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 2ph5_1_A DATA FIRST_RESID 6 DATA SEQUENCE NTKKILFKNR FVILGFGCVG QALXPLIFEK FDIKPSQVTI IAAEGTKVDV DATA SEQUENCE AQQYGVSFKL QQITPQNYLE VIGSTLEEND FLIDVSIGIS SLALIILCNQ DATA SEQUENCE KGALYINAAT EPWKEXXXXX XXXXXRRTNY SLREEVLRLK DKTQKTALIT DATA SEQUENCE HGANPGLVSH FIKEALLNIA KDNGLTINRP KNAAEWANLA XTLGIKVIHV DATA SEQUENCE AEQDSQVTYP PKSPGEFVNT WSANGLILEG LQPAEIGWGT HEAHWPHDAY DATA SEQUENCE SHSNGPQCAI YLSRPSAGVX VRSWTPTLGA FHGFLITHAE TISLTNFLTL DATA SEQUENCE KNGSELLYRP TVHYAYNPCP DARLSIFELK SNEWKPQNKN RLILNEIIDG DATA SEQUENCE CDELGVLLXG NQRGAYWYGS TLSIQEARQI APYNNATSLQ VVASXISGII DATA SEQUENCE WAIEHPDEGI VEPEEVDHQY IIDIAKPYLG KVGGYYTDWT PLKNRGELYP DATA SEQUENCE EEVDLSDPWQ FFNIRVNLE 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.520 175.510 0.017 0.000 1.280 6 N CA 0.000 53.066 53.050 0.027 0.000 0.885 6 N CB 0.000 38.514 38.487 0.046 0.000 1.341 7 T N -0.004 114.554 114.554 0.007 0.000 3.035 7 T HA 0.023 4.373 4.350 0.000 0.000 0.268 7 T C 0.783 175.479 174.700 -0.007 0.000 1.109 7 T CA 1.033 63.134 62.100 0.002 0.000 1.119 7 T CB 0.166 69.033 68.868 -0.001 0.000 0.900 7 T HN 0.178 nan 8.240 nan 0.000 0.503 8 K N 0.780 121.170 120.400 -0.016 0.000 2.758 8 K HA 0.314 4.634 4.320 0.000 0.000 0.208 8 K C -0.318 176.250 176.600 -0.053 0.000 1.091 8 K CA -0.160 56.106 56.287 -0.036 0.000 1.059 8 K CB 0.651 33.124 32.500 -0.046 0.000 0.801 8 K HN -0.052 nan 8.250 nan 0.000 0.470 9 K N 1.785 122.170 120.400 -0.026 0.000 2.273 9 K HA 0.206 4.527 4.320 0.000 0.000 0.287 9 K C -0.318 176.268 176.600 -0.024 0.000 1.089 9 K CA -0.293 55.979 56.287 -0.026 0.000 0.909 9 K CB 0.262 32.782 32.500 0.034 0.000 1.123 9 K HN 0.019 nan 8.250 nan 0.000 0.473 10 I N 5.755 126.254 120.570 -0.119 0.000 2.618 10 I HA -0.010 4.160 4.170 0.000 0.000 0.284 10 I C 0.430 176.651 176.117 0.174 0.000 1.146 10 I CA -0.011 61.264 61.300 -0.040 0.000 1.425 10 I CB -0.168 37.699 38.000 -0.222 0.000 1.383 10 I HN 0.499 nan 8.210 nan 0.000 0.562 11 L N 6.921 128.264 121.223 0.200 0.000 2.331 11 L HA 0.316 4.656 4.340 0.000 0.000 0.278 11 L C -0.418 176.679 176.870 0.378 0.000 1.106 11 L CA 0.016 55.003 54.840 0.245 0.000 0.824 11 L CB 0.476 42.619 42.059 0.140 0.000 1.142 11 L HN 0.442 nan 8.230 nan 0.000 0.443 12 F N 3.329 123.379 119.950 0.167 0.000 2.579 12 F HA 0.318 4.845 4.527 0.000 0.000 0.325 12 F C 0.720 176.517 175.800 -0.004 0.000 1.162 12 F CA -0.616 57.429 58.000 0.076 0.000 0.946 12 F CB 1.123 40.149 39.000 0.044 0.000 1.211 12 F HN 0.327 nan 8.300 nan 0.000 0.447 13 K N 3.261 123.390 120.400 -0.452 0.000 2.404 13 K HA 0.173 4.493 4.320 0.000 0.000 0.194 13 K C -0.149 176.137 176.600 -0.522 0.000 1.023 13 K CA 0.251 56.323 56.287 -0.358 0.000 1.094 13 K CB -0.074 32.288 32.500 -0.231 0.000 0.841 13 K HN 0.615 nan 8.250 nan 0.000 0.523 14 N N 0.551 118.592 118.700 -1.099 0.000 2.752 14 N HA 0.266 5.006 4.740 0.000 0.000 0.316 14 N C -0.241 175.014 175.510 -0.424 0.000 1.343 14 N CA -0.547 52.022 53.050 -0.801 0.000 0.875 14 N CB 0.659 38.614 38.487 -0.886 0.000 1.120 14 N HN -0.068 nan 8.380 nan 0.000 0.562 15 R N -0.268 120.133 120.500 -0.165 0.000 2.795 15 R HA 0.454 4.794 4.340 0.000 0.000 0.275 15 R C -1.550 174.746 176.300 -0.006 0.000 0.981 15 R CA -0.474 55.621 56.100 -0.008 0.000 0.917 15 R CB 0.550 30.853 30.300 0.005 0.000 1.202 15 R HN 0.369 nan 8.270 nan 0.000 0.469 16 F N 1.057 121.065 119.950 0.097 0.000 2.388 16 F HA 0.330 4.857 4.527 0.000 0.000 0.358 16 F C -0.024 175.751 175.800 -0.042 0.000 1.122 16 F CA -1.036 56.936 58.000 -0.046 0.000 1.056 16 F CB 2.246 41.079 39.000 -0.278 0.000 1.155 16 F HN 0.095 nan 8.300 nan 0.000 0.461 17 V N 6.325 126.350 119.914 0.186 0.000 2.333 17 V HA 0.285 4.406 4.120 0.000 0.000 0.274 17 V C -0.055 176.068 176.094 0.049 0.000 1.028 17 V CA -0.654 61.701 62.300 0.092 0.000 0.851 17 V CB 1.348 33.224 31.823 0.089 0.000 1.000 17 V HN 0.604 nan 8.190 nan 0.000 0.456 18 I N 7.585 128.152 120.570 -0.005 0.000 2.355 18 I HA 0.567 4.737 4.170 0.000 0.000 0.288 18 I C -0.450 175.650 176.117 -0.028 0.000 0.999 18 I CA -0.723 60.557 61.300 -0.033 0.000 1.163 18 I CB 1.246 39.216 38.000 -0.050 0.000 1.316 18 I HN 0.684 nan 8.210 nan 0.000 0.454 19 L N 6.726 127.939 121.223 -0.016 0.000 2.295 19 L HA 1.032 5.372 4.340 0.000 0.000 0.285 19 L C -0.012 176.870 176.870 0.020 0.000 1.035 19 L CA -0.219 54.614 54.840 -0.012 0.000 0.806 19 L CB 1.149 43.212 42.059 0.007 0.000 1.214 19 L HN 0.891 nan 8.230 nan 0.000 0.426 20 G N 2.222 111.051 108.800 0.048 0.000 2.784 20 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 20 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 20 G C -1.275 173.786 174.900 0.269 0.000 1.156 20 G CA -0.287 44.883 45.100 0.117 0.000 0.757 20 G HN 0.898 nan 8.290 nan 0.000 0.642 21 F N 2.771 122.770 119.950 0.082 0.000 2.520 21 F HA 0.543 5.070 4.527 0.000 0.000 0.371 21 F C 0.970 176.828 175.800 0.097 0.000 1.540 21 F CA 0.266 58.338 58.000 0.119 0.000 1.091 21 F CB 0.253 39.430 39.000 0.294 0.000 1.488 21 F HN 0.903 nan 8.300 nan 0.000 0.538 22 G N 0.203 109.015 108.800 0.021 0.000 2.975 22 G HA2 0.109 4.069 3.960 0.000 0.000 0.159 22 G HA3 0.109 4.069 3.960 0.000 0.000 0.159 22 G C 1.206 176.045 174.900 -0.102 0.000 1.525 22 G CA 0.453 45.539 45.100 -0.022 0.000 1.075 22 G HN 0.375 nan 8.290 nan 0.000 0.574 23 C N -0.944 118.341 119.300 -0.024 0.000 2.413 23 C HA -0.044 4.416 4.460 0.000 0.000 0.277 23 C C 3.065 178.032 174.990 -0.038 0.000 1.228 23 C CA 0.879 59.895 59.018 -0.003 0.000 1.731 23 C CB -1.299 26.491 27.740 0.083 0.000 2.042 23 C HN 0.287 nan 8.230 nan 0.000 0.468 24 V N 1.581 121.476 119.914 -0.032 0.000 2.244 24 V HA -0.046 4.074 4.120 0.000 0.000 0.244 24 V C 2.795 178.822 176.094 -0.112 0.000 1.042 24 V CA 2.421 64.686 62.300 -0.060 0.000 1.006 24 V CB -1.743 30.052 31.823 -0.047 0.000 0.641 24 V HN 0.639 nan 8.190 nan 0.000 0.446 25 G N -0.688 108.042 108.800 -0.117 0.000 2.476 25 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 25 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 25 G C 1.494 176.201 174.900 -0.322 0.000 1.164 25 G CA 1.127 46.154 45.100 -0.123 0.000 0.768 25 G HN 0.583 nan 8.290 nan 0.000 0.560 26 Q N 0.150 119.572 119.800 -0.629 0.000 2.124 26 Q HA 0.045 4.386 4.340 0.000 0.000 0.202 26 Q C 2.916 178.760 176.000 -0.261 0.000 0.977 26 Q CA 1.155 56.523 55.803 -0.727 0.000 0.850 26 Q CB -0.248 28.095 28.738 -0.658 0.000 0.901 26 Q HN 0.495 nan 8.270 nan 0.000 0.429 27 A N 0.556 123.289 122.820 -0.145 0.000 2.119 27 A HA 0.016 4.336 4.320 0.000 0.000 0.217 27 A C 1.209 178.759 177.584 -0.058 0.000 1.153 27 A CA 0.227 52.246 52.037 -0.030 0.000 0.692 27 A CB -0.236 18.754 19.000 -0.016 0.000 0.799 27 A HN 0.266 nan 8.150 nan 0.000 0.458 31 L N 0.137 121.346 121.223 -0.023 0.000 2.201 31 L HA 0.025 4.366 4.340 0.000 0.000 0.212 31 L C 2.076 178.906 176.870 -0.067 0.000 1.105 31 L CA 1.421 56.220 54.840 -0.068 0.000 0.775 31 L CB -0.628 41.275 42.059 -0.260 0.000 0.913 31 L HN 0.166 nan 8.230 nan 0.000 0.440 32 I N -2.079 118.376 120.570 -0.191 0.000 2.286 32 I HA -0.248 3.923 4.170 0.000 0.000 0.245 32 I C 1.859 177.890 176.117 -0.144 0.000 1.104 32 I CA 1.150 62.284 61.300 -0.277 0.000 1.397 32 I CB -0.297 37.260 38.000 -0.738 0.000 1.072 32 I HN 0.093 nan 8.210 nan 0.000 0.417 33 F N 0.754 120.721 119.950 0.028 0.000 2.661 33 F HA -0.035 4.492 4.527 0.000 0.000 0.298 33 F C 2.422 178.303 175.800 0.136 0.000 1.137 33 F CA 0.732 58.798 58.000 0.111 0.000 1.454 33 F CB -0.354 38.704 39.000 0.098 0.000 1.103 33 F HN 0.100 nan 8.300 nan 0.000 0.577 34 E N 0.053 120.399 120.200 0.243 0.000 2.190 34 E HA -0.077 4.273 4.350 0.000 0.000 0.191 34 E C 1.751 178.412 176.600 0.102 0.000 0.978 34 E CA 0.615 57.130 56.400 0.191 0.000 0.839 34 E CB 0.262 30.087 29.700 0.209 0.000 0.787 34 E HN 0.083 nan 8.360 nan 0.000 0.473 35 K N -0.310 120.105 120.400 0.025 0.000 2.354 35 K HA 0.143 4.463 4.320 0.000 0.000 0.194 35 K C -0.528 175.781 176.600 -0.485 0.000 1.038 35 K CA 0.107 56.261 56.287 -0.222 0.000 1.052 35 K CB 0.685 32.981 32.500 -0.340 0.000 0.861 35 K HN -0.013 nan 8.250 nan 0.000 0.535 36 F N 0.507 120.484 119.950 0.046 0.000 2.507 36 F HA 0.161 4.689 4.527 0.000 0.000 0.325 36 F C 0.440 176.330 175.800 0.150 0.000 1.116 36 F CA -1.469 56.584 58.000 0.089 0.000 0.930 36 F CB 1.514 40.554 39.000 0.065 0.000 1.146 36 F HN -0.199 nan 8.300 nan 0.000 0.447 37 D N 3.759 124.351 120.400 0.320 0.000 2.994 37 D HA 0.189 4.829 4.640 0.000 0.000 0.240 37 D C -0.420 176.060 176.300 0.301 0.000 1.195 37 D CA 0.298 54.455 54.000 0.261 0.000 0.957 37 D CB -0.317 40.592 40.800 0.182 0.000 1.105 37 D HN 0.430 nan 8.370 nan 0.000 0.477 38 I N 0.601 121.393 120.570 0.370 0.000 2.707 38 I HA 0.372 4.542 4.170 0.000 0.000 0.309 38 I C -0.177 176.166 176.117 0.378 0.000 1.001 38 I CA -0.996 60.515 61.300 0.352 0.000 1.129 38 I CB 1.148 39.358 38.000 0.350 0.000 1.308 38 I HN -0.092 nan 8.210 nan 0.000 0.466 39 K N 6.419 127.003 120.400 0.307 0.000 2.098 39 K HA 0.357 4.677 4.320 0.000 0.000 0.258 39 K C -1.950 174.875 176.600 0.375 0.000 0.973 39 K CA -1.538 54.919 56.287 0.282 0.000 0.898 39 K CB 0.819 33.423 32.500 0.174 0.000 1.057 39 K HN 0.369 nan 8.250 nan 0.000 0.447 40 P HA -0.212 nan 4.420 nan 0.000 0.218 40 P C 1.084 178.537 177.300 0.254 0.000 1.149 40 P CA 1.374 64.690 63.100 0.361 0.000 0.817 40 P CB 0.119 31.906 31.700 0.144 0.000 0.785 41 S N -0.400 115.404 115.700 0.173 0.000 2.469 41 S HA -0.149 4.321 4.470 0.000 0.000 0.238 41 S C 1.843 176.515 174.600 0.120 0.000 0.998 41 S CA 0.730 59.003 58.200 0.121 0.000 0.957 41 S CB -1.128 62.124 63.200 0.086 0.000 0.764 41 S HN 0.250 nan 8.310 nan 0.000 0.514 42 Q N 0.642 120.536 119.800 0.156 0.000 2.322 42 Q HA 0.276 4.616 4.340 0.000 0.000 0.203 42 Q C -0.734 175.358 176.000 0.153 0.000 0.923 42 Q CA -0.033 55.850 55.803 0.133 0.000 0.949 42 Q CB 0.381 29.209 28.738 0.149 0.000 1.039 42 Q HN 0.437 nan 8.270 nan 0.000 0.496 43 V N -0.316 119.698 119.914 0.166 0.000 2.735 43 V HA 0.502 4.622 4.120 0.000 0.000 0.310 43 V C -0.283 175.867 176.094 0.093 0.000 1.061 43 V CA -0.792 61.595 62.300 0.145 0.000 0.913 43 V CB 2.050 33.970 31.823 0.161 0.000 1.005 43 V HN -0.061 nan 8.190 nan 0.000 0.428 44 T N 4.635 119.217 114.554 0.047 0.000 2.952 44 T HA 0.749 5.099 4.350 0.000 0.000 0.305 44 T C -1.377 173.279 174.700 -0.074 0.000 1.064 44 T CA -0.288 61.807 62.100 -0.008 0.000 1.008 44 T CB 1.109 69.975 68.868 -0.003 0.000 1.078 44 T HN 0.473 nan 8.240 nan 0.000 0.459 45 I N 5.094 125.559 120.570 -0.175 0.000 2.465 45 I HA 0.549 4.720 4.170 0.000 0.000 0.291 45 I C -0.617 175.203 176.117 -0.494 0.000 1.014 45 I CA -1.021 60.088 61.300 -0.318 0.000 1.093 45 I CB 2.014 39.723 38.000 -0.486 0.000 1.267 45 I HN 0.550 nan 8.210 nan 0.000 0.431 46 I N 5.462 125.802 120.570 -0.382 0.000 2.447 46 I HA 0.765 4.936 4.170 0.000 0.000 0.287 46 I C -0.284 175.648 176.117 -0.308 0.000 1.023 46 I CA -0.417 60.657 61.300 -0.375 0.000 1.083 46 I CB 1.896 39.798 38.000 -0.164 0.000 1.245 46 I HN 0.649 nan 8.210 nan 0.000 0.434 47 A N 3.812 126.410 122.820 -0.369 0.000 2.587 47 A HA 0.825 5.146 4.320 0.000 0.000 0.293 47 A C 0.163 177.762 177.584 0.025 0.000 1.087 47 A CA -0.118 51.873 52.037 -0.077 0.000 0.692 47 A CB 1.634 20.703 19.000 0.115 0.000 1.291 47 A HN 0.790 nan 8.150 nan 0.000 0.407 48 A N 0.303 123.180 122.820 0.094 0.000 1.975 48 A HA 0.348 4.668 4.320 0.000 0.000 0.215 48 A C 0.599 178.267 177.584 0.139 0.000 1.170 48 A CA 1.202 53.300 52.037 0.102 0.000 0.656 48 A CB -0.149 18.905 19.000 0.090 0.000 0.821 48 A HN 0.776 nan 8.150 nan 0.000 0.449 49 E N -0.928 119.379 120.200 0.177 0.000 2.212 49 E HA 0.503 4.853 4.350 0.000 0.000 0.268 49 E C 0.520 177.263 176.600 0.240 0.000 0.902 49 E CA -0.242 56.260 56.400 0.170 0.000 0.779 49 E CB 1.621 31.395 29.700 0.124 0.000 1.172 49 E HN 0.327 nan 8.360 nan 0.000 0.409 50 G N 0.767 109.665 108.800 0.164 0.000 2.479 50 G HA2 0.334 4.295 3.960 0.000 0.000 0.275 50 G HA3 0.334 4.295 3.960 0.000 0.000 0.275 50 G C -0.409 174.509 174.900 0.030 0.000 1.421 50 G CA 0.103 45.241 45.100 0.064 0.000 1.059 50 G HN 0.402 nan 8.290 nan 0.000 0.535 51 T N -2.328 112.191 114.554 -0.059 0.000 2.942 51 T HA 0.389 4.739 4.350 0.000 0.000 0.327 51 T C 0.196 174.876 174.700 -0.033 0.000 1.360 51 T CA -0.611 61.480 62.100 -0.015 0.000 1.055 51 T CB 1.830 70.712 68.868 0.022 0.000 1.261 51 T HN 0.304 nan 8.240 nan 0.000 0.485 52 K N 1.975 122.371 120.400 -0.007 0.000 2.487 52 K HA 0.387 4.707 4.320 0.000 0.000 0.192 52 K C 0.316 176.918 176.600 0.004 0.000 1.027 52 K CA 0.084 56.369 56.287 -0.003 0.000 1.054 52 K CB -0.197 32.308 32.500 0.008 0.000 0.824 52 K HN 0.384 nan 8.250 nan 0.000 0.510 53 V N 1.438 121.352 119.914 0.000 0.000 2.716 53 V HA 0.163 4.283 4.120 0.000 0.000 0.304 53 V C -0.546 175.548 176.094 0.000 0.000 1.053 53 V CA -0.620 61.688 62.300 0.013 0.000 0.984 53 V CB 1.587 33.408 31.823 -0.003 0.000 1.021 53 V HN 0.473 nan 8.190 nan 0.000 0.467 54 D N 3.222 123.631 120.400 0.015 0.000 2.615 54 D HA 0.126 4.767 4.640 0.000 0.000 0.236 54 D C 0.942 177.231 176.300 -0.018 0.000 1.233 54 D CA -0.184 53.820 54.000 0.006 0.000 0.829 54 D CB 0.710 41.525 40.800 0.026 0.000 1.024 54 D HN 0.195 nan 8.370 nan 0.000 0.490 55 V N 0.935 120.790 119.914 -0.098 0.000 2.255 55 V HA -0.300 3.820 4.120 0.000 0.000 0.247 55 V C 2.719 178.921 176.094 0.181 0.000 1.051 55 V CA 2.138 64.316 62.300 -0.203 0.000 1.018 55 V CB -0.880 30.725 31.823 -0.363 0.000 0.641 55 V HN 0.503 nan 8.190 nan 0.000 0.445 56 A N -0.521 122.455 122.820 0.259 0.000 1.908 56 A HA -0.313 4.007 4.320 0.000 0.000 0.218 56 A C 2.134 179.789 177.584 0.118 0.000 1.181 56 A CA 2.199 54.344 52.037 0.179 0.000 0.627 56 A CB -0.546 18.447 19.000 -0.011 0.000 0.818 56 A HN 0.602 nan 8.150 nan 0.000 0.445 57 Q N -0.457 119.373 119.800 0.050 0.000 2.167 57 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 57 Q C 2.225 178.222 176.000 -0.006 0.000 0.970 57 Q CA 1.470 57.284 55.803 0.018 0.000 0.855 57 Q CB -0.159 28.577 28.738 -0.003 0.000 0.911 57 Q HN 0.645 nan 8.270 nan 0.000 0.438 58 Q N -0.961 118.819 119.800 -0.034 0.000 2.167 58 Q HA -0.106 4.235 4.340 0.000 0.000 0.202 58 Q C 1.224 177.044 176.000 -0.301 0.000 0.970 58 Q CA 1.261 56.964 55.803 -0.167 0.000 0.855 58 Q CB 0.019 28.630 28.738 -0.212 0.000 0.911 58 Q HN 0.549 nan 8.270 nan 0.000 0.438 59 Y N -0.495 119.784 120.300 -0.035 0.000 2.500 59 Y HA 0.229 4.779 4.550 0.000 0.000 0.270 59 Y C 1.372 177.195 175.900 -0.129 0.000 1.134 59 Y CA 0.447 58.453 58.100 -0.157 0.000 1.293 59 Y CB 0.385 38.760 38.460 -0.141 0.000 1.063 59 Y HN 0.224 nan 8.280 nan 0.000 0.534 60 G N 0.985 109.829 108.800 0.074 0.000 2.256 60 G HA2 -0.231 3.729 3.960 0.000 0.000 0.272 60 G HA3 -0.231 3.729 3.960 0.000 0.000 0.272 60 G C -0.507 174.455 174.900 0.103 0.000 1.076 60 G CA 0.183 45.319 45.100 0.059 0.000 0.882 60 G HN 0.121 nan 8.290 nan 0.000 0.497 61 V N 0.591 120.591 119.914 0.144 0.000 2.427 61 V HA 0.639 4.760 4.120 0.000 0.000 0.286 61 V C 1.209 177.359 176.094 0.093 0.000 1.034 61 V CA 0.055 62.444 62.300 0.149 0.000 0.893 61 V CB 1.670 33.615 31.823 0.204 0.000 0.982 61 V HN 0.772 nan 8.190 nan 0.000 0.452 62 S N 4.667 120.413 115.700 0.077 0.000 2.558 62 S HA 0.196 4.666 4.470 0.000 0.000 0.293 62 S C -0.844 173.789 174.600 0.055 0.000 1.292 62 S CA 0.123 58.360 58.200 0.061 0.000 1.063 62 S CB -0.165 63.057 63.200 0.038 0.000 0.831 62 S HN 0.556 nan 8.310 nan 0.000 0.499 63 F N 4.405 124.303 119.950 -0.087 0.000 2.536 63 F HA 0.582 5.110 4.527 0.000 0.000 0.322 63 F C -0.649 175.107 175.800 -0.072 0.000 1.144 63 F CA -0.930 56.990 58.000 -0.135 0.000 0.924 63 F CB 1.461 40.352 39.000 -0.181 0.000 1.181 63 F HN 0.553 nan 8.300 nan 0.000 0.438 64 K N 6.870 126.990 120.400 -0.466 0.000 2.265 64 K HA 0.441 4.761 4.320 0.000 0.000 0.267 64 K C -1.719 174.678 176.600 -0.338 0.000 0.994 64 K CA -0.442 55.698 56.287 -0.245 0.000 0.860 64 K CB 1.206 33.601 32.500 -0.175 0.000 1.099 64 K HN 0.845 nan 8.250 nan 0.000 0.448 65 L N 4.801 126.015 121.223 -0.015 0.000 2.363 65 L HA 0.328 4.668 4.340 0.000 0.000 0.286 65 L C -0.941 175.943 176.870 0.023 0.000 1.106 65 L CA 0.192 55.081 54.840 0.083 0.000 0.859 65 L CB 0.212 42.404 42.059 0.221 0.000 1.223 65 L HN 0.833 nan 8.230 nan 0.000 0.446 66 Q N 3.332 123.126 119.800 -0.010 0.000 2.386 66 Q HA 0.226 4.566 4.340 0.000 0.000 0.274 66 Q C -1.573 174.446 176.000 0.031 0.000 1.011 66 Q CA -0.649 55.161 55.803 0.013 0.000 0.867 66 Q CB 1.765 30.501 28.738 -0.002 0.000 1.409 66 Q HN 0.616 nan 8.270 nan 0.000 0.395 67 Q N 4.122 123.953 119.800 0.051 0.000 2.296 67 Q HA 0.343 4.683 4.340 0.000 0.000 0.257 67 Q C -0.766 175.290 176.000 0.093 0.000 0.942 67 Q CA -0.580 55.266 55.803 0.072 0.000 0.939 67 Q CB 0.738 29.516 28.738 0.067 0.000 1.198 67 Q HN 0.561 nan 8.270 nan 0.000 0.429 68 I N 4.742 125.391 120.570 0.133 0.000 2.352 68 I HA 0.194 4.365 4.170 0.000 0.000 0.290 68 I C 0.630 176.916 176.117 0.282 0.000 1.036 68 I CA 0.175 61.599 61.300 0.206 0.000 1.336 68 I CB 0.463 38.599 38.000 0.227 0.000 1.407 68 I HN 0.756 nan 8.210 nan 0.000 0.497 69 T N 3.863 118.542 114.554 0.209 0.000 2.888 69 T HA 0.522 4.872 4.350 0.000 0.000 0.288 69 T C -2.299 172.266 174.700 -0.226 0.000 1.063 69 T CA -1.820 60.282 62.100 0.003 0.000 1.010 69 T CB 2.097 70.933 68.868 -0.053 0.000 1.214 69 T HN 0.166 nan 8.240 nan 0.000 0.533 70 P HA 0.015 nan 4.420 nan 0.000 0.221 70 P C 1.195 178.440 177.300 -0.093 0.000 1.150 70 P CA 0.875 63.517 63.100 -0.763 0.000 0.800 70 P CB 0.031 31.085 31.700 -1.075 0.000 0.787 71 Q N -0.704 119.018 119.800 -0.130 0.000 2.378 71 Q HA -0.044 4.297 4.340 0.000 0.000 0.205 71 Q C 1.229 177.203 176.000 -0.044 0.000 0.954 71 Q CA 1.087 56.846 55.803 -0.074 0.000 0.901 71 Q CB -0.593 28.099 28.738 -0.077 0.000 0.981 71 Q HN 0.412 nan 8.270 nan 0.000 0.483 72 N N -1.866 116.841 118.700 0.011 0.000 2.145 72 N HA -0.081 4.659 4.740 0.000 0.000 0.219 72 N C 1.148 176.691 175.510 0.055 0.000 1.266 72 N CA 0.013 53.070 53.050 0.012 0.000 0.902 72 N CB -0.628 37.876 38.487 0.029 0.000 1.078 72 N HN 0.314 nan 8.380 nan 0.000 0.513 73 Y N 0.683 121.035 120.300 0.086 0.000 2.207 73 Y HA 0.081 4.631 4.550 0.000 0.000 0.287 73 Y C 1.665 177.629 175.900 0.107 0.000 1.156 73 Y CA 0.917 59.108 58.100 0.152 0.000 1.182 73 Y CB -0.472 38.187 38.460 0.331 0.000 0.979 73 Y HN 0.002 nan 8.280 nan 0.000 0.521 74 L N 0.283 121.077 121.223 -0.716 0.000 2.083 74 L HA -0.181 4.160 4.340 0.000 0.000 0.209 74 L C 2.739 179.500 176.870 -0.181 0.000 1.083 74 L CA 2.148 56.678 54.840 -0.517 0.000 0.752 74 L CB -0.403 41.331 42.059 -0.542 0.000 0.899 74 L HN 0.433 nan 8.230 nan 0.000 0.433 75 E N -0.555 119.570 120.200 -0.126 0.000 2.075 75 E HA -0.119 4.231 4.350 0.000 0.000 0.190 75 E C 2.212 178.803 176.600 -0.015 0.000 0.969 75 E CA 0.645 57.010 56.400 -0.058 0.000 0.815 75 E CB 0.272 29.941 29.700 -0.051 0.000 0.776 75 E HN 0.159 nan 8.360 nan 0.000 0.457 76 V N 1.833 121.753 119.914 0.010 0.000 2.261 76 V HA -0.264 3.856 4.120 0.000 0.000 0.246 76 V C 2.382 178.505 176.094 0.047 0.000 1.047 76 V CA 1.370 63.690 62.300 0.033 0.000 1.015 76 V CB -0.387 31.470 31.823 0.056 0.000 0.642 76 V HN 0.393 nan 8.190 nan 0.000 0.446 77 I N 0.891 121.513 120.570 0.087 0.000 2.333 77 I HA -0.042 4.129 4.170 0.000 0.000 0.246 77 I C 2.669 178.833 176.117 0.078 0.000 1.106 77 I CA 1.752 63.115 61.300 0.105 0.000 1.411 77 I CB -1.997 36.116 38.000 0.188 0.000 1.082 77 I HN 0.383 nan 8.210 nan 0.000 0.420 78 G N 0.535 109.368 108.800 0.054 0.000 2.440 78 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 78 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 78 G C 1.639 176.549 174.900 0.017 0.000 1.154 78 G CA 0.869 45.986 45.100 0.028 0.000 0.767 78 G HN 0.410 nan 8.290 nan 0.000 0.552 79 S N -0.590 115.116 115.700 0.009 0.000 2.607 79 S HA 0.038 4.508 4.470 0.000 0.000 0.224 79 S C 1.899 176.505 174.600 0.010 0.000 0.969 79 S CA 1.028 59.230 58.200 0.004 0.000 0.927 79 S CB 0.046 63.245 63.200 -0.002 0.000 0.772 79 S HN 0.401 nan 8.310 nan 0.000 0.533 80 T N 1.025 115.592 114.554 0.021 0.000 3.023 80 T HA 0.378 4.729 4.350 0.000 0.000 0.253 80 T C 0.102 174.820 174.700 0.030 0.000 1.038 80 T CA -0.024 62.090 62.100 0.023 0.000 0.962 80 T CB 0.005 68.889 68.868 0.026 0.000 1.018 80 T HN 0.171 nan 8.240 nan 0.000 0.521 81 L N 2.187 123.430 121.223 0.034 0.000 2.313 81 L HA 0.646 4.986 4.340 0.000 0.000 0.283 81 L C -0.379 176.500 176.870 0.015 0.000 1.013 81 L CA -0.799 54.063 54.840 0.037 0.000 0.816 81 L CB 1.981 44.075 42.059 0.059 0.000 1.236 81 L HN 0.017 nan 8.230 nan 0.000 0.419 82 E N 1.389 121.590 120.200 0.001 0.000 2.264 82 E HA 0.238 4.589 4.350 0.000 0.000 0.260 82 E C -0.781 175.803 176.600 -0.026 0.000 0.961 82 E CA -0.732 55.658 56.400 -0.017 0.000 0.834 82 E CB 1.468 31.149 29.700 -0.032 0.000 1.230 82 E HN 0.455 nan 8.360 nan 0.000 0.412 83 E N 1.622 121.801 120.200 -0.035 0.000 2.465 83 E HA -0.114 4.236 4.350 0.000 0.000 0.260 83 E C -0.421 176.142 176.600 -0.061 0.000 0.980 83 E CA 0.618 56.992 56.400 -0.042 0.000 0.927 83 E CB 0.008 29.682 29.700 -0.043 0.000 0.934 83 E HN 0.547 nan 8.360 nan 0.000 0.459 84 N N 2.149 120.813 118.700 -0.059 0.000 2.984 84 N HA -0.164 4.576 4.740 0.000 0.000 0.227 84 N C -0.976 174.505 175.510 -0.050 0.000 0.903 84 N CA 1.120 54.126 53.050 -0.073 0.000 0.995 84 N CB -1.010 37.412 38.487 -0.109 0.000 1.065 84 N HN 0.540 nan 8.380 nan 0.000 0.585 85 D N -0.166 120.221 120.400 -0.021 0.000 2.398 85 D HA 0.371 5.011 4.640 0.000 0.000 0.247 85 D C -0.117 176.276 176.300 0.154 0.000 1.227 85 D CA 0.182 54.211 54.000 0.048 0.000 0.980 85 D CB 0.499 41.322 40.800 0.038 0.000 1.106 85 D HN 0.091 nan 8.370 nan 0.000 0.493 86 F N 0.881 120.872 119.950 0.067 0.000 2.539 86 F HA 0.271 4.798 4.527 0.000 0.000 0.328 86 F C -0.947 174.930 175.800 0.129 0.000 1.148 86 F CA -1.240 56.830 58.000 0.116 0.000 0.940 86 F CB 1.146 40.232 39.000 0.144 0.000 1.194 86 F HN 0.024 nan 8.300 nan 0.000 0.438 87 L N 8.146 129.704 121.223 0.558 0.000 2.259 87 L HA 0.468 4.808 4.340 0.000 0.000 0.288 87 L C -0.835 176.137 176.870 0.170 0.000 1.051 87 L CA -0.103 54.917 54.840 0.302 0.000 0.824 87 L CB 0.332 42.544 42.059 0.255 0.000 1.206 87 L HN 0.430 nan 8.230 nan 0.000 0.429 88 I N 4.695 125.264 120.570 -0.003 0.000 2.322 88 I HA 0.151 4.321 4.170 0.000 0.000 0.292 88 I C -0.117 175.885 176.117 -0.191 0.000 1.060 88 I CA -0.220 60.958 61.300 -0.203 0.000 1.309 88 I CB 0.639 38.441 38.000 -0.330 0.000 1.415 88 I HN 0.544 nan 8.210 nan 0.000 0.492 89 D N 7.523 127.736 120.400 -0.311 0.000 2.380 89 D HA 0.228 4.868 4.640 0.000 0.000 0.230 89 D C 0.163 176.377 176.300 -0.144 0.000 1.154 89 D CA -0.252 53.614 54.000 -0.224 0.000 0.859 89 D CB 1.198 41.802 40.800 -0.326 0.000 1.045 89 D HN 0.318 nan 8.370 nan 0.000 0.495 90 V N 1.843 121.711 119.914 -0.077 0.000 2.841 90 V HA 0.360 4.481 4.120 0.000 0.000 0.363 90 V C 0.323 176.414 176.094 -0.005 0.000 1.330 90 V CA -0.341 61.931 62.300 -0.046 0.000 1.207 90 V CB -0.500 31.294 31.823 -0.048 0.000 1.318 90 V HN 0.381 nan 8.190 nan 0.000 0.603 91 S N 0.432 116.128 115.700 -0.006 0.000 2.718 91 S HA 0.924 5.395 4.470 0.000 0.000 0.292 91 S C -0.686 173.918 174.600 0.006 0.000 1.125 91 S CA -0.714 57.493 58.200 0.013 0.000 1.013 91 S CB 2.451 65.656 63.200 0.009 0.000 1.192 91 S HN 0.407 nan 8.310 nan 0.000 0.535 92 I N -1.148 119.430 120.570 0.013 0.000 2.969 92 I HA 0.654 4.824 4.170 0.000 0.000 0.307 92 I C 0.793 176.915 176.117 0.007 0.000 1.149 92 I CA 0.627 61.932 61.300 0.008 0.000 1.008 92 I CB 1.628 39.643 38.000 0.026 0.000 1.232 92 I HN 1.151 nan 8.210 nan 0.000 0.435 93 G N 4.878 113.676 108.800 -0.002 0.000 2.166 93 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 93 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 93 G C 0.050 174.947 174.900 -0.004 0.000 0.986 93 G CA 0.655 45.770 45.100 0.025 0.000 0.683 93 G HN 0.520 nan 8.290 nan 0.000 0.527 94 I N 0.829 121.303 120.570 -0.160 0.000 2.433 94 I HA 0.379 4.549 4.170 0.000 0.000 0.292 94 I C 0.834 176.503 176.117 -0.747 0.000 1.001 94 I CA -0.793 60.221 61.300 -0.478 0.000 1.119 94 I CB 2.014 39.832 38.000 -0.304 0.000 1.289 94 I HN 0.102 nan 8.210 nan 0.000 0.438 95 S N 3.757 118.548 115.700 -1.515 0.000 2.589 95 S HA -0.007 4.464 4.470 0.000 0.000 0.306 95 S C 1.280 175.499 174.600 -0.636 0.000 1.221 95 S CA -0.179 57.344 58.200 -1.128 0.000 1.159 95 S CB 0.227 62.469 63.200 -1.597 0.000 0.990 95 S HN 0.698 nan 8.310 nan 0.000 0.514 96 S N 5.260 120.748 115.700 -0.354 0.000 2.370 96 S HA -0.136 4.335 4.470 0.000 0.000 0.226 96 S C 1.693 176.126 174.600 -0.278 0.000 1.033 96 S CA 1.252 59.335 58.200 -0.194 0.000 1.011 96 S CB -0.485 62.671 63.200 -0.074 0.000 0.852 96 S HN 0.747 nan 8.310 nan 0.000 0.457 97 L N 1.996 123.065 121.223 -0.257 0.000 2.012 97 L HA -0.090 4.250 4.340 0.000 0.000 0.210 97 L C 2.402 179.152 176.870 -0.200 0.000 1.073 97 L CA 1.999 56.714 54.840 -0.208 0.000 0.748 97 L CB -1.079 40.891 42.059 -0.147 0.000 0.891 97 L HN 0.259 nan 8.230 nan 0.000 0.431 98 A N -1.025 121.645 122.820 -0.249 0.000 1.902 98 A HA -0.154 4.167 4.320 0.000 0.000 0.217 98 A C 2.120 179.618 177.584 -0.144 0.000 1.181 98 A CA 1.801 53.725 52.037 -0.188 0.000 0.623 98 A CB -0.823 17.942 19.000 -0.392 0.000 0.818 98 A HN 0.412 nan 8.150 nan 0.000 0.443 99 L N -0.143 120.935 121.223 -0.241 0.000 2.046 99 L HA -0.099 4.241 4.340 0.000 0.000 0.208 99 L C 2.408 179.162 176.870 -0.194 0.000 1.077 99 L CA 1.316 56.098 54.840 -0.097 0.000 0.747 99 L CB -0.928 41.139 42.059 0.012 0.000 0.896 99 L HN 0.400 nan 8.230 nan 0.000 0.432 100 I N -0.908 119.393 120.570 -0.448 0.000 2.127 100 I HA -0.362 3.808 4.170 0.000 0.000 0.241 100 I C 2.421 178.403 176.117 -0.224 0.000 1.075 100 I CA 1.478 62.453 61.300 -0.543 0.000 1.334 100 I CB -0.248 37.437 38.000 -0.525 0.000 1.040 100 I HN 0.159 nan 8.210 nan 0.000 0.405 101 I N 0.120 120.613 120.570 -0.130 0.000 2.127 101 I HA -0.334 3.836 4.170 0.000 0.000 0.241 101 I C 2.537 178.655 176.117 0.002 0.000 1.075 101 I CA 1.305 62.579 61.300 -0.043 0.000 1.334 101 I CB -0.382 37.618 38.000 0.001 0.000 1.040 101 I HN 0.253 nan 8.210 nan 0.000 0.405 102 L N 0.486 121.743 121.223 0.056 0.000 2.013 102 L HA -0.270 4.070 4.340 0.000 0.000 0.212 102 L C 2.539 179.442 176.870 0.055 0.000 1.073 102 L CA 1.923 56.821 54.840 0.097 0.000 0.753 102 L CB -0.775 41.408 42.059 0.207 0.000 0.890 102 L HN 0.317 nan 8.230 nan 0.000 0.432 103 C N -0.327 118.996 119.300 0.038 0.000 2.413 103 C HA -0.163 4.297 4.460 0.000 0.000 0.276 103 C C 2.650 177.645 174.990 0.008 0.000 1.248 103 C CA 1.227 60.271 59.018 0.043 0.000 1.742 103 C CB -1.497 26.284 27.740 0.070 0.000 2.017 103 C HN 0.785 nan 8.230 nan 0.000 0.481 104 N N 0.587 119.276 118.700 -0.018 0.000 2.069 104 N HA -0.184 4.557 4.740 0.000 0.000 0.191 104 N C 1.760 177.262 175.510 -0.012 0.000 1.031 104 N CA 1.731 54.767 53.050 -0.023 0.000 0.852 104 N CB -0.313 38.155 38.487 -0.032 0.000 1.018 104 N HN 0.598 nan 8.380 nan 0.000 0.423 105 Q N -0.760 119.038 119.800 -0.002 0.000 2.135 105 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 105 Q C 1.331 177.330 176.000 -0.002 0.000 0.981 105 Q CA 1.306 57.108 55.803 -0.000 0.000 0.856 105 Q CB -0.002 28.741 28.738 0.008 0.000 0.902 105 Q HN 0.165 nan 8.270 nan 0.000 0.425 106 K N -0.735 119.668 120.400 0.005 0.000 2.444 106 K HA 0.084 4.405 4.320 0.000 0.000 0.193 106 K C 0.692 177.288 176.600 -0.007 0.000 1.024 106 K CA 0.641 56.930 56.287 0.003 0.000 1.077 106 K CB 0.224 32.736 32.500 0.019 0.000 0.833 106 K HN 0.349 nan 8.250 nan 0.000 0.517 107 G N -0.166 108.626 108.800 -0.013 0.000 2.179 107 G HA2 -0.270 3.690 3.960 0.000 0.000 0.257 107 G HA3 -0.270 3.690 3.960 0.000 0.000 0.257 107 G C 0.109 174.989 174.900 -0.032 0.000 1.010 107 G CA 0.344 45.429 45.100 -0.026 0.000 0.736 107 G HN 0.503 nan 8.290 nan 0.000 0.513 108 A N -0.525 122.284 122.820 -0.018 0.000 2.306 108 A HA 0.855 5.175 4.320 0.000 0.000 0.330 108 A C 0.344 177.891 177.584 -0.062 0.000 1.146 108 A CA -0.638 51.387 52.037 -0.020 0.000 0.827 108 A CB 0.998 20.018 19.000 0.034 0.000 1.178 108 A HN 0.643 nan 8.150 nan 0.000 0.490 109 L N 0.667 121.776 121.223 -0.189 0.000 2.472 109 L HA 0.421 4.761 4.340 0.000 0.000 0.260 109 L C -0.165 176.541 176.870 -0.274 0.000 1.209 109 L CA 0.578 55.136 54.840 -0.470 0.000 0.817 109 L CB 0.177 41.504 42.059 -1.219 0.000 1.106 109 L HN 0.703 nan 8.230 nan 0.000 0.479 110 Y N 1.411 121.487 120.300 -0.372 0.000 2.558 110 Y HA 0.670 5.220 4.550 0.000 0.000 0.333 110 Y C -1.338 174.696 175.900 0.225 0.000 1.125 110 Y CA -1.177 56.959 58.100 0.060 0.000 1.039 110 Y CB 1.325 39.803 38.460 0.029 0.000 1.331 110 Y HN 0.515 nan 8.280 nan 0.000 0.456 111 I N 5.050 125.499 120.570 -0.201 0.000 3.004 111 I HA 0.512 4.682 4.170 0.000 0.000 0.305 111 I C -2.119 173.727 176.117 -0.452 0.000 1.312 111 I CA -0.645 60.610 61.300 -0.075 0.000 0.992 111 I CB 2.319 40.414 38.000 0.158 0.000 1.282 111 I HN 0.952 nan 8.210 nan 0.000 0.449 112 N N 3.920 122.538 118.700 -0.136 0.000 2.708 112 N HA 0.606 5.346 4.740 0.000 0.000 0.257 112 N C -0.882 174.614 175.510 -0.024 0.000 1.373 112 N CA -0.610 52.374 53.050 -0.109 0.000 0.843 112 N CB 2.027 40.512 38.487 -0.002 0.000 1.503 112 N HN 0.503 nan 8.380 nan 0.000 0.504 113 A N -0.139 122.656 122.820 -0.042 0.000 2.348 113 A HA 0.698 5.018 4.320 0.000 0.000 0.224 113 A C 0.355 177.915 177.584 -0.040 0.000 1.227 113 A CA 0.503 52.511 52.037 -0.049 0.000 0.885 113 A CB -0.307 18.650 19.000 -0.072 0.000 0.933 113 A HN 1.056 nan 8.150 nan 0.000 0.506 114 A N -1.619 121.194 122.820 -0.012 0.000 2.585 114 A HA 0.530 4.851 4.320 0.000 0.000 0.299 114 A C -0.459 177.130 177.584 0.009 0.000 1.047 114 A CA -0.380 51.656 52.037 -0.002 0.000 0.723 114 A CB -0.247 18.755 19.000 0.004 0.000 1.275 114 A HN 0.083 nan 8.150 nan 0.000 0.408 115 T N 2.986 117.543 114.554 0.005 0.000 2.814 115 T HA 0.486 4.836 4.350 0.000 0.000 0.297 115 T C -0.283 174.398 174.700 -0.031 0.000 0.956 115 T CA 0.244 62.339 62.100 -0.009 0.000 1.123 115 T CB 0.215 69.072 68.868 -0.018 0.000 0.902 115 T HN 0.521 nan 8.240 nan 0.000 0.528 116 E N 4.045 124.207 120.200 -0.062 0.000 2.312 116 E HA 0.470 4.820 4.350 0.000 0.000 0.267 116 E C -2.466 174.039 176.600 -0.158 0.000 0.894 116 E CA -1.998 54.351 56.400 -0.086 0.000 0.773 116 E CB 2.701 32.354 29.700 -0.078 0.000 1.241 116 E HN 0.328 nan 8.360 nan 0.000 0.432 117 P HA 0.336 nan 4.420 nan 0.000 0.307 117 P C -0.686 176.515 177.300 -0.164 0.000 1.307 117 P CA -0.784 62.219 63.100 -0.161 0.000 0.814 117 P CB 1.020 32.694 31.700 -0.045 0.000 1.311 118 W N 0.284 121.557 121.300 -0.045 0.000 2.170 118 W HA 0.240 4.900 4.660 0.000 0.000 0.336 118 W C 1.347 177.853 176.519 -0.022 0.000 1.283 118 W CA -0.154 57.166 57.345 -0.042 0.000 1.224 118 W CB 0.359 29.792 29.460 -0.044 0.000 1.132 118 W HN 0.230 nan 8.180 nan 0.000 0.571 119 K N 2.966 123.543 120.400 0.294 0.000 2.451 119 K HA 0.030 4.350 4.320 0.000 0.000 0.280 119 K C -0.313 176.363 176.600 0.126 0.000 1.020 119 K CA 0.761 57.144 56.287 0.159 0.000 1.008 119 K CB 0.411 32.994 32.500 0.138 0.000 0.917 119 K HN 0.550 nan 8.250 nan 0.000 0.478 132 R N 1.670 122.172 120.500 0.003 0.000 2.389 132 R HA 0.066 4.406 4.340 0.000 0.000 0.295 132 R C -0.319 175.983 176.300 0.004 0.000 1.075 132 R CA 0.476 56.576 56.100 -0.001 0.000 1.005 132 R CB 1.201 31.500 30.300 -0.001 0.000 0.987 132 R HN 0.045 nan 8.270 nan 0.000 0.452 133 T N 1.680 116.237 114.554 0.004 0.000 2.934 133 T HA -0.125 4.225 4.350 0.000 0.000 0.321 133 T C 1.336 176.068 174.700 0.054 0.000 1.080 133 T CA 0.367 62.485 62.100 0.030 0.000 1.132 133 T CB 0.306 69.193 68.868 0.031 0.000 1.039 133 T HN 0.666 nan 8.240 nan 0.000 0.543 134 N N 2.205 120.958 118.700 0.088 0.000 2.453 134 N HA -0.046 4.695 4.740 0.000 0.000 0.183 134 N C 1.306 176.897 175.510 0.135 0.000 1.041 134 N CA 1.159 54.263 53.050 0.091 0.000 0.900 134 N CB -0.279 38.268 38.487 0.100 0.000 0.961 134 N HN 0.792 nan 8.380 nan 0.000 0.443 135 Y N 0.355 120.667 120.300 0.020 0.000 2.130 135 Y HA -0.216 4.334 4.550 0.000 0.000 0.287 135 Y C 2.666 178.565 175.900 -0.002 0.000 1.124 135 Y CA 1.670 59.781 58.100 0.018 0.000 1.118 135 Y CB -0.405 38.065 38.460 0.018 0.000 0.994 135 Y HN 0.214 nan 8.280 nan 0.000 0.497 136 S N 0.919 116.509 115.700 -0.184 0.000 2.365 136 S HA -0.293 4.178 4.470 0.000 0.000 0.225 136 S C 1.950 176.439 174.600 -0.185 0.000 1.039 136 S CA 1.734 59.770 58.200 -0.273 0.000 1.033 136 S CB -1.291 61.829 63.200 -0.134 0.000 0.887 136 S HN 0.576 nan 8.310 nan 0.000 0.447 137 L N 0.771 121.937 121.223 -0.096 0.000 2.051 137 L HA -0.159 4.181 4.340 0.000 0.000 0.214 137 L C 3.365 180.186 176.870 -0.083 0.000 1.076 137 L CA 1.725 56.521 54.840 -0.074 0.000 0.758 137 L CB -0.466 41.568 42.059 -0.042 0.000 0.890 137 L HN 0.351 nan 8.230 nan 0.000 0.433 138 R N -0.073 120.382 120.500 -0.075 0.000 2.062 138 R HA -0.115 4.225 4.340 0.000 0.000 0.229 138 R C 2.112 178.352 176.300 -0.100 0.000 1.128 138 R CA 1.215 57.280 56.100 -0.059 0.000 0.960 138 R CB -0.155 30.145 30.300 0.000 0.000 0.855 138 R HN 0.407 nan 8.270 nan 0.000 0.432 139 E N 0.344 120.426 120.200 -0.196 0.000 2.110 139 E HA -0.208 4.142 4.350 0.000 0.000 0.193 139 E C 1.803 178.314 176.600 -0.148 0.000 0.988 139 E CA 0.878 57.153 56.400 -0.208 0.000 0.804 139 E CB 0.018 29.476 29.700 -0.403 0.000 0.745 139 E HN 0.406 nan 8.360 nan 0.000 0.458 140 E N 0.394 120.506 120.200 -0.147 0.000 2.085 140 E HA -0.166 4.184 4.350 0.000 0.000 0.194 140 E C 2.057 178.608 176.600 -0.082 0.000 0.994 140 E CA 1.082 57.419 56.400 -0.104 0.000 0.801 140 E CB 0.147 29.791 29.700 -0.094 0.000 0.743 140 E HN 0.079 nan 8.360 nan 0.000 0.453 141 V N 0.216 120.079 119.914 -0.084 0.000 2.878 141 V HA -0.071 4.050 4.120 0.000 0.000 0.250 141 V C 1.970 178.026 176.094 -0.063 0.000 1.075 141 V CA 0.632 62.885 62.300 -0.078 0.000 1.096 141 V CB 0.109 31.881 31.823 -0.086 0.000 0.724 141 V HN 0.256 nan 8.190 nan 0.000 0.467 142 L N 1.554 122.743 121.223 -0.057 0.000 2.240 142 L HA 0.065 4.405 4.340 0.000 0.000 0.211 142 L C 2.376 179.227 176.870 -0.031 0.000 1.106 142 L CA 1.732 56.550 54.840 -0.037 0.000 0.793 142 L CB -0.590 41.452 42.059 -0.028 0.000 0.927 142 L HN 0.510 nan 8.230 nan 0.000 0.446 143 R N -0.934 119.540 120.500 -0.042 0.000 2.535 143 R HA 0.026 4.366 4.340 0.000 0.000 0.233 143 R C 0.200 176.483 176.300 -0.028 0.000 1.202 143 R CA 0.367 56.448 56.100 -0.032 0.000 1.205 143 R CB -0.310 29.965 30.300 -0.041 0.000 1.153 143 R HN 0.256 nan 8.270 nan 0.000 0.512 144 L N -0.042 121.164 121.223 -0.029 0.000 3.333 144 L HA 0.232 4.572 4.340 0.000 0.000 0.299 144 L C 1.184 178.041 176.870 -0.021 0.000 1.256 144 L CA 0.021 54.845 54.840 -0.028 0.000 1.037 144 L CB 0.643 42.678 42.059 -0.041 0.000 1.423 144 L HN -0.031 nan 8.230 nan 0.000 0.605 145 K N 0.357 120.750 120.400 -0.012 0.000 2.015 145 K HA -0.205 4.115 4.320 0.000 0.000 0.216 145 K C 0.574 177.175 176.600 0.000 0.000 1.052 145 K CA 1.790 58.076 56.287 -0.002 0.000 0.937 145 K CB -0.077 32.428 32.500 0.008 0.000 0.719 145 K HN 0.255 nan 8.250 nan 0.000 0.446 146 D N 0.165 120.566 120.400 0.001 0.000 3.168 146 D HA 0.076 4.716 4.640 0.000 0.000 0.255 146 D C 0.312 176.610 176.300 -0.003 0.000 1.314 146 D CA 0.125 54.127 54.000 0.002 0.000 0.900 146 D CB 0.216 41.020 40.800 0.006 0.000 1.072 146 D HN -0.072 nan 8.370 nan 0.000 0.487 147 K N -1.096 119.299 120.400 -0.008 0.000 2.556 147 K HA 0.172 4.493 4.320 0.000 0.000 0.201 147 K C 0.317 176.908 176.600 -0.014 0.000 1.423 147 K CA 0.493 56.774 56.287 -0.011 0.000 1.010 147 K CB 0.760 33.252 32.500 -0.014 0.000 1.409 147 K HN 0.244 nan 8.250 nan 0.000 0.538 148 T N -1.572 112.971 114.554 -0.018 0.000 2.945 148 T HA 0.337 4.687 4.350 0.000 0.000 0.286 148 T C 0.542 175.232 174.700 -0.016 0.000 1.025 148 T CA -0.729 61.358 62.100 -0.022 0.000 1.039 148 T CB 2.254 71.101 68.868 -0.036 0.000 1.068 148 T HN -0.155 nan 8.240 nan 0.000 0.497 149 Q N -0.145 119.645 119.800 -0.018 0.000 2.387 149 Q HA 0.162 4.502 4.340 0.000 0.000 0.208 149 Q C 0.225 176.213 176.000 -0.020 0.000 0.935 149 Q CA 0.393 56.187 55.803 -0.016 0.000 0.891 149 Q CB 0.317 29.045 28.738 -0.018 0.000 1.007 149 Q HN 0.479 nan 8.270 nan 0.000 0.548 150 K N 2.226 122.608 120.400 -0.029 0.000 2.436 150 K HA 0.065 4.385 4.320 0.000 0.000 0.275 150 K C -0.381 176.200 176.600 -0.031 0.000 0.999 150 K CA 0.298 56.561 56.287 -0.041 0.000 0.980 150 K CB 0.350 32.820 32.500 -0.049 0.000 0.919 150 K HN 0.110 nan 8.250 nan 0.000 0.484 151 T N 1.646 116.177 114.554 -0.037 0.000 2.916 151 T HA 0.271 4.621 4.350 0.000 0.000 0.303 151 T C 0.005 174.722 174.700 0.029 0.000 1.025 151 T CA -0.156 61.950 62.100 0.009 0.000 1.142 151 T CB 0.545 69.420 68.868 0.012 0.000 0.947 151 T HN 0.509 nan 8.240 nan 0.000 0.544 152 A N 3.859 126.733 122.820 0.088 0.000 2.605 152 A HA 0.547 4.867 4.320 0.000 0.000 0.293 152 A C -0.633 177.068 177.584 0.196 0.000 1.216 152 A CA -0.692 51.444 52.037 0.166 0.000 0.742 152 A CB 0.411 19.422 19.000 0.019 0.000 1.170 152 A HN 0.690 nan 8.150 nan 0.000 0.443 153 L N 4.765 126.130 121.223 0.238 0.000 2.315 153 L HA 0.565 4.905 4.340 0.000 0.000 0.283 153 L C 0.057 177.031 176.870 0.173 0.000 1.089 153 L CA -0.045 54.889 54.840 0.157 0.000 0.833 153 L CB 0.134 42.259 42.059 0.110 0.000 1.170 153 L HN 0.607 nan 8.230 nan 0.000 0.442 154 I N 1.243 121.882 120.570 0.116 0.000 2.707 154 I HA 0.512 4.682 4.170 0.000 0.000 0.309 154 I C 0.674 176.822 176.117 0.052 0.000 1.001 154 I CA -0.312 61.054 61.300 0.110 0.000 1.129 154 I CB 1.621 39.666 38.000 0.075 0.000 1.308 154 I HN 0.774 nan 8.210 nan 0.000 0.466 155 T N -0.456 114.116 114.554 0.029 0.000 3.639 155 T HA -0.324 4.026 4.350 0.000 0.000 0.386 155 T C -0.124 174.535 174.700 -0.068 0.000 0.764 155 T CA 1.465 63.545 62.100 -0.034 0.000 1.954 155 T CB -2.727 66.101 68.868 -0.067 0.000 1.755 155 T HN 1.071 nan 8.240 nan 0.000 0.715 156 H N 0.039 119.043 119.070 -0.111 0.000 2.369 156 H HA 0.596 5.152 4.556 0.000 0.000 0.228 156 H C 0.894 176.138 175.328 -0.140 0.000 1.548 156 H CA 0.350 56.317 56.048 -0.135 0.000 1.275 156 H CB -0.110 29.600 29.762 -0.086 0.000 1.549 156 H HN 0.663 nan 8.280 nan 0.000 0.542 157 G N -0.062 108.563 108.800 -0.292 0.000 3.008 157 G HA2 0.444 4.404 3.960 0.000 0.000 0.181 157 G HA3 0.444 4.404 3.960 0.000 0.000 0.181 157 G C 0.826 175.510 174.900 -0.360 0.000 1.309 157 G CA -0.155 44.790 45.100 -0.259 0.000 1.009 157 G HN 0.492 nan 8.290 nan 0.000 0.584 158 A N -0.441 122.194 122.820 -0.309 0.000 1.855 158 A HA 0.181 4.501 4.320 0.000 0.000 0.215 158 A C 0.956 178.304 177.584 -0.394 0.000 1.191 158 A CA 1.662 53.511 52.037 -0.314 0.000 0.613 158 A CB -0.765 18.093 19.000 -0.237 0.000 0.829 158 A HN 0.966 nan 8.150 nan 0.000 0.442 159 N N -0.801 117.636 118.700 -0.438 0.000 2.578 159 N HA 0.388 5.128 4.740 0.000 0.000 0.282 159 N C -3.339 171.779 175.510 -0.652 0.000 1.119 159 N CA -1.486 51.228 53.050 -0.561 0.000 0.948 159 N CB 2.050 40.155 38.487 -0.637 0.000 1.546 159 N HN 0.039 nan 8.380 nan 0.000 0.525 160 P HA 0.308 nan 4.420 nan 0.000 0.270 160 P C 0.653 177.692 177.300 -0.435 0.000 1.223 160 P CA 0.898 63.737 63.100 -0.436 0.000 0.785 160 P CB 1.410 32.934 31.700 -0.293 0.000 0.923 161 G N 0.941 109.434 108.800 -0.512 0.000 1.742 161 G HA2 -0.236 3.724 3.960 0.000 0.000 0.185 161 G HA3 -0.236 3.724 3.960 0.000 0.000 0.185 161 G C 0.544 174.975 174.900 -0.781 0.000 1.174 161 G CA 0.075 44.764 45.100 -0.685 0.000 1.276 161 G HN 0.541 nan 8.290 nan 0.000 0.424 162 L N 1.818 122.635 121.223 -0.678 0.000 2.089 162 L HA 0.024 4.364 4.340 0.000 0.000 0.213 162 L C 3.001 179.377 176.870 -0.824 0.000 1.079 162 L CA 2.960 57.397 54.840 -0.671 0.000 0.758 162 L CB -0.640 41.039 42.059 -0.633 0.000 0.891 162 L HN 0.532 nan 8.230 nan 0.000 0.433 163 V N -1.152 118.409 119.914 -0.589 0.000 2.392 163 V HA -0.323 3.797 4.120 0.000 0.000 0.249 163 V C 2.784 178.665 176.094 -0.356 0.000 1.059 163 V CA 1.911 63.995 62.300 -0.361 0.000 1.051 163 V CB -0.528 31.105 31.823 -0.316 0.000 0.658 163 V HN 0.726 nan 8.190 nan 0.000 0.455 164 S N -0.694 114.690 115.700 -0.526 0.000 2.368 164 S HA -0.257 4.213 4.470 0.000 0.000 0.225 164 S C 1.848 176.139 174.600 -0.513 0.000 1.030 164 S CA 2.040 59.906 58.200 -0.557 0.000 0.999 164 S CB -0.453 62.314 63.200 -0.723 0.000 0.844 164 S HN 0.818 nan 8.310 nan 0.000 0.459 165 H N -0.978 117.873 119.070 -0.364 0.000 2.457 165 H HA 0.053 4.609 4.556 0.000 0.000 0.294 165 H C 1.587 176.845 175.328 -0.116 0.000 1.064 165 H CA 1.464 57.363 56.048 -0.248 0.000 1.330 165 H CB -0.123 29.505 29.762 -0.224 0.000 1.395 165 H HN 0.383 nan 8.280 nan 0.000 0.541 166 F N 0.238 120.149 119.950 -0.065 0.000 2.206 166 F HA -0.060 4.468 4.527 0.000 0.000 0.298 166 F C 2.185 177.872 175.800 -0.188 0.000 1.090 166 F CA 0.562 58.529 58.000 -0.055 0.000 1.323 166 F CB -0.588 38.409 39.000 -0.005 0.000 1.028 166 F HN 0.150 nan 8.300 nan 0.000 0.492 167 I N -0.082 120.467 120.570 -0.035 0.000 2.179 167 I HA -0.323 3.847 4.170 0.000 0.000 0.242 167 I C 2.292 178.273 176.117 -0.226 0.000 1.088 167 I CA 1.379 62.608 61.300 -0.119 0.000 1.357 167 I CB -0.363 37.551 38.000 -0.143 0.000 1.051 167 I HN 0.066 nan 8.210 nan 0.000 0.409 168 K N 0.256 120.402 120.400 -0.424 0.000 2.057 168 K HA -0.246 4.074 4.320 0.000 0.000 0.207 168 K C 2.043 178.379 176.600 -0.440 0.000 1.049 168 K CA 1.541 57.384 56.287 -0.740 0.000 0.931 168 K CB -0.147 31.570 32.500 -1.305 0.000 0.714 168 K HN 0.136 nan 8.250 nan 0.000 0.440 169 E N 1.104 121.099 120.200 -0.342 0.000 2.051 169 E HA -0.169 4.181 4.350 0.000 0.000 0.192 169 E C 1.791 178.199 176.600 -0.320 0.000 0.991 169 E CA 1.567 57.813 56.400 -0.256 0.000 0.799 169 E CB -0.157 29.322 29.700 -0.368 0.000 0.748 169 E HN 0.289 nan 8.360 nan 0.000 0.449 170 A N 0.179 122.803 122.820 -0.325 0.000 1.902 170 A HA -0.131 4.190 4.320 0.000 0.000 0.217 170 A C 2.125 179.628 177.584 -0.134 0.000 1.181 170 A CA 1.337 53.303 52.037 -0.118 0.000 0.623 170 A CB -0.730 18.334 19.000 0.108 0.000 0.818 170 A HN 0.347 nan 8.150 nan 0.000 0.443 171 L N -0.258 120.923 121.223 -0.069 0.000 2.042 171 L HA -0.164 4.176 4.340 0.000 0.000 0.210 171 L C 2.459 179.337 176.870 0.013 0.000 1.076 171 L CA 1.598 56.444 54.840 0.010 0.000 0.749 171 L CB -0.674 41.476 42.059 0.151 0.000 0.893 171 L HN 0.415 nan 8.230 nan 0.000 0.432 172 L N -1.372 119.874 121.223 0.037 0.000 2.072 172 L HA -0.156 4.184 4.340 0.000 0.000 0.205 172 L C 2.237 179.090 176.870 -0.028 0.000 1.079 172 L CA 0.745 55.605 54.840 0.035 0.000 0.752 172 L CB -0.665 41.455 42.059 0.102 0.000 0.906 172 L HN 0.289 nan 8.230 nan 0.000 0.436 173 N N 0.749 119.402 118.700 -0.079 0.000 2.069 173 N HA -0.160 4.581 4.740 0.000 0.000 0.191 173 N C 1.878 177.291 175.510 -0.163 0.000 1.031 173 N CA 1.426 54.418 53.050 -0.098 0.000 0.852 173 N CB -0.322 38.109 38.487 -0.093 0.000 1.018 173 N HN 0.300 nan 8.380 nan 0.000 0.423 174 I N 0.784 121.177 120.570 -0.295 0.000 2.361 174 I HA -0.225 3.945 4.170 0.000 0.000 0.251 174 I C 2.181 178.251 176.117 -0.078 0.000 1.133 174 I CA 0.839 62.009 61.300 -0.216 0.000 1.413 174 I CB -0.263 37.593 38.000 -0.239 0.000 1.073 174 I HN 0.081 nan 8.210 nan 0.000 0.424 175 A N 1.916 124.695 122.820 -0.068 0.000 1.898 175 A HA -0.222 4.099 4.320 0.000 0.000 0.216 175 A C 2.392 179.959 177.584 -0.028 0.000 1.181 175 A CA 1.875 53.887 52.037 -0.043 0.000 0.620 175 A CB -0.497 18.480 19.000 -0.039 0.000 0.819 175 A HN 0.525 nan 8.150 nan 0.000 0.442 176 K N -0.741 119.649 120.400 -0.017 0.000 2.097 176 K HA -0.137 4.183 4.320 0.000 0.000 0.205 176 K C 0.695 177.297 176.600 0.003 0.000 1.050 176 K CA 1.572 57.859 56.287 -0.001 0.000 0.938 176 K CB -0.413 32.096 32.500 0.016 0.000 0.718 176 K HN 0.247 nan 8.250 nan 0.000 0.442 177 D N 0.869 121.276 120.400 0.012 0.000 2.371 177 D HA -0.063 4.577 4.640 0.000 0.000 0.221 177 D C 0.497 176.780 176.300 -0.028 0.000 0.986 177 D CA 0.755 54.764 54.000 0.014 0.000 0.899 177 D CB -0.031 40.820 40.800 0.084 0.000 0.902 177 D HN 0.347 nan 8.370 nan 0.000 0.530 178 N N -0.892 117.793 118.700 -0.025 0.000 2.230 178 N HA 0.170 4.910 4.740 0.000 0.000 0.202 178 N C 1.237 176.729 175.510 -0.030 0.000 1.119 178 N CA 0.497 53.526 53.050 -0.034 0.000 0.851 178 N CB 1.140 39.606 38.487 -0.034 0.000 0.990 178 N HN 0.117 nan 8.380 nan 0.000 0.497 179 G N -0.320 108.467 108.800 -0.023 0.000 2.304 179 G HA2 -0.261 3.700 3.960 0.000 0.000 0.252 179 G HA3 -0.261 3.700 3.960 0.000 0.000 0.252 179 G C 0.017 174.904 174.900 -0.020 0.000 1.014 179 G CA -0.199 44.889 45.100 -0.019 0.000 0.619 179 G HN 0.173 nan 8.290 nan 0.000 0.525 180 L N 1.332 122.539 121.223 -0.026 0.000 2.514 180 L HA 0.454 4.794 4.340 0.000 0.000 0.280 180 L C 0.858 177.712 176.870 -0.027 0.000 1.223 180 L CA 1.815 56.636 54.840 -0.031 0.000 0.864 180 L CB 0.814 42.849 42.059 -0.040 0.000 1.118 180 L HN 0.362 nan 8.230 nan 0.000 0.494 181 T N 5.293 119.829 114.554 -0.029 0.000 3.008 181 T HA 0.558 4.908 4.350 0.000 0.000 0.328 181 T C -0.370 174.309 174.700 -0.034 0.000 1.020 181 T CA -0.602 61.483 62.100 -0.025 0.000 1.043 181 T CB -0.101 68.757 68.868 -0.017 0.000 1.010 181 T HN 0.447 nan 8.240 nan 0.000 0.466 182 I N 1.724 122.269 120.570 -0.043 0.000 3.516 182 I HA 0.740 4.910 4.170 0.000 0.000 0.302 182 I C -0.910 175.172 176.117 -0.059 0.000 1.143 182 I CA -1.532 59.733 61.300 -0.058 0.000 1.003 182 I CB 1.104 39.054 38.000 -0.083 0.000 1.347 182 I HN 0.420 nan 8.210 nan 0.000 0.486 183 N N 1.106 119.760 118.700 -0.077 0.000 2.492 183 N HA 0.360 5.100 4.740 0.000 0.000 0.289 183 N C -0.315 175.123 175.510 -0.120 0.000 1.133 183 N CA -0.703 52.303 53.050 -0.073 0.000 0.961 183 N CB 0.820 39.267 38.487 -0.066 0.000 1.186 183 N HN 0.388 nan 8.380 nan 0.000 0.493 184 R N 2.608 123.057 120.500 -0.084 0.000 2.446 184 R HA 0.074 4.414 4.340 0.000 0.000 0.314 184 R C -2.146 173.999 176.300 -0.258 0.000 1.003 184 R CA -0.917 55.111 56.100 -0.120 0.000 1.018 184 R CB -0.121 30.210 30.300 0.053 0.000 0.945 184 R HN 0.538 nan 8.270 nan 0.000 0.419 185 P HA 0.006 nan 4.420 nan 0.000 0.268 185 P C -0.666 176.329 177.300 -0.509 0.000 1.208 185 P CA 0.005 62.672 63.100 -0.720 0.000 0.777 185 P CB 0.873 31.809 31.700 -1.273 0.000 0.875 186 K N 1.365 121.608 120.400 -0.261 0.000 2.290 186 K HA 0.056 4.376 4.320 0.000 0.000 0.225 186 K C 0.863 177.530 176.600 0.111 0.000 1.060 186 K CA 0.562 56.847 56.287 -0.003 0.000 0.903 186 K CB -1.029 31.480 32.500 0.015 0.000 1.158 186 K HN 0.583 nan 8.250 nan 0.000 0.460 187 N N 0.602 119.327 118.700 0.042 0.000 2.326 187 N HA 0.125 4.865 4.740 0.000 0.000 0.239 187 N C 0.795 176.363 175.510 0.097 0.000 1.301 187 N CA 0.396 53.504 53.050 0.096 0.000 0.909 187 N CB 0.394 38.900 38.487 0.032 0.000 1.156 187 N HN 0.154 nan 8.380 nan 0.000 0.462 188 A N 0.310 123.163 122.820 0.055 0.000 1.902 188 A HA -0.076 4.244 4.320 0.000 0.000 0.217 188 A C 2.257 179.689 177.584 -0.254 0.000 1.181 188 A CA 2.024 53.877 52.037 -0.305 0.000 0.623 188 A CB -1.683 17.176 19.000 -0.235 0.000 0.818 188 A HN 0.888 nan 8.150 nan 0.000 0.443 189 A N -0.067 122.684 122.820 -0.115 0.000 1.917 189 A HA -0.252 4.068 4.320 0.000 0.000 0.219 189 A C 1.925 179.450 177.584 -0.098 0.000 1.182 189 A CA 1.866 53.853 52.037 -0.083 0.000 0.633 189 A CB -0.626 18.346 19.000 -0.046 0.000 0.819 189 A HN 0.671 nan 8.150 nan 0.000 0.448 190 E N -1.676 118.441 120.200 -0.137 0.000 2.106 190 E HA -0.222 4.128 4.350 0.000 0.000 0.192 190 E C 1.853 178.313 176.600 -0.233 0.000 0.984 190 E CA 1.180 57.455 56.400 -0.209 0.000 0.806 190 E CB -0.224 29.298 29.700 -0.296 0.000 0.750 190 E HN 0.886 nan 8.360 nan 0.000 0.458 191 W N 0.952 122.133 121.300 -0.200 0.000 2.381 191 W HA -0.106 4.554 4.660 0.000 0.000 0.301 191 W C 2.635 179.046 176.519 -0.181 0.000 1.205 191 W CA 0.877 58.097 57.345 -0.208 0.000 1.285 191 W CB -0.121 29.131 29.460 -0.347 0.000 1.133 191 W HN 0.072 nan 8.180 nan 0.000 0.521 192 A N 0.419 123.249 122.820 0.016 0.000 1.902 192 A HA -0.278 4.042 4.320 0.000 0.000 0.217 192 A C 1.956 179.578 177.584 0.064 0.000 1.181 192 A CA 1.905 53.986 52.037 0.073 0.000 0.623 192 A CB -1.241 17.780 19.000 0.036 0.000 0.818 192 A HN 0.446 nan 8.150 nan 0.000 0.443 193 N N 0.114 118.800 118.700 -0.023 0.000 2.104 193 N HA -0.179 4.561 4.740 0.000 0.000 0.190 193 N C 1.779 177.216 175.510 -0.121 0.000 1.024 193 N CA 1.874 54.872 53.050 -0.087 0.000 0.853 193 N CB -0.299 38.133 38.487 -0.092 0.000 1.008 193 N HN 0.371 nan 8.380 nan 0.000 0.424 194 L N 1.510 122.681 121.223 -0.086 0.000 2.083 194 L HA 0.119 4.460 4.340 0.000 0.000 0.209 194 L C 1.285 178.119 176.870 -0.059 0.000 1.083 194 L CA 1.078 55.873 54.840 -0.076 0.000 0.752 194 L CB -1.047 40.980 42.059 -0.053 0.000 0.899 194 L HN 0.185 nan 8.230 nan 0.000 0.433 198 L N 2.066 123.206 121.223 -0.138 0.000 2.592 198 L HA 0.571 4.911 4.340 0.000 0.000 0.227 198 L C 1.961 178.778 176.870 -0.088 0.000 1.127 198 L CA 1.534 56.318 54.840 -0.093 0.000 0.884 198 L CB -0.303 41.714 42.059 -0.071 0.000 1.065 198 L HN 0.645 nan 8.230 nan 0.000 0.457 199 G N -0.321 108.406 108.800 -0.122 0.000 2.143 199 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 199 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 199 G C 0.399 175.252 174.900 -0.079 0.000 0.991 199 G CA -0.124 44.923 45.100 -0.087 0.000 0.689 199 G HN 0.144 nan 8.290 nan 0.000 0.522 200 I N 0.553 121.084 120.570 -0.066 0.000 2.581 200 I HA 0.116 4.287 4.170 0.000 0.000 0.285 200 I C 1.374 177.489 176.117 -0.003 0.000 1.129 200 I CA 0.763 62.031 61.300 -0.053 0.000 1.397 200 I CB 0.698 38.711 38.000 0.022 0.000 1.399 200 I HN 0.212 nan 8.210 nan 0.000 0.537 201 K N 4.306 124.582 120.400 -0.208 0.000 2.335 201 K HA 0.228 4.548 4.320 0.000 0.000 0.195 201 K C 0.136 176.533 176.600 -0.338 0.000 1.058 201 K CA 0.398 56.469 56.287 -0.361 0.000 0.988 201 K CB 1.001 33.091 32.500 -0.684 0.000 0.880 201 K HN 0.448 nan 8.250 nan 0.000 0.513 202 V N 1.211 120.952 119.914 -0.288 0.000 2.924 202 V HA 0.410 4.530 4.120 0.000 0.000 0.300 202 V C -2.050 173.912 176.094 -0.221 0.000 1.227 202 V CA -0.822 61.369 62.300 -0.182 0.000 0.954 202 V CB 1.831 33.592 31.823 -0.103 0.000 1.055 202 V HN 0.015 nan 8.190 nan 0.000 0.429 203 I N 6.163 126.661 120.570 -0.119 0.000 2.436 203 I HA 0.565 4.735 4.170 0.000 0.000 0.289 203 I C -0.502 175.633 176.117 0.029 0.000 1.010 203 I CA -0.479 60.777 61.300 -0.073 0.000 1.098 203 I CB 1.785 39.769 38.000 -0.027 0.000 1.266 203 I HN 0.699 nan 8.210 nan 0.000 0.434 204 H N 4.334 123.393 119.070 -0.018 0.000 2.529 204 H HA 0.476 5.032 4.556 0.000 0.000 0.348 204 H C -0.863 174.527 175.328 0.104 0.000 1.152 204 H CA -1.083 54.974 56.048 0.015 0.000 1.202 204 H CB 2.803 32.637 29.762 0.121 0.000 1.562 204 H HN 0.203 nan 8.280 nan 0.000 0.515 205 V N 2.630 122.722 119.914 0.297 0.000 2.288 205 V HA 0.299 4.419 4.120 0.000 0.000 0.266 205 V C -0.065 176.333 176.094 0.506 0.000 1.048 205 V CA -0.445 62.002 62.300 0.246 0.000 0.842 205 V CB 0.394 32.224 31.823 0.013 0.000 1.064 205 V HN 0.779 nan 8.190 nan 0.000 0.472 206 A N 4.733 127.858 122.820 0.509 0.000 2.249 206 A HA 0.729 5.049 4.320 0.000 0.000 0.314 206 A C -0.135 177.813 177.584 0.607 0.000 1.290 206 A CA -0.422 52.010 52.037 0.658 0.000 0.893 206 A CB 0.563 20.028 19.000 0.775 0.000 1.165 206 A HN 0.789 nan 8.150 nan 0.000 0.530 207 E N 2.053 122.570 120.200 0.529 0.000 2.293 207 E HA 0.538 4.888 4.350 0.000 0.000 0.270 207 E C -1.278 175.415 176.600 0.155 0.000 0.879 207 E CA -0.472 56.160 56.400 0.388 0.000 0.756 207 E CB 1.532 31.543 29.700 0.519 0.000 1.208 207 E HN 0.646 nan 8.360 nan 0.000 0.428 208 Q N 2.800 122.579 119.800 -0.035 0.000 2.350 208 Q HA 0.187 4.527 4.340 0.000 0.000 0.255 208 Q C -1.894 174.043 176.000 -0.106 0.000 0.951 208 Q CA -0.639 55.024 55.803 -0.233 0.000 0.751 208 Q CB 1.398 29.778 28.738 -0.596 0.000 1.296 208 Q HN 0.432 nan 8.270 nan 0.000 0.453 209 D N 1.251 121.634 120.400 -0.028 0.000 2.313 209 D HA 0.119 4.759 4.640 0.000 0.000 0.239 209 D C 0.154 176.428 176.300 -0.045 0.000 1.142 209 D CA 0.115 54.130 54.000 0.024 0.000 0.847 209 D CB 1.257 42.137 40.800 0.134 0.000 1.082 209 D HN 0.569 nan 8.370 nan 0.000 0.480 210 S N 2.284 117.952 115.700 -0.054 0.000 2.602 210 S HA 0.104 4.574 4.470 0.000 0.000 0.240 210 S C 0.446 175.023 174.600 -0.039 0.000 0.992 210 S CA -0.558 57.600 58.200 -0.071 0.000 0.971 210 S CB 0.034 63.171 63.200 -0.106 0.000 0.855 210 S HN 0.432 nan 8.310 nan 0.000 0.481 211 Q N 2.322 122.118 119.800 -0.007 0.000 2.271 211 Q HA 0.352 4.692 4.340 0.000 0.000 0.273 211 Q C 0.169 176.169 176.000 -0.001 0.000 1.051 211 Q CA -0.322 55.485 55.803 0.006 0.000 0.901 211 Q CB 0.947 29.707 28.738 0.037 0.000 1.174 211 Q HN 0.530 nan 8.270 nan 0.000 0.385 212 V N -0.081 119.830 119.914 -0.004 0.000 3.096 212 V HA 0.832 4.952 4.120 0.000 0.000 0.319 212 V C 0.142 176.246 176.094 0.017 0.000 1.082 212 V CA -0.612 61.686 62.300 -0.003 0.000 1.022 212 V CB 1.774 33.592 31.823 -0.009 0.000 1.103 212 V HN 0.883 nan 8.190 nan 0.000 0.455 213 T N -0.981 113.589 114.554 0.025 0.000 2.812 213 T HA 0.721 5.072 4.350 0.000 0.000 0.294 213 T C -1.400 173.366 174.700 0.111 0.000 1.159 213 T CA -0.593 61.538 62.100 0.051 0.000 1.008 213 T CB 1.851 70.728 68.868 0.015 0.000 1.289 213 T HN 1.441 nan 8.240 nan 0.000 0.514 214 Y N 1.371 121.659 120.300 -0.020 0.000 2.442 214 Y HA 0.563 5.113 4.550 0.000 0.000 0.330 214 Y C -2.827 173.064 175.900 -0.015 0.000 1.100 214 Y CA -1.836 56.252 58.100 -0.020 0.000 1.034 214 Y CB 1.962 40.410 38.460 -0.019 0.000 1.285 214 Y HN 0.727 nan 8.280 nan 0.000 0.440 215 P HA 0.290 nan 4.420 nan 0.000 0.273 215 P C -2.687 174.423 177.300 -0.316 0.000 1.250 215 P CA -1.042 61.506 63.100 -0.920 0.000 0.793 215 P CB 0.388 31.667 31.700 -0.701 0.000 1.011 216 P HA 0.092 nan 4.420 nan 0.000 0.273 216 P C -0.007 177.233 177.300 -0.101 0.000 1.258 216 P CA -0.099 62.946 63.100 -0.091 0.000 0.802 216 P CB 0.247 31.912 31.700 -0.058 0.000 1.040 217 K N 0.314 120.664 120.400 -0.084 0.000 2.202 217 K HA 0.285 4.606 4.320 0.000 0.000 0.264 217 K C -0.454 176.101 176.600 -0.075 0.000 1.010 217 K CA -0.086 56.150 56.287 -0.085 0.000 0.940 217 K CB 0.167 32.609 32.500 -0.096 0.000 0.983 217 K HN 0.301 nan 8.250 nan 0.000 0.475 218 S N 3.179 118.839 115.700 -0.066 0.000 2.578 218 S HA 0.451 4.921 4.470 0.000 0.000 0.301 218 S C -2.572 172.003 174.600 -0.041 0.000 1.091 218 S CA -1.385 56.784 58.200 -0.052 0.000 1.032 218 S CB 1.808 64.980 63.200 -0.047 0.000 1.064 218 S HN 0.559 nan 8.310 nan 0.000 0.508 219 P HA 0.271 nan 4.420 nan 0.000 0.269 219 P C 0.599 177.892 177.300 -0.011 0.000 1.215 219 P CA 0.658 63.747 63.100 -0.019 0.000 0.780 219 P CB 0.358 32.050 31.700 -0.013 0.000 0.898 220 G N 0.443 109.242 108.800 -0.001 0.000 2.137 220 G HA2 -0.189 3.771 3.960 0.000 0.000 0.237 220 G HA3 -0.189 3.771 3.960 0.000 0.000 0.237 220 G C -0.242 174.671 174.900 0.021 0.000 1.002 220 G CA 0.285 45.391 45.100 0.010 0.000 0.702 220 G HN 0.738 nan 8.290 nan 0.000 0.515 221 E N -1.335 118.875 120.200 0.017 0.000 2.366 221 E HA 0.660 5.010 4.350 0.000 0.000 0.278 221 E C -1.460 175.169 176.600 0.048 0.000 0.923 221 E CA -1.419 55.004 56.400 0.039 0.000 0.761 221 E CB 1.455 31.162 29.700 0.011 0.000 1.231 221 E HN 0.288 nan 8.360 nan 0.000 0.443 222 F N 2.927 122.851 119.950 -0.042 0.000 2.385 222 F HA 0.384 4.911 4.527 0.000 0.000 0.360 222 F C -1.069 174.687 175.800 -0.073 0.000 1.122 222 F CA -0.493 57.471 58.000 -0.060 0.000 1.090 222 F CB 1.182 40.141 39.000 -0.069 0.000 1.150 222 F HN 0.324 nan 8.300 nan 0.000 0.472 223 V N 5.787 125.598 119.914 -0.172 0.000 2.435 223 V HA 0.496 4.616 4.120 0.000 0.000 0.290 223 V C -0.525 175.508 176.094 -0.101 0.000 1.030 223 V CA -0.675 61.575 62.300 -0.083 0.000 0.881 223 V CB 1.557 33.316 31.823 -0.107 0.000 0.983 223 V HN 0.788 nan 8.190 nan 0.000 0.445 224 N N 1.201 119.894 118.700 -0.012 0.000 2.591 224 N HA 0.287 5.027 4.740 0.000 0.000 0.263 224 N C 0.666 176.195 175.510 0.033 0.000 1.308 224 N CA 0.127 53.157 53.050 -0.033 0.000 0.837 224 N CB 2.186 40.595 38.487 -0.131 0.000 1.548 224 N HN 0.615 nan 8.380 nan 0.000 0.493 225 T N -1.994 112.643 114.554 0.138 0.000 3.072 225 T HA 0.105 4.455 4.350 0.000 0.000 0.266 225 T C 0.628 175.546 174.700 0.364 0.000 1.127 225 T CA 0.596 62.845 62.100 0.248 0.000 1.107 225 T CB -0.329 68.724 68.868 0.308 0.000 0.910 225 T HN 0.518 nan 8.240 nan 0.000 0.513 226 W N -0.468 120.899 121.300 0.112 0.000 3.307 226 W HA 0.688 5.348 4.660 0.000 0.000 0.376 226 W C -0.412 176.161 176.519 0.090 0.000 1.113 226 W CA -1.487 55.911 57.345 0.087 0.000 1.087 226 W CB 0.811 30.322 29.460 0.085 0.000 1.511 226 W HN -0.121 nan 8.180 nan 0.000 0.604 227 S N 1.211 117.069 115.700 0.263 0.000 2.737 227 S HA 0.223 4.693 4.470 0.000 0.000 0.315 227 S C 1.176 175.584 174.600 -0.320 0.000 1.236 227 S CA 0.839 59.049 58.200 0.016 0.000 1.093 227 S CB 0.349 63.635 63.200 0.144 0.000 0.832 227 S HN 0.725 nan 8.310 nan 0.000 0.507 228 A N 6.087 128.770 122.820 -0.228 0.000 1.902 228 A HA -0.109 4.212 4.320 0.000 0.000 0.217 228 A C 2.215 179.483 177.584 -0.527 0.000 1.181 228 A CA 1.453 53.294 52.037 -0.327 0.000 0.623 228 A CB -0.636 18.314 19.000 -0.084 0.000 0.818 228 A HN 0.876 nan 8.150 nan 0.000 0.443 229 N N 0.034 118.547 118.700 -0.311 0.000 2.223 229 N HA -0.122 4.619 4.740 0.000 0.000 0.185 229 N C 1.857 177.240 175.510 -0.212 0.000 1.016 229 N CA 1.335 54.229 53.050 -0.259 0.000 0.863 229 N CB -0.532 37.877 38.487 -0.130 0.000 0.983 229 N HN 0.491 nan 8.380 nan 0.000 0.429 230 G N 1.452 110.164 108.800 -0.147 0.000 2.421 230 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 230 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 230 G C 1.597 176.455 174.900 -0.071 0.000 1.171 230 G CA 0.500 45.610 45.100 0.017 0.000 0.775 230 G HN 0.255 nan 8.290 nan 0.000 0.543 231 L N 0.838 121.796 121.223 -0.441 0.000 2.046 231 L HA 0.070 4.411 4.340 0.000 0.000 0.208 231 L C 2.716 179.465 176.870 -0.202 0.000 1.077 231 L CA 1.303 55.961 54.840 -0.304 0.000 0.747 231 L CB -0.440 41.327 42.059 -0.486 0.000 0.896 231 L HN 0.287 nan 8.230 nan 0.000 0.432 232 I N -1.192 119.125 120.570 -0.423 0.000 2.127 232 I HA -0.327 3.843 4.170 0.000 0.000 0.241 232 I C 2.421 178.448 176.117 -0.150 0.000 1.075 232 I CA 1.452 62.542 61.300 -0.350 0.000 1.334 232 I CB -0.461 37.230 38.000 -0.514 0.000 1.040 232 I HN 0.308 nan 8.210 nan 0.000 0.405 233 L N 0.929 122.071 121.223 -0.135 0.000 2.012 233 L HA -0.254 4.086 4.340 0.000 0.000 0.210 233 L C 2.427 179.269 176.870 -0.047 0.000 1.073 233 L CA 1.969 56.764 54.840 -0.075 0.000 0.748 233 L CB -0.521 41.505 42.059 -0.055 0.000 0.891 233 L HN 0.183 nan 8.230 nan 0.000 0.431 234 E N -1.010 119.176 120.200 -0.024 0.000 2.085 234 E HA -0.192 4.158 4.350 0.000 0.000 0.194 234 E C 2.019 178.631 176.600 0.020 0.000 0.994 234 E CA 1.073 57.473 56.400 0.000 0.000 0.801 234 E CB -0.532 29.184 29.700 0.027 0.000 0.743 234 E HN 0.661 nan 8.360 nan 0.000 0.453 235 G N 0.259 109.075 108.800 0.026 0.000 2.509 235 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 235 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 235 G C 1.386 176.253 174.900 -0.054 0.000 1.124 235 G CA 0.210 45.336 45.100 0.043 0.000 0.776 235 G HN 0.059 nan 8.290 nan 0.000 0.547 236 L N -0.015 121.145 121.223 -0.104 0.000 2.209 236 L HA 0.213 4.554 4.340 0.000 0.000 0.207 236 L C 1.787 178.535 176.870 -0.203 0.000 1.094 236 L CA 0.644 55.341 54.840 -0.238 0.000 0.790 236 L CB -0.267 41.693 42.059 -0.166 0.000 0.932 236 L HN 0.268 nan 8.230 nan 0.000 0.447 237 Q N 1.071 120.816 119.800 -0.091 0.000 2.417 237 Q HA 0.171 4.511 4.340 0.000 0.000 0.241 237 Q C -2.085 173.911 176.000 -0.007 0.000 1.008 237 Q CA -1.893 53.888 55.803 -0.036 0.000 0.901 237 Q CB 0.035 28.782 28.738 0.015 0.000 1.259 237 Q HN 0.056 nan 8.270 nan 0.000 0.489 238 P HA 0.001 nan 4.420 nan 0.000 0.271 238 P C -1.107 176.257 177.300 0.107 0.000 1.216 238 P CA -0.036 63.120 63.100 0.094 0.000 0.776 238 P CB 0.564 32.376 31.700 0.186 0.000 0.881 239 A N 2.823 125.673 122.820 0.050 0.000 2.566 239 A HA -0.029 4.291 4.320 0.000 0.000 0.245 239 A C 0.499 178.010 177.584 -0.122 0.000 1.056 239 A CA 0.365 52.397 52.037 -0.009 0.000 0.757 239 A CB -0.657 18.326 19.000 -0.028 0.000 0.979 239 A HN 0.638 nan 8.150 nan 0.000 0.508 240 E N 2.137 122.243 120.200 -0.156 0.000 2.158 240 E HA 0.634 4.984 4.350 0.000 0.000 0.271 240 E C -1.248 175.175 176.600 -0.295 0.000 0.911 240 E CA -0.438 55.719 56.400 -0.406 0.000 0.767 240 E CB 0.762 30.324 29.700 -0.231 0.000 1.120 240 E HN 0.611 nan 8.360 nan 0.000 0.405 241 I N 2.779 123.100 120.570 -0.415 0.000 2.569 241 I HA 0.339 4.509 4.170 0.000 0.000 0.290 241 I C 0.245 176.294 176.117 -0.114 0.000 1.088 241 I CA -1.119 60.062 61.300 -0.199 0.000 1.047 241 I CB 2.233 40.061 38.000 -0.287 0.000 1.237 241 I HN 0.600 nan 8.210 nan 0.000 0.421 242 G N 4.969 113.780 108.800 0.019 0.000 2.360 242 G HA2 0.081 4.041 3.960 0.000 0.000 0.279 242 G HA3 0.081 4.041 3.960 0.000 0.000 0.279 242 G C -0.810 174.193 174.900 0.172 0.000 1.189 242 G CA -0.240 44.892 45.100 0.054 0.000 0.941 242 G HN 0.669 nan 8.290 nan 0.000 0.445 243 W N 3.709 124.945 121.300 -0.106 0.000 2.419 243 W HA 0.392 5.052 4.660 0.000 0.000 0.312 243 W C 0.638 177.138 176.519 -0.032 0.000 1.323 243 W CA -0.956 56.344 57.345 -0.074 0.000 1.293 243 W CB 1.062 30.504 29.460 -0.030 0.000 1.324 243 W HN 0.620 nan 8.180 nan 0.000 0.512 244 G N 2.123 110.729 108.800 -0.323 0.000 2.467 244 G HA2 0.124 4.084 3.960 0.000 0.000 0.257 244 G HA3 0.124 4.084 3.960 0.000 0.000 0.257 244 G C 1.011 175.728 174.900 -0.305 0.000 1.227 244 G CA -0.132 44.832 45.100 -0.227 0.000 0.835 244 G HN 0.560 nan 8.290 nan 0.000 0.556 245 T N -1.281 113.195 114.554 -0.131 0.000 3.007 245 T HA -0.181 4.169 4.350 0.000 0.000 0.270 245 T C 1.801 176.477 174.700 -0.040 0.000 1.107 245 T CA 1.662 63.722 62.100 -0.066 0.000 1.118 245 T CB -0.328 68.545 68.868 0.009 0.000 0.889 245 T HN 0.784 nan 8.240 nan 0.000 0.506 246 H N 0.853 119.861 119.070 -0.102 0.000 2.482 246 H HA 0.148 4.704 4.556 0.000 0.000 0.286 246 H C 0.228 175.509 175.328 -0.079 0.000 1.017 246 H CA 0.206 56.229 56.048 -0.042 0.000 1.322 246 H CB -0.408 29.364 29.762 0.018 0.000 1.426 246 H HN 0.252 nan 8.280 nan 0.000 0.546 247 E N 1.314 120.872 120.200 -1.069 0.000 2.652 247 E HA 0.079 4.429 4.350 0.000 0.000 0.255 247 E C 0.349 176.777 176.600 -0.286 0.000 0.952 247 E CA 0.732 56.622 56.400 -0.849 0.000 0.947 247 E CB 0.688 29.596 29.700 -1.320 0.000 0.912 247 E HN 0.603 nan 8.360 nan 0.000 0.489 248 A N 4.985 127.728 122.820 -0.128 0.000 2.508 248 A HA 0.081 4.401 4.320 0.000 0.000 0.257 248 A C 0.055 177.469 177.584 -0.284 0.000 1.226 248 A CA -0.073 51.869 52.037 -0.159 0.000 0.947 248 A CB 0.311 19.177 19.000 -0.223 0.000 1.079 248 A HN 0.502 nan 8.150 nan 0.000 0.531 249 H N -1.674 117.506 119.070 0.183 0.000 2.637 249 H HA 0.249 4.805 4.556 0.000 0.000 0.363 249 H C -1.574 174.085 175.328 0.552 0.000 1.131 249 H CA -0.550 55.645 56.048 0.244 0.000 1.183 249 H CB 1.438 31.266 29.762 0.109 0.000 1.637 249 H HN 0.503 nan 8.280 nan 0.000 0.531 250 W N 4.701 126.223 121.300 0.369 0.000 2.361 250 W HA 0.281 4.941 4.660 0.000 0.000 0.314 250 W C -2.736 173.942 176.519 0.264 0.000 1.041 250 W CA -1.789 55.724 57.345 0.280 0.000 1.241 250 W CB 1.279 30.822 29.460 0.138 0.000 1.279 250 W HN 0.436 nan 8.180 nan 0.000 0.436 251 P HA -0.135 nan 4.420 nan 0.000 0.262 251 P C 1.203 178.390 177.300 -0.189 0.000 1.182 251 P CA 0.659 63.663 63.100 -0.160 0.000 0.761 251 P CB 0.409 31.918 31.700 -0.319 0.000 0.795 252 H N 2.220 121.318 119.070 0.047 0.000 2.387 252 H HA -0.150 4.406 4.556 0.000 0.000 0.299 252 H C 0.280 175.653 175.328 0.075 0.000 1.099 252 H CA 1.843 57.953 56.048 0.103 0.000 1.315 252 H CB -0.701 29.125 29.762 0.105 0.000 1.380 252 H HN 0.397 nan 8.280 nan 0.000 0.513 253 D N 0.813 120.831 120.400 -0.637 0.000 2.460 253 D HA 0.450 5.090 4.640 0.000 0.000 0.229 253 D C 0.318 176.525 176.300 -0.155 0.000 1.170 253 D CA -0.151 53.662 54.000 -0.312 0.000 0.827 253 D CB -0.065 40.514 40.800 -0.369 0.000 0.973 253 D HN 0.553 nan 8.370 nan 0.000 0.496 254 A N 0.522 123.205 122.820 -0.228 0.000 2.294 254 A HA 0.745 5.065 4.320 0.000 0.000 0.330 254 A C -0.942 176.711 177.584 0.116 0.000 1.133 254 A CA -0.797 51.047 52.037 -0.322 0.000 0.836 254 A CB 0.897 19.251 19.000 -1.077 0.000 1.190 254 A HN 0.359 nan 8.150 nan 0.000 0.492 255 Y N -2.077 118.181 120.300 -0.070 0.000 2.641 255 Y HA 0.742 5.293 4.550 0.000 0.000 0.333 255 Y C -0.546 175.388 175.900 0.056 0.000 1.174 255 Y CA -1.015 57.141 58.100 0.093 0.000 1.057 255 Y CB 0.523 38.968 38.460 -0.024 0.000 1.322 255 Y HN 0.512 nan 8.280 nan 0.000 0.457 256 S N 0.483 116.257 115.700 0.124 0.000 2.638 256 S HA 0.470 4.940 4.470 0.000 0.000 0.302 256 S C -1.650 172.924 174.600 -0.044 0.000 1.096 256 S CA -0.834 57.379 58.200 0.021 0.000 0.953 256 S CB 0.954 64.214 63.200 0.099 0.000 1.107 256 S HN 0.705 nan 8.310 nan 0.000 0.503 257 H N 1.469 120.587 119.070 0.080 0.000 2.597 257 H HA 0.316 4.873 4.556 0.000 0.000 0.303 257 H C 0.834 176.180 175.328 0.031 0.000 1.057 257 H CA -0.342 55.728 56.048 0.038 0.000 1.261 257 H CB 1.263 31.006 29.762 -0.032 0.000 1.397 257 H HN 0.513 nan 8.280 nan 0.000 0.461 258 S N 2.857 118.647 115.700 0.150 0.000 2.392 258 S HA -0.200 4.271 4.470 0.000 0.000 0.232 258 S C 1.421 176.074 174.600 0.088 0.000 1.041 258 S CA 1.739 59.995 58.200 0.092 0.000 1.026 258 S CB 0.163 63.405 63.200 0.071 0.000 0.845 258 S HN 0.631 nan 8.310 nan 0.000 0.465 259 N N 0.209 118.971 118.700 0.103 0.000 2.368 259 N HA 0.225 4.965 4.740 0.000 0.000 0.178 259 N C 0.989 176.562 175.510 0.104 0.000 1.076 259 N CA 0.473 53.578 53.050 0.091 0.000 0.889 259 N CB -0.109 38.424 38.487 0.078 0.000 1.040 259 N HN 0.333 nan 8.380 nan 0.000 0.463 260 G N 1.536 110.378 108.800 0.070 0.000 2.479 260 G HA2 0.122 4.082 3.960 0.000 0.000 0.275 260 G HA3 0.122 4.082 3.960 0.000 0.000 0.275 260 G C -2.230 172.519 174.900 -0.251 0.000 1.421 260 G CA -0.613 44.437 45.100 -0.084 0.000 1.059 260 G HN 0.000 nan 8.290 nan 0.000 0.535 261 P HA 0.049 nan 4.420 nan 0.000 0.267 261 P C 0.319 177.555 177.300 -0.107 0.000 1.209 261 P CA 0.134 62.975 63.100 -0.431 0.000 0.763 261 P CB 1.066 32.462 31.700 -0.506 0.000 0.816 262 Q N 2.681 122.460 119.800 -0.036 0.000 2.167 262 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 262 Q C 1.741 177.764 176.000 0.038 0.000 0.970 262 Q CA 1.815 57.630 55.803 0.020 0.000 0.855 262 Q CB -1.002 27.757 28.738 0.035 0.000 0.911 262 Q HN 0.570 nan 8.270 nan 0.000 0.438 263 C N -0.220 119.093 119.300 0.022 0.000 2.495 263 C HA 0.601 5.061 4.460 0.000 0.000 0.275 263 C C 1.373 176.384 174.990 0.035 0.000 1.392 263 C CA -0.556 58.488 59.018 0.044 0.000 1.766 263 C CB -0.962 26.794 27.740 0.025 0.000 1.933 263 C HN 0.500 nan 8.230 nan 0.000 0.519 264 A N 0.838 123.642 122.820 -0.025 0.000 2.304 264 A HA 0.742 5.062 4.320 0.000 0.000 0.301 264 A C -0.530 176.939 177.584 -0.192 0.000 1.132 264 A CA -0.495 51.460 52.037 -0.138 0.000 0.819 264 A CB 0.392 19.274 19.000 -0.196 0.000 1.094 264 A HN 0.728 nan 8.150 nan 0.000 0.492 265 I N 0.404 120.704 120.570 -0.449 0.000 2.730 265 I HA 0.718 4.888 4.170 0.000 0.000 0.298 265 I C -1.709 173.895 176.117 -0.855 0.000 1.089 265 I CA -0.816 60.156 61.300 -0.546 0.000 1.041 265 I CB 1.741 39.269 38.000 -0.788 0.000 1.235 265 I HN 0.702 nan 8.210 nan 0.000 0.423 266 Y N 5.481 125.336 120.300 -0.742 0.000 2.598 266 Y HA 0.666 5.216 4.550 0.000 0.000 0.340 266 Y C -0.888 174.577 175.900 -0.725 0.000 1.038 266 Y CA -0.852 56.778 58.100 -0.783 0.000 1.100 266 Y CB 1.708 39.509 38.460 -1.099 0.000 1.281 266 Y HN 0.332 nan 8.280 nan 0.000 0.488 267 L N 0.080 121.177 121.223 -0.210 0.000 2.362 267 L HA 0.467 4.807 4.340 0.000 0.000 0.271 267 L C 0.886 177.869 176.870 0.188 0.000 1.002 267 L CA -0.029 54.780 54.840 -0.053 0.000 0.818 267 L CB 2.176 44.181 42.059 -0.090 0.000 1.298 267 L HN 0.754 nan 8.230 nan 0.000 0.420 268 S N 1.240 117.060 115.700 0.200 0.000 2.354 268 S HA -0.028 4.442 4.470 0.000 0.000 0.219 268 S C 0.664 175.306 174.600 0.071 0.000 1.035 268 S CA 0.885 59.172 58.200 0.144 0.000 1.037 268 S CB -0.297 62.927 63.200 0.041 0.000 0.956 268 S HN 0.531 nan 8.310 nan 0.000 0.428 269 R N 2.089 122.615 120.500 0.044 0.000 2.678 269 R HA 0.074 4.414 4.340 0.000 0.000 0.264 269 R C -2.672 173.635 176.300 0.013 0.000 0.995 269 R CA -0.804 55.319 56.100 0.038 0.000 1.098 269 R CB -0.640 29.699 30.300 0.066 0.000 0.949 269 R HN 0.212 nan 8.270 nan 0.000 0.422 270 P HA -0.052 nan 4.420 nan 0.000 0.271 270 P C 0.491 177.799 177.300 0.015 0.000 1.218 270 P CA 0.030 63.056 63.100 -0.123 0.000 0.780 270 P CB 0.910 32.344 31.700 -0.443 0.000 0.901 271 S N 2.237 117.957 115.700 0.033 0.000 2.387 271 S HA -0.244 4.226 4.470 0.000 0.000 0.230 271 S C 1.789 176.519 174.600 0.216 0.000 1.035 271 S CA 1.343 59.609 58.200 0.109 0.000 1.014 271 S CB -1.439 61.826 63.200 0.108 0.000 0.836 271 S HN 0.477 nan 8.310 nan 0.000 0.466 272 A N 0.988 123.945 122.820 0.229 0.000 2.216 272 A HA 0.393 4.714 4.320 0.000 0.000 0.214 272 A C 1.946 179.859 177.584 0.549 0.000 1.160 272 A CA 0.916 53.186 52.037 0.389 0.000 0.725 272 A CB -0.980 18.197 19.000 0.296 0.000 0.784 272 A HN 0.707 nan 8.150 nan 0.000 0.472 273 G N -1.210 107.818 108.800 0.380 0.000 3.277 273 G HA2 0.437 4.397 3.960 0.000 0.000 0.243 273 G HA3 0.437 4.397 3.960 0.000 0.000 0.243 273 G C 0.157 175.174 174.900 0.194 0.000 1.107 273 G CA 0.418 45.716 45.100 0.330 0.000 0.771 273 G HN 0.222 nan 8.290 nan 0.000 0.544 277 R N 1.821 122.238 120.500 -0.138 0.000 2.216 277 R HA 0.786 5.126 4.340 0.000 0.000 0.332 277 R C 0.051 176.492 176.300 0.236 0.000 1.056 277 R CA 0.140 56.237 56.100 -0.005 0.000 0.901 277 R CB 1.453 31.850 30.300 0.161 0.000 1.039 277 R HN 0.949 nan 8.270 nan 0.000 0.456 278 S N 2.156 117.763 115.700 -0.156 0.000 2.911 278 S HA 0.618 5.089 4.470 0.000 0.000 0.319 278 S C -1.942 172.433 174.600 -0.376 0.000 1.154 278 S CA -0.733 57.434 58.200 -0.056 0.000 0.857 278 S CB 1.068 64.275 63.200 0.011 0.000 1.279 278 S HN 0.566 nan 8.310 nan 0.000 0.593 279 W N 0.256 121.397 121.300 -0.266 0.000 3.217 279 W HA 0.613 5.273 4.660 0.000 0.000 0.323 279 W C -1.252 175.200 176.519 -0.111 0.000 1.216 279 W CA -0.137 56.989 57.345 -0.365 0.000 1.194 279 W CB 1.821 30.720 29.460 -0.934 0.000 1.397 279 W HN 0.576 nan 8.180 nan 0.000 0.537 280 T N 6.082 119.866 114.554 -1.283 0.000 2.912 280 T HA 0.338 4.688 4.350 0.000 0.000 0.299 280 T C -1.796 171.412 174.700 -2.486 0.000 1.052 280 T CA -1.734 59.365 62.100 -1.668 0.000 0.996 280 T CB 2.083 70.264 68.868 -1.145 0.000 1.070 280 T HN 0.325 nan 8.240 nan 0.000 0.465 281 P HA -0.075 nan 4.420 nan 0.000 0.214 281 P C 1.403 178.083 177.300 -1.034 0.000 1.162 281 P CA 1.534 63.638 63.100 -1.660 0.000 0.879 281 P CB -0.078 30.593 31.700 -1.714 0.000 0.786 282 T N 0.811 114.821 114.554 -0.908 0.000 2.652 282 T HA -0.079 4.272 4.350 0.000 0.000 0.267 282 T C 1.822 176.232 174.700 -0.484 0.000 1.039 282 T CA 1.147 62.905 62.100 -0.570 0.000 1.153 282 T CB -0.479 68.106 68.868 -0.473 0.000 0.863 282 T HN -0.037 nan 8.240 nan 0.000 0.428 283 L N -0.331 120.551 121.223 -0.569 0.000 2.357 283 L HA 0.328 4.668 4.340 0.000 0.000 0.211 283 L C 1.696 178.302 176.870 -0.441 0.000 1.075 283 L CA 1.271 55.853 54.840 -0.430 0.000 0.830 283 L CB -1.464 40.362 42.059 -0.388 0.000 0.996 283 L HN 0.592 nan 8.230 nan 0.000 0.467 284 G N -0.386 107.957 108.800 -0.761 0.000 2.482 284 G HA2 -0.114 3.846 3.960 0.000 0.000 0.214 284 G HA3 -0.114 3.846 3.960 0.000 0.000 0.214 284 G C 0.025 174.610 174.900 -0.526 0.000 1.271 284 G CA -0.266 44.355 45.100 -0.799 0.000 0.944 284 G HN 0.537 nan 8.290 nan 0.000 0.568 285 A N -0.070 122.682 122.820 -0.114 0.000 2.587 285 A HA 0.642 4.962 4.320 0.000 0.000 0.235 285 A C 0.087 177.769 177.584 0.164 0.000 1.044 285 A CA 1.915 53.947 52.037 -0.007 0.000 0.754 285 A CB -0.645 18.487 19.000 0.219 0.000 0.968 285 A HN 2.333 nan 8.150 nan 0.000 0.509 286 F N -0.631 119.298 119.950 -0.035 0.000 2.779 286 F HA 0.585 5.112 4.527 0.000 0.000 0.316 286 F C -0.861 175.072 175.800 0.222 0.000 1.164 286 F CA -1.189 56.815 58.000 0.006 0.000 0.924 286 F CB 0.899 39.839 39.000 -0.101 0.000 1.348 286 F HN 0.541 nan 8.300 nan 0.000 0.467 287 H N 0.428 119.404 119.070 -0.156 0.000 2.638 287 H HA 0.572 5.128 4.556 0.000 0.000 0.303 287 H C -0.043 175.152 175.328 -0.221 0.000 1.034 287 H CA -0.885 54.993 56.048 -0.283 0.000 1.225 287 H CB 1.461 31.120 29.762 -0.172 0.000 1.394 287 H HN 1.036 nan 8.280 nan 0.000 0.477 288 G N 2.229 110.877 108.800 -0.252 0.000 2.462 288 G HA2 0.358 4.318 3.960 0.000 0.000 0.319 288 G HA3 0.358 4.318 3.960 0.000 0.000 0.319 288 G C -0.734 174.111 174.900 -0.091 0.000 1.171 288 G CA -0.554 44.572 45.100 0.044 0.000 0.920 288 G HN 0.356 nan 8.290 nan 0.000 0.499 289 F N -0.140 119.856 119.950 0.076 0.000 2.443 289 F HA 0.213 4.740 4.527 0.000 0.000 0.353 289 F C 0.825 176.657 175.800 0.053 0.000 1.101 289 F CA -0.582 57.461 58.000 0.072 0.000 1.226 289 F CB 1.673 40.739 39.000 0.110 0.000 1.140 289 F HN 0.162 nan 8.300 nan 0.000 0.557 290 L N 5.757 127.097 121.223 0.194 0.000 2.727 290 L HA 0.312 4.652 4.340 0.000 0.000 0.237 290 L C -0.246 176.737 176.870 0.189 0.000 1.370 290 L CA -0.317 54.600 54.840 0.129 0.000 1.248 290 L CB -1.784 40.279 42.059 0.006 0.000 1.556 290 L HN 0.329 nan 8.230 nan 0.000 0.420 291 I N 1.290 122.003 120.570 0.238 0.000 2.752 291 I HA -0.026 4.144 4.170 0.000 0.000 0.289 291 I C 1.366 177.674 176.117 0.318 0.000 1.197 291 I CA 0.660 62.118 61.300 0.262 0.000 1.432 291 I CB 0.596 38.773 38.000 0.295 0.000 1.359 291 I HN 0.620 nan 8.210 nan 0.000 0.571 292 T N 4.734 119.405 114.554 0.195 0.000 2.813 292 T HA 0.311 4.661 4.350 0.000 0.000 0.297 292 T C -0.031 174.741 174.700 0.120 0.000 1.036 292 T CA -0.130 62.064 62.100 0.157 0.000 1.044 292 T CB 0.853 69.772 68.868 0.086 0.000 0.993 292 T HN 0.543 nan 8.240 nan 0.000 0.535 293 H N -1.215 117.916 119.070 0.102 0.000 2.948 293 H HA 0.560 5.116 4.556 0.000 0.000 0.315 293 H C 0.790 176.120 175.328 0.002 0.000 1.360 293 H CA -0.146 55.919 56.048 0.028 0.000 1.125 293 H CB 1.683 31.402 29.762 -0.073 0.000 1.844 293 H HN 0.732 nan 8.280 nan 0.000 0.529 294 A N 0.366 123.310 122.820 0.207 0.000 1.861 294 A HA -0.036 4.284 4.320 0.000 0.000 0.212 294 A C 1.432 179.034 177.584 0.030 0.000 1.199 294 A CA 1.088 53.181 52.037 0.093 0.000 0.613 294 A CB -0.409 18.632 19.000 0.069 0.000 0.846 294 A HN 0.725 nan 8.150 nan 0.000 0.446 295 E N -0.012 120.162 120.200 -0.043 0.000 2.495 295 E HA -0.049 4.301 4.350 0.000 0.000 0.204 295 E C 0.946 177.497 176.600 -0.081 0.000 1.163 295 E CA 0.562 56.894 56.400 -0.112 0.000 0.922 295 E CB -0.198 29.365 29.700 -0.228 0.000 0.918 295 E HN 0.629 nan 8.360 nan 0.000 0.537 296 T N 0.389 114.932 114.554 -0.018 0.000 2.852 296 T HA -0.046 4.304 4.350 0.000 0.000 0.256 296 T C 1.678 176.379 174.700 0.001 0.000 1.038 296 T CA 0.323 62.423 62.100 0.000 0.000 1.141 296 T CB 0.179 69.066 68.868 0.032 0.000 0.869 296 T HN 0.150 nan 8.240 nan 0.000 0.439 297 I N 2.668 123.246 120.570 0.014 0.000 2.286 297 I HA -0.083 4.087 4.170 0.000 0.000 0.245 297 I C 2.813 178.952 176.117 0.036 0.000 1.104 297 I CA 1.259 62.573 61.300 0.024 0.000 1.397 297 I CB -1.728 36.301 38.000 0.048 0.000 1.072 297 I HN 0.309 nan 8.210 nan 0.000 0.417 298 S N 1.317 117.031 115.700 0.023 0.000 2.368 298 S HA -0.113 4.357 4.470 0.000 0.000 0.225 298 S C 2.108 176.717 174.600 0.016 0.000 1.030 298 S CA 0.931 59.138 58.200 0.012 0.000 0.999 298 S CB -0.956 62.217 63.200 -0.045 0.000 0.844 298 S HN 0.414 nan 8.310 nan 0.000 0.459 299 L N 1.123 122.333 121.223 -0.023 0.000 2.056 299 L HA -0.070 4.270 4.340 0.000 0.000 0.207 299 L C 3.056 179.976 176.870 0.084 0.000 1.078 299 L CA 1.576 56.418 54.840 0.004 0.000 0.749 299 L CB -1.326 40.695 42.059 -0.062 0.000 0.901 299 L HN 0.359 nan 8.230 nan 0.000 0.433 300 T N -0.188 114.389 114.554 0.040 0.000 2.652 300 T HA -0.175 4.175 4.350 0.000 0.000 0.267 300 T C 1.694 176.418 174.700 0.039 0.000 1.039 300 T CA 1.721 63.835 62.100 0.023 0.000 1.153 300 T CB -0.295 68.578 68.868 0.009 0.000 0.863 300 T HN 0.283 nan 8.240 nan 0.000 0.428 301 N N 0.786 119.527 118.700 0.068 0.000 2.166 301 N HA -0.031 4.710 4.740 0.000 0.000 0.186 301 N C 1.457 177.037 175.510 0.117 0.000 1.019 301 N CA 0.688 53.785 53.050 0.079 0.000 0.856 301 N CB -0.660 37.883 38.487 0.092 0.000 0.993 301 N HN 0.342 nan 8.380 nan 0.000 0.426 302 F N 0.971 120.918 119.950 -0.005 0.000 2.250 302 F HA 0.017 4.544 4.527 0.000 0.000 0.301 302 F C 1.250 177.074 175.800 0.040 0.000 1.077 302 F CA 0.971 58.974 58.000 0.005 0.000 1.348 302 F CB 0.074 39.045 39.000 -0.048 0.000 1.040 302 F HN -0.037 nan 8.300 nan 0.000 0.509 303 L N -0.085 121.162 121.223 0.041 0.000 2.965 303 L HA 0.200 4.540 4.340 0.000 0.000 0.254 303 L C 0.223 177.094 176.870 0.002 0.000 1.220 303 L CA -0.210 54.635 54.840 0.009 0.000 1.023 303 L CB -0.221 41.884 42.059 0.076 0.000 1.355 303 L HN -0.175 nan 8.230 nan 0.000 0.545 304 T N 0.914 115.459 114.554 -0.016 0.000 2.922 304 T HA 0.561 4.911 4.350 0.000 0.000 0.285 304 T C -0.648 174.079 174.700 0.046 0.000 1.005 304 T CA -0.099 61.989 62.100 -0.020 0.000 1.061 304 T CB 2.254 71.116 68.868 -0.010 0.000 1.007 304 T HN -0.119 nan 8.240 nan 0.000 0.502 305 L N 2.815 124.089 121.223 0.084 0.000 2.422 305 L HA 0.711 5.051 4.340 0.000 0.000 0.264 305 L C -1.160 175.754 176.870 0.074 0.000 0.984 305 L CA -0.432 54.467 54.840 0.099 0.000 0.819 305 L CB 1.676 43.839 42.059 0.173 0.000 1.330 305 L HN 0.802 nan 8.230 nan 0.000 0.410 306 K N 0.841 121.270 120.400 0.049 0.000 2.625 306 K HA 0.315 4.635 4.320 0.000 0.000 0.284 306 K C -0.510 176.107 176.600 0.028 0.000 0.984 306 K CA -0.410 55.901 56.287 0.040 0.000 0.865 306 K CB 0.951 33.473 32.500 0.036 0.000 1.468 306 K HN 0.559 nan 8.250 nan 0.000 0.407 307 N N -0.476 118.238 118.700 0.024 0.000 2.446 307 N HA 0.032 4.772 4.740 0.000 0.000 0.179 307 N C 0.885 176.404 175.510 0.016 0.000 1.054 307 N CA 0.670 53.730 53.050 0.017 0.000 0.905 307 N CB 0.368 38.864 38.487 0.015 0.000 0.973 307 N HN 0.755 nan 8.380 nan 0.000 0.448 308 G N -0.485 108.327 108.800 0.019 0.000 4.359 308 G HA2 -0.012 3.948 3.960 0.000 0.000 0.184 308 G HA3 -0.012 3.948 3.960 0.000 0.000 0.184 308 G C 0.477 175.390 174.900 0.022 0.000 1.095 308 G CA 0.010 45.121 45.100 0.019 0.000 0.970 308 G HN 0.226 nan 8.290 nan 0.000 0.317 309 S N 0.324 116.038 115.700 0.022 0.000 2.960 309 S HA 0.336 4.806 4.470 0.000 0.000 0.256 309 S C -0.248 174.366 174.600 0.025 0.000 1.017 309 S CA -0.191 58.023 58.200 0.024 0.000 1.144 309 S CB 1.265 64.478 63.200 0.021 0.000 1.109 309 S HN 0.460 nan 8.310 nan 0.000 0.638 310 E N 2.945 123.160 120.200 0.025 0.000 2.182 310 E HA 0.334 4.684 4.350 0.000 0.000 0.258 310 E C -0.350 176.270 176.600 0.032 0.000 0.879 310 E CA -0.661 55.755 56.400 0.027 0.000 0.754 310 E CB 0.845 30.559 29.700 0.023 0.000 1.162 310 E HN 0.436 nan 8.360 nan 0.000 0.419 311 L N 3.112 124.356 121.223 0.036 0.000 2.453 311 L HA 0.216 4.556 4.340 0.000 0.000 0.272 311 L C -0.046 176.854 176.870 0.051 0.000 1.182 311 L CA -0.288 54.576 54.840 0.041 0.000 0.858 311 L CB 0.575 42.655 42.059 0.035 0.000 1.120 311 L HN 0.700 nan 8.230 nan 0.000 0.474 312 L N 3.069 124.335 121.223 0.071 0.000 2.433 312 L HA 0.291 4.632 4.340 0.000 0.000 0.200 312 L C 0.018 176.984 176.870 0.161 0.000 1.059 312 L CA 0.094 54.990 54.840 0.094 0.000 0.835 312 L CB 0.096 42.206 42.059 0.085 0.000 1.076 312 L HN 0.719 nan 8.230 nan 0.000 0.481 313 Y N 0.622 120.929 120.300 0.011 0.000 2.524 313 Y HA 0.665 5.215 4.550 0.000 0.000 0.347 313 Y C -0.913 174.996 175.900 0.015 0.000 1.005 313 Y CA -1.390 56.717 58.100 0.011 0.000 1.025 313 Y CB 1.532 39.992 38.460 -0.001 0.000 1.275 313 Y HN -0.054 nan 8.280 nan 0.000 0.460 314 R N 6.534 126.411 120.500 -1.037 0.000 3.170 314 R HA 0.299 4.639 4.340 0.000 0.000 0.257 314 R C -3.528 172.335 176.300 -0.729 0.000 1.139 314 R CA -1.362 54.225 56.100 -0.854 0.000 1.158 314 R CB 2.247 32.365 30.300 -0.303 0.000 1.269 314 R HN 0.518 nan 8.270 nan 0.000 0.459 315 P HA 0.207 nan 4.420 nan 0.000 0.278 315 P C -0.732 176.503 177.300 -0.108 0.000 1.258 315 P CA -0.265 62.688 63.100 -0.246 0.000 0.811 315 P CB 1.286 32.908 31.700 -0.130 0.000 1.063 316 T N 0.613 115.158 114.554 -0.015 0.000 2.856 316 T HA 0.356 4.707 4.350 0.000 0.000 0.292 316 T C -0.167 174.562 174.700 0.048 0.000 0.980 316 T CA -0.027 62.093 62.100 0.033 0.000 1.091 316 T CB 0.137 69.062 68.868 0.095 0.000 0.936 316 T HN 0.118 nan 8.240 nan 0.000 0.503 317 V N 5.150 125.108 119.914 0.073 0.000 2.623 317 V HA 0.637 4.757 4.120 0.000 0.000 0.304 317 V C -0.690 175.492 176.094 0.147 0.000 1.054 317 V CA -0.918 61.419 62.300 0.061 0.000 0.882 317 V CB 1.578 33.418 31.823 0.028 0.000 1.002 317 V HN 1.159 nan 8.190 nan 0.000 0.424 318 H N 1.703 120.877 119.070 0.173 0.000 2.932 318 H HA 0.549 5.105 4.556 0.000 0.000 0.307 318 H C -1.921 173.544 175.328 0.229 0.000 1.391 318 H CA -0.882 55.259 56.048 0.156 0.000 1.130 318 H CB 0.955 30.786 29.762 0.115 0.000 1.836 318 H HN 0.530 nan 8.280 nan 0.000 0.522 319 Y N 0.717 121.232 120.300 0.358 0.000 2.323 319 Y HA 0.629 5.179 4.550 0.000 0.000 0.331 319 Y C -0.604 175.511 175.900 0.358 0.000 1.092 319 Y CA -0.807 57.466 58.100 0.289 0.000 1.150 319 Y CB 1.110 39.731 38.460 0.269 0.000 1.200 319 Y HN 0.916 nan 8.280 nan 0.000 0.472 320 A N 7.491 130.531 122.820 0.366 0.000 2.709 320 A HA 0.251 4.571 4.320 0.000 0.000 0.332 320 A C -1.877 175.859 177.584 0.254 0.000 1.241 320 A CA -0.357 51.796 52.037 0.193 0.000 0.782 320 A CB -0.311 18.753 19.000 0.105 0.000 1.109 320 A HN 0.876 nan 8.150 nan 0.000 0.472 321 Y N 1.918 122.113 120.300 -0.175 0.000 2.342 321 Y HA 0.492 5.043 4.550 0.000 0.000 0.334 321 Y C 0.127 176.188 175.900 0.268 0.000 1.067 321 Y CA -0.580 57.438 58.100 -0.135 0.000 1.128 321 Y CB 1.025 39.141 38.460 -0.572 0.000 1.200 321 Y HN 0.641 nan 8.280 nan 0.000 0.464 322 N N 8.597 127.251 118.700 -0.077 0.000 2.617 322 N HA 0.307 5.047 4.740 0.000 0.000 0.263 322 N C -3.004 172.194 175.510 -0.520 0.000 1.074 322 N CA -2.025 50.946 53.050 -0.132 0.000 0.841 322 N CB 1.554 40.054 38.487 0.022 0.000 1.221 322 N HN 0.338 nan 8.380 nan 0.000 0.529 323 P HA 0.071 nan 4.420 nan 0.000 0.275 323 P C 0.284 177.493 177.300 -0.153 0.000 1.270 323 P CA -0.377 62.422 63.100 -0.500 0.000 0.791 323 P CB 0.531 32.012 31.700 -0.366 0.000 1.089 324 C N -1.746 117.536 119.300 -0.031 0.000 2.676 324 C HA 0.190 4.650 4.460 0.000 0.000 0.416 324 C C -0.643 174.309 174.990 -0.065 0.000 1.299 324 C CA -1.332 57.670 59.018 -0.026 0.000 2.048 324 C CB -0.532 27.220 27.740 0.020 0.000 2.713 324 C HN 0.450 nan 8.230 nan 0.000 0.624 325 P HA -0.209 nan 4.420 nan 0.000 0.218 325 P C 0.950 178.189 177.300 -0.101 0.000 1.152 325 P CA 2.055 65.109 63.100 -0.076 0.000 0.857 325 P CB 0.070 31.728 31.700 -0.070 0.000 0.787 326 D N -0.355 119.983 120.400 -0.103 0.000 2.144 326 D HA -0.056 4.584 4.640 0.000 0.000 0.200 326 D C 2.117 178.279 176.300 -0.229 0.000 0.978 326 D CA 1.478 55.393 54.000 -0.141 0.000 0.833 326 D CB -0.687 40.047 40.800 -0.111 0.000 0.961 326 D HN 0.143 nan 8.370 nan 0.000 0.470 327 A N 0.501 123.191 122.820 -0.217 0.000 2.066 327 A HA -0.091 4.230 4.320 0.000 0.000 0.218 327 A C 2.104 179.501 177.584 -0.311 0.000 1.157 327 A CA 0.699 52.536 52.037 -0.333 0.000 0.670 327 A CB -0.199 18.704 19.000 -0.162 0.000 0.804 327 A HN 0.100 nan 8.150 nan 0.000 0.453 328 R N -0.434 119.960 120.500 -0.177 0.000 2.062 328 R HA 0.064 4.404 4.340 0.000 0.000 0.229 328 R C 1.886 178.142 176.300 -0.074 0.000 1.128 328 R CA 1.300 57.355 56.100 -0.074 0.000 0.960 328 R CB -0.465 29.833 30.300 -0.004 0.000 0.855 328 R HN 0.458 nan 8.270 nan 0.000 0.432 329 L N 0.279 121.421 121.223 -0.135 0.000 2.083 329 L HA -0.158 4.182 4.340 0.000 0.000 0.209 329 L C 2.352 179.147 176.870 -0.126 0.000 1.083 329 L CA 1.071 55.836 54.840 -0.125 0.000 0.752 329 L CB -0.376 41.589 42.059 -0.158 0.000 0.899 329 L HN 0.158 nan 8.230 nan 0.000 0.433 330 S N 0.227 115.719 115.700 -0.347 0.000 2.348 330 S HA -0.137 4.333 4.470 0.000 0.000 0.221 330 S C 1.979 176.354 174.600 -0.375 0.000 1.033 330 S CA 1.293 59.125 58.200 -0.614 0.000 1.010 330 S CB -0.255 61.995 63.200 -1.583 0.000 0.891 330 S HN 0.270 nan 8.310 nan 0.000 0.442 331 I N 0.564 120.965 120.570 -0.282 0.000 2.208 331 I HA -0.213 3.958 4.170 0.000 0.000 0.245 331 I C 2.136 178.264 176.117 0.019 0.000 1.097 331 I CA 1.321 62.617 61.300 -0.008 0.000 1.363 331 I CB -0.353 37.569 38.000 -0.129 0.000 1.051 331 I HN 0.226 nan 8.210 nan 0.000 0.413 332 F N 1.770 121.661 119.950 -0.098 0.000 2.095 332 F HA -0.305 4.223 4.527 0.000 0.000 0.298 332 F C 2.564 178.295 175.800 -0.115 0.000 1.104 332 F CA 2.269 60.221 58.000 -0.081 0.000 1.232 332 F CB -0.280 38.682 39.000 -0.062 0.000 0.987 332 F HN 0.081 nan 8.300 nan 0.000 0.475 333 E N 0.278 120.543 120.200 0.108 0.000 2.150 333 E HA -0.205 4.145 4.350 0.000 0.000 0.193 333 E C 2.399 178.943 176.600 -0.092 0.000 0.985 333 E CA 0.960 57.365 56.400 0.009 0.000 0.814 333 E CB -0.315 29.413 29.700 0.047 0.000 0.752 333 E HN 0.590 nan 8.360 nan 0.000 0.466 334 L N 0.859 122.051 121.223 -0.053 0.000 1.994 334 L HA -0.217 4.123 4.340 0.000 0.000 0.208 334 L C 2.204 178.897 176.870 -0.296 0.000 1.071 334 L CA 1.787 56.608 54.840 -0.030 0.000 0.745 334 L CB -0.262 41.891 42.059 0.156 0.000 0.892 334 L HN 0.138 nan 8.230 nan 0.000 0.431 335 K N -0.688 119.389 120.400 -0.539 0.000 2.057 335 K HA -0.185 4.135 4.320 0.000 0.000 0.207 335 K C 2.201 178.405 176.600 -0.660 0.000 1.049 335 K CA 1.550 57.257 56.287 -0.968 0.000 0.931 335 K CB -0.276 31.711 32.500 -0.856 0.000 0.714 335 K HN 0.243 nan 8.250 nan 0.000 0.440 336 S N 1.412 116.800 115.700 -0.521 0.000 2.400 336 S HA -0.100 4.370 4.470 0.000 0.000 0.232 336 S C 1.122 175.568 174.600 -0.257 0.000 1.025 336 S CA 1.150 59.110 58.200 -0.401 0.000 0.993 336 S CB -0.180 62.798 63.200 -0.370 0.000 0.808 336 S HN 0.241 nan 8.310 nan 0.000 0.478 337 N N 1.523 120.091 118.700 -0.220 0.000 2.346 337 N HA 0.149 4.889 4.740 0.000 0.000 0.225 337 N C -0.254 175.180 175.510 -0.125 0.000 1.144 337 N CA 0.151 53.125 53.050 -0.126 0.000 0.837 337 N CB 0.141 38.592 38.487 -0.060 0.000 1.069 337 N HN 0.314 nan 8.380 nan 0.000 0.487 338 E N -0.787 119.280 120.200 -0.222 0.000 2.360 338 E HA -0.241 4.110 4.350 0.000 0.000 0.238 338 E C -0.664 175.923 176.600 -0.022 0.000 1.186 338 E CA 0.404 56.698 56.400 -0.177 0.000 0.719 338 E CB -1.936 27.739 29.700 -0.042 0.000 1.236 338 E HN 0.552 nan 8.360 nan 0.000 0.386 339 W N -3.226 118.065 121.300 -0.016 0.000 2.589 339 W HA -0.325 4.336 4.660 0.000 0.000 0.272 339 W C 0.657 177.171 176.519 -0.008 0.000 1.060 339 W CA 0.525 57.865 57.345 -0.008 0.000 0.533 339 W CB -1.269 28.187 29.460 -0.006 0.000 2.084 339 W HN 0.066 nan 8.180 nan 0.000 1.371 340 K N 1.946 122.429 120.400 0.138 0.000 2.310 340 K HA 0.205 4.525 4.320 0.000 0.000 0.290 340 K C -1.563 175.082 176.600 0.075 0.000 1.077 340 K CA -1.608 54.733 56.287 0.090 0.000 0.922 340 K CB 0.368 32.896 32.500 0.047 0.000 1.057 340 K HN -0.198 nan 8.250 nan 0.000 0.479 341 P HA -0.038 nan 4.420 nan 0.000 0.268 341 P C -0.786 176.546 177.300 0.053 0.000 1.205 341 P CA -0.234 62.898 63.100 0.053 0.000 0.771 341 P CB 0.707 32.403 31.700 -0.007 0.000 0.858 342 Q N 1.911 121.764 119.800 0.089 0.000 2.369 342 Q HA 0.001 4.341 4.340 0.000 0.000 0.295 342 Q C 1.452 177.481 176.000 0.048 0.000 1.075 342 Q CA 0.606 56.455 55.803 0.076 0.000 0.941 342 Q CB -0.100 28.707 28.738 0.115 0.000 1.260 342 Q HN 0.337 nan 8.270 nan 0.000 0.417 343 N N 1.051 119.771 118.700 0.035 0.000 2.550 343 N HA -0.058 4.682 4.740 0.000 0.000 0.186 343 N C -0.331 175.194 175.510 0.025 0.000 1.110 343 N CA 0.738 53.803 53.050 0.024 0.000 0.912 343 N CB 0.323 38.821 38.487 0.018 0.000 0.968 343 N HN 0.253 nan 8.380 nan 0.000 0.448 344 K N 1.064 121.485 120.400 0.036 0.000 2.422 344 K HA 0.342 4.663 4.320 0.000 0.000 0.251 344 K C -1.211 175.423 176.600 0.056 0.000 0.933 344 K CA -0.494 55.813 56.287 0.034 0.000 0.798 344 K CB 1.598 34.113 32.500 0.025 0.000 1.238 344 K HN -0.127 nan 8.250 nan 0.000 0.428 345 N N 1.790 120.517 118.700 0.045 0.000 2.272 345 N HA 0.481 5.221 4.740 0.000 0.000 0.305 345 N C -1.096 174.442 175.510 0.045 0.000 1.103 345 N CA -0.567 52.521 53.050 0.062 0.000 0.791 345 N CB 2.257 40.760 38.487 0.027 0.000 1.356 345 N HN 0.486 nan 8.380 nan 0.000 0.486 346 R N 1.088 121.620 120.500 0.054 0.000 2.584 346 R HA 0.441 4.781 4.340 0.000 0.000 0.276 346 R C -1.719 174.601 176.300 0.034 0.000 1.046 346 R CA -0.734 55.384 56.100 0.031 0.000 0.906 346 R CB 1.276 31.584 30.300 0.014 0.000 1.215 346 R HN 0.432 nan 8.270 nan 0.000 0.449 347 L N 6.704 127.947 121.223 0.032 0.000 2.265 347 L HA 0.477 4.817 4.340 0.000 0.000 0.289 347 L C -0.611 176.283 176.870 0.041 0.000 1.033 347 L CA -0.405 54.461 54.840 0.043 0.000 0.814 347 L CB 1.139 43.229 42.059 0.052 0.000 1.203 347 L HN 0.619 nan 8.230 nan 0.000 0.423 348 I N 3.090 123.686 120.570 0.043 0.000 2.396 348 I HA 0.339 4.510 4.170 0.000 0.000 0.289 348 I C -0.200 175.950 176.117 0.056 0.000 1.056 348 I CA -0.202 61.120 61.300 0.038 0.000 1.365 348 I CB 1.029 39.044 38.000 0.026 0.000 1.407 348 I HN 0.763 nan 8.210 nan 0.000 0.509 349 L N 4.956 126.208 121.223 0.049 0.000 3.383 349 L HA 0.358 4.698 4.340 0.000 0.000 0.169 349 L C 1.585 178.481 176.870 0.043 0.000 1.161 349 L CA 0.749 55.622 54.840 0.055 0.000 0.847 349 L CB -0.384 41.714 42.059 0.064 0.000 1.514 349 L HN 0.573 nan 8.230 nan 0.000 0.582 350 N N 0.722 119.445 118.700 0.038 0.000 2.331 350 N HA -0.121 4.620 4.740 0.000 0.000 0.180 350 N C 1.328 176.860 175.510 0.038 0.000 1.019 350 N CA 1.227 54.296 53.050 0.031 0.000 0.881 350 N CB -0.237 38.267 38.487 0.029 0.000 0.972 350 N HN 0.588 nan 8.380 nan 0.000 0.435 351 E N 1.210 121.431 120.200 0.035 0.000 2.347 351 E HA -0.110 4.240 4.350 0.000 0.000 0.196 351 E C 1.127 177.762 176.600 0.057 0.000 1.008 351 E CA 0.010 56.435 56.400 0.042 0.000 0.852 351 E CB -0.487 29.215 29.700 0.004 0.000 0.783 351 E HN 0.511 nan 8.360 nan 0.000 0.505 352 I N 0.547 121.144 120.570 0.045 0.000 2.496 352 I HA 0.077 4.247 4.170 0.000 0.000 0.285 352 I C 1.312 177.455 176.117 0.042 0.000 1.080 352 I CA -0.457 60.869 61.300 0.043 0.000 1.404 352 I CB 0.694 38.716 38.000 0.037 0.000 1.403 352 I HN -0.000 nan 8.210 nan 0.000 0.539 353 I N 1.794 122.389 120.570 0.041 0.000 3.939 353 I HA 0.489 4.659 4.170 0.000 0.000 0.313 353 I C -0.115 176.005 176.117 0.005 0.000 1.274 353 I CA 0.159 61.474 61.300 0.025 0.000 1.301 353 I CB 0.272 38.287 38.000 0.026 0.000 1.105 353 I HN 0.624 nan 8.210 nan 0.000 0.427 354 D N -0.169 120.233 120.400 0.003 0.000 2.665 354 D HA 0.648 5.288 4.640 0.000 0.000 0.287 354 D C -0.422 175.871 176.300 -0.012 0.000 1.266 354 D CA 0.912 54.905 54.000 -0.010 0.000 0.830 354 D CB 2.060 42.848 40.800 -0.020 0.000 1.356 354 D HN 0.458 nan 8.370 nan 0.000 0.437 355 G N -1.057 107.729 108.800 -0.023 0.000 2.525 355 G HA2 0.395 4.355 3.960 0.000 0.000 0.685 355 G HA3 0.395 4.355 3.960 0.000 0.000 0.685 355 G C -0.386 174.499 174.900 -0.024 0.000 1.290 355 G CA -0.280 44.802 45.100 -0.030 0.000 0.915 355 G HN 1.549 nan 8.290 nan 0.000 0.548 356 C N -1.527 117.753 119.300 -0.033 0.000 3.332 356 C HA 0.885 5.345 4.460 0.000 0.000 0.329 356 C C -1.212 173.768 174.990 -0.016 0.000 1.434 356 C CA -0.644 58.360 59.018 -0.023 0.000 1.314 356 C CB 1.945 29.658 27.740 -0.045 0.000 1.664 356 C HN 1.149 nan 8.230 nan 0.000 0.457 357 D N 0.854 121.260 120.400 0.010 0.000 2.481 357 D HA 0.328 4.968 4.640 0.000 0.000 0.246 357 D C -0.804 175.519 176.300 0.039 0.000 1.109 357 D CA 0.212 54.237 54.000 0.040 0.000 0.845 357 D CB 1.325 42.175 40.800 0.083 0.000 1.160 357 D HN 0.660 nan 8.370 nan 0.000 0.534 358 E N 3.385 123.590 120.200 0.009 0.000 2.042 358 E HA 0.179 4.529 4.350 0.000 0.000 0.260 358 E C -0.590 176.145 176.600 0.226 0.000 0.975 358 E CA -0.774 55.648 56.400 0.038 0.000 0.799 358 E CB 1.399 30.969 29.700 -0.215 0.000 1.131 358 E HN 0.290 nan 8.360 nan 0.000 0.423 359 L N 2.691 124.082 121.223 0.280 0.000 2.295 359 L HA 0.712 5.053 4.340 0.000 0.000 0.285 359 L C -0.068 176.932 176.870 0.216 0.000 1.035 359 L CA 0.182 55.191 54.840 0.282 0.000 0.806 359 L CB 1.399 43.568 42.059 0.184 0.000 1.214 359 L HN 0.466 nan 8.230 nan 0.000 0.426 360 G N 3.268 112.135 108.800 0.111 0.000 2.488 360 G HA2 0.549 4.509 3.960 0.000 0.000 0.301 360 G HA3 0.549 4.509 3.960 0.000 0.000 0.301 360 G C -1.807 172.850 174.900 -0.404 0.000 1.339 360 G CA -0.052 44.696 45.100 -0.587 0.000 0.803 360 G HN 1.005 nan 8.290 nan 0.000 0.482 361 V N -1.982 117.542 119.914 -0.650 0.000 2.604 361 V HA 0.853 4.973 4.120 0.000 0.000 0.305 361 V C -0.816 175.125 176.094 -0.255 0.000 1.043 361 V CA -1.137 61.009 62.300 -0.256 0.000 0.888 361 V CB 1.519 33.285 31.823 -0.096 0.000 0.995 361 V HN 0.912 nan 8.190 nan 0.000 0.429 362 L N 4.902 126.159 121.223 0.058 0.000 2.280 362 L HA 0.763 5.103 4.340 0.000 0.000 0.287 362 L C -0.630 176.271 176.870 0.053 0.000 1.023 362 L CA 0.010 54.962 54.840 0.186 0.000 0.819 362 L CB 0.986 43.290 42.059 0.407 0.000 1.212 362 L HN 0.743 nan 8.230 nan 0.000 0.420 366 N N 1.622 120.287 118.700 -0.059 0.000 2.492 366 N HA 0.038 4.778 4.740 0.000 0.000 0.260 366 N C 1.835 177.386 175.510 0.068 0.000 1.215 366 N CA 0.555 53.611 53.050 0.010 0.000 0.923 366 N CB 1.030 39.526 38.487 0.016 0.000 1.092 366 N HN 0.540 nan 8.380 nan 0.000 0.448 367 Q N 3.253 123.082 119.800 0.048 0.000 2.181 367 Q HA -0.158 4.182 4.340 0.000 0.000 0.205 367 Q C 0.862 176.885 176.000 0.038 0.000 0.980 367 Q CA 0.964 56.796 55.803 0.048 0.000 0.862 367 Q CB -0.080 28.668 28.738 0.016 0.000 0.905 367 Q HN 0.516 nan 8.270 nan 0.000 0.429 368 R N 1.111 121.623 120.500 0.020 0.000 2.193 368 R HA 0.062 4.403 4.340 0.000 0.000 0.229 368 R C 1.029 177.356 176.300 0.045 0.000 1.110 368 R CA 1.122 57.184 56.100 -0.063 0.000 0.988 368 R CB -0.434 29.768 30.300 -0.163 0.000 0.871 368 R HN 0.512 nan 8.270 nan 0.000 0.458 369 G N -0.952 107.958 108.800 0.184 0.000 2.423 369 G HA2 0.067 4.028 3.960 0.000 0.000 0.684 369 G HA3 0.067 4.028 3.960 0.000 0.000 0.684 369 G C -1.012 174.079 174.900 0.319 0.000 1.309 369 G CA -0.548 44.708 45.100 0.260 0.000 0.950 369 G HN 0.367 nan 8.290 nan 0.000 0.587 370 A N -0.335 122.652 122.820 0.279 0.000 2.498 370 A HA 0.567 4.888 4.320 0.000 0.000 0.239 370 A C -0.398 177.317 177.584 0.219 0.000 1.068 370 A CA 0.680 52.825 52.037 0.179 0.000 0.766 370 A CB 0.418 19.572 19.000 0.257 0.000 1.003 370 A HN 1.973 nan 8.150 nan 0.000 0.497 371 Y N 0.800 121.111 120.300 0.018 0.000 2.391 371 Y HA 0.505 5.055 4.550 0.000 0.000 0.341 371 Y C -1.101 174.892 175.900 0.155 0.000 0.965 371 Y CA -0.955 57.109 58.100 -0.060 0.000 1.067 371 Y CB 1.559 39.886 38.460 -0.221 0.000 1.199 371 Y HN 0.789 nan 8.280 nan 0.000 0.450 372 W N 8.458 129.532 121.300 -0.377 0.000 2.538 372 W HA 0.489 5.149 4.660 0.000 0.000 0.322 372 W C -2.265 174.091 176.519 -0.272 0.000 1.028 372 W CA -1.012 56.276 57.345 -0.095 0.000 1.228 372 W CB 0.988 30.612 29.460 0.274 0.000 1.356 372 W HN 0.525 nan 8.180 nan 0.000 0.452 373 Y N 5.987 125.859 120.300 -0.714 0.000 2.361 373 Y HA 0.779 5.330 4.550 0.000 0.000 0.337 373 Y C 0.057 175.146 175.900 -1.351 0.000 0.965 373 Y CA -0.021 57.666 58.100 -0.688 0.000 1.091 373 Y CB 1.614 39.873 38.460 -0.335 0.000 1.182 373 Y HN 0.630 nan 8.280 nan 0.000 0.450 374 G N 1.752 109.580 108.800 -1.619 0.000 2.348 374 G HA2 0.354 4.314 3.960 0.000 0.000 0.296 374 G HA3 0.354 4.314 3.960 0.000 0.000 0.296 374 G C -1.794 172.645 174.900 -0.768 0.000 1.258 374 G CA -0.542 43.554 45.100 -1.673 0.000 0.868 374 G HN 0.696 nan 8.290 nan 0.000 0.488 375 S N -0.817 114.715 115.700 -0.279 0.000 2.454 375 S HA 0.698 5.168 4.470 0.000 0.000 0.306 375 S C -0.653 174.035 174.600 0.146 0.000 1.100 375 S CA -0.170 58.047 58.200 0.028 0.000 1.087 375 S CB 1.441 64.737 63.200 0.160 0.000 1.019 375 S HN 0.776 nan 8.310 nan 0.000 0.480 376 T N 5.894 120.504 114.554 0.093 0.000 2.963 376 T HA 0.417 4.767 4.350 0.000 0.000 0.343 376 T C -0.949 173.766 174.700 0.025 0.000 1.146 376 T CA -0.350 61.768 62.100 0.031 0.000 1.016 376 T CB 0.402 69.243 68.868 -0.045 0.000 1.046 376 T HN 0.566 nan 8.240 nan 0.000 0.496 377 L N 4.102 125.347 121.223 0.036 0.000 2.313 377 L HA 0.730 5.070 4.340 0.000 0.000 0.283 377 L C 0.298 177.180 176.870 0.020 0.000 1.013 377 L CA -0.268 54.594 54.840 0.038 0.000 0.816 377 L CB 1.523 43.620 42.059 0.064 0.000 1.236 377 L HN 0.581 nan 8.230 nan 0.000 0.419 378 S N 3.739 119.446 115.700 0.011 0.000 2.672 378 S HA 0.320 4.790 4.470 0.000 0.000 0.276 378 S C 1.049 175.658 174.600 0.015 0.000 1.207 378 S CA -0.504 57.697 58.200 0.002 0.000 1.002 378 S CB 1.054 64.248 63.200 -0.010 0.000 0.998 378 S HN 0.721 nan 8.310 nan 0.000 0.542 379 I N 1.275 121.852 120.570 0.013 0.000 2.361 379 I HA -0.099 4.071 4.170 0.000 0.000 0.251 379 I C 2.278 178.403 176.117 0.014 0.000 1.133 379 I CA 1.644 62.956 61.300 0.020 0.000 1.413 379 I CB -0.732 37.279 38.000 0.018 0.000 1.073 379 I HN 0.792 nan 8.210 nan 0.000 0.424 380 Q N 0.309 120.112 119.800 0.006 0.000 2.050 380 Q HA -0.255 4.086 4.340 0.000 0.000 0.202 380 Q C 2.246 178.250 176.000 0.006 0.000 0.980 380 Q CA 2.211 58.015 55.803 0.002 0.000 0.840 380 Q CB -0.402 28.333 28.738 -0.005 0.000 0.898 380 Q HN 0.674 nan 8.270 nan 0.000 0.424 381 E N -0.062 120.144 120.200 0.009 0.000 2.106 381 E HA -0.168 4.182 4.350 0.000 0.000 0.192 381 E C 1.776 178.393 176.600 0.027 0.000 0.984 381 E CA 0.968 57.376 56.400 0.014 0.000 0.806 381 E CB -0.141 29.567 29.700 0.014 0.000 0.750 381 E HN 0.359 nan 8.360 nan 0.000 0.458 382 A N 0.912 123.754 122.820 0.037 0.000 1.972 382 A HA -0.142 4.179 4.320 0.000 0.000 0.219 382 A C 2.140 179.752 177.584 0.047 0.000 1.169 382 A CA 1.369 53.439 52.037 0.056 0.000 0.635 382 A CB -0.365 18.669 19.000 0.057 0.000 0.810 382 A HN 0.177 nan 8.150 nan 0.000 0.446 383 R N -0.472 120.043 120.500 0.025 0.000 2.153 383 R HA -0.095 4.245 4.340 0.000 0.000 0.218 383 R C 2.397 178.701 176.300 0.007 0.000 1.072 383 R CA 1.314 57.420 56.100 0.009 0.000 0.990 383 R CB -0.157 30.140 30.300 -0.004 0.000 0.889 383 R HN 0.907 nan 8.270 nan 0.000 0.452 384 Q N -0.057 119.750 119.800 0.011 0.000 2.331 384 Q HA -0.001 4.340 4.340 0.000 0.000 0.203 384 Q C 1.642 177.654 176.000 0.020 0.000 0.944 384 Q CA 0.975 56.782 55.803 0.008 0.000 0.892 384 Q CB 0.080 28.819 28.738 0.002 0.000 0.983 384 Q HN 0.322 nan 8.270 nan 0.000 0.482 385 I N 0.658 121.251 120.570 0.038 0.000 2.480 385 I HA 0.132 4.302 4.170 0.000 0.000 0.251 385 I C 0.729 176.915 176.117 0.116 0.000 1.124 385 I CA 0.555 61.892 61.300 0.062 0.000 1.444 385 I CB 0.450 38.499 38.000 0.081 0.000 1.098 385 I HN 0.288 nan 8.210 nan 0.000 0.428 386 A N 0.590 123.474 122.820 0.106 0.000 2.582 386 A HA 0.556 4.876 4.320 0.000 0.000 0.297 386 A C -2.728 174.893 177.584 0.061 0.000 1.059 386 A CA -0.906 51.205 52.037 0.123 0.000 0.705 386 A CB 0.776 19.882 19.000 0.178 0.000 1.279 386 A HN -0.187 nan 8.150 nan 0.000 0.404 387 P HA 0.404 nan 4.420 nan 0.000 0.277 387 P C -0.577 176.680 177.300 -0.072 0.000 1.271 387 P CA 0.265 63.254 63.100 -0.185 0.000 0.795 387 P CB 0.060 31.513 31.700 -0.412 0.000 1.101 388 Y N -2.966 117.377 120.300 0.071 0.000 3.396 388 Y HA -0.201 4.349 4.550 0.000 0.000 0.214 388 Y C 0.275 176.193 175.900 0.031 0.000 1.203 388 Y CA 0.667 58.796 58.100 0.049 0.000 1.401 388 Y CB -2.746 35.751 38.460 0.062 0.000 1.409 388 Y HN 0.366 nan 8.280 nan 0.000 0.594 389 N N 0.745 119.505 118.700 0.100 0.000 2.308 389 N HA 0.375 5.116 4.740 0.000 0.000 0.283 389 N C -0.799 174.748 175.510 0.061 0.000 1.105 389 N CA -0.601 52.498 53.050 0.081 0.000 0.840 389 N CB 1.837 40.371 38.487 0.079 0.000 1.633 389 N HN 0.304 nan 8.380 nan 0.000 0.476 390 N N -0.544 118.196 118.700 0.068 0.000 2.619 390 N HA 0.569 5.309 4.740 0.000 0.000 0.294 390 N C 0.791 176.341 175.510 0.067 0.000 1.279 390 N CA -0.656 52.433 53.050 0.066 0.000 0.867 390 N CB 0.255 38.789 38.487 0.079 0.000 1.329 390 N HN 0.355 nan 8.380 nan 0.000 0.557 391 A N -0.282 122.578 122.820 0.066 0.000 1.892 391 A HA -0.184 4.137 4.320 0.000 0.000 0.218 391 A C 1.857 179.482 177.584 0.069 0.000 1.188 391 A CA 2.479 54.555 52.037 0.064 0.000 0.631 391 A CB -1.762 17.272 19.000 0.057 0.000 0.822 391 A HN 0.782 nan 8.150 nan 0.000 0.447 392 T N 0.487 115.092 114.554 0.086 0.000 2.643 392 T HA -0.169 4.182 4.350 0.000 0.000 0.264 392 T C 2.408 177.126 174.700 0.031 0.000 1.045 392 T CA 2.328 64.472 62.100 0.074 0.000 1.155 392 T CB -0.650 68.309 68.868 0.153 0.000 0.863 392 T HN 0.826 nan 8.240 nan 0.000 0.420 393 S N 2.161 117.895 115.700 0.057 0.000 2.370 393 S HA -0.099 4.371 4.470 0.000 0.000 0.226 393 S C 2.067 176.665 174.600 -0.004 0.000 1.033 393 S CA 1.017 59.233 58.200 0.027 0.000 1.011 393 S CB -0.902 62.327 63.200 0.049 0.000 0.852 393 S HN 0.239 nan 8.310 nan 0.000 0.457 394 L N 1.828 123.063 121.223 0.020 0.000 2.127 394 L HA -0.068 4.272 4.340 0.000 0.000 0.211 394 L C 2.595 179.463 176.870 -0.003 0.000 1.089 394 L CA 1.791 56.640 54.840 0.015 0.000 0.757 394 L CB -0.950 41.151 42.059 0.069 0.000 0.899 394 L HN 0.408 nan 8.230 nan 0.000 0.434 395 Q N -1.715 118.089 119.800 0.007 0.000 2.230 395 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 395 Q C 2.068 178.028 176.000 -0.066 0.000 0.963 395 Q CA 1.392 57.196 55.803 0.002 0.000 0.866 395 Q CB -0.004 28.749 28.738 0.025 0.000 0.931 395 Q HN 0.475 nan 8.270 nan 0.000 0.452 396 V N 0.421 120.280 119.914 -0.092 0.000 2.407 396 V HA -0.164 3.956 4.120 0.000 0.000 0.245 396 V C 2.280 178.296 176.094 -0.130 0.000 1.041 396 V CA 1.537 63.758 62.300 -0.132 0.000 1.040 396 V CB -0.548 31.194 31.823 -0.135 0.000 0.671 396 V HN 0.344 nan 8.190 nan 0.000 0.455 397 V N -0.890 118.947 119.914 -0.128 0.000 2.719 397 V HA 0.049 4.169 4.120 0.000 0.000 0.252 397 V C 2.470 178.429 176.094 -0.224 0.000 1.065 397 V CA 1.463 63.664 62.300 -0.166 0.000 1.086 397 V CB -1.078 30.645 31.823 -0.165 0.000 0.700 397 V HN 0.344 nan 8.190 nan 0.000 0.467 398 A N 0.966 123.649 122.820 -0.229 0.000 1.902 398 A HA -0.035 4.285 4.320 0.000 0.000 0.217 398 A C 1.833 179.340 177.584 -0.130 0.000 1.181 398 A CA 1.655 53.523 52.037 -0.282 0.000 0.623 398 A CB -0.853 18.090 19.000 -0.095 0.000 0.818 398 A HN 0.633 nan 8.150 nan 0.000 0.443 402 S N 0.685 116.413 115.700 0.047 0.000 2.357 402 S HA 0.030 4.501 4.470 0.000 0.000 0.221 402 S C 1.903 176.621 174.600 0.198 0.000 1.031 402 S CA 1.449 59.731 58.200 0.137 0.000 0.982 402 S CB -0.764 62.521 63.200 0.142 0.000 0.853 402 S HN 0.640 nan 8.310 nan 0.000 0.458 403 G N 1.799 110.647 108.800 0.080 0.000 2.422 403 G HA2 -0.143 3.818 3.960 0.000 0.000 0.218 403 G HA3 -0.143 3.818 3.960 0.000 0.000 0.218 403 G C 1.335 176.333 174.900 0.164 0.000 1.146 403 G CA 0.627 45.643 45.100 -0.140 0.000 0.769 403 G HN 0.468 nan 8.290 nan 0.000 0.547 404 I N 0.507 121.157 120.570 0.133 0.000 2.226 404 I HA -0.141 4.029 4.170 0.000 0.000 0.245 404 I C 2.621 178.982 176.117 0.406 0.000 1.100 404 I CA 0.884 62.292 61.300 0.181 0.000 1.374 404 I CB -0.196 37.646 38.000 -0.264 0.000 1.057 404 I HN 0.154 nan 8.210 nan 0.000 0.413 405 I N -0.660 120.132 120.570 0.371 0.000 2.286 405 I HA -0.293 3.877 4.170 0.000 0.000 0.248 405 I C 2.412 178.810 176.117 0.468 0.000 1.115 405 I CA 1.424 62.975 61.300 0.419 0.000 1.392 405 I CB -0.394 37.776 38.000 0.283 0.000 1.065 405 I HN 0.398 nan 8.210 nan 0.000 0.418 406 W N 1.826 123.327 121.300 0.336 0.000 2.355 406 W HA -0.204 4.457 4.660 0.000 0.000 0.309 406 W C 2.607 179.269 176.519 0.239 0.000 1.206 406 W CA 1.961 59.442 57.345 0.227 0.000 1.284 406 W CB -0.177 29.250 29.460 -0.056 0.000 1.145 406 W HN 0.077 nan 8.180 nan 0.000 0.502 407 A N 0.327 123.376 122.820 0.382 0.000 1.933 407 A HA -0.190 4.130 4.320 0.000 0.000 0.218 407 A C 1.990 179.579 177.584 0.007 0.000 1.175 407 A CA 1.938 54.068 52.037 0.155 0.000 0.628 407 A CB -1.041 18.118 19.000 0.266 0.000 0.814 407 A HN 0.399 nan 8.150 nan 0.000 0.444 408 I N 0.310 120.985 120.570 0.175 0.000 2.208 408 I HA -0.279 3.891 4.170 0.000 0.000 0.245 408 I C 2.305 178.405 176.117 -0.028 0.000 1.097 408 I CA 1.898 63.288 61.300 0.149 0.000 1.363 408 I CB -0.381 37.817 38.000 0.331 0.000 1.051 408 I HN 0.649 nan 8.210 nan 0.000 0.413 409 E N 0.035 120.139 120.200 -0.161 0.000 2.465 409 E HA -0.044 4.306 4.350 0.000 0.000 0.191 409 E C -0.156 175.939 176.600 -0.842 0.000 1.053 409 E CA 0.244 56.401 56.400 -0.405 0.000 0.869 409 E CB -0.085 29.390 29.700 -0.376 0.000 0.977 409 E HN 0.606 nan 8.360 nan 0.000 0.483 410 H N 0.225 119.034 119.070 -0.434 0.000 2.823 410 H HA 0.156 4.713 4.556 0.000 0.000 0.222 410 H C -2.116 172.984 175.328 -0.380 0.000 1.414 410 H CA -1.394 54.324 56.048 -0.550 0.000 1.289 410 H CB 1.052 30.102 29.762 -1.187 0.000 1.970 410 H HN 0.116 nan 8.280 nan 0.000 0.517 411 P HA -0.083 nan 4.420 nan 0.000 0.230 411 P C -0.288 176.958 177.300 -0.090 0.000 1.158 411 P CA 0.956 63.981 63.100 -0.126 0.000 0.769 411 P CB 0.642 32.278 31.700 -0.108 0.000 0.807 412 D N 0.785 121.142 120.400 -0.072 0.000 2.517 412 D HA 0.123 4.763 4.640 0.000 0.000 0.301 412 D C 0.514 176.804 176.300 -0.017 0.000 1.202 412 D CA -0.131 53.845 54.000 -0.041 0.000 0.910 412 D CB 0.889 41.666 40.800 -0.038 0.000 1.021 412 D HN 0.092 nan 8.370 nan 0.000 0.499 413 E N 0.123 120.325 120.200 0.003 0.000 2.641 413 E HA 0.234 4.584 4.350 0.000 0.000 0.224 413 E C 1.257 177.890 176.600 0.056 0.000 0.951 413 E CA -0.201 56.227 56.400 0.046 0.000 1.102 413 E CB 1.542 31.302 29.700 0.100 0.000 1.091 413 E HN 0.531 nan 8.360 nan 0.000 0.507 414 G N 2.177 110.995 108.800 0.031 0.000 2.645 414 G HA2 -0.302 3.658 3.960 0.000 0.000 0.239 414 G HA3 -0.302 3.658 3.960 0.000 0.000 0.239 414 G C -0.013 174.908 174.900 0.034 0.000 1.331 414 G CA -0.313 44.799 45.100 0.020 0.000 0.890 414 G HN 0.169 nan 8.290 nan 0.000 0.572 415 I N 1.307 121.886 120.570 0.014 0.000 2.517 415 I HA 0.347 4.517 4.170 0.000 0.000 0.285 415 I C 1.045 177.182 176.117 0.033 0.000 1.106 415 I CA 0.103 61.411 61.300 0.013 0.000 1.402 415 I CB 0.252 38.241 38.000 -0.018 0.000 1.399 415 I HN 0.723 nan 8.210 nan 0.000 0.535 416 V N 3.163 123.107 119.914 0.050 0.000 2.823 416 V HA 0.598 4.718 4.120 0.000 0.000 0.312 416 V C -0.529 175.552 176.094 -0.020 0.000 1.072 416 V CA -0.843 61.473 62.300 0.027 0.000 0.937 416 V CB 2.026 33.890 31.823 0.069 0.000 1.013 416 V HN 0.655 nan 8.190 nan 0.000 0.430 417 E N 3.887 124.046 120.200 -0.069 0.000 2.212 417 E HA 0.436 4.787 4.350 0.000 0.000 0.270 417 E C -1.921 174.566 176.600 -0.189 0.000 0.956 417 E CA -2.089 54.244 56.400 -0.112 0.000 0.825 417 E CB 2.307 31.933 29.700 -0.125 0.000 1.167 417 E HN 0.592 nan 8.360 nan 0.000 0.400 418 P HA -0.216 nan 4.420 nan 0.000 0.218 418 P C 0.469 177.524 177.300 -0.408 0.000 1.146 418 P CA 1.381 64.332 63.100 -0.248 0.000 0.820 418 P CB 0.360 31.849 31.700 -0.352 0.000 0.778 419 E N 0.300 120.190 120.200 -0.517 0.000 2.204 419 E HA -0.151 4.200 4.350 0.000 0.000 0.195 419 E C 1.660 177.984 176.600 -0.460 0.000 0.990 419 E CA 0.962 56.890 56.400 -0.788 0.000 0.821 419 E CB -0.581 28.361 29.700 -1.262 0.000 0.750 419 E HN 0.497 nan 8.360 nan 0.000 0.477 420 E N -0.156 119.888 120.200 -0.259 0.000 2.476 420 E HA 0.056 4.406 4.350 0.000 0.000 0.191 420 E C -0.525 175.981 176.600 -0.156 0.000 1.064 420 E CA -0.123 56.217 56.400 -0.099 0.000 0.866 420 E CB 0.677 30.346 29.700 -0.051 0.000 0.952 420 E HN -0.020 nan 8.360 nan 0.000 0.492 421 V N 1.443 121.197 119.914 -0.267 0.000 2.547 421 V HA 0.080 4.201 4.120 0.000 0.000 0.299 421 V C -0.125 175.868 176.094 -0.167 0.000 1.040 421 V CA -1.103 60.921 62.300 -0.460 0.000 0.913 421 V CB 1.686 33.033 31.823 -0.794 0.000 0.992 421 V HN 0.009 nan 8.190 nan 0.000 0.449 422 D N 2.751 123.059 120.400 -0.154 0.000 2.389 422 D HA -0.022 4.619 4.640 0.000 0.000 0.263 422 D C 1.603 177.858 176.300 -0.076 0.000 1.255 422 D CA 0.174 54.191 54.000 0.029 0.000 0.914 422 D CB 0.536 41.378 40.800 0.071 0.000 1.116 422 D HN 0.744 nan 8.370 nan 0.000 0.502 423 H N 3.333 122.388 119.070 -0.026 0.000 2.352 423 H HA -0.203 4.353 4.556 0.000 0.000 0.299 423 H C 1.479 176.761 175.328 -0.077 0.000 1.097 423 H CA 1.715 57.693 56.048 -0.118 0.000 1.311 423 H CB -0.342 29.437 29.762 0.028 0.000 1.377 423 H HN 0.642 nan 8.280 nan 0.000 0.504 424 Q N 0.132 119.507 119.800 -0.708 0.000 2.124 424 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 424 Q C 2.270 178.223 176.000 -0.078 0.000 0.977 424 Q CA 1.465 57.065 55.803 -0.339 0.000 0.850 424 Q CB -0.269 28.274 28.738 -0.324 0.000 0.901 424 Q HN 0.618 nan 8.270 nan 0.000 0.429 425 Y N 0.171 120.379 120.300 -0.153 0.000 2.114 425 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 425 Y C 1.860 177.725 175.900 -0.059 0.000 1.143 425 Y CA 1.578 59.658 58.100 -0.033 0.000 1.135 425 Y CB -0.085 38.423 38.460 0.080 0.000 0.980 425 Y HN 0.144 nan 8.280 nan 0.000 0.499 426 I N 0.220 120.861 120.570 0.118 0.000 2.163 426 I HA -0.312 3.858 4.170 0.000 0.000 0.240 426 I C 2.173 178.267 176.117 -0.038 0.000 1.081 426 I CA 1.063 62.351 61.300 -0.020 0.000 1.353 426 I CB -0.781 36.950 38.000 -0.449 0.000 1.054 426 I HN 0.286 nan 8.210 nan 0.000 0.407 427 I N 0.376 120.911 120.570 -0.058 0.000 2.264 427 I HA -0.299 3.871 4.170 0.000 0.000 0.248 427 I C 1.947 178.103 176.117 0.066 0.000 1.111 427 I CA 1.561 62.895 61.300 0.056 0.000 1.382 427 I CB -1.404 36.684 38.000 0.146 0.000 1.060 427 I HN 0.294 nan 8.210 nan 0.000 0.418 428 D N 0.433 120.839 120.400 0.012 0.000 2.264 428 D HA -0.048 4.592 4.640 0.000 0.000 0.208 428 D C 2.313 178.601 176.300 -0.019 0.000 0.966 428 D CA 0.893 54.889 54.000 -0.007 0.000 0.864 428 D CB 0.252 41.022 40.800 -0.050 0.000 0.933 428 D HN 0.382 nan 8.370 nan 0.000 0.499 429 I N 0.367 120.924 120.570 -0.022 0.000 2.585 429 I HA -0.040 4.130 4.170 0.000 0.000 0.254 429 I C 2.325 178.518 176.117 0.128 0.000 1.129 429 I CA 0.389 61.694 61.300 0.008 0.000 1.455 429 I CB 0.023 38.010 38.000 -0.022 0.000 1.111 429 I HN -0.128 nan 8.210 nan 0.000 0.433 430 A N 0.617 123.519 122.820 0.136 0.000 1.975 430 A HA -0.128 4.192 4.320 0.000 0.000 0.215 430 A C 2.233 179.957 177.584 0.233 0.000 1.170 430 A CA 0.932 53.100 52.037 0.219 0.000 0.656 430 A CB -0.297 18.776 19.000 0.121 0.000 0.821 430 A HN 0.193 nan 8.150 nan 0.000 0.449 431 K N -0.071 120.420 120.400 0.151 0.000 2.107 431 K HA -0.181 4.139 4.320 0.000 0.000 0.211 431 K C -1.175 175.463 176.600 0.063 0.000 1.049 431 K CA 2.115 58.475 56.287 0.121 0.000 0.927 431 K CB -0.757 31.799 32.500 0.093 0.000 0.714 431 K HN 0.351 nan 8.250 nan 0.000 0.452 432 P HA -0.093 nan 4.420 nan 0.000 0.239 432 P C -0.130 177.005 177.300 -0.276 0.000 1.184 432 P CA 1.022 64.012 63.100 -0.183 0.000 0.760 432 P CB 0.156 31.669 31.700 -0.313 0.000 0.884 433 Y N -2.173 118.144 120.300 0.030 0.000 2.481 433 Y HA 0.266 4.816 4.550 0.000 0.000 0.247 433 Y C 1.473 177.398 175.900 0.042 0.000 1.151 433 Y CA 0.109 58.227 58.100 0.030 0.000 1.238 433 Y CB 0.054 38.528 38.460 0.022 0.000 1.179 433 Y HN -0.165 nan 8.280 nan 0.000 0.524 434 L N -0.979 120.351 121.223 0.179 0.000 2.769 434 L HA 0.413 4.753 4.340 0.000 0.000 0.240 434 L C 1.376 178.305 176.870 0.098 0.000 1.163 434 L CA 0.243 55.174 54.840 0.151 0.000 0.962 434 L CB -0.346 41.829 42.059 0.193 0.000 1.258 434 L HN 0.324 nan 8.230 nan 0.000 0.513 435 G N 2.222 111.063 108.800 0.068 0.000 2.574 435 G HA2 -0.335 3.625 3.960 0.000 0.000 0.286 435 G HA3 -0.335 3.625 3.960 0.000 0.000 0.286 435 G C 0.013 174.935 174.900 0.035 0.000 1.212 435 G CA 0.249 45.373 45.100 0.041 0.000 0.979 435 G HN 0.487 nan 8.290 nan 0.000 0.557 436 K N -0.216 120.204 120.400 0.033 0.000 2.312 436 K HA 0.638 4.958 4.320 0.000 0.000 0.287 436 K C -0.317 176.301 176.600 0.030 0.000 1.062 436 K CA -0.456 55.852 56.287 0.033 0.000 0.934 436 K CB 2.206 34.734 32.500 0.046 0.000 1.027 436 K HN 1.285 nan 8.250 nan 0.000 0.478 437 V N 1.652 121.558 119.914 -0.014 0.000 2.588 437 V HA 0.872 4.993 4.120 0.000 0.000 0.304 437 V C -0.397 175.551 176.094 -0.244 0.000 1.042 437 V CA 0.295 62.516 62.300 -0.133 0.000 0.877 437 V CB 1.264 33.038 31.823 -0.082 0.000 0.996 437 V HN 1.123 nan 8.190 nan 0.000 0.425 438 G N 3.456 111.942 108.800 -0.523 0.000 2.342 438 G HA2 0.589 4.549 3.960 0.000 0.000 0.297 438 G HA3 0.589 4.549 3.960 0.000 0.000 0.297 438 G C -0.440 174.033 174.900 -0.711 0.000 1.313 438 G CA -0.223 44.530 45.100 -0.577 0.000 0.830 438 G HN 1.382 nan 8.290 nan 0.000 0.506 439 G N -1.532 107.036 108.800 -0.387 0.000 2.410 439 G HA2 0.681 4.641 3.960 0.000 0.000 0.330 439 G HA3 0.681 4.641 3.960 0.000 0.000 0.330 439 G C -1.715 172.775 174.900 -0.684 0.000 1.142 439 G CA -0.562 44.294 45.100 -0.406 0.000 0.902 439 G HN 0.590 nan 8.290 nan 0.000 0.491 440 Y N -0.468 119.579 120.300 -0.422 0.000 2.396 440 Y HA 0.393 4.944 4.550 0.000 0.000 0.332 440 Y C -0.888 174.911 175.900 -0.168 0.000 1.034 440 Y CA -0.944 57.113 58.100 -0.071 0.000 1.057 440 Y CB 1.754 40.331 38.460 0.195 0.000 1.220 440 Y HN 0.510 nan 8.280 nan 0.000 0.440 441 Y N 1.063 121.512 120.300 0.249 0.000 2.335 441 Y HA 0.645 5.195 4.550 0.000 0.000 0.323 441 Y C 0.597 176.502 175.900 0.009 0.000 1.224 441 Y CA -0.323 57.891 58.100 0.189 0.000 1.241 441 Y CB 2.160 40.751 38.460 0.219 0.000 1.235 441 Y HN 0.594 nan 8.280 nan 0.000 0.492 442 T N 0.504 115.103 114.554 0.076 0.000 2.942 442 T HA 0.197 4.548 4.350 0.000 0.000 0.327 442 T C -0.562 174.158 174.700 0.033 0.000 1.360 442 T CA -0.847 61.186 62.100 -0.112 0.000 1.055 442 T CB 0.784 69.186 68.868 -0.775 0.000 1.261 442 T HN 0.687 nan 8.240 nan 0.000 0.485 443 D N 1.308 121.748 120.400 0.067 0.000 2.328 443 D HA 0.055 4.696 4.640 0.000 0.000 0.226 443 D C 0.385 176.741 176.300 0.094 0.000 1.066 443 D CA -0.456 53.597 54.000 0.088 0.000 0.861 443 D CB -0.306 40.535 40.800 0.068 0.000 0.912 443 D HN 0.538 nan 8.370 nan 0.000 0.521 444 W N 2.474 123.722 121.300 -0.087 0.000 2.170 444 W HA 0.379 5.039 4.660 0.000 0.000 0.336 444 W C -0.117 176.434 176.519 0.054 0.000 1.283 444 W CA 0.343 57.664 57.345 -0.040 0.000 1.224 444 W CB 0.841 30.213 29.460 -0.145 0.000 1.132 444 W HN -0.018 nan 8.180 nan 0.000 0.571 445 T N 2.818 116.521 114.554 -1.420 0.000 2.853 445 T HA 0.380 4.730 4.350 0.000 0.000 0.311 445 T C -2.257 171.448 174.700 -1.659 0.000 1.307 445 T CA -1.653 59.450 62.100 -1.661 0.000 1.019 445 T CB 2.025 70.241 68.868 -1.086 0.000 1.264 445 T HN 0.367 nan 8.240 nan 0.000 0.497 446 P HA 0.119 nan 4.420 nan 0.000 0.239 446 P C 0.962 178.090 177.300 -0.286 0.000 1.184 446 P CA 0.059 62.925 63.100 -0.390 0.000 0.760 446 P CB 0.105 31.741 31.700 -0.107 0.000 0.884 447 L N -0.505 120.472 121.223 -0.409 0.000 2.463 447 L HA 0.134 4.474 4.340 0.000 0.000 0.219 447 L C 1.445 178.204 176.870 -0.185 0.000 1.088 447 L CA 0.878 55.560 54.840 -0.263 0.000 0.849 447 L CB -0.344 41.536 42.059 -0.298 0.000 1.012 447 L HN -0.025 nan 8.230 nan 0.000 0.468 448 K N -1.656 118.619 120.400 -0.208 0.000 2.210 448 K HA 0.280 4.600 4.320 0.000 0.000 0.236 448 K C -0.159 176.441 176.600 0.001 0.000 1.016 448 K CA -0.663 55.566 56.287 -0.097 0.000 0.913 448 K CB 0.576 33.017 32.500 -0.098 0.000 1.141 448 K HN -0.104 nan 8.250 nan 0.000 0.462 449 N N -0.143 118.578 118.700 0.035 0.000 2.753 449 N HA -0.155 4.586 4.740 0.000 0.000 0.251 449 N C -0.634 174.917 175.510 0.068 0.000 1.097 449 N CA 0.884 53.979 53.050 0.075 0.000 0.786 449 N CB -0.736 37.837 38.487 0.143 0.000 1.137 449 N HN 0.580 nan 8.380 nan 0.000 0.566 450 R N 0.840 121.362 120.500 0.038 0.000 2.784 450 R HA 0.305 4.645 4.340 0.000 0.000 0.266 450 R C 1.328 177.649 176.300 0.035 0.000 1.044 450 R CA 0.580 56.701 56.100 0.035 0.000 1.151 450 R CB 0.129 30.432 30.300 0.004 0.000 1.037 450 R HN 0.225 nan 8.270 nan 0.000 0.478 451 G N -0.172 108.653 108.800 0.042 0.000 2.535 451 G HA2 0.258 4.218 3.960 0.000 0.000 0.303 451 G HA3 0.258 4.218 3.960 0.000 0.000 0.303 451 G C 0.283 175.201 174.900 0.031 0.000 1.237 451 G CA -0.318 44.807 45.100 0.041 0.000 0.986 451 G HN 0.720 nan 8.290 nan 0.000 0.494 452 E N -1.154 119.062 120.200 0.027 0.000 2.639 452 E HA 0.108 4.459 4.350 0.000 0.000 0.225 452 E C 1.327 177.915 176.600 -0.019 0.000 0.921 452 E CA -0.439 55.963 56.400 0.003 0.000 1.184 452 E CB 0.080 29.774 29.700 -0.010 0.000 1.160 452 E HN 0.238 nan 8.360 nan 0.000 0.547 453 L N 0.467 121.703 121.223 0.022 0.000 2.012 453 L HA -0.054 4.286 4.340 0.000 0.000 0.210 453 L C 0.337 177.073 176.870 -0.222 0.000 1.073 453 L CA 1.710 56.540 54.840 -0.016 0.000 0.748 453 L CB -0.924 41.251 42.059 0.194 0.000 0.891 453 L HN 0.243 nan 8.230 nan 0.000 0.431 454 Y N 0.263 120.558 120.300 -0.008 0.000 2.594 454 Y HA 0.316 4.867 4.550 0.000 0.000 0.338 454 Y C -1.740 174.149 175.900 -0.017 0.000 1.019 454 Y CA -2.837 55.256 58.100 -0.012 0.000 1.306 454 Y CB 0.296 38.748 38.460 -0.012 0.000 1.094 454 Y HN 0.070 nan 8.280 nan 0.000 0.534 455 P HA -0.033 nan 4.420 nan 0.000 0.260 455 P C -0.368 176.945 177.300 0.022 0.000 1.207 455 P CA 0.199 63.311 63.100 0.020 0.000 0.780 455 P CB 1.018 32.713 31.700 -0.008 0.000 0.789 456 E N 2.810 123.011 120.200 0.001 0.000 2.200 456 E HA 0.091 4.441 4.350 0.000 0.000 0.283 456 E C -0.266 176.292 176.600 -0.069 0.000 1.015 456 E CA -0.671 55.701 56.400 -0.046 0.000 0.819 456 E CB 0.713 30.365 29.700 -0.080 0.000 1.081 456 E HN 0.388 nan 8.360 nan 0.000 0.397 457 E N 3.238 123.396 120.200 -0.069 0.000 2.558 457 E HA 0.023 4.373 4.350 0.000 0.000 0.255 457 E C -0.536 176.034 176.600 -0.051 0.000 0.968 457 E CA -0.058 56.340 56.400 -0.003 0.000 0.939 457 E CB 0.504 30.259 29.700 0.092 0.000 0.921 457 E HN 0.370 nan 8.360 nan 0.000 0.477 458 V N 1.085 121.037 119.914 0.064 0.000 3.074 458 V HA 0.468 4.588 4.120 0.000 0.000 0.314 458 V C -0.626 175.575 176.094 0.177 0.000 1.117 458 V CA -1.086 61.256 62.300 0.071 0.000 1.014 458 V CB 2.054 33.866 31.823 -0.018 0.000 1.057 458 V HN 0.578 nan 8.190 nan 0.000 0.438 459 D N 1.259 121.761 120.400 0.170 0.000 2.477 459 D HA 0.422 5.062 4.640 0.000 0.000 0.239 459 D C 0.916 177.248 176.300 0.052 0.000 1.102 459 D CA -0.288 53.794 54.000 0.136 0.000 0.901 459 D CB 0.983 41.899 40.800 0.193 0.000 1.026 459 D HN 0.614 nan 8.370 nan 0.000 0.515 460 L N 2.039 123.275 121.223 0.022 0.000 2.265 460 L HA -0.133 4.207 4.340 0.000 0.000 0.215 460 L C 2.321 179.173 176.870 -0.030 0.000 1.117 460 L CA 0.735 55.559 54.840 -0.025 0.000 0.782 460 L CB -0.328 41.719 42.059 -0.020 0.000 0.914 460 L HN 0.322 nan 8.230 nan 0.000 0.441 461 S N -0.614 115.091 115.700 0.008 0.000 2.368 461 S HA -0.183 4.287 4.470 0.000 0.000 0.225 461 S C 0.788 175.390 174.600 0.004 0.000 1.030 461 S CA 1.514 59.722 58.200 0.013 0.000 0.999 461 S CB -0.003 63.222 63.200 0.041 0.000 0.844 461 S HN 0.478 nan 8.310 nan 0.000 0.459 462 D N -0.188 120.220 120.400 0.014 0.000 2.375 462 D HA 0.352 4.992 4.640 0.000 0.000 0.241 462 D C -2.020 174.239 176.300 -0.070 0.000 1.361 462 D CA -1.931 52.071 54.000 0.003 0.000 0.995 462 D CB 1.938 42.818 40.800 0.133 0.000 1.312 462 D HN 0.030 nan 8.370 nan 0.000 0.576 463 P HA -0.087 nan 4.420 nan 0.000 0.219 463 P C 0.787 177.844 177.300 -0.406 0.000 1.146 463 P CA 0.768 63.552 63.100 -0.526 0.000 0.808 463 P CB 0.004 31.140 31.700 -0.941 0.000 0.779 464 W N 0.241 121.561 121.300 0.034 0.000 3.434 464 W HA 0.130 4.790 4.660 0.000 0.000 0.297 464 W C 0.804 177.496 176.519 0.290 0.000 1.295 464 W CA -0.882 56.507 57.345 0.074 0.000 1.731 464 W CB -0.203 29.227 29.460 -0.049 0.000 1.070 464 W HN -0.059 nan 8.180 nan 0.000 0.726 465 Q N 0.526 120.583 119.800 0.427 0.000 2.288 465 Q HA 0.018 4.358 4.340 0.000 0.000 0.254 465 Q C 0.945 177.193 176.000 0.412 0.000 0.932 465 Q CA -0.284 55.776 55.803 0.427 0.000 0.902 465 Q CB 1.052 30.003 28.738 0.355 0.000 1.203 465 Q HN 0.300 nan 8.270 nan 0.000 0.415 466 F N 2.353 122.463 119.950 0.267 0.000 2.192 466 F HA -0.299 4.228 4.527 0.000 0.000 0.301 466 F C 1.585 177.541 175.800 0.259 0.000 1.079 466 F CA 1.036 59.211 58.000 0.291 0.000 1.303 466 F CB 0.049 39.244 39.000 0.325 0.000 1.024 466 F HN 0.652 nan 8.300 nan 0.000 0.494 467 F N 1.419 121.410 119.950 0.069 0.000 2.202 467 F HA -0.280 4.248 4.527 0.000 0.000 0.301 467 F C 2.034 177.715 175.800 -0.199 0.000 1.082 467 F CA 1.894 59.804 58.000 -0.151 0.000 1.313 467 F CB -0.533 38.186 39.000 -0.467 0.000 1.024 467 F HN -0.001 nan 8.300 nan 0.000 0.495 468 N N -0.010 118.658 118.700 -0.052 0.000 2.409 468 N HA 0.032 4.772 4.740 0.000 0.000 0.174 468 N C 2.008 177.433 175.510 -0.142 0.000 1.037 468 N CA 1.119 54.090 53.050 -0.130 0.000 0.898 468 N CB -0.039 38.416 38.487 -0.054 0.000 1.010 468 N HN 0.341 nan 8.380 nan 0.000 0.445 469 I N 0.745 121.264 120.570 -0.085 0.000 2.333 469 I HA -0.090 4.081 4.170 0.000 0.000 0.246 469 I C 1.332 177.295 176.117 -0.256 0.000 1.106 469 I CA 0.318 61.602 61.300 -0.026 0.000 1.411 469 I CB 0.030 38.192 38.000 0.270 0.000 1.082 469 I HN -0.050 nan 8.210 nan 0.000 0.420 470 R N 2.179 122.329 120.500 -0.583 0.000 2.449 470 R HA 0.110 4.450 4.340 0.000 0.000 0.296 470 R C -0.644 175.416 176.300 -0.401 0.000 1.047 470 R CA -0.111 55.632 56.100 -0.594 0.000 1.018 470 R CB 0.608 30.386 30.300 -0.869 0.000 0.962 470 R HN -0.045 nan 8.270 nan 0.000 0.428 471 V N 5.977 125.689 119.914 -0.337 0.000 2.341 471 V HA -0.019 4.101 4.120 0.000 0.000 0.248 471 V C -0.099 175.878 176.094 -0.195 0.000 1.107 471 V CA 0.017 62.148 62.300 -0.281 0.000 1.069 471 V CB -0.197 31.432 31.823 -0.323 0.000 1.177 471 V HN 0.712 nan 8.190 nan 0.000 0.492 472 N N 4.077 122.655 118.700 -0.202 0.000 2.430 472 N HA 0.313 5.053 4.740 0.000 0.000 0.265 472 N C 1.082 176.528 175.510 -0.106 0.000 1.100 472 N CA -0.393 52.569 53.050 -0.148 0.000 0.961 472 N CB 1.285 39.650 38.487 -0.204 0.000 1.075 472 N HN 0.487 nan 8.380 nan 0.000 0.478 473 L N 1.399 122.580 121.223 -0.069 0.000 2.131 473 L HA -0.060 4.280 4.340 0.000 0.000 0.210 473 L C 0.732 177.567 176.870 -0.058 0.000 1.092 473 L CA 1.155 55.961 54.840 -0.058 0.000 0.759 473 L CB -0.626 41.411 42.059 -0.035 0.000 0.903 473 L HN 0.683 nan 8.230 nan 0.000 0.435 474 E N 0.000 120.158 120.200 -0.069 0.000 2.725 474 E HA 0.000 4.350 4.350 0.000 0.000 0.291 474 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 474 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 474 E HN 0.000 nan 8.360 nan 0.000 0.440