0.017 0.000 2.691 29 S HA -0.317 4.151 4.470 -0.002 0.000 0.262 29 S C 0.198 174.810 174.600 0.020 0.000 1.284 29 S CA 1.332 59.528 58.200 -0.006 0.000 1.372 29 S CB -1.373 61.833 63.200 0.010 0.000 1.693 29 S HN 0.751 nan 8.310 nan 0.000 0.647 30 E N 1.357 121.582 120.200 0.041 0.000 2.366 30 E HA 0.426 4.774 4.350 -0.002 0.000 0.266 30 E C -0.007 176.644 176.600 0.085 0.000 1.015 30 E CA -0.143 56.317 56.400 0.100 0.000 0.906 30 E CB 0.295 30.066 29.700 0.117 0.000 0.979 30 E HN 0.619 nan 8.360 nan 0.000 0.443 31 I N 3.433 124.081 120.570 0.129 0.000 2.428 31 I HA 0.297 4.466 4.170 -0.002 0.000 0.289 31 I C 0.703 176.907 176.117 0.144 0.000 1.019 31 I CA -0.135 61.152 61.300 -0.021 0.000 1.351 31 I CB 1.513 39.249 38.000 -0.441 0.000 1.412 31 I HN 0.522 nan 8.210 nan 0.000 0.513 32 G N 5.249 114.131 108.800 0.137 0.000 2.524 32 G HA2 0.607 4.565 3.960 -0.002 0.000 0.310 32 G HA3 0.607 4.565 3.960 -0.002 0.000 0.310 32 G C -1.782 173.358 174.900 0.401 0.000 1.279 32 G CA -0.321 44.986 45.100 0.345 0.000 0.974 32 G HN 0.342 nan 8.290 nan 0.000 0.484 33 F N 0.804 120.958 119.950 0.341 0.000 2.493 33 F HA 0.488 5.014 4.527 -0.002 0.000 0.329 33 F C 0.082 176.114 175.800 0.385 0.000 1.126 33 F CA -1.105 57.065 58.000 0.283 0.000 0.937 33 F CB 2.087 41.227 39.000 0.233 0.000 1.146 33 F HN 0.432 nan 8.300 nan 0.000 0.442 34 E N 3.736 123.711 120.200 -0.376 0.000 2.003 34 E HA 0.093 4.441 4.350 -0.002 0.000 0.279 34 E C 0.971 177.105 176.600 -0.777 0.000 1.132 34 E CA 0.174 56.403 56.400 -0.284 0.000 0.888 34 E CB 0.817 30.468 29.700 -0.081 0.000 1.056 34 E HN 0.798 nan 8.360 nan 0.000 0.399 35 T N 0.091 114.410 114.554 -0.392 0.000 2.849 35 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 35 T C 1.156 175.749 174.700 -0.179 0.000 1.066 35 T CA 1.499 63.478 62.100 -0.203 0.000 1.130 35 T CB -0.026 68.862 68.868 0.033 0.000 0.864 35 T HN 0.477 nan 8.240 nan 0.000 0.481 36 D N 1.095 121.382 120.400 -0.189 0.000 2.350 36 D HA -0.012 4.626 4.640 -0.002 0.000 0.213 36 D C 1.752 177.908 176.300 -0.239 0.000 1.031 36 D CA 1.038 54.946 54.000 -0.153 0.000 0.861 36 D CB -0.305 40.439 40.800 -0.093 0.000 0.926 36 D HN 0.649 nan 8.370 nan 0.000 0.520 37 T N -4.634 109.684 114.554 -0.393 0.000 2.964 37 T HA 0.395 4.744 4.350 -0.002 0.000 0.249 37 T C 1.786 175.940 174.700 -0.911 0.000 1.000 37 T CA 0.626 62.302 62.100 -0.706 0.000 0.992 37 T CB 0.610 68.972 68.868 -0.842 0.000 1.087 37 T HN 0.252 nan 8.240 nan 0.000 0.489 38 G N 1.356 109.775 108.800 -0.634 0.000 2.176 38 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.253 38 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.253 38 G C -0.197 174.692 174.900 -0.018 0.000 0.979 38 G CA -0.133 44.808 45.100 -0.264 0.000 0.641 38 G HN 0.486 nan 8.290 nan 0.000 0.530 39 F N 1.564 121.426 119.950 -0.147 0.000 2.399 39 F HA 0.755 5.281 4.527 -0.002 0.000 0.342 39 F C 0.776 176.636 175.800 0.101 0.000 1.106 39 F CA -1.114 56.891 58.000 0.009 0.000 1.196 39 F CB 1.289 40.302 39.000 0.022 0.000 1.163 39 F HN 0.346 nan 8.300 nan 0.000 0.547 40 A N 4.238 127.304 122.820 0.410 0.000 2.330 40 A HA 0.929 5.247 4.320 -0.002 0.000 0.329 40 A C -0.321 177.349 177.584 0.143 0.000 1.135 40 A CA -0.807 51.405 52.037 0.292 0.000 0.817 40 A CB 1.244 20.346 19.000 0.171 0.000 1.269 40 A HN 0.818 nan 8.150 nan 0.000 0.469 41 R N -0.404 120.066 120.500 -0.051 0.000 2.740 41 R HA 0.690 5.028 4.340 -0.002 0.000 0.273 41 R C -0.991 175.119 176.300 -0.316 0.000 0.998 41 R CA -0.639 55.245 56.100 -0.360 0.000 0.900 41 R CB 2.538 32.233 30.300 -1.010 0.000 1.223 41 R HN 0.887 nan 8.270 nan 0.000 0.466 42 A N 0.767 123.410 122.820 -0.295 0.000 2.342 42 A HA 0.712 5.031 4.320 -0.002 0.000 0.323 42 A C 0.069 177.518 177.584 -0.224 0.000 1.125 42 A CA -0.590 51.328 52.037 -0.197 0.000 0.785 42 A CB 1.452 20.374 19.000 -0.131 0.000 1.221 42 A HN 0.762 nan 8.150 nan 0.000 0.463 43 G N 0.424 109.133 108.800 -0.150 0.000 2.554 43 G HA2 0.355 4.314 3.960 -0.002 0.000 0.238 43 G HA3 0.355 4.314 3.960 -0.002 0.000 0.238 43 G C 0.100 174.910 174.900 -0.150 0.000 1.259 43 G CA 0.492 45.505 45.100 -0.146 0.000 0.843 43 G HN 0.844 nan 8.290 nan 0.000 0.582 44 D N -1.794 118.481 120.400 -0.208 0.000 2.469 44 D HA 0.242 4.881 4.640 -0.002 0.000 0.213 44 D C 1.509 177.726 176.300 -0.138 0.000 1.135 44 D CA 0.643 54.521 54.000 -0.203 0.000 0.834 44 D CB 0.114 40.721 40.800 -0.322 0.000 1.009 44 D HN 1.086 nan 8.370 nan 0.000 0.507 45 G N 0.661 109.396 108.800 -0.108 0.000 2.195 45 G HA2 -0.339 3.619 3.960 -0.002 0.000 0.246 45 G HA3 -0.339 3.619 3.960 -0.002 0.000 0.246 45 G C 0.797 175.742 174.900 0.075 0.000 0.984 45 G CA 0.821 45.930 45.100 0.014 0.000 0.633 45 G HN 0.684 nan 8.290 nan 0.000 0.525 46 H N -2.308 116.760 119.070 -0.003 0.000 2.627 46 H HA 0.374 4.929 4.556 -0.002 0.000 0.211 46 H C 0.824 176.153 175.328 0.001 0.000 0.873 46 H CA 0.031 56.081 56.048 0.003 0.000 0.969 46 H CB -0.209 29.552 29.762 -0.002 0.000 1.328 46 H HN 0.182 nan 8.280 nan 0.000 0.423 47 N N 2.462 120.956 118.700 -0.343 0.000 2.492 47 N HA 0.082 4.820 4.740 -0.002 0.000 0.260 47 N C -0.204 175.260 175.510 -0.076 0.000 1.215 47 N CA -0.046 52.918 53.050 -0.144 0.000 0.923 47 N CB 0.940 39.284 38.487 -0.237 0.000 1.092 47 N HN 0.337 nan 8.380 nan 0.000 0.448 48 R N 1.147 121.648 120.500 0.003 0.000 2.784 48 R HA -0.033 4.306 4.340 -0.002 0.000 0.266 48 R C 1.361 177.680 176.300 0.032 0.000 1.044 48 R CA -0.201 55.940 56.100 0.067 0.000 1.151 48 R CB 0.321 30.682 30.300 0.101 0.000 1.037 48 R HN 0.572 nan 8.270 nan 0.000 0.478 49 F N 1.801 121.727 119.950 -0.039 0.000 2.045 49 F HA -0.338 4.188 4.527 -0.002 0.000 0.297 49 F C 2.264 177.953 175.800 -0.185 0.000 1.114 49 F CA 2.523 60.409 58.000 -0.191 0.000 1.207 49 F CB -0.170 38.678 39.000 -0.254 0.000 0.964 49 F HN 0.567 nan 8.300 nan 0.000 0.486 50 S N -0.896 114.928 115.700 0.206 0.000 2.488 50 S HA -0.203 4.265 4.470 -0.002 0.000 0.246 50 S C 1.161 175.711 174.600 -0.082 0.000 0.992 50 S CA 1.383 59.633 58.200 0.082 0.000 0.963 50 S CB -0.422 62.852 63.200 0.122 0.000 0.754 50 S HN 0.505 nan 8.310 nan 0.000 0.519 51 D N 0.591 120.916 120.400 -0.125 0.000 2.398 51 D HA 0.305 4.943 4.640 -0.002 0.000 0.210 51 D C 0.274 176.427 176.300 -0.244 0.000 1.094 51 D CA 0.009 53.919 54.000 -0.149 0.000 0.839 51 D CB 0.223 40.974 40.800 -0.081 0.000 0.963 51 D HN 0.383 nan 8.370 nan 0.000 0.506 52 L N 0.492 121.484 121.223 -0.386 0.000 2.439 52 L HA 0.420 4.758 4.340 -0.002 0.000 0.261 52 L C 1.300 177.870 176.870 -0.501 0.000 1.153 52 L CA -0.548 54.017 54.840 -0.458 0.000 0.808 52 L CB 1.001 42.680 42.059 -0.633 0.000 1.126 52 L HN -0.138 nan 8.230 nan 0.000 0.460 53 G N -0.328 108.222 108.800 -0.418 0.000 2.488 53 G HA2 0.414 4.372 3.960 -0.002 0.000 0.318 53 G HA3 0.414 4.372 3.960 -0.002 0.000 0.318 53 G C -1.030 173.585 174.900 -0.476 0.000 1.188 53 G CA -0.454 44.382 45.100 -0.440 0.000 0.944 53 G HN 0.296 nan 8.290 nan 0.000 0.495 54 Y N -0.639 119.530 120.300 -0.218 0.000 2.511 54 Y HA 0.070 4.618 4.550 -0.002 0.000 0.347 54 Y C 1.751 177.548 175.900 -0.173 0.000 1.257 54 Y CA -0.053 57.918 58.100 -0.214 0.000 1.469 54 Y CB 0.787 39.101 38.460 -0.243 0.000 1.353 54 Y HN 0.308 nan 8.280 nan 0.000 0.617 55 I N 0.225 120.817 120.570 0.037 0.000 3.334 55 I HA -0.072 4.097 4.170 -0.002 0.000 0.282 55 I C 0.343 176.448 176.117 -0.020 0.000 1.313 55 I CA 0.979 62.265 61.300 -0.024 0.000 1.396 55 I CB -0.182 37.804 38.000 -0.024 0.000 1.054 55 I HN 0.474 nan 8.210 nan 0.000 0.495 56 S N -0.185 115.510 115.700 -0.010 0.000 2.541 56 S HA 0.508 4.976 4.470 -0.002 0.000 0.271 56 S C -2.548 172.034 174.600 -0.031 0.000 1.133 56 S CA -1.141 57.041 58.200 -0.029 0.000 0.876 56 S CB 1.494 64.669 63.200 -0.042 0.000 1.105 56 S HN -0.117 nan 8.310 nan 0.000 0.470 57 P HA 0.277 nan 4.420 nan 0.000 0.266 57 P C -0.670 176.607 177.300 -0.039 0.000 1.195 57 P CA -0.015 63.067 63.100 -0.030 0.000 0.768 57 P CB 0.227 31.909 31.700 -0.031 0.000 0.838 58 L N 1.583 122.794 121.223 -0.021 0.000 3.291 58 L HA 0.255 4.594 4.340 -0.002 0.000 0.307 58 L C 0.066 176.942 176.870 0.010 0.000 1.303 58 L CA -0.113 54.715 54.840 -0.020 0.000 0.949 58 L CB 0.357 42.409 42.059 -0.011 0.000 1.375 58 L HN 0.322 nan 8.230 nan 0.000 0.596 59 D N -0.730 119.675 120.400 0.010 0.000 2.344 59 D HA 0.028 4.666 4.640 -0.002 0.000 0.239 59 D C 0.671 177.001 176.300 0.049 0.000 1.064 59 D CA -0.450 53.572 54.000 0.036 0.000 0.829 59 D CB 1.443 42.252 40.800 0.015 0.000 1.129 59 D HN 0.153 nan 8.370 nan 0.000 0.506 60 Y N 5.009 125.297 120.300 -0.019 0.000 2.151 60 Y HA -0.259 4.290 4.550 -0.002 0.000 0.284 60 Y C 1.428 177.319 175.900 -0.015 0.000 1.166 60 Y CA 1.830 59.920 58.100 -0.017 0.000 1.163 60 Y CB 0.019 38.471 38.460 -0.014 0.000 0.974 60 Y HN 0.424 nan 8.280 nan 0.000 0.511 61 N N 0.327 119.035 118.700 0.013 0.000 2.443 61 N HA -0.118 4.621 4.740 -0.002 0.000 0.184 61 N C 1.428 176.872 175.510 -0.110 0.000 1.037 61 N CA 1.326 54.342 53.050 -0.057 0.000 0.896 61 N CB -0.244 38.261 38.487 0.030 0.000 0.959 61 N HN 0.468 nan 8.380 nan 0.000 0.442 62 L N 0.167 121.329 121.223 -0.102 0.000 2.585 62 L HA 0.207 4.546 4.340 -0.002 0.000 0.226 62 L C 0.753 177.553 176.870 -0.117 0.000 1.113 62 L CA -0.085 54.703 54.840 -0.087 0.000 0.876 62 L CB -0.050 41.977 42.059 -0.054 0.000 1.072 62 L HN 0.006 nan 8.230 nan 0.000 0.468 63 L N 0.308 121.419 121.223 -0.188 0.000 2.479 63 L HA 0.064 4.403 4.340 -0.002 0.000 0.270 63 L C 0.842 177.614 176.870 -0.163 0.000 1.236 63 L CA 0.295 55.020 54.840 -0.191 0.000 0.823 63 L CB 0.447 42.327 42.059 -0.299 0.000 1.098 63 L HN 0.194 nan 8.230 nan 0.000 0.500 64 T N -2.467 112.014 114.554 -0.120 0.000 2.940 64 T HA 0.362 4.710 4.350 -0.002 0.000 0.288 64 T C 0.171 174.819 174.700 -0.088 0.000 1.045 64 T CA -0.796 61.248 62.100 -0.093 0.000 1.018 64 T CB 1.402 70.234 68.868 -0.061 0.000 1.151 64 T HN 0.585 nan 8.240 nan 0.000 0.529 65 N N 0.029 118.691 118.700 -0.064 0.000 2.725 65 N HA -0.150 4.588 4.740 -0.002 0.000 0.249 65 N C -0.508 174.970 175.510 -0.053 0.000 1.103 65 N CA 0.627 53.650 53.050 -0.046 0.000 0.707 65 N CB -1.323 37.145 38.487 -0.032 0.000 1.043 65 N HN 0.678 nan 8.380 nan 0.000 0.553 66 K N 0.511 120.857 120.400 -0.089 0.000 2.494 66 K HA 0.081 4.399 4.320 -0.002 0.000 0.273 66 K C -1.660 174.940 176.600 -0.000 0.000 0.970 66 K CA -0.495 55.738 56.287 -0.091 0.000 0.963 66 K CB 0.151 32.563 32.500 -0.147 0.000 0.913 66 K HN 0.154 nan 8.250 nan 0.000 0.502 67 P HA 0.056 nan 4.420 nan 0.000 0.279 67 P C -0.870 176.471 177.300 0.070 0.000 1.252 67 P CA -0.562 62.575 63.100 0.062 0.000 0.811 67 P CB 0.490 32.236 31.700 0.078 0.000 1.035 68 N N 1.760 120.487 118.700 0.045 0.000 2.671 68 N HA 0.011 4.749 4.740 -0.002 0.000 0.274 68 N C 0.942 176.477 175.510 0.043 0.000 1.188 68 N CA 0.010 53.084 53.050 0.040 0.000 1.065 68 N CB -0.695 37.807 38.487 0.024 0.000 1.415 68 N HN 0.187 nan 8.380 nan 0.000 0.511 69 I N 1.046 121.652 120.570 0.061 0.000 2.439 69 I HA -0.107 4.062 4.170 -0.002 0.000 0.251 69 I C 1.002 177.134 176.117 0.025 0.000 1.139 69 I CA 0.783 62.109 61.300 0.043 0.000 1.438 69 I CB -0.486 37.544 38.000 0.050 0.000 1.085 69 I HN 0.386 nan 8.210 nan 0.000 0.427 70 D N 0.614 121.032 120.400 0.030 0.000 2.347 70 D HA -0.009 4.629 4.640 -0.002 0.000 0.215 70 D C 2.124 178.433 176.300 0.014 0.000 0.976 70 D CA 0.706 54.717 54.000 0.019 0.000 0.884 70 D CB -0.080 40.733 40.800 0.021 0.000 0.915 70 D HN 0.316 nan 8.370 nan 0.000 0.526 71 G N -0.208 108.601 108.800 0.015 0.000 2.920 71 G HA2 0.094 4.052 3.960 -0.002 0.000 0.208 71 G HA3 0.094 4.052 3.960 -0.002 0.000 0.208 71 G C 0.634 175.539 174.900 0.008 0.000 1.159 71 G CA -0.100 45.007 45.100 0.011 0.000 0.784 71 G HN 0.170 nan 8.290 nan 0.000 0.535 72 L N 0.910 122.137 121.223 0.008 0.000 2.357 72 L HA 0.611 4.950 4.340 -0.002 0.000 0.273 72 L C 0.513 177.383 176.870 0.001 0.000 1.080 72 L CA -0.994 53.848 54.840 0.004 0.000 0.803 72 L CB 1.718 43.779 42.059 0.003 0.000 1.174 72 L HN 0.034 nan 8.230 nan 0.000 0.443 73 A N 1.251 124.071 122.820 -0.000 0.000 2.366 73 A HA 0.511 4.830 4.320 -0.002 0.000 0.272 73 A C 0.252 177.833 177.584 -0.004 0.000 1.135 73 A CA -0.402 51.634 52.037 -0.002 0.000 0.804 73 A CB 0.331 19.331 19.000 -0.001 0.000 1.064 73 A HN 0.726 nan 8.150 nan 0.000 0.499 74 T N 0.409 114.960 114.554 -0.005 0.000 2.909 74 T HA 0.321 4.670 4.350 -0.002 0.000 0.289 74 T C 0.855 175.551 174.700 -0.007 0.000 1.005 74 T CA -0.592 61.503 62.100 -0.008 0.000 1.084 74 T CB 1.031 69.894 68.868 -0.008 0.000 0.975 74 T HN 0.647 nan 8.240 nan 0.000 0.509 75 K N 1.346 121.741 120.400 -0.008 0.000 2.063 75 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 75 K C 2.186 178.782 176.600 -0.006 0.000 1.048 75 K CA 1.063 57.346 56.287 -0.007 0.000 0.928 75 K CB -0.682 31.813 32.500 -0.008 0.000 0.713 75 K HN 0.415 nan 8.250 nan 0.000 0.442 76 V N 1.937 121.847 119.914 -0.007 0.000 2.233 76 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 76 V C 2.411 178.502 176.094 -0.005 0.000 1.050 76 V CA 1.878 64.174 62.300 -0.006 0.000 1.010 76 V CB -0.433 31.386 31.823 -0.007 0.000 0.637 76 V HN 0.390 nan 8.190 nan 0.000 0.444 77 E N -0.354 119.843 120.200 -0.005 0.000 2.085 77 E HA -0.236 4.112 4.350 -0.002 0.000 0.194 77 E C 2.256 178.853 176.600 -0.004 0.000 0.994 77 E CA 1.950 58.348 56.400 -0.004 0.000 0.801 77 E CB -0.132 29.566 29.700 -0.003 0.000 0.743 77 E HN 0.646 nan 8.360 nan 0.000 0.453 78 T N 0.556 115.108 114.554 -0.004 0.000 2.652 78 T HA -0.185 4.163 4.350 -0.002 0.000 0.267 78 T C 1.867 176.565 174.700 -0.004 0.000 1.039 78 T CA 1.503 63.601 62.100 -0.003 0.000 1.153 78 T CB -0.346 68.520 68.868 -0.003 0.000 0.863 78 T HN 0.325 nan 8.240 nan 0.000 0.428 79 A N 1.496 124.313 122.820 -0.004 0.000 1.940 79 A HA -0.195 4.124 4.320 -0.002 0.000 0.219 79 A C 2.300 179.881 177.584 -0.005 0.000 1.176 79 A CA 1.594 53.629 52.037 -0.005 0.000 0.631 79 A CB -0.664 18.333 19.000 -0.005 0.000 0.814 79 A HN 0.592 nan 8.150 nan 0.000 0.446 80 Q N -0.314 119.483 119.800 -0.004 0.000 2.096 80 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 80 Q C 2.037 178.034 176.000 -0.004 0.000 0.982 80 Q CA 1.860 57.660 55.803 -0.004 0.000 0.850 80 Q CB -0.265 28.471 28.738 -0.004 0.000 0.901 80 Q HN 0.685 nan 8.270 nan 0.000 0.422 81 K N 0.558 120.956 120.400 -0.003 0.000 2.097 81 K HA -0.064 4.254 4.320 -0.002 0.000 0.205 81 K C 2.083 178.681 176.600 -0.004 0.000 1.050 81 K CA 0.778 57.063 56.287 -0.003 0.000 0.938 81 K CB -0.043 32.455 32.500 -0.002 0.000 0.718 81 K HN 0.108 nan 8.250 nan 0.000 0.442 82 L N 0.889 122.110 121.223 -0.004 0.000 2.131 82 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 82 L C 2.561 179.427 176.870 -0.006 0.000 1.092 82 L CA 1.170 56.008 54.840 -0.005 0.000 0.759 82 L CB -0.263 41.794 42.059 -0.005 0.000 0.903 82 L HN 0.245 nan 8.230 nan 0.000 0.435 83 Q N -0.295 119.502 119.800 -0.006 0.000 2.364 83 Q HA -0.208 4.130 4.340 -0.002 0.000 0.207 83 Q C 1.985 177.981 176.000 -0.007 0.000 0.970 83 Q CA 1.056 56.855 55.803 -0.007 0.000 0.888 83 Q CB 0.164 28.899 28.738 -0.006 0.000 0.951 83 Q HN 0.562 nan 8.270 nan 0.000 0.469 84 Q N -0.461 119.336 119.800 -0.006 0.000 2.424 84 Q HA 0.023 4.361 4.340 -0.002 0.000 0.204 84 Q C -0.238 175.758 176.000 -0.006 0.000 0.933 84 Q CA 0.351 56.151 55.803 -0.006 0.000 0.929 84 Q CB 0.495 29.230 28.738 -0.004 0.000 1.037 84 Q HN -0.029 nan 8.270 nan 0.000 0.511 85 K N 1.022 121.418 120.400 -0.006 0.000 2.143 85 K HA 0.444 4.762 4.320 -0.002 0.000 0.272 85 K C -0.529 176.066 176.600 -0.009 0.000 1.001 85 K CA -0.359 55.924 56.287 -0.006 0.000 0.915 85 K CB 1.277 33.774 32.500 -0.005 0.000 1.047 85 K HN -0.007 nan 8.250 nan 0.000 0.458 86 A N 3.251 126.064 122.820 -0.010 0.000 2.409 86 A HA 0.131 4.450 4.320 -0.002 0.000 0.267 86 A C -0.219 177.356 177.584 -0.016 0.000 1.127 86 A CA -0.420 51.608 52.037 -0.015 0.000 0.795 86 A CB 0.001 18.991 19.000 -0.017 0.000 1.061 86 A HN 0.601 nan 8.150 nan 0.000 0.502 87 D N 2.446 122.834 120.400 -0.020 0.000 2.414 87 D HA 0.040 4.679 4.640 -0.002 0.000 0.242 87 D C 0.962 177.248 176.300 -0.023 0.000 1.129 87 D CA 0.145 54.134 54.000 -0.019 0.000 0.885 87 D CB 1.057 41.844 40.800 -0.022 0.000 1.198 87 D HN 0.603 nan 8.370 nan 0.000 0.437 88 K N 1.456 121.847 120.400 -0.015 0.000 2.059 88 K HA -0.270 4.049 4.320 -0.002 0.000 0.212 88 K C 1.927 178.514 176.600 -0.022 0.000 1.050 88 K CA 1.956 58.236 56.287 -0.012 0.000 0.927 88 K CB 0.013 32.511 32.500 -0.003 0.000 0.714 88 K HN 0.576 nan 8.250 nan 0.000 0.447 89 E N 0.173 120.357 120.200 -0.026 0.000 2.150 89 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 89 E C 1.361 177.918 176.600 -0.072 0.000 0.985 89 E CA 1.688 58.067 56.400 -0.036 0.000 0.814 89 E CB -0.265 29.420 29.700 -0.025 0.000 0.752 89 E HN 0.264 nan 8.360 nan 0.000 0.466 90 T N -1.299 113.209 114.554 -0.076 0.000 3.317 90 T HA 0.265 4.613 4.350 -0.002 0.000 0.250 90 T C 0.114 174.715 174.700 -0.165 0.000 1.106 90 T CA -0.378 61.657 62.100 -0.109 0.000 0.986 90 T CB 0.117 68.939 68.868 -0.077 0.000 1.010 90 T HN 0.021 nan 8.240 nan 0.000 0.560 91 V N 0.905 120.712 119.914 -0.178 0.000 2.891 91 V HA 0.347 4.466 4.120 -0.002 0.000 0.304 91 V C -1.464 174.553 176.094 -0.130 0.000 1.171 91 V CA -1.441 60.757 62.300 -0.171 0.000 0.943 91 V CB 1.983 33.766 31.823 -0.067 0.000 1.037 91 V HN 0.287 nan 8.190 nan 0.000 0.427 92 Y N 2.575 122.875 120.300 -0.001 0.000 2.359 92 Y HA 0.411 4.960 4.550 -0.002 0.000 0.330 92 Y C 1.400 177.299 175.900 -0.001 0.000 1.143 92 Y CA -0.413 57.686 58.100 -0.001 0.000 1.318 92 Y CB 0.949 39.408 38.460 -0.001 0.000 1.234 92 Y HN 0.806 nan 8.280 nan 0.000 0.522 93 T N -0.661 114.009 114.554 0.194 0.000 2.802 93 T HA 0.126 4.474 4.350 -0.002 0.000 0.305 93 T C 1.248 175.996 174.700 0.079 0.000 1.053 93 T CA -0.658 61.502 62.100 0.100 0.000 1.058 93 T CB 0.770 69.679 68.868 0.069 0.000 0.988 93 T HN 0.677 nan 8.240 nan 0.000 0.539 94 K N 0.639 121.066 120.400 0.046 0.000 2.074 94 K HA -0.129 4.190 4.320 -0.002 0.000 0.209 94 K C 2.617 179.221 176.600 0.008 0.000 1.048 94 K CA 1.489 57.791 56.287 0.026 0.000 0.926 94 K CB -0.683 31.828 32.500 0.018 0.000 0.713 94 K HN 0.726 nan 8.250 nan 0.000 0.444 95 A N 1.510 124.335 122.820 0.007 0.000 1.845 95 A HA -0.227 4.092 4.320 -0.002 0.000 0.215 95 A C 1.891 179.454 177.584 -0.035 0.000 1.195 95 A CA 1.748 53.780 52.037 -0.009 0.000 0.616 95 A CB -0.581 18.417 19.000 -0.002 0.000 0.832 95 A HN 0.327 nan 8.150 nan 0.000 0.443 96 E N -0.054 120.125 120.200 -0.035 0.000 2.219 96 E HA -0.139 4.209 4.350 -0.002 0.000 0.198 96 E C 2.228 178.695 176.600 -0.222 0.000 0.998 96 E CA 1.247 57.573 56.400 -0.123 0.000 0.818 96 E CB -0.172 29.467 29.700 -0.101 0.000 0.741 96 E HN 0.546 nan 8.360 nan 0.000 0.477 97 S N 0.268 115.894 115.700 -0.123 0.000 2.368 97 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 97 S C 1.778 176.321 174.600 -0.095 0.000 1.029 97 S CA 0.721 58.853 58.200 -0.112 0.000 0.988 97 S CB 0.010 63.206 63.200 -0.005 0.000 0.838 97 S HN 0.143 nan 8.310 nan 0.000 0.462 98 K N 0.987 121.349 120.400 -0.063 0.000 2.057 98 K HA -0.028 4.291 4.320 -0.002 0.000 0.206 98 K C 2.325 178.889 176.600 -0.061 0.000 1.050 98 K CA 0.877 57.136 56.287 -0.047 0.000 0.935 98 K CB -0.304 32.178 32.500 -0.030 0.000 0.715 98 K HN 0.329 nan 8.250 nan 0.000 0.439 99 Q N 0.383 120.137 119.800 -0.077 0.000 2.152 99 Q HA -0.187 4.152 4.340 -0.002 0.000 0.206 99 Q C 1.789 177.733 176.000 -0.093 0.000 0.985 99 Q CA 1.392 57.147 55.803 -0.080 0.000 0.863 99 Q CB 0.155 28.839 28.738 -0.090 0.000 0.904 99 Q HN 0.286 nan 8.270 nan 0.000 0.422 100 E N 0.261 120.382 120.200 -0.133 0.000 2.051 100 E HA -0.073 4.276 4.350 -0.002 0.000 0.189 100 E C 2.223 178.775 176.600 -0.080 0.000 0.979 100 E CA 0.525 56.847 56.400 -0.130 0.000 0.803 100 E CB -0.272 29.303 29.700 -0.208 0.000 0.761 100 E HN 0.332 nan 8.360 nan 0.000 0.451 101 L N 1.391 122.573 121.223 -0.068 0.000 2.191 101 L HA -0.167 4.172 4.340 -0.002 0.000 0.212 101 L C 1.707 178.558 176.870 -0.033 0.000 1.103 101 L CA 0.890 55.705 54.840 -0.041 0.000 0.769 101 L CB -0.243 41.797 42.059 -0.031 0.000 0.908 101 L HN -0.051 nan 8.230 nan 0.000 0.438 102 D N 0.045 120.423 120.400 -0.037 0.000 2.348 102 D HA -0.103 4.536 4.640 -0.002 0.000 0.216 102 D C 1.857 178.141 176.300 -0.026 0.000 0.970 102 D CA 0.873 54.857 54.000 -0.028 0.000 0.889 102 D CB 0.109 40.892 40.800 -0.028 0.000 0.912 102 D HN 0.284 nan 8.370 nan 0.000 0.524 103 K N -0.032 120.349 120.400 -0.032 0.000 2.426 103 K HA 0.041 4.360 4.320 -0.002 0.000 0.193 103 K C 0.376 176.961 176.600 -0.025 0.000 1.028 103 K CA 0.235 56.504 56.287 -0.029 0.000 1.047 103 K CB 0.587 33.066 32.500 -0.035 0.000 0.821 103 K HN -0.125 nan 8.250 nan 0.000 0.513 104 K N 1.106 121.491 120.400 -0.024 0.000 2.118 104 K HA 0.236 4.555 4.320 -0.002 0.000 0.254 104 K C -0.538 176.053 176.600 -0.015 0.000 0.961 104 K CA -0.948 55.327 56.287 -0.020 0.000 0.876 104 K CB 1.434 33.923 32.500 -0.019 0.000 1.077 104 K HN -0.089 nan 8.250 nan 0.000 0.440 105 L N 2.507 123.722 121.223 -0.013 0.000 2.305 105 L HA 0.233 4.572 4.340 -0.002 0.000 0.281 105 L C -0.247 176.622 176.870 -0.002 0.000 1.085 105 L CA -0.089 54.747 54.840 -0.007 0.000 0.813 105 L CB 0.412 42.467 42.059 -0.006 0.000 1.157 105 L HN 0.365 nan 8.230 nan 0.000 0.436 106 N N 4.745 123.446 118.700 0.001 0.000 2.518 106 N HA 0.117 4.855 4.740 -0.002 0.000 0.266 106 N C 1.046 176.561 175.510 0.009 0.000 1.196 106 N CA -0.100 52.952 53.050 0.004 0.000 0.947 106 N CB 1.228 39.718 38.487 0.004 0.000 1.098 106 N HN 0.702 nan 8.380 nan 0.000 0.450 107 L N 1.474 122.703 121.223 0.011 0.000 2.131 107 L HA -0.136 4.203 4.340 -0.002 0.000 0.210 107 L C 1.983 178.863 176.870 0.016 0.000 1.092 107 L CA 1.013 55.862 54.840 0.015 0.000 0.759 107 L CB -0.254 41.814 42.059 0.016 0.000 0.903 107 L HN 0.347 nan 8.230 nan 0.000 0.435 108 K N 0.563 120.971 120.400 0.013 0.000 2.280 108 K HA 0.066 4.385 4.320 -0.002 0.000 0.202 108 K C 0.929 177.537 176.600 0.014 0.000 1.047 108 K CA 0.879 57.174 56.287 0.012 0.000 0.942 108 K CB -0.339 32.167 32.500 0.010 0.000 0.739 108 K HN 0.444 nan 8.250 nan 0.000 0.457 109 G N -1.459 107.350 108.800 0.015 0.000 2.340 109 G HA2 0.338 4.297 3.960 -0.002 0.000 0.527 109 G HA3 0.338 4.297 3.960 -0.002 0.000 0.527 109 G C -0.487 174.421 174.900 0.014 0.000 1.381 109 G CA -0.484 44.626 45.100 0.017 0.000 1.001 109 G HN 0.442 nan 8.290 nan 0.000 0.626 110 G N -2.293 106.516 108.800 0.016 0.000 2.321 110 G HA2 0.645 4.603 3.960 -0.002 0.000 0.296 110 G HA3 0.645 4.603 3.960 -0.002 0.000 0.296 110 G C -1.742 173.166 174.900 0.014 0.000 1.287 110 G CA 0.401 45.508 45.100 0.012 0.000 0.846 110 G HN 1.715 nan 8.290 nan 0.000 0.508 111 V N 1.782 121.702 119.914 0.010 0.000 2.407 111 V HA 0.543 4.662 4.120 -0.002 0.000 0.291 111 V C 0.013 176.109 176.094 0.004 0.000 1.018 111 V CA -0.717 61.589 62.300 0.010 0.000 0.842 111 V CB 1.440 33.269 31.823 0.009 0.000 0.996 111 V HN 0.669 nan 8.190 nan 0.000 0.426 112 M N 3.810 123.412 119.600 0.004 0.000 2.216 112 M HA 0.304 4.782 4.480 -0.002 0.000 0.356 112 M C 1.027 177.324 176.300 -0.005 0.000 1.205 112 M CA -0.045 55.254 55.300 -0.001 0.000 1.122 112 M CB 1.223 33.824 32.600 0.002 0.000 1.571 112 M HN 0.820 nan 8.290 nan 0.000 0.464 113 T N -1.495 113.054 114.554 -0.008 0.000 3.010 113 T HA 0.387 4.736 4.350 -0.002 0.000 0.257 113 T C 0.689 175.382 174.700 -0.011 0.000 1.020 113 T CA 0.080 62.174 62.100 -0.010 0.000 0.938 113 T CB 0.323 69.185 68.868 -0.009 0.000 1.049 113 T HN 0.723 nan 8.240 nan 0.000 0.522 114 G N 0.208 109.001 108.800 -0.012 0.000 3.140 114 G HA2 0.562 4.520 3.960 -0.002 0.000 0.271 114 G HA3 0.562 4.520 3.960 -0.002 0.000 0.271 114 G C -1.503 173.391 174.900 -0.010 0.000 1.370 114 G CA -0.957 44.136 45.100 -0.012 0.000 1.014 114 G HN 0.360 nan 8.290 nan 0.000 0.541 115 Q N -0.427 119.367 119.800 -0.010 0.000 2.296 115 Q HA 0.347 4.686 4.340 -0.002 0.000 0.262 115 Q C -1.018 174.974 176.000 -0.013 0.000 0.981 115 Q CA -0.554 55.247 55.803 -0.003 0.000 0.905 115 Q CB 1.029 29.767 28.738 -0.000 0.000 1.186 115 Q HN 0.344 nan 8.270 nan 0.000 0.399 116 L N 5.201 126.425 121.223 0.002 0.000 2.270 116 L HA 0.351 4.690 4.340 -0.002 0.000 0.286 116 L C -1.052 175.806 176.870 -0.019 0.000 1.059 116 L CA 0.203 55.017 54.840 -0.043 0.000 0.839 116 L CB 0.608 42.664 42.059 -0.005 0.000 1.221 116 L HN 0.507 nan 8.230 nan 0.000 0.431 117 K N 4.433 124.778 120.400 -0.091 0.000 2.118 117 K HA 0.528 4.846 4.320 -0.002 0.000 0.267 117 K C -1.152 175.366 176.600 -0.137 0.000 0.991 117 K CA -0.328 55.956 56.287 -0.004 0.000 0.916 117 K CB 1.128 33.623 32.500 -0.007 0.000 1.041 117 K HN 0.299 nan 8.250 nan 0.000 0.455 118 F N 1.235 121.189 119.950 0.007 0.000 2.522 118 F HA 0.431 4.957 4.527 -0.002 0.000 0.324 118 F C 0.300 176.107 175.800 0.011 0.000 1.077 118 F CA -0.832 57.175 58.000 0.011 0.000 0.944 118 F CB 1.526 40.535 39.000 0.015 0.000 1.175 118 F HN 0.071 nan 8.300 nan 0.000 0.468 119 K N 2.943 123.448 120.400 0.176 0.000 2.896 119 K HA 0.323 4.642 4.320 -0.002 0.000 0.228 119 K C -2.899 173.763 176.600 0.104 0.000 1.151 119 K CA -1.521 54.832 56.287 0.111 0.000 1.035 119 K CB 0.893 33.428 32.500 0.058 0.000 1.263 119 K HN 0.341 nan 8.250 nan 0.000 0.574 120 P HA 0.206 nan 4.420 nan 0.000 0.271 120 P C 0.546 177.888 177.300 0.071 0.000 1.216 120 P CA -0.189 62.976 63.100 0.108 0.000 0.771 120 P CB 1.121 32.887 31.700 0.111 0.000 0.864 121 A N 3.261 126.115 122.820 0.057 0.000 2.014 121 A HA 0.356 4.675 4.320 -0.002 0.000 0.218 121 A C 0.935 178.543 177.584 0.039 0.000 1.163 121 A CA 0.828 52.890 52.037 0.041 0.000 0.652 121 A CB -1.085 17.933 19.000 0.032 0.000 0.808 121 A HN 0.954 nan 8.150 nan 0.000 0.449 122 A N -1.638 121.210 122.820 0.046 0.000 1.856 122 A HA -0.034 4.284 4.320 -0.002 0.000 0.234 122 A C 0.859 178.459 177.584 0.027 0.000 1.328 122 A CA 0.688 52.750 52.037 0.042 0.000 0.673 122 A CB -2.341 16.685 19.000 0.043 0.000 1.190 122 A HN 0.707 nan 8.150 nan 0.000 0.248 123 T N 0.431 115.000 114.554 0.024 0.000 2.737 123 T HA 0.088 4.437 4.350 -0.002 0.000 0.265 123 T C 1.621 176.316 174.700 -0.009 0.000 1.038 123 T CA 2.035 64.138 62.100 0.005 0.000 1.144 123 T CB 0.011 68.880 68.868 0.002 0.000 0.866 123 T HN 1.392 nan 8.240 nan 0.000 0.434 124 V N -1.407 118.505 119.914 -0.003 0.000 3.331 124 V HA 0.495 4.614 4.120 -0.002 0.000 0.259 124 V C 1.141 177.256 176.094 0.036 0.000 1.735 124 V CA -0.060 62.235 62.300 -0.009 0.000 1.032 124 V CB -0.344 31.433 31.823 -0.077 0.000 0.892 124 V HN 0.457 nan 8.190 nan 0.000 0.384 125 A N -0.520 122.335 122.820 0.059 0.000 2.799 125 A HA -0.332 3.986 4.320 -0.002 0.000 0.274 125 A C 0.547 178.233 177.584 0.169 0.000 1.393 125 A CA 1.796 53.893 52.037 0.099 0.000 0.909 125 A CB -2.180 16.868 19.000 0.081 0.000 1.012 125 A HN 1.417 nan 8.150 nan 0.000 0.653 126 Y N -2.663 117.648 120.300 0.018 0.000 2.893 126 Y HA -0.165 4.384 4.550 -0.002 0.000 0.458 126 Y C 0.679 176.587 175.900 0.013 0.000 1.197 126 Y CA 1.244 59.353 58.100 0.015 0.000 2.417 126 Y CB -1.156 37.314 38.460 0.017 0.000 1.230 126 Y HN 1.416 nan 8.280 nan 0.000 0.639 127 S N -0.104 115.901 115.700 0.508 0.000 2.570 127 S HA 0.599 5.067 4.470 -0.002 0.000 0.270 127 S C -0.511 174.022 174.600 -0.111 0.000 1.149 127 S CA 0.232 58.544 58.200 0.188 0.000 0.837 127 S CB 1.690 65.037 63.200 0.244 0.000 1.124 127 S HN 1.218 nan 8.310 nan 0.000 0.465 128 S N 1.020 116.685 115.700 -0.059 0.000 3.525 128 S HA -0.202 4.266 4.470 -0.002 0.000 0.629 128 S C 0.629 175.166 174.600 -0.105 0.000 2.621 128 S CA 1.298 59.446 58.200 -0.087 0.000 3.752 128 S CB -1.733 61.375 63.200 -0.152 0.000 0.260 128 S HN 1.977 nan 8.310 nan 0.000 1.214 129 S N 0.305 115.926 115.700 -0.132 0.000 2.815 129 S HA 0.469 4.938 4.470 -0.002 0.000 0.254 129 S C 0.355 174.872 174.600 -0.138 0.000 1.197 129 S CA 0.952 59.090 58.200 -0.103 0.000 1.216 129 S CB 0.470 63.627 63.200 -0.073 0.000 0.871 129 S HN 0.907 nan 8.310 nan 0.000 0.473 130 T N -0.846 113.590 114.554 -0.197 0.000 3.412 130 T HA 0.386 4.735 4.350 -0.002 0.000 0.305 130 T C 0.652 175.328 174.700 -0.039 0.000 0.892 130 T CA 0.287 62.297 62.100 -0.151 0.000 0.936 130 T CB -0.206 68.519 68.868 -0.239 0.000 1.202 130 T HN 0.565 nan 8.240 nan 0.000 0.621 131 G N -0.227 108.556 108.800 -0.030 0.000 2.568 131 G HA2 0.645 4.604 3.960 -0.002 0.000 0.293 131 G HA3 0.645 4.604 3.960 -0.002 0.000 0.293 131 G C 0.332 175.254 174.900 0.036 0.000 1.347 131 G CA -0.105 45.033 45.100 0.064 0.000 1.039 131 G HN 1.124 nan 8.290 nan 0.000 0.523 132 G N -2.784 106.040 108.800 0.041 0.000 2.907 132 G HA2 0.382 4.341 3.960 -0.002 0.000 0.686 132 G HA3 0.382 4.341 3.960 -0.002 0.000 0.686 132 G C 0.717 175.610 174.900 -0.012 0.000 1.115 132 G CA 0.282 45.383 45.100 0.003 0.000 0.760 132 G HN 1.681 nan 8.290 nan 0.000 0.620 133 A N 0.827 123.604 122.820 -0.071 0.000 1.930 133 A HA 0.411 4.730 4.320 -0.002 0.000 0.217 133 A C 1.389 178.850 177.584 -0.205 0.000 1.175 133 A CA 2.209 54.182 52.037 -0.107 0.000 0.627 133 A CB 0.090 18.946 19.000 -0.240 0.000 0.815 133 A HN 1.754 nan 8.150 nan 0.000 0.443 134 V N 1.503 121.244 119.914 -0.288 0.000 2.384 134 V HA 0.353 4.471 4.120 -0.002 0.000 0.287 134 V C -0.652 175.396 176.094 -0.077 0.000 1.020 134 V CA -0.817 61.369 62.300 -0.191 0.000 0.850 134 V CB 1.421 33.076 31.823 -0.279 0.000 0.987 134 V HN 0.530 nan 8.190 nan 0.000 0.436 135 N N 5.729 124.417 118.700 -0.020 0.000 2.491 135 N HA 0.502 5.241 4.740 -0.002 0.000 0.274 135 N C -1.459 174.051 175.510 0.001 0.000 1.023 135 N CA -0.340 52.705 53.050 -0.008 0.000 0.902 135 N CB 1.655 40.145 38.487 0.006 0.000 1.267 135 N HN 0.602 nan 8.380 nan 0.000 0.503 136 I N 2.026 122.593 120.570 -0.005 0.000 2.382 136 I HA 0.208 4.376 4.170 -0.002 0.000 0.286 136 I C -0.582 175.533 176.117 -0.003 0.000 1.002 136 I CA -0.780 60.521 61.300 0.001 0.000 1.135 136 I CB 1.785 39.786 38.000 0.001 0.000 1.288 136 I HN 0.337 nan 8.210 nan 0.000 0.448 137 D N 7.504 127.903 120.400 -0.001 0.000 2.414 137 D HA 0.363 5.002 4.640 -0.002 0.000 0.232 137 D C -0.018 176.280 176.300 -0.004 0.000 1.070 137 D CA -0.309 53.687 54.000 -0.006 0.000 0.839 137 D CB 1.502 42.298 40.800 -0.007 0.000 1.079 137 D HN 0.430 nan 8.370 nan 0.000 0.521 138 L N 2.613 123.832 121.223 -0.006 0.000 2.818 138 L HA 0.177 4.515 4.340 -0.002 0.000 0.243 138 L C 1.852 178.717 176.870 -0.008 0.000 1.185 138 L CA -0.244 54.594 54.840 -0.004 0.000 0.988 138 L CB 0.159 42.217 42.059 -0.001 0.000 1.292 138 L HN 0.197 nan 8.230 nan 0.000 0.519 139 S N -0.147 115.546 115.700 -0.012 0.000 2.440 139 S HA -0.123 4.346 4.470 -0.002 0.000 0.238 139 S C 1.660 176.253 174.600 -0.012 0.000 1.010 139 S CA 1.439 59.630 58.200 -0.015 0.000 0.972 139 S CB -0.007 63.183 63.200 -0.017 0.000 0.774 139 S HN 0.457 nan 8.310 nan 0.000 0.501 140 S N 0.301 115.996 115.700 -0.007 0.000 2.602 140 S HA 0.276 4.745 4.470 -0.002 0.000 0.240 140 S C 0.191 174.789 174.600 -0.004 0.000 0.992 140 S CA -0.348 57.849 58.200 -0.005 0.000 0.971 140 S CB 0.852 64.050 63.200 -0.003 0.000 0.855 140 S HN 0.512 nan 8.310 nan 0.000 0.481 141 T N 0.320 114.872 114.554 -0.004 0.000 2.843 141 T HA 0.433 4.781 4.350 -0.002 0.000 0.302 141 T C -0.559 174.140 174.700 -0.002 0.000 1.232 141 T CA -0.718 61.381 62.100 -0.001 0.000 1.009 141 T CB 1.337 70.206 68.868 0.001 0.000 1.254 141 T HN 0.040 nan 8.240 nan 0.000 0.504 142 R N 0.856 121.355 120.500 -0.001 0.000 2.509 142 R HA 0.312 4.651 4.340 -0.002 0.000 0.300 142 R C 1.015 177.315 176.300 0.001 0.000 0.985 142 R CA -0.289 55.811 56.100 -0.001 0.000 1.092 142 R CB 0.737 31.036 30.300 -0.002 0.000 1.237 142 R HN 0.658 nan 8.270 nan 0.000 0.546 143 G N 0.429 109.230 108.800 0.002 0.000 2.511 143 G HA2 0.549 4.508 3.960 -0.002 0.000 0.316 143 G HA3 0.549 4.508 3.960 -0.002 0.000 0.316 143 G C -0.381 174.523 174.900 0.007 0.000 1.210 143 G CA -0.477 44.625 45.100 0.004 0.000 0.969 143 G HN 0.185 nan 8.290 nan 0.000 0.492 144 A N -0.737 122.088 122.820 0.008 0.000 2.366 144 A HA 0.584 4.903 4.320 -0.002 0.000 0.249 144 A C 1.524 179.118 177.584 0.016 0.000 1.084 144 A CA 0.561 52.606 52.037 0.013 0.000 0.794 144 A CB 0.375 19.383 19.000 0.014 0.000 1.034 144 A HN 1.168 nan 8.150 nan 0.000 0.491 145 G N -0.533 108.277 108.800 0.016 0.000 2.551 145 G HA2 0.301 4.260 3.960 -0.002 0.000 0.214 145 G HA3 0.301 4.260 3.960 -0.002 0.000 0.214 145 G C 0.082 174.996 174.900 0.023 0.000 1.250 145 G CA 0.998 46.108 45.100 0.016 0.000 0.825 145 G HN 0.808 nan 8.290 nan 0.000 0.549 146 V N 0.834 120.762 119.914 0.024 0.000 2.378 146 V HA 0.506 4.625 4.120 -0.002 0.000 0.288 146 V C -0.771 175.353 176.094 0.050 0.000 1.016 146 V CA -0.586 61.733 62.300 0.031 0.000 0.840 146 V CB 1.763 33.596 31.823 0.017 0.000 0.994 146 V HN 0.077 nan 8.190 nan 0.000 0.431 147 V N 6.299 126.260 119.914 0.078 0.000 2.326 147 V HA 0.458 4.576 4.120 -0.002 0.000 0.281 147 V C -0.313 175.897 176.094 0.192 0.000 1.015 147 V CA -0.403 61.975 62.300 0.130 0.000 0.823 147 V CB 1.882 33.787 31.823 0.136 0.000 1.009 147 V HN 0.624 nan 8.190 nan 0.000 0.436 148 V N 7.091 127.108 119.914 0.172 0.000 2.448 148 V HA 0.679 4.797 4.120 -0.002 0.000 0.295 148 V C -0.714 175.488 176.094 0.180 0.000 1.025 148 V CA -0.647 61.708 62.300 0.091 0.000 0.859 148 V CB 1.321 33.156 31.823 0.021 0.000 0.988 148 V HN 0.865 nan 8.190 nan 0.000 0.431 149 Y N 1.703 122.004 120.300 0.003 0.000 2.655 149 Y HA 0.875 5.424 4.550 -0.002 0.000 0.336 149 Y C -0.518 175.383 175.900 0.002 0.000 1.154 149 Y CA -1.459 56.642 58.100 0.001 0.000 1.055 149 Y CB 1.885 40.346 38.460 0.000 0.000 1.295 149 Y HN 0.485 nan 8.280 nan 0.000 0.465 150 S N 0.039 115.805 115.700 0.110 0.000 2.572 150 S HA 0.390 4.858 4.470 -0.002 0.000 0.274 150 S C -1.452 173.212 174.600 0.107 0.000 1.150 150 S CA -0.645 57.575 58.200 0.034 0.000 0.944 150 S CB 1.111 64.303 63.200 -0.013 0.000 1.071 150 S HN 0.773 nan 8.310 nan 0.000 0.479 151 D N 2.524 122.986 120.400 0.102 0.000 2.424 151 D HA 0.140 4.778 4.640 -0.002 0.000 0.220 151 D C -0.037 176.289 176.300 0.043 0.000 1.150 151 D CA -0.164 53.883 54.000 0.079 0.000 0.831 151 D CB 0.221 41.078 40.800 0.095 0.000 0.981 151 D HN 0.419 nan 8.370 nan 0.000 0.500 152 N N 1.356 120.073 118.700 0.028 0.000 2.444 152 N HA -0.034 4.704 4.740 -0.002 0.000 0.255 152 N C 0.859 176.379 175.510 0.016 0.000 1.255 152 N CA 0.187 53.247 53.050 0.016 0.000 0.933 152 N CB 1.153 39.641 38.487 0.003 0.000 1.143 152 N HN -0.120 nan 8.380 nan 0.000 0.453 153 D N -0.526 119.882 120.400 0.013 0.000 2.123 153 D HA -0.043 4.596 4.640 -0.002 0.000 0.200 153 D C 0.246 176.553 176.300 0.012 0.000 0.976 153 D CA 1.325 55.333 54.000 0.013 0.000 0.831 153 D CB 0.330 41.137 40.800 0.012 0.000 0.974 153 D HN 0.721 nan 8.370 nan 0.000 0.469 154 T N -3.568 110.992 114.554 0.010 0.000 2.787 154 T HA 0.567 4.915 4.350 -0.002 0.000 0.297 154 T C -0.612 174.091 174.700 0.005 0.000 1.221 154 T CA -0.792 61.313 62.100 0.009 0.000 1.006 154 T CB 2.879 71.752 68.868 0.009 0.000 1.328 154 T HN -0.067 nan 8.240 nan 0.000 0.509 155 S N -1.498 114.204 115.700 0.004 0.000 2.636 155 S HA 0.488 4.957 4.470 -0.002 0.000 0.268 155 S C -1.124 173.475 174.600 -0.000 0.000 1.159 155 S CA -0.554 57.645 58.200 -0.001 0.000 0.815 155 S CB 1.697 64.894 63.200 -0.004 0.000 1.130 155 S HN 0.747 nan 8.310 nan 0.000 0.471 156 D N 0.462 120.860 120.400 -0.003 0.000 2.407 156 D HA 0.304 4.943 4.640 -0.002 0.000 0.208 156 D C 0.473 176.772 176.300 -0.003 0.000 1.083 156 D CA 0.558 54.556 54.000 -0.002 0.000 0.844 156 D CB 0.959 41.758 40.800 -0.003 0.000 0.967 156 D HN 0.582 nan 8.370 nan 0.000 0.506 157 G N 1.240 110.037 108.800 -0.005 0.000 2.660 157 G HA2 0.545 4.504 3.960 -0.002 0.000 0.294 157 G HA3 0.545 4.504 3.960 -0.002 0.000 0.294 157 G C -2.686 172.210 174.900 -0.006 0.000 1.369 157 G CA -0.925 44.171 45.100 -0.006 0.000 0.912 157 G HN -0.215 nan 8.290 nan 0.000 0.479 158 P HA 0.282 nan 4.420 nan 0.000 0.274 158 P C 0.585 177.880 177.300 -0.008 0.000 1.256 158 P CA -0.651 62.447 63.100 -0.004 0.000 0.795 158 P CB 1.418 33.117 31.700 -0.002 0.000 1.038 159 L N -0.738 120.482 121.223 -0.005 0.000 2.046 159 L HA 0.067 4.406 4.340 -0.002 0.000 0.208 159 L C 1.603 178.468 176.870 -0.009 0.000 1.077 159 L CA 1.825 56.659 54.840 -0.010 0.000 0.747 159 L CB -0.779 41.281 42.059 0.002 0.000 0.896 159 L HN 0.511 nan 8.230 nan 0.000 0.432 160 M N -1.616 117.982 119.600 -0.004 0.000 2.378 160 M HA 0.442 4.921 4.480 -0.002 0.000 0.289 160 M C -1.062 175.236 176.300 -0.005 0.000 1.136 160 M CA -0.234 55.063 55.300 -0.004 0.000 0.917 160 M CB 2.088 34.688 32.600 -0.001 0.000 1.669 160 M HN -0.126 nan 8.290 nan 0.000 0.461 161 S N 5.627 121.322 115.700 -0.008 0.000 2.557 161 S HA 0.761 5.229 4.470 -0.002 0.000 0.291 161 S C -1.721 172.870 174.600 -0.016 0.000 1.116 161 S CA -0.721 57.473 58.200 -0.010 0.000 0.992 161 S CB 1.099 64.293 63.200 -0.011 0.000 1.028 161 S HN 0.785 nan 8.310 nan 0.000 0.484 162 L N 4.829 126.042 121.223 -0.017 0.000 2.343 162 L HA 0.658 4.997 4.340 -0.002 0.000 0.278 162 L C 0.025 176.868 176.870 -0.044 0.000 0.996 162 L CA -0.674 54.150 54.840 -0.026 0.000 0.831 162 L CB 1.758 43.811 42.059 -0.009 0.000 1.232 162 L HN 0.616 nan 8.230 nan 0.000 0.413 163 R N 1.932 122.387 120.500 -0.074 0.000 2.575 163 R HA 0.665 5.004 4.340 -0.002 0.000 0.293 163 R C -1.029 175.161 176.300 -0.183 0.000 0.983 163 R CA -0.328 55.714 56.100 -0.097 0.000 0.887 163 R CB 2.306 32.562 30.300 -0.074 0.000 1.184 163 R HN 0.730 nan 8.270 nan 0.000 0.445 164 T N 0.095 114.520 114.554 -0.214 0.000 2.841 164 T HA 0.425 4.773 4.350 -0.002 0.000 0.283 164 T C 0.720 175.291 174.700 -0.214 0.000 1.000 164 T CA -0.697 61.178 62.100 -0.374 0.000 0.977 164 T CB 1.938 70.433 68.868 -0.620 0.000 0.979 164 T HN 0.620 nan 8.240 nan 0.000 0.446 165 G N 1.490 110.172 108.800 -0.196 0.000 2.796 165 G HA2 0.193 4.152 3.960 -0.002 0.000 0.210 165 G HA3 0.193 4.152 3.960 -0.002 0.000 0.210 165 G C 0.365 175.241 174.900 -0.040 0.000 1.146 165 G CA -0.248 44.797 45.100 -0.091 0.000 0.779 165 G HN 0.605 nan 8.290 nan 0.000 0.535 166 K N 0.955 121.345 120.400 -0.016 0.000 2.244 166 K HA 0.285 4.603 4.320 -0.002 0.000 0.260 166 K C 0.015 176.668 176.600 0.089 0.000 0.951 166 K CA -0.690 55.626 56.287 0.049 0.000 0.826 166 K CB 2.234 34.785 32.500 0.084 0.000 1.108 166 K HN -0.133 nan 8.250 nan 0.000 0.433 167 E N 1.085 121.323 120.200 0.063 0.000 2.401 167 E HA -0.097 4.251 4.350 -0.002 0.000 0.199 167 E C 1.174 177.821 176.600 0.077 0.000 1.023 167 E CA 1.219 57.658 56.400 0.064 0.000 0.859 167 E CB 0.127 29.850 29.700 0.038 0.000 0.780 167 E HN 0.688 nan 8.360 nan 0.000 0.523 168 T N -2.172 112.436 114.554 0.090 0.000 3.067 168 T HA 0.006 4.354 4.350 -0.002 0.000 0.257 168 T C 0.812 175.561 174.700 0.082 0.000 1.105 168 T CA -0.488 61.653 62.100 0.068 0.000 1.104 168 T CB -0.379 68.519 68.868 0.050 0.000 0.925 168 T HN -0.044 nan 8.240 nan 0.000 0.498 169 F N 5.355 125.302 119.950 -0.004 0.000 2.548 169 F HA 0.072 4.598 4.527 -0.002 0.000 0.403 169 F C 1.029 176.823 175.800 -0.010 0.000 1.004 169 F CA -0.600 57.397 58.000 -0.005 0.000 1.177 169 F CB 0.387 39.386 39.000 -0.002 0.000 0.974 169 F HN 0.262 nan 8.300 nan 0.000 0.541 170 N N 3.946 122.296 118.700 -0.583 0.000 2.235 170 N HA 0.071 4.810 4.740 -0.002 0.000 0.231 170 N C -0.545 174.720 175.510 -0.408 0.000 1.177 170 N CA -0.175 52.663 53.050 -0.353 0.000 0.874 170 N CB 0.189 38.530 38.487 -0.243 0.000 1.097 170 N HN 0.487 nan 8.380 nan 0.000 0.518 171 Q N -0.144 119.279 119.800 -0.628 0.000 2.495 171 Q HA 0.462 4.801 4.340 -0.002 0.000 0.283 171 Q C -0.532 175.482 176.000 0.024 0.000 1.097 171 Q CA -0.624 54.995 55.803 -0.307 0.000 0.836 171 Q CB 1.703 30.255 28.738 -0.311 0.000 1.426 171 Q HN 0.029 nan 8.270 nan 0.000 0.459 172 S N -0.004 115.733 115.700 0.063 0.000 2.632 172 S HA 0.416 4.885 4.470 -0.002 0.000 0.271 172 S C 0.874 175.605 174.600 0.217 0.000 1.260 172 S CA 0.151 58.434 58.200 0.139 0.000 1.010 172 S CB 1.273 64.533 63.200 0.100 0.000 0.965 172 S HN 0.695 nan 8.310 nan 0.000 0.534 173 A N 0.974 123.893 122.820 0.166 0.000 1.872 173 A HA 0.188 4.507 4.320 -0.002 0.000 0.214 173 A C 0.474 178.126 177.584 0.113 0.000 1.187 173 A CA 1.066 53.173 52.037 0.117 0.000 0.614 173 A CB -0.241 18.796 19.000 0.061 0.000 0.826 173 A HN 0.540 nan 8.150 nan 0.000 0.442 174 L N -1.391 119.906 121.223 0.123 0.000 2.406 174 L HA 0.689 5.028 4.340 -0.002 0.000 0.272 174 L C -1.518 175.477 176.870 0.209 0.000 0.980 174 L CA -0.760 54.157 54.840 0.127 0.000 0.831 174 L CB 1.760 43.863 42.059 0.074 0.000 1.253 174 L HN 0.192 nan 8.230 nan 0.000 0.406 175 F N 6.115 126.082 119.950 0.029 0.000 2.449 175 F HA 0.734 5.260 4.527 -0.002 0.000 0.342 175 F C -1.251 174.565 175.800 0.028 0.000 1.127 175 F CA -0.907 57.110 58.000 0.028 0.000 0.975 175 F CB 1.622 40.638 39.000 0.026 0.000 1.146 175 F HN 0.201 nan 8.300 nan 0.000 0.444 176 V N 5.788 125.451 119.914 -0.419 0.000 2.357 176 V HA 0.286 4.405 4.120 -0.002 0.000 0.284 176 V C -0.995 174.707 176.094 -0.653 0.000 1.018 176 V CA -0.624 61.401 62.300 -0.458 0.000 0.841 176 V CB 1.396 33.115 31.823 -0.172 0.000 0.991 176 V HN 0.653 nan 8.190 nan 0.000 0.437 177 D N 4.023 124.027 120.400 -0.661 0.000 2.461 177 D HA 0.254 4.892 4.640 -0.002 0.000 0.240 177 D C -1.321 174.910 176.300 -0.114 0.000 1.094 177 D CA -0.271 53.468 54.000 -0.435 0.000 0.868 177 D CB 0.905 41.403 40.800 -0.504 0.000 1.062 177 D HN 0.472 nan 8.370 nan 0.000 0.530 178 Y N 2.708 122.912 120.300 -0.159 0.000 2.364 178 Y HA 0.458 5.007 4.550 -0.003 0.000 0.340 178 Y C -0.772 175.090 175.900 -0.063 0.000 0.975 178 Y CA -0.698 57.339 58.100 -0.104 0.000 1.089 178 Y CB 1.174 39.581 38.460 -0.088 0.000 1.192 178 Y HN 0.065 nan 8.280 nan 0.000 0.454 179 K N 4.297 124.284 120.400 -0.689 0.000 2.324 179 K HA 0.809 5.127 4.320 -0.002 0.000 0.253 179 K C -0.592 175.368 176.600 -1.067 0.000 0.932 179 K CA -0.582 55.331 56.287 -0.624 0.000 0.799 179 K CB 2.027 34.343 32.500 -0.305 0.000 1.154 179 K HN 0.954 nan 8.250 nan 0.000 0.425 180 G N -0.461 107.958 108.800 -0.634 0.000 2.336 180 G HA2 0.050 4.009 3.960 -0.002 0.000 0.286 180 G HA3 0.050 4.009 3.960 -0.002 0.000 0.286 180 G C -0.114 174.795 174.900 0.015 0.000 1.269 180 G CA -0.153 44.747 45.100 -0.333 0.000 0.873 180 G HN 0.451 nan 8.290 nan 0.000 0.494 181 T N -3.092 111.522 114.554 0.100 0.000 3.043 181 T HA 0.479 4.827 4.350 -0.002 0.000 0.272 181 T C 0.877 175.643 174.700 0.110 0.000 0.990 181 T CA 1.361 63.514 62.100 0.089 0.000 0.897 181 T CB 0.714 69.605 68.868 0.039 0.000 1.111 181 T HN 0.842 nan 8.240 nan 0.000 0.529 182 T N 1.437 116.092 114.554 0.169 0.000 2.768 182 T HA 0.410 4.759 4.350 -0.002 0.000 0.268 182 T C -0.822 173.887 174.700 0.015 0.000 0.969 182 T CA -0.856 61.297 62.100 0.087 0.000 1.008 182 T CB 0.816 69.720 68.868 0.060 0.000 1.371 182 T HN 0.159 nan 8.240 nan 0.000 0.587 183 N N 1.283 119.925 118.700 -0.096 0.000 2.497 183 N HA 0.257 4.995 4.740 -0.002 0.000 0.268 183 N C 0.994 176.186 175.510 -0.530 0.000 1.171 183 N CA 0.183 53.096 53.050 -0.227 0.000 0.948 183 N CB 1.451 39.851 38.487 -0.145 0.000 1.069 183 N HN 0.689 nan 8.380 nan 0.000 0.460 184 A N 2.859 125.192 122.820 -0.812 0.000 1.883 184 A HA -0.056 4.262 4.320 -0.002 0.000 0.217 184 A C 0.827 178.106 177.584 -0.510 0.000 1.186 184 A CA 1.269 52.608 52.037 -1.163 0.000 0.624 184 A CB 0.140 18.708 19.000 -0.719 0.000 0.822 184 A HN 0.456 nan 8.150 nan 0.000 0.444 185 V N 0.066 119.799 119.914 -0.302 0.000 2.623 185 V HA 0.452 4.570 4.120 -0.002 0.000 0.304 185 V C -1.244 174.774 176.094 -0.127 0.000 1.054 185 V CA -0.768 61.430 62.300 -0.170 0.000 0.882 185 V CB 1.686 33.440 31.823 -0.115 0.000 1.002 185 V HN 0.507 nan 8.190 nan 0.000 0.424 186 N N 4.240 122.883 118.700 -0.094 0.000 2.352 186 N HA 0.624 5.362 4.740 -0.002 0.000 0.291 186 N C -1.417 174.066 175.510 -0.045 0.000 1.040 186 N CA -0.397 52.612 53.050 -0.068 0.000 0.864 186 N CB 1.505 39.951 38.487 -0.068 0.000 1.440 186 N HN 0.622 nan 8.380 nan 0.000 0.483 187 I N 2.074 122.623 120.570 -0.036 0.000 2.410 187 I HA 0.567 4.736 4.170 -0.002 0.000 0.286 187 I C -0.469 175.635 176.117 -0.021 0.000 1.009 187 I CA -1.020 60.265 61.300 -0.024 0.000 1.111 187 I CB 1.804 39.793 38.000 -0.019 0.000 1.262 187 I HN 0.575 nan 8.210 nan 0.000 0.443 188 A N 7.981 130.790 122.820 -0.019 0.000 2.291 188 A HA 0.692 5.011 4.320 -0.002 0.000 0.311 188 A C -0.594 176.980 177.584 -0.016 0.000 1.224 188 A CA -0.511 51.515 52.037 -0.019 0.000 0.821 188 A CB 1.148 20.136 19.000 -0.020 0.000 1.172 188 A HN 0.796 nan 8.150 nan 0.000 0.494 189 M N 3.739 123.329 119.600 -0.017 0.000 2.072 189 M HA 0.397 4.876 4.480 -0.002 0.000 0.331 189 M C -0.258 176.029 176.300 -0.022 0.000 1.004 189 M CA -0.265 55.025 55.300 -0.017 0.000 0.952 189 M CB 0.698 33.288 32.600 -0.016 0.000 1.511 189 M HN 0.847 nan 8.290 nan 0.000 0.422 190 R N 1.591 122.078 120.500 -0.021 0.000 2.691 190 R HA 0.308 4.647 4.340 -0.002 0.000 0.259 190 R C -0.261 176.023 176.300 -0.027 0.000 1.048 190 R CA -0.688 55.398 56.100 -0.024 0.000 1.086 190 R CB 1.190 31.477 30.300 -0.022 0.000 1.166 190 R HN 0.613 nan 8.270 nan 0.000 0.526 191 Q N 2.696 122.478 119.800 -0.030 0.000 2.317 191 Q HA 0.025 4.364 4.340 -0.002 0.000 0.286 191 Q C -1.918 174.064 176.000 -0.031 0.000 1.198 191 Q CA -0.855 54.928 55.803 -0.033 0.000 0.973 191 Q CB 0.175 28.893 28.738 -0.034 0.000 1.207 191 Q HN 0.231 nan 8.270 nan 0.000 0.416 192 P HA -0.086 nan 4.420 nan 0.000 0.264 192 P C 0.285 177.567 177.300 -0.030 0.000 1.179 192 P CA 0.394 63.473 63.100 -0.036 0.000 0.763 192 P CB 0.724 32.390 31.700 -0.057 0.000 0.806 193 T N -2.179 112.362 114.554 -0.021 0.000 3.021 193 T HA 0.038 4.386 4.350 -0.002 0.000 0.245 193 T C 0.777 175.471 174.700 -0.010 0.000 1.028 193 T CA 0.575 62.667 62.100 -0.014 0.000 1.139 193 T CB -0.296 68.568 68.868 -0.008 0.000 0.884 193 T HN 0.552 nan 8.240 nan 0.000 0.457 194 T N 3.438 117.986 114.554 -0.009 0.000 2.770 194 T HA 0.543 4.892 4.350 -0.002 0.000 0.297 194 T C -2.924 171.763 174.700 -0.022 0.000 0.997 194 T CA -1.826 60.273 62.100 -0.002 0.000 0.949 194 T CB 0.988 69.864 68.868 0.013 0.000 0.941 194 T HN 0.055 nan 8.240 nan 0.000 0.457 195 P HA 0.316 nan 4.420 nan 0.000 0.285 195 P C -0.731 176.456 177.300 -0.188 0.000 1.259 195 P CA -0.575 62.433 63.100 -0.153 0.000 0.794 195 P CB 0.848 32.403 31.700 -0.242 0.000 0.940 196 N N 1.272 119.856 118.700 -0.194 0.000 2.492 196 N HA 0.163 4.902 4.740 -0.002 0.000 0.289 196 N C -0.905 174.414 175.510 -0.318 0.000 1.133 196 N CA -0.712 52.263 53.050 -0.126 0.000 0.961 196 N CB 0.365 38.834 38.487 -0.029 0.000 1.186 196 N HN 0.192 nan 8.380 nan 0.000 0.493 197 F N 0.361 120.317 119.950 0.010 0.000 2.898 197 F HA 0.379 4.904 4.527 -0.002 0.000 0.290 197 F C 0.280 176.086 175.800 0.009 0.000 1.195 197 F CA -0.143 57.863 58.000 0.009 0.000 1.387 197 F CB -0.060 38.944 39.000 0.007 0.000 0.976 197 F HN 0.298 nan 8.300 nan 0.000 0.510 198 S N -1.480 114.259 115.700 0.066 0.000 2.720 198 S HA 0.649 5.118 4.470 -0.002 0.000 0.287 198 S C -0.432 174.179 174.600 0.018 0.000 1.168 198 S CA -0.807 57.426 58.200 0.055 0.000 0.832 198 S CB 1.769 65.002 63.200 0.055 0.000 1.166 198 S HN -0.030 nan 8.310 nan 0.000 0.493 199 S N 0.503 116.215 115.700 0.021 0.000 2.664 199 S HA 0.645 5.113 4.470 -0.002 0.000 0.304 199 S C 1.187 175.791 174.600 0.006 0.000 1.099 199 S CA -0.283 57.924 58.200 0.012 0.000 1.003 199 S CB 1.512 64.723 63.200 0.019 0.000 1.092 199 S HN 0.825 nan 8.310 nan 0.000 0.525 200 A N 0.412 123.233 122.820 0.002 0.000 1.898 200 A HA 0.145 4.464 4.320 -0.002 0.000 0.216 200 A C 0.504 178.090 177.584 0.003 0.000 1.181 200 A CA 1.359 53.396 52.037 -0.001 0.000 0.620 200 A CB -0.336 18.661 19.000 -0.005 0.000 0.819 200 A HN 0.560 nan 8.150 nan 0.000 0.442 201 L N -0.168 121.059 121.223 0.006 0.000 2.438 201 L HA 0.498 4.836 4.340 -0.002 0.000 0.270 201 L C -1.097 175.780 176.870 0.012 0.000 0.972 201 L CA -0.493 54.351 54.840 0.007 0.000 0.831 201 L CB 1.783 43.845 42.059 0.005 0.000 1.273 201 L HN 0.306 nan 8.230 nan 0.000 0.405 202 N N 6.173 124.881 118.700 0.013 0.000 2.346 202 N HA 0.547 5.286 4.740 -0.002 0.000 0.289 202 N C -1.743 173.776 175.510 0.014 0.000 1.027 202 N CA -0.368 52.691 53.050 0.016 0.000 0.864 202 N CB 1.756 40.254 38.487 0.018 0.000 1.370 202 N HN 0.696 nan 8.380 nan 0.000 0.481 203 I N 2.090 122.669 120.570 0.015 0.000 2.499 203 I HA 0.268 4.437 4.170 -0.002 0.000 0.288 203 I C -0.325 175.800 176.117 0.014 0.000 1.048 203 I CA -0.657 60.651 61.300 0.014 0.000 1.062 203 I CB 2.255 40.264 38.000 0.015 0.000 1.238 203 I HN 0.494 nan 8.210 nan 0.000 0.426 204 T N 1.208 115.769 114.554 0.012 0.000 2.861 204 T HA 0.620 4.968 4.350 -0.002 0.000 0.287 204 T C -0.658 174.048 174.700 0.010 0.000 1.003 204 T CA -0.823 61.284 62.100 0.011 0.000 0.977 204 T CB 1.943 70.817 68.868 0.010 0.000 0.996 204 T HN 0.473 nan 8.240 nan 0.000 0.448 205 S N 0.763 116.468 115.700 0.009 0.000 2.557 205 S HA 0.659 5.127 4.470 -0.002 0.000 0.291 205 S C 0.871 175.475 174.600 0.007 0.000 1.116 205 S CA -0.297 57.909 58.200 0.009 0.000 0.992 205 S CB 1.154 64.360 63.200 0.010 0.000 1.028 205 S HN 1.182 nan 8.310 nan 0.000 0.484 206 G N 2.805 111.609 108.800 0.006 0.000 3.337 206 G HA2 0.104 4.062 3.960 -0.002 0.000 0.246 206 G HA3 0.104 4.062 3.960 -0.002 0.000 0.246 206 G C 0.245 175.148 174.900 0.004 0.000 1.131 206 G CA -0.409 44.693 45.100 0.005 0.000 0.773 206 G HN 0.630 nan 8.290 nan 0.000 0.544 207 N N 1.493 120.196 118.700 0.005 0.000 2.411 207 N HA 0.083 4.822 4.740 -0.002 0.000 0.259 207 N C 1.392 176.902 175.510 0.001 0.000 1.103 207 N CA -0.324 52.729 53.050 0.005 0.000 0.954 207 N CB 0.928 39.419 38.487 0.008 0.000 1.085 207 N HN 0.495 nan 8.380 nan 0.000 0.485 208 E N 1.790 121.989 120.200 -0.001 0.000 2.478 208 E HA 0.012 4.360 4.350 -0.002 0.000 0.194 208 E C -0.129 176.466 176.600 -0.008 0.000 1.045 208 E CA 0.332 56.729 56.400 -0.005 0.000 0.868 208 E CB 0.041 29.738 29.700 -0.005 0.000 0.885 208 E HN 0.348 nan 8.360 nan 0.000 0.505 209 N N 0.662 119.359 118.700 -0.006 0.000 2.214 209 N HA 0.205 4.944 4.740 -0.002 0.000 0.214 209 N C -0.598 174.907 175.510 -0.008 0.000 1.132 209 N CA 0.473 53.518 53.050 -0.008 0.000 0.856 209 N CB 1.640 40.124 38.487 -0.005 0.000 1.020 209 N HN 0.262 nan 8.380 nan 0.000 0.509 210 G N -1.119 107.677 108.800 -0.007 0.000 2.759 210 G HA2 0.309 4.268 3.960 -0.002 0.000 0.297 210 G HA3 0.309 4.268 3.960 -0.002 0.000 0.297 210 G C -0.811 174.087 174.900 -0.004 0.000 1.434 210 G CA -0.382 44.715 45.100 -0.005 0.000 0.980 210 G HN -0.049 nan 8.290 nan 0.000 0.531 211 S N 0.171 115.868 115.700 -0.005 0.000 2.558 211 S HA 0.319 4.788 4.470 -0.002 0.000 0.288 211 S C 1.775 176.378 174.600 0.006 0.000 1.318 211 S CA 0.273 58.472 58.200 -0.002 0.000 1.056 211 S CB 1.401 64.601 63.200 -0.000 0.000 0.853 211 S HN 1.201 nan 8.310 nan 0.000 0.505 212 A N 3.356 126.180 122.820 0.007 0.000 1.898 212 A HA 0.058 4.376 4.320 -0.002 0.000 0.216 212 A C 0.870 178.463 177.584 0.015 0.000 1.181 212 A CA 1.099 53.142 52.037 0.011 0.000 0.620 212 A CB -0.147 18.860 19.000 0.010 0.000 0.819 212 A HN 0.776 nan 8.150 nan 0.000 0.442 213 M N -0.572 119.037 119.600 0.015 0.000 2.393 213 M HA 0.498 4.977 4.480 -0.002 0.000 0.299 213 M C -1.422 174.889 176.300 0.018 0.000 1.103 213 M CA -0.498 54.812 55.300 0.018 0.000 0.910 213 M CB 2.006 34.617 32.600 0.018 0.000 1.659 213 M HN 0.281 nan 8.290 nan 0.000 0.445 214 Q N 3.863 123.676 119.800 0.021 0.000 2.340 214 Q HA 0.689 5.028 4.340 -0.002 0.000 0.268 214 Q C -2.228 173.787 176.000 0.026 0.000 1.031 214 Q CA -0.829 54.987 55.803 0.022 0.000 0.804 214 Q CB 2.176 30.927 28.738 0.021 0.000 1.286 214 Q HN 0.783 nan 8.270 nan 0.000 0.448 215 L N 3.711 124.950 121.223 0.026 0.000 2.409 215 L HA 0.629 4.967 4.340 -0.002 0.000 0.272 215 L C -1.738 175.149 176.870 0.028 0.000 0.980 215 L CA -0.220 54.636 54.840 0.027 0.000 0.826 215 L CB 1.894 43.968 42.059 0.024 0.000 1.268 215 L HN 0.741 nan 8.230 nan 0.000 0.407 216 R N 3.360 123.878 120.500 0.029 0.000 2.575 216 R HA 0.870 5.208 4.340 -0.002 0.000 0.293 216 R C -1.055 175.262 176.300 0.028 0.000 0.983 216 R CA -0.393 55.725 56.100 0.029 0.000 0.887 216 R CB 1.952 32.270 30.300 0.030 0.000 1.184 216 R HN 0.880 nan 8.270 nan 0.000 0.445 217 G N 0.129 108.944 108.800 0.026 0.000 2.694 217 G HA2 0.406 4.364 3.960 -0.002 0.000 0.290 217 G HA3 0.406 4.364 3.960 -0.002 0.000 0.290 217 G C -1.193 173.721 174.900 0.023 0.000 1.386 217 G CA -0.655 44.459 45.100 0.024 0.000 0.872 217 G HN 0.523 nan 8.290 nan 0.000 0.475 218 S N -0.042 115.671 115.700 0.021 0.000 2.300 218 S HA 0.415 4.884 4.470 -0.002 0.000 0.172 218 S C -0.738 173.871 174.600 0.016 0.000 1.484 218 S CA -0.679 57.532 58.200 0.019 0.000 1.265 218 S CB 0.881 64.092 63.200 0.018 0.000 1.313 218 S HN 0.435 nan 8.310 nan 0.000 0.387 219 E N 1.872 122.082 120.200 0.016 0.000 2.366 219 E HA 0.310 4.658 4.350 -0.002 0.000 0.266 219 E C 1.000 177.607 176.600 0.011 0.000 1.051 219 E CA -0.468 55.940 56.400 0.014 0.000 0.884 219 E CB 0.999 30.707 29.700 0.014 0.000 1.006 219 E HN 0.544 nan 8.360 nan 0.000 0.417 220 K N 1.622 122.027 120.400 0.009 0.000 2.098 220 K HA 0.072 4.391 4.320 -0.002 0.000 0.203 220 K C 0.534 177.137 176.600 0.005 0.000 1.051 220 K CA 1.181 57.471 56.287 0.006 0.000 0.957 220 K CB 0.209 32.712 32.500 0.005 0.000 0.738 220 K HN 0.437 nan 8.250 nan 0.000 0.447 221 A N 0.861 123.684 122.820 0.006 0.000 2.543 221 A HA 0.365 4.684 4.320 -0.002 0.000 0.279 221 A C -0.535 177.054 177.584 0.007 0.000 0.917 221 A CA -0.619 51.421 52.037 0.005 0.000 1.036 221 A CB 0.337 19.338 19.000 0.003 0.000 1.227 221 A HN 0.148 nan 8.150 nan 0.000 0.503 222 L N -1.312 119.917 121.223 0.010 0.000 2.322 222 L HA 0.739 5.078 4.340 -0.002 0.000 0.252 222 L C 0.635 177.514 176.870 0.014 0.000 1.055 222 L CA -1.205 53.642 54.840 0.012 0.000 0.849 222 L CB 1.841 43.907 42.059 0.012 0.000 1.446 222 L HN 0.270 nan 8.230 nan 0.000 0.416 223 G N -0.729 108.081 108.800 0.017 0.000 2.415 223 G HA2 0.352 4.311 3.960 -0.002 0.000 0.269 223 G HA3 0.352 4.311 3.960 -0.002 0.000 0.269 223 G C 0.593 175.504 174.900 0.019 0.000 1.209 223 G CA -0.128 44.984 45.100 0.019 0.000 0.835 223 G HN 0.657 nan 8.290 nan 0.000 0.534 224 T N 0.988 115.554 114.554 0.021 0.000 2.720 224 T HA -0.154 4.194 4.350 -0.002 0.000 0.268 224 T C 0.776 175.487 174.700 0.019 0.000 1.037 224 T CA 1.030 63.142 62.100 0.021 0.000 1.144 224 T CB -0.185 68.697 68.868 0.024 0.000 0.864 224 T HN 0.266 nan 8.240 nan 0.000 0.444 225 L N 1.200 122.436 121.223 0.022 0.000 2.333 225 L HA 0.687 5.025 4.340 -0.002 0.000 0.280 225 L C -0.781 176.101 176.870 0.021 0.000 1.004 225 L CA -1.128 53.724 54.840 0.020 0.000 0.820 225 L CB 1.579 43.652 42.059 0.023 0.000 1.247 225 L HN -0.237 nan 8.230 nan 0.000 0.416 226 K N 5.607 126.018 120.400 0.018 0.000 2.307 226 K HA 0.670 4.988 4.320 -0.002 0.000 0.263 226 K C -1.511 175.102 176.600 0.021 0.000 0.973 226 K CA -0.253 56.046 56.287 0.020 0.000 0.846 226 K CB 0.760 33.270 32.500 0.016 0.000 1.100 226 K HN 0.684 nan 8.250 nan 0.000 0.438 227 I N 3.517 124.104 120.570 0.028 0.000 2.433 227 I HA 0.350 4.518 4.170 -0.002 0.000 0.292 227 I C -0.539 175.604 176.117 0.043 0.000 1.001 227 I CA -0.804 60.517 61.300 0.034 0.000 1.119 227 I CB 2.380 40.405 38.000 0.041 0.000 1.289 227 I HN 0.549 nan 8.210 nan 0.000 0.438 228 T N 3.825 118.405 114.554 0.042 0.000 2.812 228 T HA 0.266 4.614 4.350 -0.002 0.000 0.282 228 T C -0.685 174.060 174.700 0.074 0.000 0.990 228 T CA -0.454 61.677 62.100 0.051 0.000 0.960 228 T CB 0.911 69.792 68.868 0.022 0.000 0.948 228 T HN 0.427 nan 8.240 nan 0.000 0.438 229 H N 2.766 121.843 119.070 0.012 0.000 2.489 229 H HA 0.393 4.947 4.556 -0.002 0.000 0.322 229 H C -0.607 174.730 175.328 0.015 0.000 1.091 229 H CA -0.292 55.764 56.048 0.014 0.000 1.291 229 H CB 1.162 30.933 29.762 0.016 0.000 1.436 229 H HN 0.709 nan 8.280 nan 0.000 0.480 230 E N 5.138 125.040 120.200 -0.497 0.000 2.158 230 E HA 0.095 4.444 4.350 -0.002 0.000 0.271 230 E C -0.548 175.776 176.600 -0.460 0.000 0.911 230 E CA -0.973 55.236 56.400 -0.319 0.000 0.767 230 E CB 0.808 30.399 29.700 -0.182 0.000 1.120 230 E HN 0.561 nan 8.360 nan 0.000 0.405 231 N N 5.571 124.196 118.700 -0.124 0.000 2.294 231 N HA -0.048 4.691 4.740 -0.002 0.000 0.263 231 N C -1.575 173.915 175.510 -0.034 0.000 1.281 231 N CA -1.008 52.064 53.050 0.037 0.000 0.846 231 N CB 1.004 39.544 38.487 0.088 0.000 1.061 231 N HN 0.473 nan 8.380 nan 0.000 0.478 232 P HA 0.002 nan 4.420 nan 0.000 0.236 232 P C 0.015 177.243 177.300 -0.119 0.000 1.177 232 P CA 0.434 63.520 63.100 -0.023 0.000 0.773 232 P CB 0.470 32.218 31.700 0.080 0.000 0.878 233 S N -0.300 115.290 115.700 -0.184 0.000 2.599 233 S HA 0.430 4.898 4.470 -0.002 0.000 0.294 233 S C 0.966 175.452 174.600 -0.190 0.000 1.094 233 S CA -0.814 57.162 58.200 -0.374 0.000 0.931 233 S CB 0.874 63.438 63.200 -1.061 0.000 1.093 233 S HN -0.081 nan 8.310 nan 0.000 0.488 234 I N 1.622 122.089 120.570 -0.171 0.000 2.830 234 I HA 0.358 4.526 4.170 -0.002 0.000 0.263 234 I C 1.274 177.356 176.117 -0.058 0.000 1.230 234 I CA 0.288 61.535 61.300 -0.089 0.000 1.480 234 I CB -0.871 37.086 38.000 -0.071 0.000 1.095 234 I HN 0.569 nan 8.210 nan 0.000 0.455 235 G N 0.995 109.746 108.800 -0.082 0.000 2.327 235 G HA2 0.313 4.271 3.960 -0.002 0.000 0.278 235 G HA3 0.313 4.271 3.960 -0.002 0.000 0.278 235 G C 1.208 176.143 174.900 0.059 0.000 1.145 235 G CA 0.219 45.318 45.100 -0.001 0.000 1.097 235 G HN 0.553 nan 8.290 nan 0.000 0.430 236 A N 3.078 125.926 122.820 0.046 0.000 2.001 236 A HA -0.241 4.078 4.320 -0.002 0.000 0.224 236 A C 1.958 179.590 177.584 0.079 0.000 1.203 236 A CA 2.392 54.462 52.037 0.054 0.000 0.667 236 A CB -0.039 18.984 19.000 0.038 0.000 0.823 236 A HN 0.710 nan 8.150 nan 0.000 0.473 237 D N -3.676 116.783 120.400 0.098 0.000 2.563 237 D HA 0.038 4.676 4.640 -0.002 0.000 0.237 237 D C 0.874 177.250 176.300 0.126 0.000 1.282 237 D CA -0.197 53.858 54.000 0.091 0.000 0.816 237 D CB -0.819 40.014 40.800 0.053 0.000 1.066 237 D HN 0.436 nan 8.370 nan 0.000 0.501 238 Y N 2.608 122.921 120.300 0.021 0.000 2.165 238 Y HA -0.181 4.367 4.550 -0.003 0.000 0.286 238 Y C 0.918 176.836 175.900 0.030 0.000 1.155 238 Y CA 2.309 60.423 58.100 0.024 0.000 1.164 238 Y CB 0.034 38.509 38.460 0.025 0.000 0.978 238 Y HN -0.015 nan 8.280 nan 0.000 0.513 239 D N 0.076 120.586 120.400 0.183 0.000 2.434 239 D HA -0.039 4.599 4.640 -0.002 0.000 0.232 239 D C 1.217 177.517 176.300 -0.001 0.000 1.166 239 D CA 0.091 54.152 54.000 0.101 0.000 0.830 239 D CB -0.815 40.138 40.800 0.255 0.000 0.960 239 D HN 0.592 nan 8.370 nan 0.000 0.497 240 K N 0.009 120.398 120.400 -0.018 0.000 2.362 240 K HA -0.079 4.240 4.320 -0.002 0.000 0.200 240 K C 0.500 177.066 176.600 -0.058 0.000 1.046 240 K CA 0.574 56.842 56.287 -0.031 0.000 0.952 240 K CB -0.128 32.359 32.500 -0.021 0.000 0.753 240 K HN -0.069 nan 8.250 nan 0.000 0.466 241 N N 0.752 119.410 118.700 -0.071 0.000 2.203 241 N HA 0.140 4.878 4.740 -0.002 0.000 0.207 241 N C -0.195 175.263 175.510 -0.087 0.000 1.130 241 N CA 0.148 53.155 53.050 -0.072 0.000 0.861 241 N CB 0.985 39.434 38.487 -0.064 0.000 1.005 241 N HN 0.297 nan 8.380 nan 0.000 0.507 242 A N 0.518 123.262 122.820 -0.126 0.000 2.257 242 A HA 0.833 5.152 4.320 -0.002 0.000 0.289 242 A C -0.083 177.343 177.584 -0.264 0.000 1.095 242 A CA -0.283 51.633 52.037 -0.201 0.000 0.836 242 A CB 0.796 19.618 19.000 -0.295 0.000 1.111 242 A HN 0.167 nan 8.150 nan 0.000 0.497 243 A N -1.420 121.238 122.820 -0.269 0.000 2.594 243 A HA 0.681 4.999 4.320 -0.002 0.000 0.295 243 A C 0.528 178.032 177.584 -0.133 0.000 1.071 243 A CA 0.127 52.048 52.037 -0.193 0.000 0.685 243 A CB 0.565 19.509 19.000 -0.093 0.000 1.285 243 A HN 2.050 nan 8.150 nan 0.000 0.405 244 A N 0.306 123.088 122.820 -0.063 0.000 1.897 244 A HA 0.382 4.700 4.320 -0.002 0.000 0.215 244 A C 0.662 178.261 177.584 0.025 0.000 1.181 244 A CA 1.824 53.880 52.037 0.032 0.000 0.620 244 A CB -0.273 18.759 19.000 0.052 0.000 0.821 244 A HN 1.684 nan 8.150 nan 0.000 0.443 245 L N -0.758 120.467 121.223 0.003 0.000 2.409 245 L HA 0.669 5.008 4.340 -0.002 0.000 0.272 245 L C -0.618 176.250 176.870 -0.003 0.000 0.980 245 L CA -0.303 54.542 54.840 0.008 0.000 0.826 245 L CB 1.943 44.010 42.059 0.014 0.000 1.268 245 L HN -0.014 nan 8.230 nan 0.000 0.407 246 S N 5.658 121.359 115.700 0.002 0.000 2.502 246 S HA 0.796 5.265 4.470 -0.002 0.000 0.304 246 S C -0.836 173.766 174.600 0.003 0.000 1.097 246 S CA -0.543 57.655 58.200 -0.004 0.000 1.045 246 S CB 0.689 63.886 63.200 -0.006 0.000 1.019 246 S HN 0.578 nan 8.310 nan 0.000 0.481 247 I N 3.474 124.044 120.570 -0.000 0.000 2.465 247 I HA 0.457 4.625 4.170 -0.002 0.000 0.291 247 I C -0.926 175.192 176.117 0.002 0.000 1.014 247 I CA -0.672 60.630 61.300 0.005 0.000 1.093 247 I CB 2.130 40.135 38.000 0.008 0.000 1.267 247 I HN 0.547 nan 8.210 nan 0.000 0.431 248 D N 6.077 126.480 120.400 0.004 0.000 2.527 248 D HA 0.635 5.274 4.640 -0.002 0.000 0.233 248 D C -1.106 175.196 176.300 0.004 0.000 1.063 248 D CA -0.305 53.696 54.000 0.002 0.000 0.880 248 D CB 2.249 43.050 40.800 0.001 0.000 1.457 248 D HN 0.285 nan 8.370 nan 0.000 0.475 249 I N 2.770 123.341 120.570 0.002 0.000 2.476 249 I HA 0.304 4.472 4.170 -0.002 0.000 0.281 249 I C -0.427 175.691 176.117 0.001 0.000 1.040 249 I CA -0.958 60.344 61.300 0.003 0.000 1.094 249 I CB 1.585 39.588 38.000 0.005 0.000 1.219 249 I HN 0.158 nan 8.210 nan 0.000 0.450 250 V N 3.092 123.007 119.914 0.001 0.000 2.864 250 V HA 0.637 4.755 4.120 -0.002 0.000 0.314 250 V C -0.148 175.946 176.094 -0.000 0.000 1.073 250 V CA -0.895 61.405 62.300 -0.000 0.000 0.956 250 V CB 1.842 33.665 31.823 -0.000 0.000 1.023 250 V HN 0.743 nan 8.190 nan 0.000 0.435 251 K N 1.876 122.276 120.400 -0.001 0.000 2.120 251 K HA 0.362 4.681 4.320 -0.002 0.000 0.245 251 K C -0.145 176.455 176.600 -0.001 0.000 1.024 251 K CA -0.654 55.632 56.287 -0.001 0.000 0.906 251 K CB 0.969 33.468 32.500 -0.002 0.000 1.051 251 K HN 0.802 nan 8.250 nan 0.000 0.491 252 K N 0.835 121.234 120.400 -0.001 0.000 2.258 252 K HA 0.034 4.353 4.320 -0.002 0.000 0.264 252 K C -0.685 175.913 176.600 -0.002 0.000 1.007 252 K CA -0.251 56.035 56.287 -0.001 0.000 0.941 252 K CB 0.576 33.075 32.500 -0.001 0.000 0.966 252 K HN 0.631 nan 8.250 nan 0.000 0.480 253 T N 3.685 118.238 114.554 -0.002 0.000 2.933 253 T HA -0.028 4.321 4.350 -0.002 0.000 0.306 253 T C 0.218 174.916 174.700 -0.003 0.000 1.045 253 T CA 0.528 62.627 62.100 -0.003 0.000 1.143 253 T CB -0.128 68.739 68.868 -0.003 0.000 1.003 253 T HN 0.881 nan 8.240 nan 0.000 0.540 254 N N -0.506 118.193 118.700 -0.003 0.000 2.713 254 N HA -0.154 4.584 4.740 -0.002 0.000 0.251 254 N C 0.536 176.045 175.510 -0.002 0.000 1.117 254 N CA 1.103 54.151 53.050 -0.003 0.000 0.770 254 N CB -1.091 37.395 38.487 -0.003 0.000 1.137 254 N HN 0.917 nan 8.380 nan 0.000 0.566 255 G N -1.235 107.563 108.800 -0.002 0.000 2.537 255 G HA2 0.550 4.509 3.960 -0.002 0.000 0.273 255 G HA3 0.550 4.509 3.960 -0.002 0.000 0.273 255 G C 0.921 175.820 174.900 -0.002 0.000 1.189 255 G CA -0.060 45.039 45.100 -0.002 0.000 0.881 255 G HN 0.268 nan 8.290 nan 0.000 0.535 256 A N -0.554 122.265 122.820 -0.002 0.000 2.169 256 A HA 0.572 4.891 4.320 -0.002 0.000 0.212 256 A C 1.388 178.971 177.584 -0.001 0.000 1.153 256 A CA 1.598 53.634 52.037 -0.001 0.000 0.756 256 A CB -0.527 18.472 19.000 -0.001 0.000 0.813 256 A HN 2.227 nan 8.150 nan 0.000 0.471 257 G N -2.777 106.022 108.800 -0.001 0.000 2.332 257 G HA2 0.421 4.380 3.960 -0.002 0.000 0.265 257 G HA3 0.421 4.380 3.960 -0.002 0.000 0.265 257 G C -0.551 174.348 174.900 -0.000 0.000 1.329 257 G CA 0.184 45.283 45.100 -0.001 0.000 0.949 257 G HN 0.927 nan 8.290 nan 0.000 0.476 258 T N -1.832 112.723 114.554 0.000 0.000 2.840 258 T HA 0.717 5.066 4.350 -0.002 0.000 0.317 258 T C 0.078 174.780 174.700 0.003 0.000 1.401 258 T CA 0.804 62.905 62.100 0.001 0.000 1.028 258 T CB 1.306 70.175 68.868 0.001 0.000 1.317 258 T HN 2.130 nan 8.240 nan 0.000 0.495 259 A N 1.515 124.337 122.820 0.004 0.000 2.545 259 A HA 0.791 5.110 4.320 -0.002 0.000 0.263 259 A C 1.050 178.640 177.584 0.011 0.000 1.202 259 A CA 0.500 52.542 52.037 0.008 0.000 0.959 259 A CB -0.234 18.771 19.000 0.008 0.000 1.124 259 A HN 1.297 nan 8.150 nan 0.000 0.543 260 A N 0.439 123.264 122.820 0.008 0.000 2.531 260 A HA 0.396 4.715 4.320 -0.002 0.000 0.236 260 A C 0.351 177.948 177.584 0.022 0.000 1.062 260 A CA 0.245 52.288 52.037 0.010 0.000 0.760 260 A CB -0.027 18.976 19.000 0.005 0.000 0.995 260 A HN 0.631 nan 8.150 nan 0.000 0.501 261 Q N 0.588 120.410 119.800 0.036 0.000 2.256 261 Q HA 0.454 4.793 4.340 -0.002 0.000 0.232 261 Q C 1.391 177.422 176.000 0.051 0.000 0.965 261 Q CA 0.075 55.912 55.803 0.057 0.000 0.908 261 Q CB 1.079 29.882 28.738 0.109 0.000 1.209 261 Q HN 0.844 nan 8.270 nan 0.000 0.489 262 G N 0.863 109.692 108.800 0.049 0.000 2.624 262 G HA2 0.100 4.059 3.960 -0.002 0.000 0.216 262 G HA3 0.100 4.059 3.960 -0.002 0.000 0.216 262 G C 0.190 175.125 174.900 0.059 0.000 1.274 262 G CA 0.022 45.145 45.100 0.039 0.000 0.856 262 G HN 0.494 nan 8.290 nan 0.000 0.555 263 I N -0.136 120.474 120.570 0.066 0.000 2.406 263 I HA 0.344 4.512 4.170 -0.002 0.000 0.290 263 I C -1.586 174.607 176.117 0.128 0.000 0.999 263 I CA -0.853 60.498 61.300 0.086 0.000 1.124 263 I CB 2.209 40.241 38.000 0.053 0.000 1.289 263 I HN 0.217 nan 8.210 nan 0.000 0.441 264 Y N 7.866 128.176 120.300 0.017 0.000 2.328 264 Y HA 0.624 5.173 4.550 -0.002 0.000 0.333 264 Y C -0.999 174.914 175.900 0.022 0.000 0.958 264 Y CA -0.684 57.428 58.100 0.019 0.000 1.167 264 Y CB 1.010 39.479 38.460 0.016 0.000 1.151 264 Y HN 0.361 nan 8.280 nan 0.000 0.470 265 I N 6.366 126.813 120.570 -0.205 0.000 2.406 265 I HA 0.368 4.536 4.170 -0.002 0.000 0.290 265 I C -0.759 175.216 176.117 -0.237 0.000 0.999 265 I CA -0.710 60.528 61.300 -0.103 0.000 1.124 265 I CB 1.717 39.686 38.000 -0.052 0.000 1.289 265 I HN 0.628 nan 8.210 nan 0.000 0.441 266 N N 3.031 121.701 118.700 -0.051 0.000 2.455 266 N HA 0.423 5.161 4.740 -0.002 0.000 0.278 266 N C -1.483 174.041 175.510 0.024 0.000 1.291 266 N CA -0.468 52.564 53.050 -0.029 0.000 0.780 266 N CB 2.400 40.950 38.487 0.105 0.000 1.520 266 N HN 0.399 nan 8.380 nan 0.000 0.486 267 S N 0.145 115.855 115.700 0.017 0.000 2.667 267 S HA 0.266 4.735 4.470 -0.002 0.000 0.304 267 S C 0.844 175.464 174.600 0.033 0.000 1.135 267 S CA -0.288 57.927 58.200 0.026 0.000 1.125 267 S CB -0.264 62.945 63.200 0.014 0.000 0.996 267 S HN 0.637 nan 8.310 nan 0.000 0.474 268 T N 1.418 115.998 114.554 0.044 0.000 2.867 268 T HA -0.099 4.249 4.350 -0.002 0.000 0.268 268 T C 1.689 176.406 174.700 0.028 0.000 1.057 268 T CA 1.451 63.575 62.100 0.041 0.000 1.136 268 T CB -0.419 68.477 68.868 0.045 0.000 0.874 268 T HN 0.644 nan 8.240 nan 0.000 0.466 269 S N 0.432 116.146 115.700 0.023 0.000 2.517 269 S HA 0.510 4.978 4.470 -0.002 0.000 0.214 269 S C 1.156 175.764 174.600 0.013 0.000 0.991 269 S CA -0.040 58.170 58.200 0.017 0.000 0.906 269 S CB -0.354 62.855 63.200 0.015 0.000 0.789 269 S HN 1.419 nan 8.310 nan 0.000 0.513 270 G N 0.326 109.133 108.800 0.013 0.000 3.322 270 G HA2 0.100 4.059 3.960 -0.002 0.000 0.686 270 G HA3 0.100 4.059 3.960 -0.002 0.000 0.686 270 G C -0.578 174.325 174.900 0.005 0.000 1.015 270 G CA -0.337 44.768 45.100 0.008 0.000 0.826 270 G HN 0.633 nan 8.290 nan 0.000 0.538 271 T N -0.029 114.527 114.554 0.003 0.000 2.908 271 T HA 0.774 5.123 4.350 -0.002 0.000 0.290 271 T C 1.554 176.251 174.700 -0.006 0.000 1.034 271 T CA 0.867 62.967 62.100 -0.001 0.000 1.010 271 T CB 1.479 70.347 68.868 0.001 0.000 1.068 271 T HN 1.725 nan 8.240 nan 0.000 0.481 272 T N 0.300 114.847 114.554 -0.012 0.000 3.069 272 T HA 0.367 4.715 4.350 -0.002 0.000 0.252 272 T C 1.073 175.756 174.700 -0.030 0.000 1.053 272 T CA 0.073 62.161 62.100 -0.020 0.000 0.964 272 T CB -0.164 68.691 68.868 -0.022 0.000 1.005 272 T HN 0.714 nan 8.240 nan 0.000 0.532 273 G N 1.114 109.899 108.800 -0.026 0.000 2.606 273 G HA2 0.414 4.373 3.960 -0.002 0.000 0.252 273 G HA3 0.414 4.373 3.960 -0.002 0.000 0.252 273 G C -0.585 174.292 174.900 -0.037 0.000 1.206 273 G CA -0.872 44.206 45.100 -0.036 0.000 0.861 273 G HN 0.402 nan 8.290 nan 0.000 0.561 274 K N 0.169 120.534 120.400 -0.058 0.000 2.368 274 K HA 0.150 4.469 4.320 -0.002 0.000 0.282 274 K C 1.195 177.799 176.600 0.007 0.000 1.035 274 K CA -0.222 56.037 56.287 -0.047 0.000 0.973 274 K CB 1.109 33.541 32.500 -0.113 0.000 0.957 274 K HN 0.322 nan 8.250 nan 0.000 0.474 275 L N 2.875 124.120 121.223 0.036 0.000 2.270 275 L HA 0.032 4.370 4.340 -0.002 0.000 0.210 275 L C 0.289 177.197 176.870 0.065 0.000 1.104 275 L CA 0.390 55.254 54.840 0.040 0.000 0.804 275 L CB 0.088 42.167 42.059 0.034 0.000 0.937 275 L HN 0.456 nan 8.230 nan 0.000 0.450 276 L N -0.392 120.895 121.223 0.106 0.000 2.476 276 L HA 0.458 4.796 4.340 -0.002 0.000 0.269 276 L C -0.742 176.248 176.870 0.201 0.000 0.965 276 L CA -0.303 54.623 54.840 0.143 0.000 0.845 276 L CB 1.648 43.811 42.059 0.173 0.000 1.259 276 L HN -0.072 nan 8.230 nan 0.000 0.403 277 R N 5.792 126.398 120.500 0.176 0.000 2.451 277 R HA 0.701 5.040 4.340 -0.002 0.000 0.307 277 R C -1.729 174.696 176.300 0.208 0.000 0.965 277 R CA -0.503 55.721 56.100 0.207 0.000 0.865 277 R CB 1.146 31.507 30.300 0.102 0.000 1.174 277 R HN 0.779 nan 8.270 nan 0.000 0.455 278 I N 5.051 125.790 120.570 0.281 0.000 2.389 278 I HA 0.473 4.642 4.170 -0.002 0.000 0.288 278 I C -0.157 176.084 176.117 0.206 0.000 0.999 278 I CA -0.818 60.614 61.300 0.221 0.000 1.129 278 I CB 1.814 39.955 38.000 0.235 0.000 1.288 278 I HN 0.520 nan 8.210 nan 0.000 0.444 279 R N 4.111 124.696 120.500 0.142 0.000 2.854 279 R HA 0.563 4.902 4.340 -0.002 0.000 0.271 279 R C -0.928 175.426 176.300 0.091 0.000 0.994 279 R CA -1.118 55.057 56.100 0.124 0.000 0.945 279 R CB 1.948 32.310 30.300 0.103 0.000 1.194 279 R HN 0.404 nan 8.270 nan 0.000 0.476 280 N N 1.377 120.127 118.700 0.083 0.000 2.371 280 N HA 0.275 5.013 4.740 -0.002 0.000 0.291 280 N C -0.504 175.040 175.510 0.056 0.000 1.053 280 N CA -0.545 52.542 53.050 0.061 0.000 0.870 280 N CB 1.311 39.831 38.487 0.055 0.000 1.503 280 N HN 0.692 nan 8.380 nan 0.000 0.485 281 L N 1.964 123.215 121.223 0.047 0.000 3.678 281 L HA -0.313 4.026 4.340 -0.002 0.000 0.425 281 L C 0.051 176.947 176.870 0.043 0.000 1.240 281 L CA 0.485 55.350 54.840 0.041 0.000 0.876 281 L CB -1.992 40.090 42.059 0.038 0.000 1.766 281 L HN 0.737 nan 8.230 nan 0.000 0.917 282 S N -1.404 114.324 115.700 0.046 0.000 3.581 282 S HA -0.216 4.253 4.470 -0.002 0.000 0.354 282 S C 0.170 174.802 174.600 0.053 0.000 1.059 282 S CA 1.438 59.666 58.200 0.046 0.000 1.060 282 S CB -0.782 62.438 63.200 0.034 0.000 0.908 282 S HN 0.786 nan 8.310 nan 0.000 0.475 283 D N 0.812 121.254 120.400 0.070 0.000 2.549 283 D HA 0.443 5.082 4.640 -0.002 0.000 0.251 283 D C -0.803 175.571 176.300 0.124 0.000 1.153 283 D CA -0.589 53.462 54.000 0.085 0.000 0.861 283 D CB 0.929 41.776 40.800 0.079 0.000 1.207 283 D HN -0.034 nan 8.370 nan 0.000 0.543 284 D N 3.121 123.611 120.400 0.150 0.000 2.586 284 D HA 0.012 4.651 4.640 -0.002 0.000 0.234 284 D C 0.754 177.231 176.300 0.294 0.000 1.132 284 D CA 0.468 54.613 54.000 0.243 0.000 0.860 284 D CB 0.914 41.889 40.800 0.291 0.000 1.159 284 D HN 0.300 nan 8.370 nan 0.000 0.490 285 K N 1.484 122.062 120.400 0.297 0.000 2.474 285 K HA 0.181 4.499 4.320 -0.002 0.000 0.202 285 K C 0.002 176.763 176.600 0.268 0.000 1.248 285 K CA -0.067 56.369 56.287 0.249 0.000 0.946 285 K CB 0.964 33.566 32.500 0.169 0.000 1.102 285 K HN 0.449 nan 8.250 nan 0.000 0.541 286 F N 1.049 121.080 119.950 0.136 0.000 2.678 286 F HA 0.443 4.969 4.527 -0.002 0.000 0.308 286 F C -2.034 173.868 175.800 0.171 0.000 1.118 286 F CA -1.201 56.819 58.000 0.032 0.000 0.959 286 F CB 1.390 40.381 39.000 -0.015 0.000 1.305 286 F HN 0.074 nan 8.300 nan 0.000 0.443 287 Y N 1.796 121.920 120.300 -0.293 0.000 2.620 287 Y HA 0.674 5.222 4.550 -0.003 0.000 0.331 287 Y C -2.345 173.452 175.900 -0.172 0.000 1.173 287 Y CA -1.823 56.237 58.100 -0.067 0.000 1.076 287 Y CB 0.632 39.117 38.460 0.041 0.000 1.336 287 Y HN 0.395 nan 8.280 nan 0.000 0.459 288 V N 3.615 123.687 119.914 0.264 0.000 2.357 288 V HA 0.384 4.503 4.120 -0.002 0.000 0.284 288 V C -0.091 176.131 176.094 0.213 0.000 1.018 288 V CA -1.066 61.362 62.300 0.214 0.000 0.841 288 V CB 1.027 32.954 31.823 0.174 0.000 0.991 288 V HN 0.752 nan 8.190 nan 0.000 0.437 289 K N 2.143 122.669 120.400 0.210 0.000 2.149 289 K HA 0.165 4.483 4.320 -0.002 0.000 0.245 289 K C 1.492 178.123 176.600 0.050 0.000 1.024 289 K CA 0.381 56.726 56.287 0.097 0.000 0.899 289 K CB 0.389 32.937 32.500 0.079 0.000 1.038 289 K HN 0.741 nan 8.250 nan 0.000 0.496 290 S N 0.277 115.984 115.700 0.012 0.000 2.465 290 S HA -0.160 4.309 4.470 -0.002 0.000 0.241 290 S C 1.063 175.670 174.600 0.011 0.000 1.000 290 S CA 1.670 59.874 58.200 0.007 0.000 0.964 290 S CB -0.390 62.805 63.200 -0.008 0.000 0.763 290 S HN 0.750 nan 8.310 nan 0.000 0.512 291 D N -0.398 120.012 120.400 0.015 0.000 2.349 291 D HA 0.293 4.931 4.640 -0.002 0.000 0.214 291 D C 1.414 177.728 176.300 0.025 0.000 1.063 291 D CA 0.563 54.571 54.000 0.013 0.000 0.847 291 D CB -0.419 40.385 40.800 0.005 0.000 0.933 291 D HN 0.583 nan 8.370 nan 0.000 0.513 292 G N -0.488 108.339 108.800 0.044 0.000 2.194 292 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.236 292 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.236 292 G C 0.676 175.629 174.900 0.089 0.000 0.987 292 G CA -0.088 45.051 45.100 0.066 0.000 0.635 292 G HN 0.758 nan 8.290 nan 0.000 0.520 293 G N 0.585 109.413 108.800 0.047 0.000 2.398 293 G HA2 0.632 4.590 3.960 -0.002 0.000 0.246 293 G HA3 0.632 4.590 3.960 -0.002 0.000 0.246 293 G C 0.008 174.920 174.900 0.021 0.000 1.289 293 G CA 0.298 45.388 45.100 -0.017 0.000 0.869 293 G HN 1.278 nan 8.290 nan 0.000 0.543 294 F N 1.111 121.008 119.950 -0.089 0.000 2.594 294 F HA 0.798 5.324 4.527 -0.001 0.000 0.335 294 F C -1.023 174.570 175.800 -0.344 0.000 1.058 294 F CA -2.214 55.625 58.000 -0.268 0.000 0.981 294 F CB 1.735 40.496 39.000 -0.398 0.000 1.289 294 F HN 0.462 nan 8.300 nan 0.000 0.490 295 Y N 1.286 121.200 120.300 -0.644 0.000 2.391 295 Y HA 0.764 5.312 4.550 -0.003 0.000 0.341 295 Y C -1.498 174.081 175.900 -0.534 0.000 0.965 295 Y CA -1.497 56.177 58.100 -0.710 0.000 1.067 295 Y CB 1.656 39.292 38.460 -1.373 0.000 1.199 295 Y HN 1.063 nan 8.280 nan 0.000 0.450 296 A N 5.996 128.349 122.820 -0.778 0.000 2.356 296 A HA 0.430 4.748 4.320 -0.002 0.000 0.310 296 A C 0.210 177.285 177.584 -0.848 0.000 1.075 296 A CA -0.827 50.897 52.037 -0.522 0.000 0.746 296 A CB 1.480 20.536 19.000 0.092 0.000 1.221 296 A HN 0.954 nan 8.150 nan 0.000 0.443 297 K N 0.793 120.846 120.400 -0.577 0.000 2.288 297 K HA -0.010 4.309 4.320 -0.002 0.000 0.201 297 K C 0.233 176.754 176.600 -0.133 0.000 1.048 297 K CA 1.401 57.497 56.287 -0.318 0.000 0.956 297 K CB 0.145 32.642 32.500 -0.005 0.000 0.746 297 K HN 0.756 nan 8.250 nan 0.000 0.461 298 E N -0.474 119.668 120.200 -0.096 0.000 2.433 298 E HA 0.153 4.501 4.350 -0.002 0.000 0.273 298 E C -0.894 175.687 176.600 -0.032 0.000 0.950 298 E CA -0.681 55.694 56.400 -0.042 0.000 0.796 298 E CB 1.393 31.082 29.700 -0.017 0.000 1.330 298 E HN -0.124 nan 8.360 nan 0.000 0.455 299 T N 1.283 115.827 114.554 -0.017 0.000 2.923 299 T HA 0.129 4.477 4.350 -0.002 0.000 0.304 299 T C -0.017 174.677 174.700 -0.011 0.000 1.044 299 T CA 0.735 62.829 62.100 -0.010 0.000 1.141 299 T CB 0.147 69.012 68.868 -0.006 0.000 1.023 299 T HN 0.247 nan 8.240 nan 0.000 0.533 300 S N 1.432 117.130 115.700 -0.004 0.000 2.661 300 S HA 0.614 5.083 4.470 -0.002 0.000 0.285 300 S C -0.967 173.626 174.600 -0.011 0.000 1.138 300 S CA -0.887 57.307 58.200 -0.010 0.000 0.855 300 S CB 2.361 65.567 63.200 0.009 0.000 1.136 300 S HN 0.765 nan 8.310 nan 0.000 0.484 301 Q N 1.086 120.871 119.800 -0.025 0.000 2.331 301 Q HA 0.676 5.015 4.340 -0.002 0.000 0.272 301 Q C -1.975 174.008 176.000 -0.028 0.000 1.062 301 Q CA -0.540 55.250 55.803 -0.021 0.000 0.806 301 Q CB 1.225 29.948 28.738 -0.025 0.000 1.312 301 Q HN 0.677 nan 8.270 nan 0.000 0.431 302 I N 2.859 123.418 120.570 -0.017 0.000 2.406 302 I HA 0.250 4.418 4.170 -0.002 0.000 0.290 302 I C -0.770 175.339 176.117 -0.015 0.000 0.999 302 I CA -0.776 60.513 61.300 -0.019 0.000 1.124 302 I CB 1.858 39.853 38.000 -0.009 0.000 1.289 302 I HN 0.570 nan 8.210 nan 0.000 0.441 303 D N 6.425 126.814 120.400 -0.019 0.000 2.713 303 D HA 0.448 5.086 4.640 -0.002 0.000 0.229 303 D C 0.361 176.655 176.300 -0.011 0.000 1.136 303 D CA 0.451 54.442 54.000 -0.015 0.000 1.010 303 D CB 0.686 41.476 40.800 -0.018 0.000 1.084 303 D HN 0.844 nan 8.370 nan 0.000 0.495 304 G N 0.547 109.343 108.800 -0.007 0.000 2.317 304 G HA2 0.080 4.039 3.960 -0.002 0.000 0.293 304 G HA3 0.080 4.039 3.960 -0.002 0.000 0.293 304 G C -0.930 173.971 174.900 0.001 0.000 1.287 304 G CA -1.000 44.098 45.100 -0.004 0.000 0.850 304 G HN 0.246 nan 8.290 nan 0.000 0.515 305 N N -1.439 117.263 118.700 0.004 0.000 2.448 305 N HA 0.687 5.426 4.740 -0.002 0.000 0.274 305 N C -0.804 174.713 175.510 0.012 0.000 1.239 305 N CA -0.483 52.572 53.050 0.008 0.000 0.982 305 N CB 1.669 40.161 38.487 0.009 0.000 1.199 305 N HN 0.513 nan 8.380 nan 0.000 0.576 306 L N 0.205 121.438 121.223 0.016 0.000 2.376 306 L HA 0.416 4.755 4.340 -0.002 0.000 0.275 306 L C -1.264 175.618 176.870 0.019 0.000 0.987 306 L CA -0.541 54.312 54.840 0.022 0.000 0.828 306 L CB 1.093 43.171 42.059 0.032 0.000 1.249 306 L HN 0.385 nan 8.230 nan 0.000 0.409 307 K N 6.081 126.492 120.400 0.018 0.000 2.234 307 K HA 0.692 5.011 4.320 -0.002 0.000 0.282 307 K C -1.203 175.403 176.600 0.009 0.000 1.039 307 K CA -0.561 55.734 56.287 0.013 0.000 0.928 307 K CB 0.998 33.506 32.500 0.013 0.000 1.039 307 K HN 0.462 nan 8.250 nan 0.000 0.470 308 L N -1.071 120.151 121.223 -0.002 0.000 2.765 308 L HA 0.506 4.845 4.340 -0.002 0.000 0.263 308 L C -0.833 176.019 176.870 -0.032 0.000 1.068 308 L CA -1.297 53.531 54.840 -0.020 0.000 0.903 308 L CB 0.266 42.305 42.059 -0.034 0.000 1.512 308 L HN 0.333 nan 8.230 nan 0.000 0.404 309 K N 0.268 120.634 120.400 -0.057 0.000 2.202 309 K HA 0.286 4.604 4.320 -0.002 0.000 0.264 309 K C -0.847 175.713 176.600 -0.067 0.000 1.010 309 K CA -0.647 55.607 56.287 -0.055 0.000 0.940 309 K CB 0.279 32.738 32.500 -0.069 0.000 0.983 309 K HN 0.582 nan 8.250 nan 0.000 0.475 310 D N 3.519 123.902 120.400 -0.028 0.000 2.525 310 D HA 0.004 4.642 4.640 -0.002 0.000 0.235 310 D C -2.011 174.243 176.300 -0.076 0.000 1.137 310 D CA -0.776 53.213 54.000 -0.018 0.000 0.868 310 D CB 0.110 40.948 40.800 0.063 0.000 1.180 310 D HN 0.280 nan 8.370 nan 0.000 0.465 311 P HA 0.052 nan 4.420 nan 0.000 0.271 311 P C 0.336 177.643 177.300 0.011 0.000 1.218 311 P CA -0.160 62.881 63.100 -0.098 0.000 0.780 311 P CB 0.894 32.422 31.700 -0.287 0.000 0.901 312 T N -1.900 112.832 114.554 0.297 0.000 2.954 312 T HA 0.439 4.787 4.350 -0.002 0.000 0.252 312 T C 0.736 175.418 174.700 -0.029 0.000 0.983 312 T CA 0.011 62.181 62.100 0.116 0.000 0.941 312 T CB 0.041 68.982 68.868 0.122 0.000 1.141 312 T HN 0.523 nan 8.240 nan 0.000 0.500 313 A N 1.362 124.017 122.820 -0.274 0.000 2.299 313 A HA 0.691 5.010 4.320 -0.002 0.000 0.332 313 A C 0.867 178.251 177.584 -0.333 0.000 1.131 313 A CA -0.757 51.009 52.037 -0.452 0.000 0.844 313 A CB 0.744 19.265 19.000 -0.797 0.000 1.251 313 A HN 0.085 nan 8.150 nan 0.000 0.486 314 N N 0.870 119.443 118.700 -0.213 0.000 2.223 314 N HA -0.142 4.596 4.740 -0.002 0.000 0.185 314 N C 0.688 176.129 175.510 -0.115 0.000 1.016 314 N CA 1.730 54.704 53.050 -0.125 0.000 0.863 314 N CB -0.065 38.373 38.487 -0.081 0.000 0.983 314 N HN 0.803 nan 8.380 nan 0.000 0.429 315 D N -0.910 119.397 120.400 -0.155 0.000 2.328 315 D HA -0.049 4.590 4.640 -0.002 0.000 0.221 315 D C -0.049 176.250 176.300 -0.001 0.000 1.072 315 D CA -0.065 53.890 54.000 -0.076 0.000 0.850 315 D CB -0.921 39.842 40.800 -0.062 0.000 0.922 315 D HN 0.320 nan 8.370 nan 0.000 0.516 316 H N 0.246 119.268 119.070 -0.080 0.000 2.582 316 H HA 0.481 5.037 4.556 -0.000 0.000 0.345 316 H C 0.336 175.603 175.328 -0.102 0.000 1.104 316 H CA -0.800 55.191 56.048 -0.096 0.000 1.390 316 H CB 1.257 30.946 29.762 -0.121 0.000 1.461 316 H HN 0.110 nan 8.280 nan 0.000 0.551 317 A N 2.436 125.277 122.820 0.034 0.000 2.477 317 A HA 0.401 4.720 4.320 -0.002 0.000 0.246 317 A C 0.298 177.851 177.584 -0.052 0.000 1.078 317 A CA -0.133 51.897 52.037 -0.012 0.000 0.770 317 A CB -0.115 18.876 19.000 -0.014 0.000 1.011 317 A HN 0.789 nan 8.150 nan 0.000 0.494 318 A N 2.655 125.443 122.820 -0.054 0.000 2.340 318 A HA 0.613 4.932 4.320 -0.002 0.000 0.268 318 A C 0.890 178.476 177.584 0.003 0.000 1.100 318 A CA 0.282 52.273 52.037 -0.076 0.000 0.803 318 A CB -0.080 18.918 19.000 -0.004 0.000 1.043 318 A HN 1.418 nan 8.150 nan 0.000 0.488 319 T N -0.752 113.826 114.554 0.040 0.000 2.912 319 T HA 0.343 4.692 4.350 -0.002 0.000 0.280 319 T C 1.024 175.787 174.700 0.106 0.000 0.989 319 T CA -0.239 61.901 62.100 0.067 0.000 0.995 319 T CB 1.157 70.063 68.868 0.063 0.000 1.077 319 T HN 0.692 nan 8.240 nan 0.000 0.531 320 K N 0.224 120.667 120.400 0.071 0.000 2.097 320 K HA -0.049 4.270 4.320 -0.002 0.000 0.205 320 K C 2.396 179.037 176.600 0.067 0.000 1.050 320 K CA 1.149 57.472 56.287 0.061 0.000 0.938 320 K CB -0.826 31.697 32.500 0.038 0.000 0.718 320 K HN 0.702 nan 8.250 nan 0.000 0.442 321 A N 0.652 123.515 122.820 0.071 0.000 1.883 321 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 321 A C 2.101 179.738 177.584 0.088 0.000 1.186 321 A CA 1.662 53.738 52.037 0.065 0.000 0.624 321 A CB -1.060 17.978 19.000 0.063 0.000 0.822 321 A HN 0.602 nan 8.150 nan 0.000 0.444 322 Y N 0.561 120.865 120.300 0.007 0.000 2.145 322 Y HA -0.191 4.358 4.550 -0.003 0.000 0.286 322 Y C 2.399 178.304 175.900 0.008 0.000 1.145 322 Y CA 2.024 60.129 58.100 0.009 0.000 1.148 322 Y CB -0.312 38.157 38.460 0.014 0.000 0.981 322 Y HN 0.075 nan 8.280 nan 0.000 0.507 323 V N 0.651 120.664 119.914 0.166 0.000 2.255 323 V HA -0.349 3.769 4.120 -0.002 0.000 0.247 323 V C 2.023 178.097 176.094 -0.033 0.000 1.051 323 V CA 2.280 64.616 62.300 0.059 0.000 1.018 323 V CB -0.754 31.121 31.823 0.087 0.000 0.641 323 V HN 0.409 nan 8.190 nan 0.000 0.445 324 D N -0.239 120.153 120.400 -0.013 0.000 2.123 324 D HA -0.186 4.453 4.640 -0.002 0.000 0.196 324 D C 2.175 178.439 176.300 -0.061 0.000 0.992 324 D CA 1.398 55.382 54.000 -0.027 0.000 0.833 324 D CB -0.297 40.498 40.800 -0.009 0.000 0.954 324 D HN 0.413 nan 8.370 nan 0.000 0.455 325 K N 0.643 120.987 120.400 -0.094 0.000 2.097 325 K HA -0.037 4.281 4.320 -0.002 0.000 0.205 325 K C 1.907 178.411 176.600 -0.160 0.000 1.050 325 K CA 1.061 57.276 56.287 -0.120 0.000 0.938 325 K CB 0.033 32.456 32.500 -0.129 0.000 0.718 325 K HN 0.033 nan 8.250 nan 0.000 0.442 326 A N 1.637 124.316 122.820 -0.234 0.000 1.929 326 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 326 A C 2.039 179.556 177.584 -0.112 0.000 1.176 326 A CA 0.829 52.738 52.037 -0.213 0.000 0.628 326 A CB -0.308 18.521 19.000 -0.285 0.000 0.816 326 A HN 0.229 nan 8.150 nan 0.000 0.444 327 I N -0.070 120.450 120.570 -0.084 0.000 2.113 327 I HA -0.199 3.970 4.170 -0.002 0.000 0.238 327 I C 2.823 178.911 176.117 -0.048 0.000 1.070 327 I CA 2.001 63.270 61.300 -0.051 0.000 1.332 327 I CB -1.398 36.582 38.000 -0.034 0.000 1.044 327 I HN 0.438 nan 8.210 nan 0.000 0.402 328 S N 0.235 115.904 115.700 -0.051 0.000 2.365 328 S HA -0.252 4.216 4.470 -0.002 0.000 0.225 328 S C 1.975 176.545 174.600 -0.049 0.000 1.039 328 S CA 1.727 59.900 58.200 -0.045 0.000 1.033 328 S CB -0.253 62.921 63.200 -0.043 0.000 0.887 328 S HN 0.402 nan 8.310 nan 0.000 0.447 329 E N -0.112 120.051 120.200 -0.061 0.000 2.049 329 E HA -0.194 4.155 4.350 -0.002 0.000 0.198 329 E C 2.091 178.662 176.600 -0.048 0.000 1.007 329 E CA 1.618 57.983 56.400 -0.057 0.000 0.809 329 E CB -0.338 29.319 29.700 -0.072 0.000 0.749 329 E HN 0.463 nan 8.360 nan 0.000 0.450 330 L N 1.626 122.820 121.223 -0.048 0.000 2.083 330 L HA -0.178 4.160 4.340 -0.002 0.000 0.209 330 L C 2.231 179.081 176.870 -0.033 0.000 1.083 330 L CA 1.814 56.632 54.840 -0.037 0.000 0.752 330 L CB -0.373 41.666 42.059 -0.033 0.000 0.899 330 L HN -0.044 nan 8.230 nan 0.000 0.433 331 K N -0.656 119.724 120.400 -0.034 0.000 2.057 331 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 331 K C 2.130 178.708 176.600 -0.036 0.000 1.049 331 K CA 1.510 57.779 56.287 -0.031 0.000 0.931 331 K CB 0.006 32.488 32.500 -0.029 0.000 0.714 331 K HN 0.315 nan 8.250 nan 0.000 0.440 332 K N 0.802 121.178 120.400 -0.040 0.000 1.965 332 K HA -0.171 4.148 4.320 -0.002 0.000 0.214 332 K C 2.215 178.784 176.600 -0.051 0.000 1.046 332 K CA 1.636 57.895 56.287 -0.046 0.000 0.944 332 K CB -0.440 32.033 32.500 -0.044 0.000 0.726 332 K HN 0.145 nan 8.250 nan 0.000 0.441 333 L N 1.380 122.576 121.223 -0.044 0.000 2.021 333 L HA -0.250 4.088 4.340 -0.002 0.000 0.215 333 L C 2.256 179.101 176.870 -0.041 0.000 1.074 333 L CA 1.519 56.335 54.840 -0.041 0.000 0.760 333 L CB -0.201 41.839 42.059 -0.031 0.000 0.889 333 L HN 0.253 nan 8.230 nan 0.000 0.433 334 I N -1.031 119.518 120.570 -0.035 0.000 2.614 334 I HA -0.273 3.895 4.170 -0.002 0.000 0.258 334 I C 1.985 178.080 176.117 -0.036 0.000 1.189 334 I CA 0.508 61.790 61.300 -0.029 0.000 1.462 334 I CB 0.094 38.080 38.000 -0.023 0.000 1.092 334 I HN 0.310 nan 8.210 nan 0.000 0.442 335 L N -0.224 120.969 121.223 -0.051 0.000 2.068 335 L HA -0.089 4.250 4.340 -0.002 0.000 0.204 335 L C 1.756 178.565 176.870 -0.100 0.000 1.076 335 L CA 1.812 56.615 54.840 -0.062 0.000 0.753 335 L CB -0.364 41.660 42.059 -0.058 0.000 0.910 335 L HN 0.122 nan 8.230 nan 0.000 0.439 336 K N -2.555 117.761 120.400 -0.140 0.000 2.909 336 K HA 0.033 4.352 4.320 -0.002 0.000 0.281 336 K C -0.043 176.423 176.600 -0.224 0.000 2.963 336 K CA 0.589 56.747 56.287 -0.214 0.000 1.574 336 K CB -0.176 32.062 32.500 -0.436 0.000 3.180 336 K HN -0.125 nan 8.250 nan 0.000 0.307 337 K N 0.353 120.565 120.400 -0.313 0.000 3.264 337 K HA -0.121 4.198 4.320 -0.002 0.000 0.263 337 K C -1.420 175.112 176.600 -0.112 0.000 1.310 337 K CA 1.014 57.197 56.287 -0.172 0.000 0.782 337 K CB -1.911 30.541 32.500 -0.081 0.000 1.739 337 K HN 0.608 nan 8.250 nan 0.000 0.537 338 H N 0.000 119.068 119.070 -0.004 0.000 2.539 338 H HA 0.000 4.554 4.556 -0.002 0.000 0.296 338 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 338 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 338 H HN 0.000 nan 8.280 nan 0.000 0.496