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 3hdy_1_H DATA FIRST_RESID 28 DATA SEQUENCE KGFDYLIVGA GFAGSVLAER LASSGQRVLI VDRRPHIGGN AYDCYDDAGV DATA SEQUENCE LIHPYGPHIF HTNSKDVFEY LSRFTEWRPY QHRVLASVDG QLLPIPINLD DATA SEQUENCE TVNRLYGLNL TSFQVEEFFA SVAEKVEQVR TSEDVVVSKV GRDLYNKFFR DATA SEQUENCE GYTRKQWGLD PSELDASVTA RVPTRTNRDN RYFADTYQAM PLHGYTRMFQ DATA SEQUENCE NMLSSPNIKV MLNTDYREIA DFIPFQHMIY TGPVDAFFDF CYGKLPYRSL DATA SEQUENCE EFRHETHDTE QLLPTGTVNY PNDYAYTRVS EFKHITGQRH HQTSVVYEYP DATA SEQUENCE RAEGDPYYPV PRPENAELYK KYEALADAAQ DVTFVGRLAT YRYYNMDQVV DATA SEQUENCE AQALATFRRL Q 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.454 176.600 -0.244 0.000 0.988 28 K CA 0.000 56.205 56.287 -0.136 0.000 0.838 28 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 29 G N 0.427 109.103 108.800 -0.206 0.000 2.521 29 G HA2 0.729 4.689 3.960 -0.000 0.000 0.323 29 G HA3 0.729 4.689 3.960 -0.000 0.000 0.323 29 G C -1.216 173.514 174.900 -0.283 0.000 1.211 29 G CA -0.712 44.243 45.100 -0.242 0.000 0.979 29 G HN 0.308 nan 8.290 nan 0.000 0.490 30 F N -0.032 119.982 119.950 0.107 0.000 2.415 30 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 30 F C 0.846 176.727 175.800 0.135 0.000 1.119 30 F CA -0.809 57.273 58.000 0.136 0.000 1.069 30 F CB 2.231 41.332 39.000 0.169 0.000 1.124 30 F HN 0.359 nan 8.300 nan 0.000 0.472 31 D N 1.858 122.453 120.400 0.325 0.000 2.234 31 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 31 D C -0.442 175.849 176.300 -0.014 0.000 0.962 31 D CA 1.487 55.569 54.000 0.137 0.000 0.855 31 D CB 0.143 41.044 40.800 0.168 0.000 0.951 31 D HN 0.325 nan 8.370 nan 0.000 0.500 32 Y N -0.237 120.221 120.300 0.263 0.000 2.421 32 Y HA 0.349 4.899 4.550 -0.000 0.000 0.339 32 Y C -0.740 175.169 175.900 0.015 0.000 0.996 32 Y CA -1.203 57.002 58.100 0.175 0.000 1.046 32 Y CB 2.046 40.586 38.460 0.133 0.000 1.226 32 Y HN -0.267 nan 8.280 nan 0.000 0.445 33 L N 5.563 126.782 121.223 -0.006 0.000 2.280 33 L HA 0.623 4.962 4.340 -0.000 0.000 0.287 33 L C -1.242 175.495 176.870 -0.222 0.000 1.023 33 L CA -0.591 54.059 54.840 -0.317 0.000 0.819 33 L CB 0.291 41.797 42.059 -0.921 0.000 1.212 33 L HN 0.517 nan 8.230 nan 0.000 0.420 34 I N 6.079 126.541 120.570 -0.179 0.000 2.330 34 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 34 I C -0.499 175.494 176.117 -0.207 0.000 1.001 34 I CA -0.902 60.303 61.300 -0.159 0.000 1.193 34 I CB 1.725 39.654 38.000 -0.119 0.000 1.345 34 I HN 0.244 nan 8.210 nan 0.000 0.461 35 V N 5.894 125.660 119.914 -0.247 0.000 2.353 35 V HA 0.691 4.811 4.120 -0.000 0.000 0.264 35 V C 0.590 176.486 176.094 -0.330 0.000 1.049 35 V CA -0.305 61.825 62.300 -0.283 0.000 0.896 35 V CB 0.139 31.746 31.823 -0.360 0.000 1.025 35 V HN 1.069 nan 8.190 nan 0.000 0.475 36 G N 3.982 112.624 108.800 -0.264 0.000 3.187 36 G HA2 0.316 4.275 3.960 -0.000 0.000 0.682 36 G HA3 0.316 4.275 3.960 -0.000 0.000 0.682 36 G C -0.148 174.609 174.900 -0.237 0.000 1.266 36 G CA -0.289 44.650 45.100 -0.269 0.000 0.902 36 G HN 1.260 nan 8.290 nan 0.000 0.589 37 A N 1.385 124.042 122.820 -0.270 0.000 2.545 37 A HA 0.751 5.071 4.320 -0.000 0.000 0.277 37 A C 1.518 178.864 177.584 -0.396 0.000 1.301 37 A CA 1.265 53.130 52.037 -0.287 0.000 0.935 37 A CB -0.197 18.625 19.000 -0.297 0.000 1.093 37 A HN 2.069 nan 8.150 nan 0.000 0.519 38 G N -1.211 107.400 108.800 -0.314 0.000 2.489 38 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 38 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 38 G C 0.601 175.474 174.900 -0.045 0.000 1.427 38 G CA -0.369 44.550 45.100 -0.303 0.000 1.057 38 G HN 0.156 nan 8.290 nan 0.000 0.532 39 F N 0.738 120.805 119.950 0.195 0.000 2.102 39 F HA -0.062 4.465 4.527 -0.000 0.000 0.298 39 F C 3.112 178.995 175.800 0.140 0.000 1.105 39 F CA 1.873 60.046 58.000 0.289 0.000 1.239 39 F CB -0.355 38.789 39.000 0.240 0.000 0.991 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 A N 0.198 123.179 122.820 0.268 0.000 1.892 40 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 40 A C 2.487 180.107 177.584 0.059 0.000 1.188 40 A CA 2.168 54.289 52.037 0.141 0.000 0.631 40 A CB -1.620 17.434 19.000 0.089 0.000 0.822 40 A HN 0.439 nan 8.150 nan 0.000 0.447 41 G N -1.542 107.259 108.800 0.002 0.000 2.404 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.213 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.213 41 G C 1.816 176.694 174.900 -0.037 0.000 1.189 41 G CA 1.083 46.149 45.100 -0.057 0.000 0.796 41 G HN 0.472 nan 8.290 nan 0.000 0.532 42 S N 0.144 115.843 115.700 -0.001 0.000 2.370 42 S HA -0.134 4.336 4.470 -0.000 0.000 0.226 42 S C 2.515 177.115 174.600 0.001 0.000 1.033 42 S CA 1.258 59.468 58.200 0.016 0.000 1.011 42 S CB -0.272 63.033 63.200 0.175 0.000 0.852 42 S HN 0.163 nan 8.310 nan 0.000 0.457 43 V N 1.678 121.632 119.914 0.067 0.000 2.295 43 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 43 V C 2.129 178.202 176.094 -0.035 0.000 1.049 43 V CA 1.532 63.877 62.300 0.074 0.000 1.024 43 V CB -0.596 31.292 31.823 0.109 0.000 0.648 43 V HN 0.403 nan 8.190 nan 0.000 0.447 44 L N -0.137 121.058 121.223 -0.046 0.000 2.201 44 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 44 L C 2.581 179.372 176.870 -0.132 0.000 1.105 44 L CA 1.234 56.020 54.840 -0.090 0.000 0.775 44 L CB -0.590 41.438 42.059 -0.051 0.000 0.913 44 L HN 0.342 nan 8.230 nan 0.000 0.440 45 A N -0.685 122.071 122.820 -0.108 0.000 1.929 45 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 45 A C 2.330 179.850 177.584 -0.106 0.000 1.176 45 A CA 1.399 53.374 52.037 -0.103 0.000 0.628 45 A CB -0.315 18.629 19.000 -0.092 0.000 0.816 45 A HN 0.353 nan 8.150 nan 0.000 0.444 46 E N -0.016 120.107 120.200 -0.128 0.000 2.112 46 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 46 E C 2.067 178.584 176.600 -0.138 0.000 0.979 46 E CA 0.555 56.871 56.400 -0.141 0.000 0.814 46 E CB -0.197 29.368 29.700 -0.225 0.000 0.762 46 E HN 0.349 nan 8.360 nan 0.000 0.460 47 R N 0.237 120.583 120.500 -0.258 0.000 2.075 47 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 47 R C 2.409 178.458 176.300 -0.418 0.000 1.126 47 R CA 0.494 56.209 56.100 -0.641 0.000 0.963 47 R CB -0.821 28.654 30.300 -1.375 0.000 0.858 47 R HN 0.206 nan 8.270 nan 0.000 0.435 48 L N 0.583 121.715 121.223 -0.152 0.000 2.056 48 L HA -0.036 4.304 4.340 -0.000 0.000 0.207 48 L C 2.421 179.341 176.870 0.083 0.000 1.078 48 L CA 1.854 56.740 54.840 0.077 0.000 0.749 48 L CB -1.263 40.744 42.059 -0.087 0.000 0.901 48 L HN 0.124 nan 8.230 nan 0.000 0.433 49 A N -0.820 122.013 122.820 0.021 0.000 1.933 49 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 49 A C 2.464 180.080 177.584 0.053 0.000 1.175 49 A CA 1.915 53.979 52.037 0.045 0.000 0.628 49 A CB -0.779 18.227 19.000 0.009 0.000 0.814 49 A HN 0.555 nan 8.150 nan 0.000 0.444 50 S N 0.085 115.805 115.700 0.032 0.000 2.428 50 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 50 S C 1.644 176.301 174.600 0.094 0.000 1.014 50 S CA 1.271 59.501 58.200 0.051 0.000 0.957 50 S CB -0.631 62.590 63.200 0.034 0.000 0.784 50 S HN 0.930 nan 8.310 nan 0.000 0.499 51 S N -0.056 115.727 115.700 0.140 0.000 2.622 51 S HA 0.559 5.029 4.470 -0.000 0.000 0.236 51 S C 1.386 176.073 174.600 0.145 0.000 0.956 51 S CA 0.261 58.567 58.200 0.177 0.000 0.971 51 S CB -0.416 62.958 63.200 0.290 0.000 0.782 51 S HN 1.293 nan 8.310 nan 0.000 0.468 52 G N 0.601 109.473 108.800 0.120 0.000 2.258 52 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.233 52 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.233 52 G C -0.005 174.972 174.900 0.129 0.000 1.006 52 G CA -0.126 45.039 45.100 0.108 0.000 0.620 52 G HN 0.554 nan 8.290 nan 0.000 0.511 53 Q N 1.172 121.073 119.800 0.169 0.000 2.330 53 Q HA 0.303 4.643 4.340 -0.000 0.000 0.279 53 Q C 0.595 176.723 176.000 0.213 0.000 1.024 53 Q CA 0.311 56.247 55.803 0.223 0.000 0.900 53 Q CB 0.564 29.499 28.738 0.329 0.000 1.221 53 Q HN 0.539 nan 8.270 nan 0.000 0.396 54 R N 1.226 121.869 120.500 0.238 0.000 2.254 54 R HA 0.448 4.788 4.340 -0.000 0.000 0.318 54 R C -0.570 175.979 176.300 0.414 0.000 1.031 54 R CA -0.422 55.846 56.100 0.281 0.000 0.905 54 R CB 0.872 31.309 30.300 0.228 0.000 1.050 54 R HN 0.277 nan 8.270 nan 0.000 0.456 55 V N 4.711 124.817 119.914 0.319 0.000 2.604 55 V HA 0.282 4.402 4.120 -0.000 0.000 0.305 55 V C -0.707 175.315 176.094 -0.120 0.000 1.043 55 V CA -0.973 61.425 62.300 0.163 0.000 0.888 55 V CB 1.947 33.817 31.823 0.079 0.000 0.995 55 V HN 0.492 nan 8.190 nan 0.000 0.429 56 L N 6.229 127.142 121.223 -0.515 0.000 2.276 56 L HA 0.618 4.958 4.340 -0.000 0.000 0.286 56 L C -0.584 176.064 176.870 -0.371 0.000 1.024 56 L CA 0.137 54.530 54.840 -0.745 0.000 0.826 56 L CB 0.844 42.069 42.059 -1.391 0.000 1.211 56 L HN 0.674 nan 8.230 nan 0.000 0.422 57 I N 5.581 126.001 120.570 -0.249 0.000 2.321 57 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 57 I C -1.004 175.004 176.117 -0.182 0.000 0.998 57 I CA -0.471 60.714 61.300 -0.192 0.000 1.227 57 I CB 1.500 39.409 38.000 -0.151 0.000 1.368 57 I HN 0.505 nan 8.210 nan 0.000 0.466 58 V N 7.495 127.303 119.914 -0.177 0.000 2.815 58 V HA 0.630 4.750 4.120 -0.000 0.000 0.314 58 V C -1.195 174.806 176.094 -0.155 0.000 1.064 58 V CA -0.228 61.985 62.300 -0.146 0.000 0.952 58 V CB 2.055 33.812 31.823 -0.110 0.000 1.020 58 V HN 0.797 nan 8.190 nan 0.000 0.439 59 D N 3.122 123.431 120.400 -0.152 0.000 2.927 59 D HA 0.286 4.926 4.640 -0.000 0.000 0.219 59 D C 0.564 176.769 176.300 -0.159 0.000 1.248 59 D CA -0.515 53.374 54.000 -0.185 0.000 0.861 59 D CB 2.172 42.812 40.800 -0.266 0.000 1.677 59 D HN 0.712 nan 8.370 nan 0.000 0.511 60 R N 2.026 122.444 120.500 -0.137 0.000 2.316 60 R HA 0.096 4.436 4.340 -0.000 0.000 0.202 60 R C 0.310 176.526 176.300 -0.138 0.000 1.029 60 R CA 0.291 56.330 56.100 -0.101 0.000 1.018 60 R CB 0.275 30.540 30.300 -0.059 0.000 0.888 60 R HN 0.098 nan 8.270 nan 0.000 0.471 61 R N 0.983 121.342 120.500 -0.236 0.000 2.573 61 R HA 0.218 4.558 4.340 -0.000 0.000 0.272 61 R C -2.004 174.107 176.300 -0.315 0.000 1.009 61 R CA -2.265 53.644 56.100 -0.317 0.000 1.059 61 R CB 0.909 30.849 30.300 -0.599 0.000 1.112 61 R HN -0.058 nan 8.270 nan 0.000 0.517 62 P HA 0.001 nan 4.420 nan 0.000 0.249 62 P C -1.160 176.051 177.300 -0.149 0.000 1.241 62 P CA 0.664 63.680 63.100 -0.139 0.000 0.781 62 P CB -0.028 31.642 31.700 -0.050 0.000 1.088 63 H N -2.003 116.895 119.070 -0.287 0.000 3.017 63 H HA 0.563 5.119 4.556 -0.000 0.000 0.346 63 H C -0.271 174.843 175.328 -0.357 0.000 1.286 63 H CA -1.463 54.352 56.048 -0.390 0.000 1.120 63 H CB 0.359 29.578 29.762 -0.904 0.000 1.860 63 H HN -0.180 nan 8.280 nan 0.000 0.542 64 I N -1.827 118.685 120.570 -0.097 0.000 3.062 64 I HA 0.711 4.881 4.170 -0.000 0.000 0.318 64 I C 1.023 176.984 176.117 -0.260 0.000 1.026 64 I CA -0.477 60.692 61.300 -0.217 0.000 1.096 64 I CB 1.220 39.111 38.000 -0.182 0.000 1.348 64 I HN 1.125 nan 8.210 nan 0.000 0.543 65 G N 0.884 109.185 108.800 -0.831 0.000 2.176 65 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.253 65 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.253 65 G C 0.894 175.294 174.900 -0.833 0.000 0.979 65 G CA 0.302 44.440 45.100 -1.604 0.000 0.641 65 G HN 2.106 nan 8.290 nan 0.000 0.530 66 G N 0.680 109.181 108.800 -0.498 0.000 2.614 66 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.303 66 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.303 66 G C 1.010 175.681 174.900 -0.383 0.000 1.270 66 G CA 1.018 45.895 45.100 -0.372 0.000 0.988 66 G HN 1.043 nan 8.290 nan 0.000 0.551 67 N N 0.963 119.452 118.700 -0.351 0.000 2.205 67 N HA 0.023 4.763 4.740 -0.000 0.000 0.186 67 N C 2.286 177.455 175.510 -0.568 0.000 1.015 67 N CA 1.865 54.664 53.050 -0.420 0.000 0.862 67 N CB -0.574 37.886 38.487 -0.045 0.000 0.986 67 N HN 0.961 nan 8.380 nan 0.000 0.429 68 A N -0.341 122.166 122.820 -0.522 0.000 2.259 68 A HA -0.029 4.291 4.320 -0.000 0.000 0.208 68 A C 0.322 177.688 177.584 -0.364 0.000 1.201 68 A CA -0.379 51.243 52.037 -0.692 0.000 0.824 68 A CB -0.767 18.045 19.000 -0.313 0.000 0.838 68 A HN 0.349 nan 8.150 nan 0.000 0.485 69 Y N 2.555 122.651 120.300 -0.339 0.000 2.632 69 Y HA 0.304 4.854 4.550 -0.000 0.000 0.329 69 Y C -0.116 175.672 175.900 -0.188 0.000 1.174 69 Y CA -0.594 57.363 58.100 -0.238 0.000 1.469 69 Y CB 0.292 38.544 38.460 -0.346 0.000 1.242 69 Y HN 0.503 nan 8.280 nan 0.000 0.540 70 D N 4.875 124.847 120.400 -0.714 0.000 2.423 70 D HA 0.621 5.260 4.640 -0.000 0.000 0.235 70 D C -0.853 174.922 176.300 -0.875 0.000 1.011 70 D CA -0.530 53.104 54.000 -0.611 0.000 0.963 70 D CB 1.245 41.923 40.800 -0.203 0.000 1.349 70 D HN 0.753 nan 8.370 nan 0.000 0.508 71 C N -2.536 116.418 119.300 -0.578 0.000 3.259 71 C HA 0.643 5.102 4.460 -0.000 0.000 0.344 71 C C -1.538 173.252 174.990 -0.334 0.000 1.401 71 C CA -1.171 57.612 59.018 -0.392 0.000 1.219 71 C CB -0.148 27.406 27.740 -0.311 0.000 1.521 71 C HN 0.627 nan 8.230 nan 0.000 0.455 72 Y N 2.140 122.343 120.300 -0.163 0.000 2.320 72 Y HA 0.477 5.027 4.550 -0.000 0.000 0.334 72 Y C 0.967 176.797 175.900 -0.118 0.000 1.055 72 Y CA 0.534 58.560 58.100 -0.123 0.000 1.143 72 Y CB 0.933 39.350 38.460 -0.071 0.000 1.193 72 Y HN 0.868 nan 8.280 nan 0.000 0.477 73 D N -0.061 120.328 120.400 -0.019 0.000 2.440 73 D HA 0.001 4.641 4.640 -0.000 0.000 0.269 73 D C 0.337 176.646 176.300 0.015 0.000 1.249 73 D CA -0.288 53.687 54.000 -0.042 0.000 1.055 73 D CB 0.460 41.205 40.800 -0.092 0.000 1.104 73 D HN 0.402 nan 8.370 nan 0.000 0.561 74 D N -1.126 119.273 120.400 -0.001 0.000 2.311 74 D HA -0.047 4.593 4.640 -0.000 0.000 0.212 74 D C 1.216 177.539 176.300 0.037 0.000 0.972 74 D CA 1.405 55.415 54.000 0.016 0.000 0.887 74 D CB -0.271 40.534 40.800 0.008 0.000 0.915 74 D HN 0.506 nan 8.370 nan 0.000 0.497 75 A N -0.869 121.969 122.820 0.031 0.000 2.430 75 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 75 A C 1.645 179.314 177.584 0.143 0.000 1.254 75 A CA 0.596 52.666 52.037 0.056 0.000 0.914 75 A CB 0.115 19.101 19.000 -0.023 0.000 0.998 75 A HN 0.156 nan 8.150 nan 0.000 0.515 76 G N -1.089 107.810 108.800 0.166 0.000 2.143 76 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.249 76 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.249 76 G C 0.140 175.265 174.900 0.374 0.000 0.981 76 G CA 0.221 45.508 45.100 0.311 0.000 0.665 76 G HN 0.778 nan 8.290 nan 0.000 0.528 77 V N 1.224 121.163 119.914 0.041 0.000 2.465 77 V HA 0.560 4.680 4.120 -0.000 0.000 0.279 77 V C 0.728 176.661 176.094 -0.268 0.000 1.045 77 V CA -0.696 61.512 62.300 -0.153 0.000 0.938 77 V CB 1.616 33.263 31.823 -0.293 0.000 0.986 77 V HN 0.438 nan 8.190 nan 0.000 0.467 78 L N 8.126 129.070 121.223 -0.465 0.000 2.369 78 L HA 0.512 4.852 4.340 -0.000 0.000 0.279 78 L C -0.217 176.325 176.870 -0.547 0.000 1.108 78 L CA 0.651 55.031 54.840 -0.767 0.000 0.852 78 L CB -0.071 41.543 42.059 -0.741 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 I N 0.806 120.991 120.570 -0.642 0.000 3.108 79 I HA 0.535 4.704 4.170 -0.000 0.000 0.312 79 I C -1.006 174.591 176.117 -0.867 0.000 1.095 79 I CA -0.856 59.782 61.300 -1.104 0.000 1.000 79 I CB 2.123 39.618 38.000 -0.841 0.000 1.229 79 I HN 0.551 nan 8.210 nan 0.000 0.454 80 H N 2.228 120.471 119.070 -1.379 0.000 2.673 80 H HA 0.302 4.858 4.556 -0.000 0.000 0.293 80 H C -2.131 173.031 175.328 -0.276 0.000 1.065 80 H CA -1.927 53.815 56.048 -0.509 0.000 1.236 80 H CB 1.147 30.881 29.762 -0.048 0.000 1.389 80 H HN 0.437 nan 8.280 nan 0.000 0.481 81 P HA -0.207 nan 4.420 nan 0.000 0.216 81 P C 0.073 176.976 177.300 -0.662 0.000 1.150 81 P CA 1.420 64.254 63.100 -0.443 0.000 0.843 81 P CB 0.098 31.444 31.700 -0.589 0.000 0.787 82 Y N -1.017 119.048 120.300 -0.392 0.000 2.645 82 Y HA 0.490 5.040 4.550 -0.000 0.000 0.307 82 Y C 1.452 177.079 175.900 -0.454 0.000 1.151 82 Y CA 0.145 57.794 58.100 -0.752 0.000 1.291 82 Y CB -0.293 38.001 38.460 -0.277 0.000 1.135 82 Y HN -0.058 nan 8.280 nan 0.000 0.523 83 G N 0.265 109.023 108.800 -0.071 0.000 2.612 83 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 83 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 83 G C -3.136 172.136 174.900 0.620 0.000 1.274 83 G CA -1.655 43.677 45.100 0.387 0.000 0.849 83 G HN -0.071 nan 8.290 nan 0.000 0.595 84 P HA 0.280 nan 4.420 nan 0.000 0.261 84 P C -0.455 177.087 177.300 0.402 0.000 1.203 84 P CA 0.510 63.898 63.100 0.480 0.000 0.767 84 P CB 0.085 31.881 31.700 0.160 0.000 0.785 85 H N 3.212 122.625 119.070 0.572 0.000 2.632 85 H HA 0.369 4.925 4.556 -0.000 0.000 0.258 85 H C -0.159 175.443 175.328 0.456 0.000 1.278 85 H CA -0.431 55.806 56.048 0.315 0.000 1.352 85 H CB -0.264 29.483 29.762 -0.026 0.000 1.418 85 H HN 0.254 nan 8.280 nan 0.000 0.513 86 I N 2.743 123.568 120.570 0.425 0.000 2.342 86 I HA 0.091 4.261 4.170 -0.000 0.000 0.291 86 I C -0.046 176.370 176.117 0.499 0.000 1.010 86 I CA -0.381 61.199 61.300 0.467 0.000 1.308 86 I CB 0.270 38.453 38.000 0.306 0.000 1.400 86 I HN 0.364 nan 8.210 nan 0.000 0.488 87 F N 7.275 127.494 119.950 0.449 0.000 2.396 87 F HA 0.562 5.089 4.527 -0.000 0.000 0.343 87 F C 0.040 175.957 175.800 0.196 0.000 1.104 87 F CA 0.036 58.234 58.000 0.330 0.000 1.161 87 F CB 0.364 39.659 39.000 0.492 0.000 1.146 87 F HN 0.691 nan 8.300 nan 0.000 0.522 88 H N 1.137 119.541 119.070 -1.110 0.000 3.112 88 H HA 0.579 5.135 4.556 -0.000 0.000 0.347 88 H C -1.393 173.363 175.328 -0.954 0.000 1.188 88 H CA -0.971 54.542 56.048 -0.893 0.000 1.240 88 H CB 1.687 30.896 29.762 -0.922 0.000 1.920 88 H HN 0.657 nan 8.280 nan 0.000 0.535 89 T N 0.863 115.086 114.554 -0.553 0.000 2.840 89 T HA 0.258 4.608 4.350 -0.000 0.000 0.317 89 T C -0.578 174.097 174.700 -0.043 0.000 1.401 89 T CA -0.756 61.141 62.100 -0.339 0.000 1.028 89 T CB 1.505 70.227 68.868 -0.244 0.000 1.317 89 T HN 0.729 nan 8.240 nan 0.000 0.495 90 N N 1.007 119.699 118.700 -0.014 0.000 2.325 90 N HA 0.121 4.861 4.740 -0.000 0.000 0.182 90 N C 0.355 175.967 175.510 0.171 0.000 1.088 90 N CA 0.155 53.231 53.050 0.043 0.000 0.879 90 N CB 0.695 39.173 38.487 -0.015 0.000 0.983 90 N HN 0.557 nan 8.380 nan 0.000 0.471 91 S N 1.106 116.881 115.700 0.125 0.000 2.416 91 S HA 0.131 4.601 4.470 -0.000 0.000 0.287 91 S C 1.277 175.909 174.600 0.052 0.000 1.139 91 S CA -0.532 57.725 58.200 0.095 0.000 1.058 91 S CB 1.109 64.324 63.200 0.025 0.000 0.967 91 S HN 0.128 nan 8.310 nan 0.000 0.495 92 K N 3.910 124.358 120.400 0.080 0.000 2.032 92 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 92 K C 1.007 177.553 176.600 -0.089 0.000 1.048 92 K CA 2.177 58.375 56.287 -0.149 0.000 0.927 92 K CB -0.349 32.188 32.500 0.062 0.000 0.712 92 K HN 0.692 nan 8.250 nan 0.000 0.441 93 D N 0.205 120.604 120.400 -0.002 0.000 2.127 93 D HA -0.190 4.450 4.640 -0.000 0.000 0.190 93 D C 1.874 178.205 176.300 0.051 0.000 1.000 93 D CA 1.692 55.705 54.000 0.023 0.000 0.839 93 D CB -0.202 40.612 40.800 0.024 0.000 0.955 93 D HN 0.030 nan 8.370 nan 0.000 0.446 94 V N 0.004 119.953 119.914 0.059 0.000 2.343 94 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 94 V C 2.092 178.303 176.094 0.195 0.000 1.051 94 V CA 1.482 63.861 62.300 0.131 0.000 1.036 94 V CB -0.549 31.349 31.823 0.125 0.000 0.654 94 V HN 0.209 nan 8.190 nan 0.000 0.451 95 F N 0.690 120.597 119.950 -0.071 0.000 2.234 95 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 95 F C 2.369 178.098 175.800 -0.118 0.000 1.087 95 F CA 1.652 59.550 58.000 -0.171 0.000 1.340 95 F CB 0.066 38.707 39.000 -0.600 0.000 1.031 95 F HN 0.197 nan 8.300 nan 0.000 0.500 96 E N -1.202 118.955 120.200 -0.073 0.000 2.158 96 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 96 E C 1.741 178.270 176.600 -0.118 0.000 0.982 96 E CA 0.938 57.276 56.400 -0.103 0.000 0.823 96 E CB -0.334 29.345 29.700 -0.035 0.000 0.766 96 E HN 0.593 nan 8.360 nan 0.000 0.468 97 Y N 1.159 121.373 120.300 -0.143 0.000 2.133 97 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 97 Y C 1.958 177.697 175.900 -0.268 0.000 1.134 97 Y CA 1.118 59.119 58.100 -0.165 0.000 1.133 97 Y CB -0.129 38.308 38.460 -0.038 0.000 0.987 97 Y HN -0.032 nan 8.280 nan 0.000 0.502 98 L N -0.068 121.107 121.223 -0.080 0.000 2.191 98 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 98 L C 2.471 179.148 176.870 -0.320 0.000 1.103 98 L CA 1.715 56.480 54.840 -0.123 0.000 0.769 98 L CB -1.237 40.883 42.059 0.101 0.000 0.908 98 L HN 0.187 nan 8.230 nan 0.000 0.438 99 S N -0.950 114.584 115.700 -0.278 0.000 2.469 99 S HA -0.133 4.336 4.470 -0.000 0.000 0.238 99 S C 1.950 176.282 174.600 -0.447 0.000 0.998 99 S CA 0.674 58.742 58.200 -0.221 0.000 0.957 99 S CB -0.218 62.899 63.200 -0.138 0.000 0.764 99 S HN 0.429 nan 8.310 nan 0.000 0.514 100 R N -0.138 119.908 120.500 -0.757 0.000 2.189 100 R HA 0.029 4.369 4.340 -0.000 0.000 0.218 100 R C 0.514 176.253 176.300 -0.934 0.000 1.074 100 R CA 0.995 56.515 56.100 -0.968 0.000 0.991 100 R CB -0.137 29.305 30.300 -1.430 0.000 0.883 100 R HN 0.476 nan 8.270 nan 0.000 0.457 101 F N -1.349 118.381 119.950 -0.366 0.000 2.724 101 F HA 0.318 4.845 4.527 -0.000 0.000 0.310 101 F C 0.244 175.811 175.800 -0.389 0.000 1.107 101 F CA -0.526 57.267 58.000 -0.345 0.000 1.218 101 F CB 1.326 40.109 39.000 -0.362 0.000 1.042 101 F HN -0.246 nan 8.300 nan 0.000 0.540 102 T N -0.164 114.151 114.554 -0.398 0.000 3.003 102 T HA 0.206 4.556 4.350 -0.000 0.000 0.354 102 T C -1.093 173.172 174.700 -0.725 0.000 1.651 102 T CA -0.575 61.200 62.100 -0.542 0.000 1.103 102 T CB 1.404 69.830 68.868 -0.736 0.000 1.450 102 T HN 0.114 nan 8.240 nan 0.000 0.484 103 E N 1.107 120.974 120.200 -0.555 0.000 2.351 103 E HA 0.517 4.867 4.350 -0.000 0.000 0.255 103 E C -0.972 175.226 176.600 -0.671 0.000 1.188 103 E CA -0.488 55.635 56.400 -0.462 0.000 0.940 103 E CB 0.868 30.442 29.700 -0.209 0.000 1.094 103 E HN 0.492 nan 8.360 nan 0.000 0.474 104 W N 0.380 121.640 121.300 -0.066 0.000 2.819 104 W HA 0.374 5.033 4.660 -0.000 0.000 0.337 104 W C -0.286 176.249 176.519 0.026 0.000 1.077 104 W CA -0.784 56.565 57.345 0.007 0.000 1.226 104 W CB 1.213 30.777 29.460 0.174 0.000 1.419 104 W HN 0.149 nan 8.180 nan 0.000 0.502 105 R N 3.669 124.345 120.500 0.294 0.000 2.246 105 R HA 0.389 4.729 4.340 -0.000 0.000 0.332 105 R C -2.548 173.936 176.300 0.307 0.000 0.974 105 R CA -1.770 54.460 56.100 0.216 0.000 0.837 105 R CB 0.943 31.309 30.300 0.110 0.000 1.145 105 R HN 0.100 nan 8.270 nan 0.000 0.467 106 P HA -0.061 nan 4.420 nan 0.000 0.262 106 P C -1.623 175.872 177.300 0.324 0.000 1.182 106 P CA 0.470 63.719 63.100 0.248 0.000 0.761 106 P CB 0.096 31.894 31.700 0.164 0.000 0.795 107 Y N 1.888 122.289 120.300 0.169 0.000 2.348 107 Y HA 0.261 4.811 4.550 -0.000 0.000 0.321 107 Y C -1.278 174.740 175.900 0.197 0.000 1.163 107 Y CA -0.518 57.692 58.100 0.183 0.000 1.070 107 Y CB 1.665 40.259 38.460 0.223 0.000 1.250 107 Y HN 0.286 nan 8.280 nan 0.000 0.425 108 Q N 5.293 124.832 119.800 -0.436 0.000 2.462 108 Q HA 0.190 4.530 4.340 -0.000 0.000 0.247 108 Q C -1.120 174.542 176.000 -0.564 0.000 1.044 108 Q CA -0.885 54.718 55.803 -0.334 0.000 0.803 108 Q CB 0.866 29.517 28.738 -0.144 0.000 1.190 108 Q HN 0.672 nan 8.270 nan 0.000 0.507 109 H N 2.513 121.246 119.070 -0.562 0.000 3.001 109 H HA 0.087 4.643 4.556 -0.000 0.000 0.334 109 H C -0.621 174.584 175.328 -0.205 0.000 1.034 109 H CA 0.934 56.773 56.048 -0.349 0.000 1.420 109 H CB 0.441 30.277 29.762 0.123 0.000 1.405 109 H HN 0.394 nan 8.280 nan 0.000 0.593 110 R N 3.480 123.633 120.500 -0.579 0.000 2.532 110 R HA 0.453 4.793 4.340 -0.000 0.000 0.297 110 R C -1.406 174.558 176.300 -0.560 0.000 0.984 110 R CA -0.994 54.846 56.100 -0.433 0.000 0.884 110 R CB 2.049 32.193 30.300 -0.260 0.000 1.182 110 R HN 0.300 nan 8.270 nan 0.000 0.442 111 V N 4.576 124.239 119.914 -0.419 0.000 2.459 111 V HA 0.393 4.513 4.120 -0.000 0.000 0.295 111 V C -0.620 175.331 176.094 -0.239 0.000 1.029 111 V CA -0.917 61.142 62.300 -0.402 0.000 0.874 111 V CB 1.791 33.303 31.823 -0.519 0.000 0.985 111 V HN 0.457 nan 8.190 nan 0.000 0.438 112 L N 3.861 124.943 121.223 -0.235 0.000 2.317 112 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 112 L C 0.395 177.152 176.870 -0.188 0.000 1.024 112 L CA -0.372 54.362 54.840 -0.178 0.000 0.810 112 L CB 1.434 43.388 42.059 -0.175 0.000 1.240 112 L HN 0.792 nan 8.230 nan 0.000 0.427 113 A N 1.968 124.713 122.820 -0.125 0.000 2.292 113 A HA 0.533 4.853 4.320 -0.000 0.000 0.319 113 A C 0.083 177.542 177.584 -0.208 0.000 1.206 113 A CA -0.390 51.554 52.037 -0.155 0.000 0.835 113 A CB 0.818 19.803 19.000 -0.026 0.000 1.164 113 A HN 0.635 nan 8.150 nan 0.000 0.505 114 S N 2.232 117.741 115.700 -0.318 0.000 2.494 114 S HA 0.465 4.935 4.470 -0.000 0.000 0.312 114 S C -0.618 173.860 174.600 -0.203 0.000 1.121 114 S CA -0.267 57.778 58.200 -0.258 0.000 1.068 114 S CB -0.765 62.228 63.200 -0.345 0.000 1.141 114 S HN 0.649 nan 8.310 nan 0.000 0.527 115 V N 5.075 124.857 119.914 -0.221 0.000 2.577 115 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 115 V C -0.396 175.588 176.094 -0.184 0.000 1.042 115 V CA -0.789 61.337 62.300 -0.290 0.000 0.872 115 V CB 1.754 33.215 31.823 -0.602 0.000 0.998 115 V HN 0.846 nan 8.190 nan 0.000 0.423 116 D N 3.829 124.145 120.400 -0.141 0.000 2.772 116 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 116 D C 1.318 177.584 176.300 -0.058 0.000 1.143 116 D CA 1.990 55.937 54.000 -0.088 0.000 0.700 116 D CB -1.140 39.607 40.800 -0.087 0.000 1.076 116 D HN 1.517 nan 8.370 nan 0.000 0.430 117 G N -0.860 107.913 108.800 -0.046 0.000 2.168 117 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.263 117 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.263 117 G C 0.231 175.117 174.900 -0.024 0.000 0.977 117 G CA 0.897 45.987 45.100 -0.017 0.000 0.659 117 G HN 0.546 nan 8.290 nan 0.000 0.533 118 Q N -1.046 118.725 119.800 -0.049 0.000 2.297 118 Q HA 0.753 5.093 4.340 -0.000 0.000 0.269 118 Q C -0.070 175.888 176.000 -0.070 0.000 1.051 118 Q CA -0.984 54.789 55.803 -0.050 0.000 0.869 118 Q CB 1.736 30.444 28.738 -0.050 0.000 1.346 118 Q HN 0.237 nan 8.270 nan 0.000 0.457 119 L N 2.609 123.793 121.223 -0.065 0.000 2.297 119 L HA 0.350 4.690 4.340 -0.000 0.000 0.277 119 L C -1.207 175.627 176.870 -0.061 0.000 1.040 119 L CA -0.598 54.190 54.840 -0.085 0.000 0.867 119 L CB 0.267 42.272 42.059 -0.092 0.000 1.244 119 L HN 0.265 nan 8.230 nan 0.000 0.433 120 L N 4.841 126.045 121.223 -0.031 0.000 2.344 120 L HA 0.613 4.953 4.340 -0.000 0.000 0.272 120 L C -2.141 174.736 176.870 0.011 0.000 1.035 120 L CA -2.487 52.363 54.840 0.017 0.000 0.807 120 L CB 0.984 43.112 42.059 0.116 0.000 1.237 120 L HN 0.196 nan 8.230 nan 0.000 0.442 121 P HA 0.246 nan 4.420 nan 0.000 0.271 121 P C -0.896 176.358 177.300 -0.077 0.000 1.220 121 P CA 0.005 63.067 63.100 -0.064 0.000 0.768 121 P CB 0.673 32.326 31.700 -0.078 0.000 0.848 122 I N 5.200 125.727 120.570 -0.072 0.000 2.466 122 I HA 0.491 4.661 4.170 -0.000 0.000 0.289 122 I C -2.677 173.416 176.117 -0.040 0.000 1.026 122 I CA -3.552 57.690 61.300 -0.097 0.000 1.078 122 I CB 1.813 39.779 38.000 -0.057 0.000 1.249 122 I HN 0.181 nan 8.210 nan 0.000 0.429 123 P HA 0.086 nan 4.420 nan 0.000 0.267 123 P C -0.493 176.680 177.300 -0.211 0.000 1.195 123 P CA 0.276 63.251 63.100 -0.209 0.000 0.773 123 P CB 0.268 31.834 31.700 -0.223 0.000 0.837 124 I N 2.436 122.847 120.570 -0.265 0.000 2.618 124 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 124 I C 1.122 177.175 176.117 -0.106 0.000 1.146 124 I CA 0.582 61.709 61.300 -0.289 0.000 1.425 124 I CB -0.071 37.717 38.000 -0.353 0.000 1.383 124 I HN 0.528 nan 8.210 nan 0.000 0.562 125 N N 5.501 124.167 118.700 -0.057 0.000 3.278 125 N HA 0.256 4.996 4.740 -0.000 0.000 0.307 125 N C 0.279 175.802 175.510 0.021 0.000 1.551 125 N CA -0.910 52.143 53.050 0.006 0.000 0.794 125 N CB 0.569 39.028 38.487 -0.046 0.000 1.770 125 N HN 0.445 nan 8.380 nan 0.000 0.612 126 L N -0.126 121.086 121.223 -0.019 0.000 2.013 126 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 126 L C 0.749 177.578 176.870 -0.067 0.000 1.073 126 L CA 2.189 56.989 54.840 -0.067 0.000 0.753 126 L CB -0.435 41.566 42.059 -0.096 0.000 0.890 126 L HN 0.533 nan 8.230 nan 0.000 0.432 127 D N -0.882 119.482 120.400 -0.060 0.000 2.117 127 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 127 D C 2.005 178.275 176.300 -0.051 0.000 0.987 127 D CA 1.815 55.781 54.000 -0.057 0.000 0.829 127 D CB -0.171 40.596 40.800 -0.055 0.000 0.961 127 D HN 0.387 nan 8.370 nan 0.000 0.460 128 T N 1.046 115.571 114.554 -0.049 0.000 2.652 128 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 128 T C 2.333 177.008 174.700 -0.041 0.000 1.039 128 T CA 1.015 63.088 62.100 -0.044 0.000 1.153 128 T CB -0.509 68.294 68.868 -0.108 0.000 0.863 128 T HN -0.025 nan 8.240 nan 0.000 0.428 129 V N 2.478 122.382 119.914 -0.017 0.000 2.255 129 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 129 V C 2.520 178.586 176.094 -0.046 0.000 1.051 129 V CA 1.740 64.042 62.300 0.003 0.000 1.018 129 V CB -0.707 31.112 31.823 -0.006 0.000 0.641 129 V HN 0.417 nan 8.190 nan 0.000 0.445 130 N N 0.111 118.768 118.700 -0.072 0.000 2.149 130 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 130 N C 1.959 177.442 175.510 -0.044 0.000 1.019 130 N CA 1.418 54.428 53.050 -0.066 0.000 0.857 130 N CB -0.335 38.107 38.487 -0.074 0.000 0.997 130 N HN 0.490 nan 8.380 nan 0.000 0.426 131 R N -0.187 120.282 120.500 -0.052 0.000 2.119 131 R HA 0.046 4.386 4.340 -0.000 0.000 0.222 131 R C 1.957 178.220 176.300 -0.062 0.000 1.088 131 R CA 0.376 56.449 56.100 -0.046 0.000 0.984 131 R CB -0.251 30.025 30.300 -0.040 0.000 0.884 131 R HN 0.134 nan 8.270 nan 0.000 0.447 132 L N -0.537 120.612 121.223 -0.122 0.000 2.072 132 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 132 L C 1.219 177.956 176.870 -0.222 0.000 1.079 132 L CA 1.747 56.450 54.840 -0.228 0.000 0.752 132 L CB -0.090 41.731 42.059 -0.397 0.000 0.906 132 L HN 0.046 nan 8.230 nan 0.000 0.436 133 Y N -0.036 120.269 120.300 0.008 0.000 2.462 133 Y HA 0.454 5.004 4.550 -0.000 0.000 0.261 133 Y C 1.744 177.626 175.900 -0.029 0.000 1.146 133 Y CA -0.250 57.846 58.100 -0.007 0.000 1.283 133 Y CB -0.252 38.186 38.460 -0.037 0.000 1.090 133 Y HN 0.214 nan 8.280 nan 0.000 0.526 134 G N 0.960 109.808 108.800 0.079 0.000 2.198 134 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.257 134 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.257 134 G C -0.059 174.849 174.900 0.013 0.000 1.042 134 G CA 0.113 45.233 45.100 0.033 0.000 0.791 134 G HN 0.262 nan 8.290 nan 0.000 0.502 135 L N -0.687 120.534 121.223 -0.003 0.000 2.448 135 L HA 0.543 4.883 4.340 -0.000 0.000 0.258 135 L C 0.810 177.641 176.870 -0.065 0.000 1.104 135 L CA -0.981 53.825 54.840 -0.057 0.000 0.800 135 L CB 0.834 42.812 42.059 -0.135 0.000 1.241 135 L HN 0.071 nan 8.230 nan 0.000 0.472 136 N N 1.422 120.077 118.700 -0.076 0.000 2.588 136 N HA 0.292 5.032 4.740 -0.000 0.000 0.298 136 N C -0.876 174.591 175.510 -0.071 0.000 1.718 136 N CA -0.114 52.899 53.050 -0.063 0.000 0.888 136 N CB 0.656 39.119 38.487 -0.041 0.000 1.389 136 N HN 0.356 nan 8.380 nan 0.000 0.491 137 L N 0.910 122.068 121.223 -0.108 0.000 2.452 137 L HA 0.228 4.567 4.340 -0.000 0.000 0.267 137 L C 1.599 178.421 176.870 -0.080 0.000 1.188 137 L CA -0.094 54.681 54.840 -0.107 0.000 0.821 137 L CB 0.342 42.292 42.059 -0.181 0.000 1.102 137 L HN 0.139 nan 8.230 nan 0.000 0.470 138 T N -1.863 112.667 114.554 -0.039 0.000 2.824 138 T HA 0.127 4.477 4.350 -0.000 0.000 0.277 138 T C 1.105 175.740 174.700 -0.108 0.000 0.975 138 T CA -0.593 61.490 62.100 -0.028 0.000 0.966 138 T CB 1.286 70.215 68.868 0.102 0.000 1.054 138 T HN 0.514 nan 8.240 nan 0.000 0.533 139 S N -0.191 115.362 115.700 -0.244 0.000 2.423 139 S HA 0.027 4.497 4.470 -0.000 0.000 0.231 139 S C 1.348 175.717 174.600 -0.384 0.000 1.014 139 S CA 0.898 58.870 58.200 -0.380 0.000 0.965 139 S CB -0.680 62.199 63.200 -0.534 0.000 0.785 139 S HN 0.652 nan 8.310 nan 0.000 0.495 140 F N 1.506 121.435 119.950 -0.036 0.000 2.367 140 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 140 F C 2.480 178.261 175.800 -0.032 0.000 1.094 140 F CA 0.355 58.340 58.000 -0.025 0.000 1.409 140 F CB -0.458 38.531 39.000 -0.019 0.000 1.064 140 F HN 0.164 nan 8.300 nan 0.000 0.528 141 Q N -0.282 119.582 119.800 0.108 0.000 2.096 141 Q HA -0.084 4.256 4.340 -0.000 0.000 0.197 141 Q C 2.424 178.411 176.000 -0.022 0.000 0.964 141 Q CA 1.062 56.892 55.803 0.045 0.000 0.838 141 Q CB -0.453 28.296 28.738 0.019 0.000 0.906 141 Q HN 0.294 nan 8.270 nan 0.000 0.444 142 V N 1.277 121.114 119.914 -0.129 0.000 2.759 142 V HA -0.244 3.876 4.120 -0.000 0.000 0.256 142 V C 1.997 177.876 176.094 -0.359 0.000 1.080 142 V CA 1.780 63.898 62.300 -0.303 0.000 1.101 142 V CB -0.161 31.393 31.823 -0.448 0.000 0.698 142 V HN 0.372 nan 8.190 nan 0.000 0.477 143 E N -0.224 119.906 120.200 -0.116 0.000 2.072 143 E HA -0.243 4.106 4.350 -0.000 0.000 0.191 143 E C 2.085 178.727 176.600 0.070 0.000 0.985 143 E CA 1.600 58.020 56.400 0.035 0.000 0.801 143 E CB -0.047 29.696 29.700 0.072 0.000 0.750 143 E HN 0.758 nan 8.360 nan 0.000 0.452 144 E N -0.372 119.861 120.200 0.054 0.000 2.107 144 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 144 E C 1.713 178.353 176.600 0.066 0.000 0.982 144 E CA 0.794 57.231 56.400 0.062 0.000 0.809 144 E CB -0.157 29.579 29.700 0.061 0.000 0.756 144 E HN 0.287 nan 8.360 nan 0.000 0.459 145 F N 0.683 120.574 119.950 -0.098 0.000 2.102 145 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 145 F C 1.659 177.463 175.800 0.007 0.000 1.105 145 F CA 1.206 59.145 58.000 -0.101 0.000 1.239 145 F CB -0.109 38.770 39.000 -0.202 0.000 0.991 145 F HN -0.090 nan 8.300 nan 0.000 0.474 146 F N 1.051 120.989 119.950 -0.019 0.000 2.095 146 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 146 F C 2.714 178.417 175.800 -0.161 0.000 1.104 146 F CA 0.958 58.883 58.000 -0.125 0.000 1.232 146 F CB -1.782 37.225 39.000 0.012 0.000 0.987 146 F HN 0.099 nan 8.300 nan 0.000 0.475 147 A N -0.153 122.731 122.820 0.107 0.000 1.940 147 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 147 A C 2.425 179.989 177.584 -0.033 0.000 1.176 147 A CA 2.359 54.417 52.037 0.034 0.000 0.631 147 A CB -1.153 17.871 19.000 0.040 0.000 0.814 147 A HN 0.439 nan 8.150 nan 0.000 0.446 148 S N -0.196 115.454 115.700 -0.084 0.000 2.387 148 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 148 S C 1.756 176.268 174.600 -0.148 0.000 1.026 148 S CA 1.457 59.592 58.200 -0.108 0.000 0.972 148 S CB -0.941 62.192 63.200 -0.111 0.000 0.814 148 S HN 1.085 nan 8.310 nan 0.000 0.477 149 V N -0.736 119.035 119.914 -0.238 0.000 3.406 149 V HA 0.562 4.682 4.120 -0.000 0.000 0.263 149 V C 1.071 177.094 176.094 -0.118 0.000 1.172 149 V CA -0.082 62.087 62.300 -0.219 0.000 1.140 149 V CB -1.364 30.238 31.823 -0.370 0.000 0.784 149 V HN 0.623 nan 8.190 nan 0.000 0.467 150 A N 1.220 123.985 122.820 -0.092 0.000 2.488 150 A HA 0.315 4.635 4.320 -0.000 0.000 0.249 150 A C 0.305 177.846 177.584 -0.072 0.000 1.083 150 A CA -0.173 51.820 52.037 -0.074 0.000 0.768 150 A CB -0.318 18.646 19.000 -0.060 0.000 1.017 150 A HN 0.678 nan 8.150 nan 0.000 0.496 151 E N 2.269 122.420 120.200 -0.081 0.000 2.223 151 E HA 0.117 4.467 4.350 -0.000 0.000 0.282 151 E C -0.323 176.231 176.600 -0.078 0.000 1.046 151 E CA -0.534 55.820 56.400 -0.077 0.000 0.857 151 E CB 0.775 30.421 29.700 -0.091 0.000 1.055 151 E HN 0.341 nan 8.360 nan 0.000 0.409 152 K N 2.560 122.923 120.400 -0.062 0.000 2.379 152 K HA 0.188 4.508 4.320 -0.000 0.000 0.284 152 K C -0.825 175.738 176.600 -0.061 0.000 1.044 152 K CA -0.240 56.013 56.287 -0.057 0.000 0.974 152 K CB 1.009 33.482 32.500 -0.044 0.000 0.962 152 K HN 0.260 nan 8.250 nan 0.000 0.474 153 V N 3.772 123.647 119.914 -0.064 0.000 2.409 153 V HA 0.111 4.231 4.120 -0.000 0.000 0.291 153 V C 1.547 177.611 176.094 -0.051 0.000 1.020 153 V CA -0.538 61.724 62.300 -0.064 0.000 0.848 153 V CB 1.516 33.292 31.823 -0.079 0.000 0.990 153 V HN 0.800 nan 8.190 nan 0.000 0.430 154 E N 3.156 123.330 120.200 -0.043 0.000 2.110 154 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 154 E C 0.796 177.375 176.600 -0.035 0.000 0.988 154 E CA 1.198 57.577 56.400 -0.035 0.000 0.804 154 E CB 0.335 30.016 29.700 -0.030 0.000 0.745 154 E HN 0.716 nan 8.360 nan 0.000 0.458 155 Q N -0.191 119.585 119.800 -0.039 0.000 2.263 155 Q HA 0.281 4.621 4.340 -0.000 0.000 0.266 155 Q C -1.850 174.123 176.000 -0.046 0.000 1.002 155 Q CA -0.582 55.198 55.803 -0.038 0.000 0.790 155 Q CB 2.125 30.845 28.738 -0.030 0.000 1.272 155 Q HN -0.037 nan 8.270 nan 0.000 0.435 156 V N 5.499 125.383 119.914 -0.050 0.000 2.427 156 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 156 V C 0.621 176.684 176.094 -0.052 0.000 1.046 156 V CA 0.301 62.565 62.300 -0.060 0.000 0.970 156 V CB 0.735 32.518 31.823 -0.067 0.000 1.001 156 V HN 0.848 nan 8.190 nan 0.000 0.476 157 R N 2.093 122.561 120.500 -0.054 0.000 2.302 157 R HA 0.156 4.495 4.340 -0.000 0.000 0.187 157 R C 0.985 177.255 176.300 -0.050 0.000 0.904 157 R CA 0.482 56.556 56.100 -0.045 0.000 1.105 157 R CB 0.209 30.487 30.300 -0.036 0.000 1.239 157 R HN 0.724 nan 8.270 nan 0.000 0.620 158 T N -1.703 112.816 114.554 -0.059 0.000 2.862 158 T HA 0.219 4.569 4.350 -0.000 0.000 0.276 158 T C 0.972 175.629 174.700 -0.071 0.000 0.974 158 T CA -0.584 61.481 62.100 -0.059 0.000 0.966 158 T CB 1.732 70.570 68.868 -0.051 0.000 1.072 158 T HN -0.137 nan 8.240 nan 0.000 0.538 159 S N -0.540 115.125 115.700 -0.058 0.000 2.607 159 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 159 S C 1.628 176.213 174.600 -0.025 0.000 0.969 159 S CA 0.300 58.470 58.200 -0.050 0.000 0.927 159 S CB -0.400 62.784 63.200 -0.026 0.000 0.772 159 S HN 0.822 nan 8.310 nan 0.000 0.533 160 E N 1.046 121.214 120.200 -0.053 0.000 2.140 160 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 160 E C 0.851 177.279 176.600 -0.286 0.000 0.973 160 E CA 0.717 57.004 56.400 -0.188 0.000 0.829 160 E CB 0.123 29.706 29.700 -0.195 0.000 0.781 160 E HN 0.299 nan 8.360 nan 0.000 0.466 161 D N 0.601 120.889 120.400 -0.187 0.000 2.117 161 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 161 D C 2.119 178.314 176.300 -0.175 0.000 0.987 161 D CA 1.693 55.591 54.000 -0.171 0.000 0.829 161 D CB -0.295 40.434 40.800 -0.118 0.000 0.961 161 D HN 0.259 nan 8.370 nan 0.000 0.460 162 V N -0.834 118.980 119.914 -0.167 0.000 2.626 162 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 162 V C 2.270 178.227 176.094 -0.228 0.000 1.067 162 V CA 0.945 63.141 62.300 -0.173 0.000 1.081 162 V CB -0.806 30.922 31.823 -0.159 0.000 0.686 162 V HN 0.014 nan 8.190 nan 0.000 0.468 163 V N -0.708 119.042 119.914 -0.273 0.000 2.436 163 V HA 0.019 4.139 4.120 -0.000 0.000 0.240 163 V C 2.503 178.465 176.094 -0.220 0.000 1.040 163 V CA 1.404 63.519 62.300 -0.309 0.000 1.052 163 V CB 0.235 31.852 31.823 -0.344 0.000 0.707 163 V HN 0.354 nan 8.190 nan 0.000 0.469 164 V N 1.429 121.177 119.914 -0.277 0.000 2.759 164 V HA -0.150 3.970 4.120 -0.000 0.000 0.256 164 V C 2.493 178.481 176.094 -0.177 0.000 1.080 164 V CA 2.104 64.252 62.300 -0.253 0.000 1.101 164 V CB -0.183 31.395 31.823 -0.409 0.000 0.698 164 V HN 0.739 nan 8.190 nan 0.000 0.477 165 S N -1.728 113.868 115.700 -0.173 0.000 2.593 165 S HA 0.080 4.550 4.470 -0.000 0.000 0.217 165 S C 1.593 176.116 174.600 -0.128 0.000 0.966 165 S CA 0.249 58.369 58.200 -0.133 0.000 0.914 165 S CB 0.081 63.209 63.200 -0.120 0.000 0.776 165 S HN 0.614 nan 8.310 nan 0.000 0.523 166 K N 0.582 120.882 120.400 -0.166 0.000 2.325 166 K HA 0.230 4.550 4.320 -0.000 0.000 0.203 166 K C 1.248 177.676 176.600 -0.288 0.000 1.128 166 K CA 1.022 57.188 56.287 -0.202 0.000 0.931 166 K CB 0.661 33.019 32.500 -0.238 0.000 1.125 166 K HN 0.347 nan 8.250 nan 0.000 0.487 167 V N -2.173 117.567 119.914 -0.290 0.000 3.253 167 V HA 0.470 4.590 4.120 -0.000 0.000 0.320 167 V C 0.311 176.377 176.094 -0.047 0.000 1.442 167 V CA 0.025 62.123 62.300 -0.336 0.000 1.097 167 V CB -0.144 31.419 31.823 -0.433 0.000 1.008 167 V HN 0.405 nan 8.190 nan 0.000 0.463 168 G N 1.775 110.546 108.800 -0.048 0.000 2.760 168 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.246 168 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.246 168 G C 0.143 175.083 174.900 0.066 0.000 1.359 168 G CA 0.464 45.562 45.100 -0.003 0.000 0.861 168 G HN 0.743 nan 8.290 nan 0.000 0.541 169 R N -0.308 120.241 120.500 0.081 0.000 2.112 169 R HA 0.146 4.486 4.340 -0.000 0.000 0.216 169 R C 2.035 178.493 176.300 0.263 0.000 1.080 169 R CA 2.124 58.308 56.100 0.140 0.000 0.996 169 R CB -0.613 29.732 30.300 0.075 0.000 0.902 169 R HN 0.599 nan 8.270 nan 0.000 0.449 170 D N -0.425 120.119 120.400 0.239 0.000 2.123 170 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 170 D C 1.743 178.255 176.300 0.353 0.000 0.976 170 D CA 1.122 55.292 54.000 0.283 0.000 0.831 170 D CB 0.107 41.090 40.800 0.306 0.000 0.974 170 D HN 0.237 nan 8.370 nan 0.000 0.469 171 L N -0.328 121.136 121.223 0.401 0.000 2.056 171 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 171 L C 2.239 179.412 176.870 0.504 0.000 1.078 171 L CA 1.034 56.152 54.840 0.463 0.000 0.749 171 L CB -0.655 41.616 42.059 0.354 0.000 0.901 171 L HN 0.217 nan 8.230 nan 0.000 0.433 172 Y N 1.310 121.786 120.300 0.294 0.000 2.165 172 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 172 Y C 2.401 178.492 175.900 0.319 0.000 1.155 172 Y CA 1.798 60.082 58.100 0.307 0.000 1.164 172 Y CB -0.225 38.309 38.460 0.123 0.000 0.978 172 Y HN 0.205 nan 8.280 nan 0.000 0.513 173 N N 0.408 119.214 118.700 0.177 0.000 2.216 173 N HA -0.110 4.630 4.740 -0.000 0.000 0.183 173 N C 1.469 176.969 175.510 -0.017 0.000 1.017 173 N CA 1.584 54.648 53.050 0.024 0.000 0.861 173 N CB -0.222 38.346 38.487 0.136 0.000 0.986 173 N HN 0.453 nan 8.380 nan 0.000 0.428 174 K N -1.082 119.341 120.400 0.038 0.000 2.365 174 K HA 0.099 4.418 4.320 -0.000 0.000 0.197 174 K C 0.665 176.990 176.600 -0.458 0.000 1.042 174 K CA 0.588 56.758 56.287 -0.194 0.000 0.987 174 K CB 0.217 32.574 32.500 -0.238 0.000 0.779 174 K HN 0.143 nan 8.250 nan 0.000 0.484 175 F N -2.288 117.599 119.950 -0.104 0.000 2.699 175 F HA 0.203 4.730 4.527 -0.000 0.000 0.295 175 F C 1.296 176.833 175.800 -0.437 0.000 1.052 175 F CA -0.107 57.721 58.000 -0.287 0.000 1.239 175 F CB 0.384 39.158 39.000 -0.377 0.000 1.018 175 F HN -0.155 nan 8.300 nan 0.000 0.627 176 F N -0.528 119.409 119.950 -0.021 0.000 2.537 176 F HA 0.265 4.792 4.527 -0.000 0.000 0.277 176 F C 2.381 178.072 175.800 -0.182 0.000 1.013 176 F CA 0.242 58.177 58.000 -0.110 0.000 1.332 176 F CB -0.448 38.457 39.000 -0.157 0.000 1.108 176 F HN -0.371 nan 8.300 nan 0.000 0.679 177 R N 0.722 121.048 120.500 -0.291 0.000 2.070 177 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 177 R C 2.391 178.692 176.300 0.002 0.000 1.138 177 R CA 1.852 57.819 56.100 -0.221 0.000 0.936 177 R CB -1.091 29.038 30.300 -0.284 0.000 0.839 177 R HN 0.382 nan 8.270 nan 0.000 0.429 178 G N -0.576 108.220 108.800 -0.006 0.000 2.442 178 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.219 178 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.219 178 G C 1.320 176.259 174.900 0.064 0.000 1.141 178 G CA 0.907 46.019 45.100 0.019 0.000 0.763 178 G HN 0.494 nan 8.290 nan 0.000 0.554 179 Y N 1.468 121.759 120.300 -0.014 0.000 2.133 179 Y HA -0.107 4.442 4.550 -0.000 0.000 0.287 179 Y C 3.220 179.173 175.900 0.088 0.000 1.134 179 Y CA 2.189 60.300 58.100 0.017 0.000 1.133 179 Y CB -0.239 38.215 38.460 -0.009 0.000 0.987 179 Y HN 0.196 nan 8.280 nan 0.000 0.502 180 T N 0.742 115.551 114.554 0.425 0.000 2.652 180 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 180 T C 1.843 176.738 174.700 0.326 0.000 1.039 180 T CA 1.994 64.376 62.100 0.469 0.000 1.153 180 T CB -0.330 68.776 68.868 0.397 0.000 0.863 180 T HN 0.318 nan 8.240 nan 0.000 0.428 181 R N 0.756 121.374 120.500 0.196 0.000 2.117 181 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 181 R C 2.540 178.884 176.300 0.073 0.000 1.143 181 R CA 1.643 57.823 56.100 0.132 0.000 0.968 181 R CB -0.211 30.139 30.300 0.084 0.000 0.863 181 R HN 0.376 nan 8.270 nan 0.000 0.444 182 K N 0.537 120.937 120.400 -0.001 0.000 2.031 182 K HA -0.215 4.104 4.320 -0.000 0.000 0.205 182 K C 2.249 178.756 176.600 -0.155 0.000 1.049 182 K CA 1.454 57.682 56.287 -0.098 0.000 0.939 182 K CB 0.031 32.417 32.500 -0.190 0.000 0.717 182 K HN -0.079 nan 8.250 nan 0.000 0.438 183 Q N -0.051 119.612 119.800 -0.229 0.000 2.002 183 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 183 Q C 1.250 177.009 176.000 -0.402 0.000 0.988 183 Q CA 2.324 57.884 55.803 -0.405 0.000 0.843 183 Q CB -0.357 28.110 28.738 -0.451 0.000 0.908 183 Q HN 0.496 nan 8.270 nan 0.000 0.420 184 W N -1.060 120.210 121.300 -0.050 0.000 3.114 184 W HA 0.410 5.070 4.660 -0.000 0.000 0.279 184 W C 1.125 177.645 176.519 0.002 0.000 1.277 184 W CA 0.275 57.605 57.345 -0.026 0.000 1.630 184 W CB 0.187 29.654 29.460 0.011 0.000 1.087 184 W HN 0.377 nan 8.180 nan 0.000 0.637 185 G N 0.922 109.828 108.800 0.175 0.000 2.179 185 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 185 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 185 G C -0.629 174.359 174.900 0.147 0.000 1.010 185 G CA 0.094 45.268 45.100 0.124 0.000 0.736 185 G HN 0.102 nan 8.290 nan 0.000 0.513 186 L N -0.385 120.955 121.223 0.194 0.000 2.422 186 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 186 L C -0.040 176.914 176.870 0.141 0.000 0.984 186 L CA -1.253 53.676 54.840 0.148 0.000 0.819 186 L CB 1.911 44.052 42.059 0.136 0.000 1.330 186 L HN 0.227 nan 8.230 nan 0.000 0.410 187 D N 3.084 123.548 120.400 0.106 0.000 2.399 187 D HA 0.195 4.835 4.640 -0.000 0.000 0.241 187 D C -1.713 174.654 176.300 0.111 0.000 1.133 187 D CA -0.900 53.171 54.000 0.117 0.000 0.890 187 D CB 1.355 42.217 40.800 0.103 0.000 1.201 187 D HN 0.306 nan 8.370 nan 0.000 0.432 188 P HA -0.047 nan 4.420 nan 0.000 0.236 188 P C 0.266 177.614 177.300 0.080 0.000 1.172 188 P CA 0.714 63.900 63.100 0.143 0.000 0.759 188 P CB 0.066 31.942 31.700 0.293 0.000 0.843 189 S N -2.289 113.453 115.700 0.070 0.000 2.524 189 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 189 S C 1.440 176.043 174.600 0.004 0.000 0.986 189 S CA -0.134 58.077 58.200 0.018 0.000 0.911 189 S CB -0.445 62.763 63.200 0.013 0.000 0.805 189 S HN 0.113 nan 8.310 nan 0.000 0.501 190 E N 0.699 120.906 120.200 0.012 0.000 2.489 190 E HA 0.292 4.642 4.350 -0.000 0.000 0.193 190 E C -0.147 176.432 176.600 -0.034 0.000 1.057 190 E CA 0.072 56.473 56.400 0.001 0.000 0.866 190 E CB 0.166 29.880 29.700 0.023 0.000 0.916 190 E HN 0.546 nan 8.360 nan 0.000 0.500 191 L N 0.268 121.452 121.223 -0.065 0.000 2.313 191 L HA 0.319 4.659 4.340 -0.000 0.000 0.268 191 L C 0.176 176.985 176.870 -0.103 0.000 1.010 191 L CA -1.064 53.696 54.840 -0.134 0.000 0.814 191 L CB 1.320 43.222 42.059 -0.262 0.000 1.304 191 L HN -0.075 nan 8.230 nan 0.000 0.441 192 D N 0.394 120.726 120.400 -0.114 0.000 2.345 192 D HA 0.150 4.790 4.640 -0.000 0.000 0.247 192 D C 0.730 176.984 176.300 -0.077 0.000 1.108 192 D CA 0.161 54.116 54.000 -0.075 0.000 0.894 192 D CB 2.133 42.902 40.800 -0.052 0.000 1.203 192 D HN 0.641 nan 8.370 nan 0.000 0.430 193 A N 3.005 125.788 122.820 -0.061 0.000 1.997 193 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 193 A C 2.135 179.683 177.584 -0.059 0.000 1.172 193 A CA 2.398 54.395 52.037 -0.066 0.000 0.645 193 A CB -0.685 18.276 19.000 -0.064 0.000 0.813 193 A HN 0.680 nan 8.150 nan 0.000 0.454 194 S N -0.368 115.306 115.700 -0.043 0.000 2.419 194 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 194 S C 1.686 176.271 174.600 -0.026 0.000 1.019 194 S CA 1.344 59.527 58.200 -0.029 0.000 0.982 194 S CB -0.967 62.230 63.200 -0.006 0.000 0.789 194 S HN 0.311 nan 8.310 nan 0.000 0.490 195 V N 3.116 123.015 119.914 -0.026 0.000 2.223 195 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 195 V C 3.176 179.318 176.094 0.080 0.000 1.045 195 V CA 2.240 64.558 62.300 0.030 0.000 1.000 195 V CB -1.757 29.998 31.823 -0.113 0.000 0.635 195 V HN 0.829 nan 8.190 nan 0.000 0.445 196 T N -1.212 113.369 114.554 0.046 0.000 3.023 196 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 196 T C 1.821 176.507 174.700 -0.024 0.000 1.093 196 T CA 1.059 63.199 62.100 0.066 0.000 1.129 196 T CB -0.306 68.528 68.868 -0.057 0.000 0.899 196 T HN 0.450 nan 8.240 nan 0.000 0.491 197 A N 2.060 124.846 122.820 -0.057 0.000 2.070 197 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 197 A C 2.514 180.067 177.584 -0.052 0.000 1.159 197 A CA 1.137 53.130 52.037 -0.074 0.000 0.656 197 A CB -0.687 18.273 19.000 -0.067 0.000 0.800 197 A HN 0.533 nan 8.150 nan 0.000 0.453 198 R N -0.763 119.718 120.500 -0.031 0.000 2.117 198 R HA -0.083 4.257 4.340 -0.000 0.000 0.243 198 R C -0.019 176.238 176.300 -0.071 0.000 1.143 198 R CA 1.144 57.220 56.100 -0.041 0.000 0.968 198 R CB -0.389 29.885 30.300 -0.043 0.000 0.863 198 R HN 0.330 nan 8.270 nan 0.000 0.444 199 V N 3.971 123.862 119.914 -0.037 0.000 2.348 199 V HA 0.176 4.296 4.120 -0.000 0.000 0.270 199 V C -1.817 174.236 176.094 -0.069 0.000 1.037 199 V CA -1.759 60.479 62.300 -0.104 0.000 0.872 199 V CB 1.094 32.929 31.823 0.019 0.000 1.002 199 V HN 0.114 nan 8.190 nan 0.000 0.464 200 P HA 0.257 nan 4.420 nan 0.000 0.274 200 P C -0.280 176.954 177.300 -0.109 0.000 1.246 200 P CA -0.104 62.926 63.100 -0.117 0.000 0.795 200 P CB 0.965 32.590 31.700 -0.125 0.000 1.006 201 T N -0.655 113.827 114.554 -0.120 0.000 2.895 201 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 201 T C -0.116 174.530 174.700 -0.089 0.000 1.014 201 T CA -0.897 61.119 62.100 -0.140 0.000 1.037 201 T CB 1.246 69.958 68.868 -0.260 0.000 1.006 201 T HN 0.371 nan 8.240 nan 0.000 0.468 202 R N 1.123 121.605 120.500 -0.029 0.000 2.686 202 R HA 0.533 4.873 4.340 -0.000 0.000 0.283 202 R C 0.894 177.281 176.300 0.144 0.000 0.978 202 R CA -0.755 55.358 56.100 0.022 0.000 0.897 202 R CB 1.777 32.058 30.300 -0.032 0.000 1.192 202 R HN 0.907 nan 8.270 nan 0.000 0.457 203 T N -2.787 111.834 114.554 0.111 0.000 3.060 203 T HA -0.011 4.339 4.350 -0.000 0.000 0.249 203 T C 0.767 175.434 174.700 -0.056 0.000 1.079 203 T CA -0.099 62.043 62.100 0.071 0.000 1.013 203 T CB -0.288 68.603 68.868 0.038 0.000 0.975 203 T HN 0.582 nan 8.240 nan 0.000 0.518 204 N N 2.031 120.695 118.700 -0.060 0.000 2.443 204 N HA 0.213 4.953 4.740 -0.000 0.000 0.294 204 N C 0.420 175.882 175.510 -0.080 0.000 1.289 204 N CA -0.886 52.106 53.050 -0.096 0.000 0.966 204 N CB 0.350 38.783 38.487 -0.090 0.000 1.122 204 N HN 0.165 nan 8.380 nan 0.000 0.569 205 R N -1.739 118.712 120.500 -0.083 0.000 2.577 205 R HA 0.198 4.538 4.340 -0.000 0.000 0.344 205 R C -0.635 175.622 176.300 -0.072 0.000 1.037 205 R CA -0.508 55.548 56.100 -0.074 0.000 1.102 205 R CB -0.101 30.155 30.300 -0.073 0.000 1.313 205 R HN 0.562 nan 8.270 nan 0.000 0.561 206 D N 2.160 122.515 120.400 -0.074 0.000 2.417 206 D HA -0.044 4.596 4.640 -0.000 0.000 0.250 206 D C 0.391 176.639 176.300 -0.087 0.000 1.166 206 D CA 0.300 54.253 54.000 -0.078 0.000 0.881 206 D CB 0.825 41.578 40.800 -0.079 0.000 1.164 206 D HN 0.207 nan 8.370 nan 0.000 0.467 207 N N 2.695 121.342 118.700 -0.089 0.000 2.184 207 N HA 0.001 4.741 4.740 -0.000 0.000 0.206 207 N C -0.148 175.295 175.510 -0.111 0.000 1.151 207 N CA -0.327 52.664 53.050 -0.098 0.000 0.878 207 N CB 0.060 38.492 38.487 -0.092 0.000 1.014 207 N HN 0.178 nan 8.380 nan 0.000 0.512 208 R N -0.022 120.412 120.500 -0.110 0.000 2.590 208 R HA 0.063 4.403 4.340 -0.000 0.000 0.274 208 R C 0.381 176.593 176.300 -0.147 0.000 1.061 208 R CA -0.417 55.614 56.100 -0.115 0.000 1.081 208 R CB 0.381 30.631 30.300 -0.083 0.000 0.984 208 R HN 0.013 nan 8.270 nan 0.000 0.448 209 Y N 1.711 121.775 120.300 -0.395 0.000 2.242 209 Y HA -0.035 4.515 4.550 -0.000 0.000 0.291 209 Y C -0.027 175.411 175.900 -0.769 0.000 1.137 209 Y CA 1.234 58.943 58.100 -0.651 0.000 1.181 209 Y CB 0.321 38.244 38.460 -0.895 0.000 0.989 209 Y HN 0.391 nan 8.280 nan 0.000 0.527 210 F N -1.925 117.978 119.950 -0.079 0.000 2.508 210 F HA 0.564 5.091 4.527 -0.000 0.000 0.325 210 F C 0.652 176.374 175.800 -0.130 0.000 1.090 210 F CA -0.653 57.243 58.000 -0.173 0.000 0.945 210 F CB 1.495 40.343 39.000 -0.254 0.000 1.156 210 F HN -0.224 nan 8.300 nan 0.000 0.463 211 A N 0.607 123.460 122.820 0.055 0.000 2.465 211 A HA 0.256 4.576 4.320 -0.000 0.000 0.255 211 A C -0.224 177.344 177.584 -0.026 0.000 1.274 211 A CA -0.349 51.681 52.037 -0.012 0.000 0.920 211 A CB -0.751 18.222 19.000 -0.045 0.000 1.033 211 A HN 0.697 nan 8.150 nan 0.000 0.516 212 D N 0.015 120.423 120.400 0.013 0.000 2.419 212 D HA 0.173 4.812 4.640 -0.000 0.000 0.236 212 D C 1.341 177.542 176.300 -0.165 0.000 1.165 212 D CA 0.727 54.696 54.000 -0.051 0.000 0.882 212 D CB 0.714 41.505 40.800 -0.015 0.000 1.201 212 D HN 0.147 nan 8.370 nan 0.000 0.443 213 T N 0.355 114.737 114.554 -0.287 0.000 2.777 213 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 213 T C 0.332 174.567 174.700 -0.774 0.000 1.040 213 T CA 1.224 62.973 62.100 -0.584 0.000 1.141 213 T CB -0.241 68.102 68.868 -0.875 0.000 0.868 213 T HN 0.358 nan 8.240 nan 0.000 0.444 214 Y N 1.627 121.734 120.300 -0.322 0.000 2.402 214 Y HA 0.502 5.052 4.550 -0.000 0.000 0.332 214 Y C 0.106 175.770 175.900 -0.394 0.000 0.960 214 Y CA -1.010 56.757 58.100 -0.555 0.000 1.228 214 Y CB 0.701 38.587 38.460 -0.956 0.000 1.120 214 Y HN 0.014 nan 8.280 nan 0.000 0.491 215 Q N 3.106 122.816 119.800 -0.151 0.000 2.347 215 Q HA 0.834 5.174 4.340 -0.000 0.000 0.265 215 Q C -1.095 174.987 176.000 0.136 0.000 1.024 215 Q CA -0.786 55.029 55.803 0.020 0.000 0.731 215 Q CB 2.146 30.908 28.738 0.040 0.000 1.245 215 Q HN 0.779 nan 8.270 nan 0.000 0.472 216 A N 2.762 125.770 122.820 0.314 0.000 2.608 216 A HA 0.727 5.047 4.320 -0.000 0.000 0.292 216 A C -1.404 176.596 177.584 0.694 0.000 1.066 216 A CA -0.765 51.552 52.037 0.467 0.000 0.676 216 A CB 1.517 20.768 19.000 0.419 0.000 1.277 216 A HN 0.510 nan 8.150 nan 0.000 0.413 217 M N 1.324 121.267 119.600 0.571 0.000 2.363 217 M HA 0.382 4.862 4.480 -0.000 0.000 0.343 217 M C -2.541 173.871 176.300 0.187 0.000 1.165 217 M CA -2.518 53.009 55.300 0.377 0.000 1.046 217 M CB 0.700 33.408 32.600 0.179 0.000 1.648 217 M HN 0.271 nan 8.290 nan 0.000 0.452 218 P HA -0.054 nan 4.420 nan 0.000 0.260 218 P C 0.952 178.010 177.300 -0.402 0.000 1.185 218 P CA -0.025 62.717 63.100 -0.598 0.000 0.763 218 P CB 0.148 31.386 31.700 -0.770 0.000 0.776 219 L N 4.812 125.780 121.223 -0.426 0.000 2.051 219 L HA -0.216 4.124 4.340 -0.000 0.000 0.214 219 L C 1.305 177.860 176.870 -0.524 0.000 1.076 219 L CA 2.168 56.739 54.840 -0.448 0.000 0.758 219 L CB -0.880 40.831 42.059 -0.580 0.000 0.890 219 L HN 0.497 nan 8.230 nan 0.000 0.433 220 H N -0.821 118.146 119.070 -0.171 0.000 2.475 220 H HA 0.535 5.091 4.556 -0.000 0.000 0.276 220 H C 0.818 176.062 175.328 -0.139 0.000 1.126 220 H CA 0.370 56.351 56.048 -0.112 0.000 1.023 220 H CB -0.375 29.337 29.762 -0.083 0.000 1.669 220 H HN 0.347 nan 8.280 nan 0.000 0.573 221 G N 0.034 108.740 108.800 -0.156 0.000 2.690 221 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.686 221 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.686 221 G C 0.142 174.897 174.900 -0.241 0.000 1.277 221 G CA -0.496 44.483 45.100 -0.202 0.000 0.799 221 G HN 0.277 nan 8.290 nan 0.000 0.613 222 Y N 0.537 120.781 120.300 -0.095 0.000 2.181 222 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 222 Y C 3.393 179.320 175.900 0.045 0.000 1.146 222 Y CA 2.341 60.408 58.100 -0.055 0.000 1.164 222 Y CB -0.486 38.002 38.460 0.047 0.000 0.982 222 Y HN 0.674 nan 8.280 nan 0.000 0.515 223 T N 0.174 114.815 114.554 0.146 0.000 2.665 223 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 223 T C 1.994 176.745 174.700 0.086 0.000 1.035 223 T CA 1.466 63.633 62.100 0.113 0.000 1.151 223 T CB -0.186 68.636 68.868 -0.077 0.000 0.862 223 T HN 0.230 nan 8.240 nan 0.000 0.438 224 R N 0.563 121.068 120.500 0.008 0.000 2.081 224 R HA 0.035 4.375 4.340 -0.000 0.000 0.235 224 R C 2.467 178.731 176.300 -0.061 0.000 1.131 224 R CA 1.063 57.150 56.100 -0.021 0.000 0.960 224 R CB -0.763 29.527 30.300 -0.017 0.000 0.856 224 R HN 0.470 nan 8.270 nan 0.000 0.436 225 M N -0.324 119.202 119.600 -0.123 0.000 2.086 225 M HA -0.155 4.325 4.480 -0.000 0.000 0.261 225 M C 1.789 177.946 176.300 -0.239 0.000 1.067 225 M CA 1.754 56.921 55.300 -0.221 0.000 1.116 225 M CB -0.193 32.192 32.600 -0.359 0.000 1.348 225 M HN -0.011 nan 8.290 nan 0.000 0.407 226 F N 0.854 120.707 119.950 -0.163 0.000 2.134 226 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 226 F C 2.578 178.264 175.800 -0.189 0.000 1.097 226 F CA 1.702 59.576 58.000 -0.209 0.000 1.264 226 F CB -0.415 38.471 39.000 -0.190 0.000 1.001 226 F HN 0.276 nan 8.300 nan 0.000 0.479 227 Q N -0.052 119.779 119.800 0.053 0.000 2.096 227 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 227 Q C 1.920 177.878 176.000 -0.070 0.000 0.982 227 Q CA 1.519 57.318 55.803 -0.007 0.000 0.850 227 Q CB -0.336 28.400 28.738 -0.003 0.000 0.901 227 Q HN 0.369 nan 8.270 nan 0.000 0.422 228 N N 0.413 119.054 118.700 -0.098 0.000 2.166 228 N HA -0.134 4.606 4.740 -0.000 0.000 0.186 228 N C 1.577 176.920 175.510 -0.279 0.000 1.019 228 N CA 1.074 54.052 53.050 -0.119 0.000 0.856 228 N CB -0.166 38.291 38.487 -0.050 0.000 0.993 228 N HN 0.245 nan 8.380 nan 0.000 0.426 229 M N 0.063 119.387 119.600 -0.461 0.000 2.229 229 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 229 M C 0.711 176.747 176.300 -0.439 0.000 1.063 229 M CA 1.239 56.048 55.300 -0.818 0.000 1.114 229 M CB 0.178 32.336 32.600 -0.737 0.000 1.387 229 M HN 0.014 nan 8.290 nan 0.000 0.420 230 L N -0.753 120.332 121.223 -0.231 0.000 2.741 230 L HA 0.161 4.501 4.340 -0.000 0.000 0.237 230 L C 1.861 178.671 176.870 -0.100 0.000 1.178 230 L CA -0.234 54.522 54.840 -0.140 0.000 0.973 230 L CB -0.266 41.739 42.059 -0.090 0.000 1.255 230 L HN 0.255 nan 8.230 nan 0.000 0.498 231 S N -1.899 113.735 115.700 -0.110 0.000 2.481 231 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 231 S C 1.222 175.798 174.600 -0.040 0.000 0.996 231 S CA 0.183 58.344 58.200 -0.064 0.000 0.942 231 S CB -0.158 63.007 63.200 -0.058 0.000 0.768 231 S HN 0.393 nan 8.310 nan 0.000 0.520 232 S N 2.788 118.461 115.700 -0.044 0.000 2.563 232 S HA 0.189 4.659 4.470 -0.000 0.000 0.284 232 S C -1.725 172.877 174.600 0.004 0.000 1.331 232 S CA -0.987 57.204 58.200 -0.015 0.000 1.047 232 S CB 0.608 63.800 63.200 -0.013 0.000 0.859 232 S HN 0.145 nan 8.310 nan 0.000 0.514 233 P HA 0.094 nan 4.420 nan 0.000 0.233 233 P C 0.422 177.756 177.300 0.055 0.000 1.167 233 P CA 0.505 63.624 63.100 0.032 0.000 0.770 233 P CB 0.035 31.752 31.700 0.028 0.000 0.837 234 N N -0.476 118.260 118.700 0.061 0.000 2.398 234 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 234 N C 0.359 175.940 175.510 0.118 0.000 1.122 234 N CA 0.379 53.487 53.050 0.098 0.000 0.866 234 N CB 0.051 38.594 38.487 0.095 0.000 0.970 234 N HN 0.255 nan 8.380 nan 0.000 0.462 235 I N 1.395 122.006 120.570 0.069 0.000 2.330 235 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 235 I C -0.227 175.912 176.117 0.038 0.000 1.001 235 I CA -0.810 60.513 61.300 0.038 0.000 1.193 235 I CB 1.056 39.046 38.000 -0.016 0.000 1.345 235 I HN -0.393 nan 8.210 nan 0.000 0.461 236 K N 6.120 126.539 120.400 0.031 0.000 2.185 236 K HA 0.581 4.901 4.320 -0.000 0.000 0.269 236 K C -0.655 175.903 176.600 -0.069 0.000 0.987 236 K CA -0.756 55.542 56.287 0.018 0.000 0.865 236 K CB 2.582 35.146 32.500 0.107 0.000 1.090 236 K HN 0.278 nan 8.250 nan 0.000 0.450 237 V N 3.691 123.575 119.914 -0.049 0.000 2.435 237 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 237 V C -0.139 175.914 176.094 -0.069 0.000 1.030 237 V CA -0.798 61.456 62.300 -0.076 0.000 0.881 237 V CB 1.542 33.326 31.823 -0.065 0.000 0.983 237 V HN 0.721 nan 8.190 nan 0.000 0.445 238 M N 5.756 125.300 119.600 -0.092 0.000 2.259 238 M HA 0.652 5.132 4.480 -0.000 0.000 0.304 238 M C -1.641 174.604 176.300 -0.092 0.000 1.019 238 M CA -0.287 54.968 55.300 -0.074 0.000 0.922 238 M CB 1.504 34.062 32.600 -0.070 0.000 1.600 238 M HN 0.531 nan 8.290 nan 0.000 0.433 239 L N 2.973 124.148 121.223 -0.080 0.000 2.301 239 L HA 0.547 4.887 4.340 -0.000 0.000 0.264 239 L C 0.486 177.307 176.870 -0.081 0.000 1.016 239 L CA -0.957 53.820 54.840 -0.104 0.000 0.821 239 L CB 1.681 43.675 42.059 -0.109 0.000 1.346 239 L HN 0.925 nan 8.230 nan 0.000 0.429 240 N N -0.058 118.584 118.700 -0.097 0.000 2.741 240 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 240 N C -0.987 174.494 175.510 -0.049 0.000 1.115 240 N CA 1.138 54.148 53.050 -0.068 0.000 0.724 240 N CB -0.588 37.871 38.487 -0.046 0.000 1.090 240 N HN 0.782 nan 8.380 nan 0.000 0.558 241 T N 0.182 114.702 114.554 -0.056 0.000 2.949 241 T HA 0.132 4.481 4.350 -0.000 0.000 0.300 241 T C -1.076 173.604 174.700 -0.033 0.000 0.988 241 T CA -0.771 61.307 62.100 -0.037 0.000 0.993 241 T CB 1.625 70.476 68.868 -0.029 0.000 0.984 241 T HN 0.119 nan 8.240 nan 0.000 0.442 242 D N 1.951 122.333 120.400 -0.029 0.000 2.390 242 D HA 0.023 4.662 4.640 -0.000 0.000 0.249 242 D C 1.243 177.519 176.300 -0.039 0.000 1.144 242 D CA -0.312 53.682 54.000 -0.009 0.000 0.880 242 D CB 0.769 41.544 40.800 -0.042 0.000 1.182 242 D HN 0.740 nan 8.370 nan 0.000 0.451 243 Y N 3.951 124.199 120.300 -0.085 0.000 2.298 243 Y HA -0.198 4.352 4.550 -0.000 0.000 0.287 243 Y C 1.982 177.802 175.900 -0.134 0.000 1.164 243 Y CA 0.987 59.018 58.100 -0.115 0.000 1.229 243 Y CB -0.200 38.203 38.460 -0.095 0.000 0.977 243 Y HN 0.315 nan 8.280 nan 0.000 0.538 244 R N 0.909 120.833 120.500 -0.960 0.000 2.096 244 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 244 R C 1.722 177.768 176.300 -0.424 0.000 1.127 244 R CA 1.649 57.261 56.100 -0.815 0.000 0.968 244 R CB -0.317 29.572 30.300 -0.685 0.000 0.861 244 R HN 0.602 nan 8.270 nan 0.000 0.440 245 E N 0.486 120.520 120.200 -0.276 0.000 2.516 245 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 245 E C 1.399 177.899 176.600 -0.166 0.000 1.069 245 E CA 0.779 57.091 56.400 -0.147 0.000 0.876 245 E CB 0.127 29.796 29.700 -0.051 0.000 0.843 245 E HN 0.577 nan 8.360 nan 0.000 0.530 246 I N -5.750 114.615 120.570 -0.341 0.000 4.983 246 I HA 0.319 4.489 4.170 -0.000 0.000 0.346 246 I C 1.792 177.558 176.117 -0.585 0.000 1.261 246 I CA -0.153 60.848 61.300 -0.498 0.000 1.406 246 I CB 0.317 38.275 38.000 -0.070 0.000 1.529 246 I HN -0.123 nan 8.210 nan 0.000 0.524 247 A N 1.089 123.697 122.820 -0.353 0.000 2.259 247 A HA -0.068 4.252 4.320 -0.000 0.000 0.212 247 A C 1.380 178.887 177.584 -0.127 0.000 1.178 247 A CA 1.612 53.600 52.037 -0.082 0.000 0.734 247 A CB -0.611 18.380 19.000 -0.014 0.000 0.774 247 A HN 0.463 nan 8.150 nan 0.000 0.481 248 D N -1.516 118.587 120.400 -0.495 0.000 2.360 248 D HA 0.163 4.803 4.640 -0.000 0.000 0.210 248 D C 0.554 176.710 176.300 -0.241 0.000 1.047 248 D CA 0.626 54.406 54.000 -0.367 0.000 0.854 248 D CB 0.125 40.729 40.800 -0.327 0.000 0.936 248 D HN 0.712 nan 8.370 nan 0.000 0.514 249 F N -1.855 118.136 119.950 0.068 0.000 3.031 249 F HA 0.388 4.915 4.527 -0.000 0.000 0.365 249 F C 0.203 176.063 175.800 0.099 0.000 1.128 249 F CA -0.587 57.448 58.000 0.058 0.000 1.068 249 F CB 0.144 39.166 39.000 0.037 0.000 1.280 249 F HN -0.304 nan 8.300 nan 0.000 0.529 250 I N 4.239 124.963 120.570 0.256 0.000 2.307 250 I HA 0.362 4.531 4.170 -0.000 0.000 0.289 250 I C -2.438 173.908 176.117 0.381 0.000 1.021 250 I CA -2.073 59.437 61.300 0.350 0.000 1.224 250 I CB 1.149 39.361 38.000 0.353 0.000 1.376 250 I HN -0.237 nan 8.210 nan 0.000 0.470 251 P HA 0.092 nan 4.420 nan 0.000 0.265 251 P C -1.065 176.410 177.300 0.290 0.000 1.222 251 P CA 0.249 63.434 63.100 0.142 0.000 0.767 251 P CB -0.125 31.623 31.700 0.079 0.000 0.801 252 F N 0.498 120.518 119.950 0.118 0.000 2.581 252 F HA 0.464 4.991 4.527 -0.000 0.000 0.311 252 F C 0.807 176.632 175.800 0.041 0.000 1.113 252 F CA -1.006 57.063 58.000 0.117 0.000 0.935 252 F CB 0.990 40.059 39.000 0.115 0.000 1.232 252 F HN 0.025 nan 8.300 nan 0.000 0.445 253 Q N 1.253 121.127 119.800 0.122 0.000 1.916 253 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 253 Q C -0.055 176.022 176.000 0.129 0.000 0.983 253 Q CA 1.680 57.497 55.803 0.024 0.000 0.846 253 Q CB -0.411 28.311 28.738 -0.026 0.000 0.909 253 Q HN 0.847 nan 8.270 nan 0.000 0.427 254 H N -0.866 118.184 119.070 -0.033 0.000 2.533 254 H HA 0.522 5.078 4.556 -0.000 0.000 0.343 254 H C -0.940 174.498 175.328 0.183 0.000 1.160 254 H CA -0.470 55.579 56.048 0.002 0.000 1.218 254 H CB 1.164 30.760 29.762 -0.277 0.000 1.566 254 H HN 0.083 nan 8.280 nan 0.000 0.522 255 M N 5.084 124.536 119.600 -0.246 0.000 2.383 255 M HA 0.442 4.921 4.480 -0.000 0.000 0.325 255 M C -1.695 174.523 176.300 -0.136 0.000 1.092 255 M CA -0.679 54.525 55.300 -0.160 0.000 0.961 255 M CB 1.054 33.550 32.600 -0.174 0.000 1.672 255 M HN 0.567 nan 8.290 nan 0.000 0.438 256 I N 4.734 125.288 120.570 -0.027 0.000 2.362 256 I HA 0.296 4.466 4.170 -0.000 0.000 0.289 256 I C -1.635 174.367 176.117 -0.190 0.000 0.994 256 I CA -0.753 60.518 61.300 -0.049 0.000 1.158 256 I CB 1.486 39.507 38.000 0.034 0.000 1.315 256 I HN 0.652 nan 8.210 nan 0.000 0.451 257 Y N 5.459 125.456 120.300 -0.505 0.000 2.352 257 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 257 Y C 0.789 176.422 175.900 -0.445 0.000 0.992 257 Y CA -0.581 57.137 58.100 -0.636 0.000 1.100 257 Y CB 1.760 39.546 38.460 -1.124 0.000 1.192 257 Y HN 0.601 nan 8.280 nan 0.000 0.458 258 T N 1.267 115.309 114.554 -0.853 0.000 3.200 258 T HA 0.464 4.814 4.350 -0.000 0.000 0.284 258 T C 0.478 174.784 174.700 -0.657 0.000 1.009 258 T CA 0.082 61.857 62.100 -0.542 0.000 0.907 258 T CB -0.391 68.299 68.868 -0.296 0.000 1.120 258 T HN 0.746 nan 8.240 nan 0.000 0.534 259 G N 1.807 109.807 108.800 -1.333 0.000 2.568 259 G HA2 0.653 4.613 3.960 -0.000 0.000 0.293 259 G HA3 0.653 4.613 3.960 -0.000 0.000 0.293 259 G C -2.965 171.813 174.900 -0.203 0.000 1.347 259 G CA -2.143 42.497 45.100 -0.766 0.000 1.039 259 G HN 0.103 nan 8.290 nan 0.000 0.523 260 P HA 0.085 nan 4.420 nan 0.000 0.263 260 P C 1.315 178.851 177.300 0.393 0.000 1.195 260 P CA -0.246 62.906 63.100 0.086 0.000 0.762 260 P CB 1.006 32.651 31.700 -0.093 0.000 0.799 261 V N 2.029 122.219 119.914 0.460 0.000 2.261 261 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 261 V C 1.836 178.024 176.094 0.157 0.000 1.047 261 V CA 2.266 64.836 62.300 0.449 0.000 1.015 261 V CB -1.614 30.481 31.823 0.454 0.000 0.642 261 V HN 0.453 nan 8.190 nan 0.000 0.446 262 D N 2.572 122.846 120.400 -0.211 0.000 2.133 262 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 262 D C 2.011 178.046 176.300 -0.443 0.000 0.997 262 D CA 2.162 55.804 54.000 -0.596 0.000 0.840 262 D CB -0.736 39.954 40.800 -0.182 0.000 0.947 262 D HN 0.578 nan 8.370 nan 0.000 0.452 263 A N -0.141 122.433 122.820 -0.409 0.000 1.933 263 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 263 A C 2.118 179.439 177.584 -0.438 0.000 1.175 263 A CA 1.139 52.685 52.037 -0.819 0.000 0.628 263 A CB -1.258 17.663 19.000 -0.133 0.000 0.814 263 A HN 0.286 nan 8.150 nan 0.000 0.444 264 F N -0.887 118.856 119.950 -0.346 0.000 2.269 264 F HA -0.027 4.500 4.527 -0.000 0.000 0.301 264 F C 0.757 176.176 175.800 -0.635 0.000 1.082 264 F CA 1.071 58.737 58.000 -0.556 0.000 1.360 264 F CB 0.006 38.495 39.000 -0.853 0.000 1.041 264 F HN 0.179 nan 8.300 nan 0.000 0.512 265 F N 0.695 120.638 119.950 -0.011 0.000 2.850 265 F HA 0.214 4.741 4.527 -0.000 0.000 0.306 265 F C 0.302 176.017 175.800 -0.142 0.000 1.162 265 F CA -0.689 57.299 58.000 -0.020 0.000 1.327 265 F CB -0.534 38.576 39.000 0.184 0.000 0.953 265 F HN -0.167 nan 8.300 nan 0.000 0.507 266 D N 0.398 120.656 120.400 -0.238 0.000 2.737 266 D HA -0.290 4.350 4.640 -0.000 0.000 0.233 266 D C 0.176 176.452 176.300 -0.040 0.000 1.155 266 D CA 0.924 54.770 54.000 -0.256 0.000 0.667 266 D CB -1.482 39.269 40.800 -0.082 0.000 1.060 266 D HN 0.416 nan 8.370 nan 0.000 0.427 267 F N -3.093 116.988 119.950 0.218 0.000 3.079 267 F HA -0.385 4.141 4.527 -0.000 0.000 0.274 267 F C 2.389 178.311 175.800 0.205 0.000 0.940 267 F CA 0.553 58.714 58.000 0.268 0.000 0.932 267 F CB -2.774 36.331 39.000 0.174 0.000 0.891 267 F HN 0.454 nan 8.300 nan 0.000 0.722 268 C N -2.431 116.972 119.300 0.172 0.000 2.410 268 C HA -0.178 4.282 4.460 -0.000 0.000 0.281 268 C C 2.123 177.056 174.990 -0.096 0.000 1.318 268 C CA 1.132 60.102 59.018 -0.080 0.000 1.776 268 C CB -1.220 26.315 27.740 -0.341 0.000 1.942 268 C HN 0.545 nan 8.230 nan 0.000 0.508 269 Y N 2.252 122.606 120.300 0.091 0.000 2.458 269 Y HA 0.486 5.036 4.550 -0.000 0.000 0.256 269 Y C 1.508 177.489 175.900 0.135 0.000 1.159 269 Y CA 0.013 58.099 58.100 -0.023 0.000 1.261 269 Y CB -0.601 37.649 38.460 -0.351 0.000 1.119 269 Y HN 0.712 nan 8.280 nan 0.000 0.524 270 G N 0.482 109.518 108.800 0.394 0.000 2.497 270 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.686 270 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.686 270 G C -1.243 173.906 174.900 0.416 0.000 1.288 270 G CA -1.323 43.973 45.100 0.327 0.000 0.899 270 G HN 0.064 nan 8.290 nan 0.000 0.608 271 K N 0.394 120.942 120.400 0.247 0.000 2.378 271 K HA 0.455 4.775 4.320 -0.000 0.000 0.288 271 K C 0.667 177.419 176.600 0.253 0.000 1.057 271 K CA -0.428 55.984 56.287 0.208 0.000 0.971 271 K CB 0.404 32.913 32.500 0.014 0.000 0.975 271 K HN 0.575 nan 8.250 nan 0.000 0.475 272 L N 7.859 129.265 121.223 0.305 0.000 2.361 272 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 272 L C -2.021 174.976 176.870 0.211 0.000 1.113 272 L CA -2.022 52.937 54.840 0.197 0.000 0.849 272 L CB 0.905 43.010 42.059 0.078 0.000 1.155 272 L HN 0.609 nan 8.230 nan 0.000 0.452 273 P HA 0.077 nan 4.420 nan 0.000 0.265 273 P C -1.540 175.843 177.300 0.138 0.000 1.222 273 P CA 0.515 63.724 63.100 0.182 0.000 0.767 273 P CB 0.136 31.935 31.700 0.166 0.000 0.801 274 Y N 2.059 122.509 120.300 0.250 0.000 2.446 274 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 274 Y C 0.895 176.909 175.900 0.189 0.000 0.984 274 Y CA -0.971 57.266 58.100 0.230 0.000 1.058 274 Y CB 1.810 40.378 38.460 0.180 0.000 1.220 274 Y HN 0.147 nan 8.280 nan 0.000 0.455 275 R N 1.216 121.930 120.500 0.357 0.000 2.410 275 R HA 0.569 4.909 4.340 -0.000 0.000 0.288 275 R C -0.379 176.102 176.300 0.302 0.000 1.051 275 R CA -0.089 56.156 56.100 0.242 0.000 1.021 275 R CB 1.243 31.569 30.300 0.043 0.000 1.032 275 R HN 0.692 nan 8.270 nan 0.000 0.481 276 S N 2.454 118.287 115.700 0.221 0.000 2.798 276 S HA 0.794 5.264 4.470 -0.000 0.000 0.312 276 S C -1.300 173.481 174.600 0.301 0.000 1.122 276 S CA -0.721 57.651 58.200 0.287 0.000 0.949 276 S CB 0.634 63.914 63.200 0.134 0.000 1.235 276 S HN 0.418 nan 8.310 nan 0.000 0.552 277 L N 1.090 122.538 121.223 0.375 0.000 2.465 277 L HA 0.560 4.900 4.340 -0.000 0.000 0.257 277 L C -0.992 175.846 176.870 -0.053 0.000 0.988 277 L CA -0.545 54.322 54.840 0.044 0.000 0.827 277 L CB 2.262 44.180 42.059 -0.235 0.000 1.397 277 L HN 0.671 nan 8.230 nan 0.000 0.410 278 E N 1.369 121.458 120.200 -0.185 0.000 2.199 278 E HA 0.535 4.885 4.350 -0.000 0.000 0.265 278 E C -1.799 174.706 176.600 -0.158 0.000 0.882 278 E CA -0.556 55.800 56.400 -0.072 0.000 0.759 278 E CB 1.406 31.117 29.700 0.019 0.000 1.148 278 E HN 0.313 nan 8.360 nan 0.000 0.412 279 F N 2.856 122.933 119.950 0.212 0.000 2.443 279 F HA 0.496 5.023 4.527 -0.000 0.000 0.335 279 F C 0.415 176.308 175.800 0.155 0.000 1.104 279 F CA -0.814 57.280 58.000 0.157 0.000 1.013 279 F CB 1.506 40.581 39.000 0.124 0.000 1.136 279 F HN 0.218 nan 8.300 nan 0.000 0.470 280 R N 2.727 123.401 120.500 0.289 0.000 2.388 280 R HA 0.332 4.671 4.340 -0.000 0.000 0.314 280 R C -1.156 175.225 176.300 0.135 0.000 0.959 280 R CA -0.740 55.508 56.100 0.247 0.000 0.851 280 R CB 1.249 31.723 30.300 0.290 0.000 1.168 280 R HN 0.673 nan 8.270 nan 0.000 0.472 281 H N 2.261 121.455 119.070 0.207 0.000 2.467 281 H HA 0.306 4.862 4.556 -0.000 0.000 0.326 281 H C -0.335 175.070 175.328 0.129 0.000 1.094 281 H CA -0.234 55.915 56.048 0.168 0.000 1.253 281 H CB 2.047 31.876 29.762 0.112 0.000 1.439 281 H HN 0.487 nan 8.280 nan 0.000 0.479 282 E N 1.401 121.736 120.200 0.224 0.000 2.317 282 E HA 0.322 4.672 4.350 -0.000 0.000 0.270 282 E C -0.842 175.811 176.600 0.089 0.000 0.885 282 E CA -0.846 55.630 56.400 0.127 0.000 0.760 282 E CB 2.464 32.272 29.700 0.180 0.000 1.227 282 E HN 0.405 nan 8.360 nan 0.000 0.434 283 T N 1.666 116.187 114.554 -0.055 0.000 2.807 283 T HA 0.428 4.778 4.350 -0.000 0.000 0.279 283 T C -1.158 173.424 174.700 -0.197 0.000 0.993 283 T CA -0.690 61.384 62.100 -0.043 0.000 0.970 283 T CB 0.567 69.409 68.868 -0.043 0.000 0.950 283 T HN 0.323 nan 8.240 nan 0.000 0.441 284 H N 0.735 119.804 119.070 -0.001 0.000 2.572 284 H HA 0.353 4.909 4.556 -0.000 0.000 0.359 284 H C -0.361 174.971 175.328 0.007 0.000 1.134 284 H CA -0.818 55.236 56.048 0.011 0.000 1.187 284 H CB 1.163 30.934 29.762 0.015 0.000 1.597 284 H HN 0.420 nan 8.280 nan 0.000 0.524 285 D N 1.488 121.966 120.400 0.131 0.000 2.885 285 D HA 0.076 4.716 4.640 -0.000 0.000 0.234 285 D C -0.486 175.884 176.300 0.116 0.000 1.129 285 D CA 0.323 54.390 54.000 0.110 0.000 0.991 285 D CB -0.227 40.635 40.800 0.104 0.000 1.137 285 D HN 0.471 nan 8.370 nan 0.000 0.459 286 T N -1.222 113.395 114.554 0.104 0.000 2.894 286 T HA 0.180 4.530 4.350 -0.000 0.000 0.309 286 T C 0.854 175.590 174.700 0.060 0.000 1.208 286 T CA -0.572 61.576 62.100 0.080 0.000 1.016 286 T CB 1.491 70.397 68.868 0.063 0.000 1.192 286 T HN -0.008 nan 8.240 nan 0.000 0.491 287 E N 0.801 121.033 120.200 0.054 0.000 2.106 287 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 287 E C 0.550 177.150 176.600 0.001 0.000 0.984 287 E CA 0.810 57.233 56.400 0.038 0.000 0.806 287 E CB 0.298 30.022 29.700 0.039 0.000 0.750 287 E HN 0.550 nan 8.360 nan 0.000 0.458 288 Q N -0.285 119.515 119.800 0.001 0.000 2.345 288 Q HA 0.218 4.558 4.340 -0.000 0.000 0.275 288 Q C -0.571 175.433 176.000 0.006 0.000 1.063 288 Q CA -0.293 55.506 55.803 -0.007 0.000 0.819 288 Q CB 1.765 30.497 28.738 -0.011 0.000 1.356 288 Q HN 0.054 nan 8.270 nan 0.000 0.418 289 L N 2.914 124.144 121.223 0.011 0.000 2.586 289 L HA 0.455 4.795 4.340 -0.000 0.000 0.204 289 L C -0.621 176.233 176.870 -0.026 0.000 1.053 289 L CA 0.731 55.541 54.840 -0.050 0.000 0.856 289 L CB 0.821 42.790 42.059 -0.150 0.000 1.192 289 L HN 0.628 nan 8.230 nan 0.000 0.484 290 L N -0.026 121.210 121.223 0.021 0.000 2.334 290 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 290 L C -1.666 175.195 176.870 -0.016 0.000 1.018 290 L CA -1.713 53.097 54.840 -0.051 0.000 0.811 290 L CB 0.761 42.716 42.059 -0.173 0.000 1.271 290 L HN -0.179 nan 8.230 nan 0.000 0.443 291 P HA -0.004 nan 4.420 nan 0.000 0.227 291 P C 0.130 177.334 177.300 -0.160 0.000 1.161 291 P CA 0.716 63.782 63.100 -0.057 0.000 0.788 291 P CB 0.260 31.919 31.700 -0.069 0.000 0.822 292 T N -6.340 107.972 114.554 -0.403 0.000 2.654 292 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 292 T C 1.395 175.585 174.700 -0.849 0.000 1.062 292 T CA -0.159 61.612 62.100 -0.548 0.000 1.041 292 T CB 0.794 69.461 68.868 -0.335 0.000 1.417 292 T HN -0.107 nan 8.240 nan 0.000 0.510 293 G N 0.038 108.536 108.800 -0.504 0.000 2.408 293 G HA2 0.290 4.250 3.960 -0.000 0.000 0.217 293 G HA3 0.290 4.250 3.960 -0.000 0.000 0.217 293 G C 0.293 175.085 174.900 -0.181 0.000 1.150 293 G CA 0.842 45.824 45.100 -0.197 0.000 0.776 293 G HN 0.901 nan 8.290 nan 0.000 0.542 294 T N -0.532 113.866 114.554 -0.259 0.000 3.032 294 T HA 0.476 4.825 4.350 -0.000 0.000 0.312 294 T C -1.151 173.398 174.700 -0.250 0.000 1.078 294 T CA -0.469 61.508 62.100 -0.205 0.000 1.028 294 T CB 2.761 71.585 68.868 -0.074 0.000 1.091 294 T HN -0.071 nan 8.240 nan 0.000 0.457 295 V N 4.082 123.867 119.914 -0.215 0.000 2.370 295 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 295 V C -0.186 175.761 176.094 -0.246 0.000 1.023 295 V CA -0.978 61.165 62.300 -0.261 0.000 0.857 295 V CB 1.495 33.155 31.823 -0.272 0.000 0.985 295 V HN 0.730 nan 8.190 nan 0.000 0.443 296 N N 2.920 121.462 118.700 -0.262 0.000 2.498 296 N HA 0.452 5.192 4.740 -0.000 0.000 0.287 296 N C -1.070 174.289 175.510 -0.251 0.000 1.097 296 N CA -0.237 52.757 53.050 -0.094 0.000 0.973 296 N CB 1.073 39.534 38.487 -0.043 0.000 1.153 296 N HN 0.576 nan 8.380 nan 0.000 0.472 297 Y N 1.265 121.663 120.300 0.164 0.000 2.863 297 Y HA 0.312 4.862 4.550 -0.000 0.000 0.348 297 Y C -1.543 174.403 175.900 0.077 0.000 1.028 297 Y CA -1.639 56.520 58.100 0.099 0.000 1.213 297 Y CB 1.546 40.074 38.460 0.115 0.000 1.120 297 Y HN 0.535 nan 8.280 nan 0.000 0.598 298 P HA -0.084 nan 4.420 nan 0.000 0.220 298 P C 0.438 177.760 177.300 0.037 0.000 1.148 298 P CA 1.507 64.708 63.100 0.167 0.000 0.803 298 P CB 0.479 32.180 31.700 0.002 0.000 0.782 299 N N -1.757 116.944 118.700 0.001 0.000 2.143 299 N HA 0.102 4.842 4.740 -0.000 0.000 0.222 299 N C -0.338 175.127 175.510 -0.076 0.000 1.264 299 N CA 0.234 53.255 53.050 -0.048 0.000 0.897 299 N CB 1.026 39.464 38.487 -0.082 0.000 1.092 299 N HN 0.165 nan 8.380 nan 0.000 0.516 300 D N 0.170 120.540 120.400 -0.050 0.000 2.645 300 D HA 0.348 4.988 4.640 -0.000 0.000 0.228 300 D C -0.441 175.706 176.300 -0.255 0.000 1.148 300 D CA -0.183 53.690 54.000 -0.212 0.000 0.860 300 D CB 2.065 42.738 40.800 -0.212 0.000 1.548 300 D HN -0.178 nan 8.370 nan 0.000 0.460 301 Y N -0.485 119.592 120.300 -0.372 0.000 2.503 301 Y HA -0.274 4.276 4.550 -0.000 0.000 0.022 301 Y C 1.044 176.616 175.900 -0.547 0.000 1.698 301 Y CA 0.198 57.925 58.100 -0.622 0.000 1.422 301 Y CB -0.948 36.711 38.460 -1.336 0.000 2.067 301 Y HN 0.516 nan 8.280 nan 0.000 0.253 302 A N 0.128 122.760 122.820 -0.313 0.000 2.081 302 A HA 0.175 4.495 4.320 -0.000 0.000 0.214 302 A C 0.166 177.657 177.584 -0.154 0.000 1.158 302 A CA 1.057 53.030 52.037 -0.107 0.000 0.724 302 A CB -0.556 18.526 19.000 0.137 0.000 0.826 302 A HN 0.607 nan 8.150 nan 0.000 0.463 303 Y N -1.966 118.182 120.300 -0.253 0.000 2.354 303 Y HA 0.520 5.070 4.550 -0.000 0.000 0.322 303 Y C 1.390 177.145 175.900 -0.240 0.000 1.253 303 Y CA -0.331 57.467 58.100 -0.503 0.000 1.272 303 Y CB 0.139 38.134 38.460 -0.775 0.000 1.255 303 Y HN 0.016 nan 8.280 nan 0.000 0.500 304 T N -1.529 112.983 114.554 -0.070 0.000 3.044 304 T HA 0.223 4.572 4.350 -0.000 0.000 0.255 304 T C 0.237 175.042 174.700 0.175 0.000 1.073 304 T CA 0.418 62.431 62.100 -0.145 0.000 1.125 304 T CB -0.162 68.469 68.868 -0.395 0.000 0.908 304 T HN 0.861 nan 8.240 nan 0.000 0.480 305 R N -0.580 120.064 120.500 0.241 0.000 2.765 305 R HA 0.610 4.950 4.340 -0.000 0.000 0.277 305 R C -2.429 173.908 176.300 0.062 0.000 1.028 305 R CA -1.046 55.206 56.100 0.253 0.000 0.860 305 R CB 1.093 31.482 30.300 0.148 0.000 1.270 305 R HN 0.009 nan 8.270 nan 0.000 0.484 306 V N 0.609 120.495 119.914 -0.045 0.000 2.680 306 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 306 V C -0.405 175.491 176.094 -0.330 0.000 1.052 306 V CA -0.820 61.249 62.300 -0.384 0.000 0.908 306 V CB 1.966 33.459 31.823 -0.549 0.000 1.001 306 V HN 0.829 nan 8.190 nan 0.000 0.431 307 S N 1.933 117.370 115.700 -0.438 0.000 2.542 307 S HA 0.569 5.039 4.470 -0.000 0.000 0.293 307 S C -0.804 173.449 174.600 -0.578 0.000 1.089 307 S CA -0.665 57.261 58.200 -0.456 0.000 0.961 307 S CB 2.036 64.942 63.200 -0.491 0.000 1.062 307 S HN 0.854 nan 8.310 nan 0.000 0.483 308 E N 1.501 121.452 120.200 -0.415 0.000 2.141 308 E HA 0.330 4.680 4.350 -0.000 0.000 0.259 308 E C -0.431 176.057 176.600 -0.187 0.000 0.883 308 E CA -0.378 55.872 56.400 -0.250 0.000 0.744 308 E CB 0.437 30.174 29.700 0.061 0.000 1.150 308 E HN 0.608 nan 8.360 nan 0.000 0.420 309 F N 3.033 122.943 119.950 -0.068 0.000 2.293 309 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 309 F C 2.015 177.735 175.800 -0.133 0.000 1.086 309 F CA 0.708 58.612 58.000 -0.160 0.000 1.375 309 F CB 0.061 38.899 39.000 -0.270 0.000 1.045 309 F HN 0.405 nan 8.300 nan 0.000 0.516 310 K N -0.525 119.903 120.400 0.048 0.000 2.147 310 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 310 K C 1.834 178.387 176.600 -0.077 0.000 1.049 310 K CA 1.134 57.398 56.287 -0.038 0.000 0.936 310 K CB -0.346 32.107 32.500 -0.079 0.000 0.722 310 K HN 0.375 nan 8.250 nan 0.000 0.446 311 H N 0.292 119.338 119.070 -0.041 0.000 2.387 311 H HA -0.107 4.449 4.556 -0.000 0.000 0.299 311 H C 2.099 177.317 175.328 -0.183 0.000 1.099 311 H CA 1.425 57.465 56.048 -0.013 0.000 1.315 311 H CB 0.036 29.826 29.762 0.047 0.000 1.380 311 H HN 0.199 nan 8.280 nan 0.000 0.513 312 I N 0.294 120.774 120.570 -0.150 0.000 2.494 312 I HA -0.154 4.016 4.170 -0.000 0.000 0.250 312 I C 2.675 178.550 176.117 -0.403 0.000 1.112 312 I CA 1.324 62.303 61.300 -0.534 0.000 1.438 312 I CB -0.076 37.846 38.000 -0.129 0.000 1.111 312 I HN 0.262 nan 8.210 nan 0.000 0.431 313 T N -2.061 112.401 114.554 -0.153 0.000 2.937 313 T HA 0.140 4.490 4.350 -0.000 0.000 0.260 313 T C 1.718 176.374 174.700 -0.073 0.000 1.051 313 T CA 0.822 62.869 62.100 -0.089 0.000 1.141 313 T CB 0.063 68.894 68.868 -0.061 0.000 0.879 313 T HN 0.485 nan 8.240 nan 0.000 0.459 314 G N 1.048 109.808 108.800 -0.067 0.000 2.157 314 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.239 314 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.239 314 G C -0.098 174.801 174.900 -0.002 0.000 0.982 314 G CA 0.213 45.298 45.100 -0.024 0.000 0.650 314 G HN 0.936 nan 8.290 nan 0.000 0.527 315 Q N 0.329 120.129 119.800 0.000 0.000 2.330 315 Q HA 0.324 4.663 4.340 -0.000 0.000 0.279 315 Q C 0.729 176.763 176.000 0.057 0.000 1.024 315 Q CA -0.195 55.634 55.803 0.043 0.000 0.900 315 Q CB 0.359 29.130 28.738 0.055 0.000 1.221 315 Q HN 0.532 nan 8.270 nan 0.000 0.396 316 R N 3.204 123.752 120.500 0.079 0.000 2.297 316 R HA 0.247 4.587 4.340 -0.000 0.000 0.308 316 R C -1.215 175.169 176.300 0.139 0.000 1.029 316 R CA -0.249 55.899 56.100 0.080 0.000 0.929 316 R CB 0.703 31.034 30.300 0.051 0.000 1.046 316 R HN 0.720 nan 8.270 nan 0.000 0.461 317 H N 2.349 121.433 119.070 0.024 0.000 3.068 317 H HA 0.054 4.610 4.556 -0.000 0.000 0.342 317 H C -0.089 175.257 175.328 0.029 0.000 1.284 317 H CA -0.469 55.593 56.048 0.023 0.000 1.181 317 H CB 1.275 31.020 29.762 -0.028 0.000 1.898 317 H HN 0.937 nan 8.280 nan 0.000 0.540 318 H N 1.122 120.254 119.070 0.103 0.000 2.551 318 H HA 0.224 4.780 4.556 -0.000 0.000 0.266 318 H C -0.341 175.118 175.328 0.218 0.000 0.964 318 H CA 0.024 56.143 56.048 0.118 0.000 1.180 318 H CB 1.273 31.052 29.762 0.027 0.000 1.408 318 H HN 0.402 nan 8.280 nan 0.000 0.563 319 Q N 0.306 120.081 119.800 -0.042 0.000 2.814 319 Q HA 0.483 4.823 4.340 -0.000 0.000 0.283 319 Q C -0.895 175.039 176.000 -0.109 0.000 1.071 319 Q CA -0.932 54.804 55.803 -0.111 0.000 0.849 319 Q CB 2.742 31.326 28.738 -0.257 0.000 1.437 319 Q HN 0.153 nan 8.270 nan 0.000 0.492 320 T N -0.353 114.149 114.554 -0.087 0.000 2.923 320 T HA 0.514 4.864 4.350 -0.000 0.000 0.311 320 T C -1.586 173.114 174.700 0.000 0.000 1.183 320 T CA -0.409 61.656 62.100 -0.060 0.000 1.020 320 T CB 1.488 70.352 68.868 -0.006 0.000 1.165 320 T HN 0.414 nan 8.240 nan 0.000 0.482 321 S N 1.927 117.637 115.700 0.016 0.000 2.502 321 S HA 0.782 5.252 4.470 -0.000 0.000 0.304 321 S C -0.293 174.390 174.600 0.140 0.000 1.097 321 S CA -0.661 57.602 58.200 0.106 0.000 1.045 321 S CB 1.386 64.644 63.200 0.097 0.000 1.019 321 S HN 0.859 nan 8.310 nan 0.000 0.481 322 V N 0.698 120.673 119.914 0.102 0.000 3.155 322 V HA 0.976 5.096 4.120 -0.000 0.000 0.313 322 V C -0.714 175.325 176.094 -0.092 0.000 1.162 322 V CA -0.805 61.426 62.300 -0.115 0.000 1.048 322 V CB 1.785 33.463 31.823 -0.241 0.000 1.092 322 V HN 0.592 nan 8.190 nan 0.000 0.447 323 V N 1.290 121.000 119.914 -0.340 0.000 2.733 323 V HA 0.635 4.755 4.120 -0.000 0.000 0.306 323 V C -1.831 174.015 176.094 -0.414 0.000 1.084 323 V CA -0.368 61.757 62.300 -0.292 0.000 0.905 323 V CB 2.029 33.744 31.823 -0.180 0.000 1.010 323 V HN 0.869 nan 8.190 nan 0.000 0.424 324 Y N 3.976 124.155 120.300 -0.201 0.000 2.331 324 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 324 Y C 0.578 176.332 175.900 -0.244 0.000 0.992 324 Y CA -0.422 57.474 58.100 -0.340 0.000 1.121 324 Y CB 1.558 39.696 38.460 -0.537 0.000 1.184 324 Y HN 0.566 nan 8.280 nan 0.000 0.469 325 E N 3.424 123.537 120.200 -0.145 0.000 2.174 325 E HA 0.256 4.606 4.350 -0.000 0.000 0.282 325 E C -1.586 174.836 176.600 -0.296 0.000 0.992 325 E CA -0.706 55.592 56.400 -0.171 0.000 0.803 325 E CB 1.039 30.689 29.700 -0.083 0.000 1.090 325 E HN 0.510 nan 8.360 nan 0.000 0.396 326 Y N 2.961 123.190 120.300 -0.118 0.000 2.356 326 Y HA 0.263 4.813 4.550 -0.000 0.000 0.334 326 Y C -2.191 173.632 175.900 -0.128 0.000 0.958 326 Y CA -2.941 55.115 58.100 -0.074 0.000 1.196 326 Y CB 1.006 39.445 38.460 -0.035 0.000 1.137 326 Y HN 0.398 nan 8.280 nan 0.000 0.485 327 P HA 0.154 nan 4.420 nan 0.000 0.266 327 P C -0.370 176.930 177.300 0.001 0.000 1.195 327 P CA 0.008 63.065 63.100 -0.071 0.000 0.768 327 P CB 0.756 32.365 31.700 -0.151 0.000 0.838 328 R N 1.395 121.903 120.500 0.015 0.000 2.707 328 R HA 0.550 4.890 4.340 -0.000 0.000 0.272 328 R C 0.493 176.826 176.300 0.056 0.000 1.011 328 R CA -0.841 55.284 56.100 0.041 0.000 0.893 328 R CB 1.662 31.995 30.300 0.055 0.000 1.233 328 R HN 0.387 nan 8.270 nan 0.000 0.464 329 A N 0.945 123.798 122.820 0.056 0.000 1.943 329 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 329 A C 0.139 177.768 177.584 0.075 0.000 1.181 329 A CA 1.018 53.097 52.037 0.071 0.000 0.653 329 A CB 0.110 19.147 19.000 0.062 0.000 0.833 329 A HN 0.542 nan 8.150 nan 0.000 0.451 330 E N -1.348 118.886 120.200 0.058 0.000 2.191 330 E HA 0.582 4.932 4.350 -0.000 0.000 0.274 330 E C 0.171 176.802 176.600 0.051 0.000 0.948 330 E CA 0.718 57.147 56.400 0.049 0.000 0.802 330 E CB 1.613 31.332 29.700 0.033 0.000 1.137 330 E HN 0.670 nan 8.360 nan 0.000 0.397 331 G N 2.073 110.894 108.800 0.035 0.000 2.357 331 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.289 331 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.289 331 G C -1.425 173.441 174.900 -0.058 0.000 1.302 331 G CA -1.128 43.986 45.100 0.023 0.000 0.936 331 G HN 0.448 nan 8.290 nan 0.000 0.513 332 D N 1.799 122.118 120.400 -0.134 0.000 2.525 332 D HA 0.363 5.003 4.640 -0.000 0.000 0.235 332 D C -2.020 173.921 176.300 -0.599 0.000 1.137 332 D CA 0.084 53.871 54.000 -0.356 0.000 0.868 332 D CB 0.775 41.325 40.800 -0.417 0.000 1.180 332 D HN 0.148 nan 8.370 nan 0.000 0.465 333 P HA 0.061 nan 4.420 nan 0.000 0.270 333 P C -0.383 176.703 177.300 -0.356 0.000 1.242 333 P CA 0.372 63.260 63.100 -0.353 0.000 0.768 333 P CB 0.099 31.462 31.700 -0.561 0.000 0.820 334 Y N 1.166 121.529 120.300 0.104 0.000 2.652 334 Y HA 0.230 4.780 4.550 -0.000 0.000 0.275 334 Y C 0.285 176.055 175.900 -0.216 0.000 1.133 334 Y CA -0.172 57.906 58.100 -0.036 0.000 1.246 334 Y CB 0.482 38.951 38.460 0.015 0.000 1.334 334 Y HN 0.193 nan 8.280 nan 0.000 0.493 335 Y N 0.995 121.419 120.300 0.206 0.000 2.361 335 Y HA 0.427 4.977 4.550 -0.000 0.000 0.337 335 Y C -2.698 173.247 175.900 0.075 0.000 0.965 335 Y CA -3.446 54.665 58.100 0.018 0.000 1.091 335 Y CB 1.226 39.567 38.460 -0.197 0.000 1.182 335 Y HN -0.203 nan 8.280 nan 0.000 0.450 336 P HA 0.088 nan 4.420 nan 0.000 0.271 336 P C -0.758 176.449 177.300 -0.155 0.000 1.218 336 P CA -0.214 62.528 63.100 -0.597 0.000 0.780 336 P CB 0.813 31.827 31.700 -1.143 0.000 0.901 337 V N 4.778 124.636 119.914 -0.095 0.000 2.247 337 V HA 0.212 4.332 4.120 -0.000 0.000 0.262 337 V C -2.143 173.928 176.094 -0.038 0.000 1.096 337 V CA -1.860 60.484 62.300 0.073 0.000 0.895 337 V CB 0.490 32.433 31.823 0.200 0.000 1.141 337 V HN 0.484 nan 8.190 nan 0.000 0.478 338 P HA 0.258 nan 4.420 nan 0.000 0.268 338 P C -0.263 176.996 177.300 -0.068 0.000 1.282 338 P CA 0.189 63.246 63.100 -0.072 0.000 0.880 338 P CB 0.094 31.750 31.700 -0.074 0.000 0.971 339 R N 2.812 123.319 120.500 0.012 0.000 2.663 339 R HA 0.441 4.781 4.340 -0.000 0.000 0.267 339 R C -2.775 173.546 176.300 0.036 0.000 1.038 339 R CA -1.998 54.103 56.100 0.002 0.000 0.886 339 R CB 0.048 30.341 30.300 -0.011 0.000 1.249 339 R HN -0.093 nan 8.270 nan 0.000 0.463 340 P HA -0.310 nan 4.420 nan 0.000 0.217 340 P C 0.702 178.022 177.300 0.033 0.000 1.158 340 P CA 1.997 65.112 63.100 0.024 0.000 0.887 340 P CB 0.111 31.818 31.700 0.011 0.000 0.792 341 E N -1.870 118.350 120.200 0.033 0.000 2.482 341 E HA -0.067 4.283 4.350 -0.000 0.000 0.196 341 E C 1.131 177.761 176.600 0.050 0.000 1.047 341 E CA 0.559 56.979 56.400 0.034 0.000 0.869 341 E CB -0.624 29.094 29.700 0.031 0.000 0.836 341 E HN 0.190 nan 8.360 nan 0.000 0.520 342 N N 0.801 119.545 118.700 0.073 0.000 2.356 342 N HA 0.131 4.871 4.740 -0.000 0.000 0.178 342 N C 1.453 177.024 175.510 0.101 0.000 1.075 342 N CA 0.915 54.023 53.050 0.097 0.000 0.889 342 N CB 0.471 39.058 38.487 0.167 0.000 0.999 342 N HN 0.296 nan 8.380 nan 0.000 0.464 343 A N 0.593 123.483 122.820 0.118 0.000 1.970 343 A HA -0.046 4.273 4.320 -0.000 0.000 0.216 343 A C 2.068 179.711 177.584 0.099 0.000 1.170 343 A CA 1.054 53.179 52.037 0.146 0.000 0.645 343 A CB -0.245 18.829 19.000 0.123 0.000 0.816 343 A HN 0.274 nan 8.150 nan 0.000 0.447 344 E N -0.398 119.829 120.200 0.044 0.000 2.107 344 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 344 E C 1.894 178.472 176.600 -0.036 0.000 0.982 344 E CA 0.525 56.920 56.400 -0.007 0.000 0.809 344 E CB -0.110 29.579 29.700 -0.018 0.000 0.756 344 E HN 0.582 nan 8.360 nan 0.000 0.459 345 L N 0.124 121.351 121.223 0.006 0.000 2.027 345 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 345 L C 2.365 179.292 176.870 0.095 0.000 1.074 345 L CA 1.433 56.293 54.840 0.034 0.000 0.745 345 L CB -0.348 41.773 42.059 0.104 0.000 0.898 345 L HN 0.319 nan 8.230 nan 0.000 0.433 346 Y N 1.101 121.358 120.300 -0.072 0.000 2.145 346 Y HA -0.288 4.261 4.550 -0.000 0.000 0.286 346 Y C 2.513 178.411 175.900 -0.003 0.000 1.145 346 Y CA 1.723 59.775 58.100 -0.079 0.000 1.148 346 Y CB -0.256 38.002 38.460 -0.337 0.000 0.981 346 Y HN 0.041 nan 8.280 nan 0.000 0.507 347 K N 0.288 120.570 120.400 -0.197 0.000 2.218 347 K HA -0.215 4.105 4.320 -0.000 0.000 0.205 347 K C 2.036 178.435 176.600 -0.335 0.000 1.046 347 K CA 1.752 57.864 56.287 -0.291 0.000 0.933 347 K CB -0.116 32.311 32.500 -0.121 0.000 0.728 347 K HN 0.400 nan 8.250 nan 0.000 0.454 348 K N -0.058 120.145 120.400 -0.329 0.000 1.985 348 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 348 K C 2.102 178.485 176.600 -0.362 0.000 1.047 348 K CA 1.672 57.682 56.287 -0.461 0.000 0.932 348 K CB -0.298 31.719 32.500 -0.805 0.000 0.716 348 K HN 0.168 nan 8.250 nan 0.000 0.439 349 Y N 1.484 121.659 120.300 -0.208 0.000 2.207 349 Y HA -0.233 4.317 4.550 -0.000 0.000 0.287 349 Y C 2.548 178.132 175.900 -0.526 0.000 1.156 349 Y CA 1.406 59.328 58.100 -0.298 0.000 1.182 349 Y CB -0.146 38.274 38.460 -0.067 0.000 0.979 349 Y HN 0.261 nan 8.280 nan 0.000 0.521 350 E N 0.390 120.252 120.200 -0.563 0.000 2.118 350 E HA -0.262 4.087 4.350 -0.000 0.000 0.195 350 E C 2.280 178.663 176.600 -0.361 0.000 0.992 350 E CA 1.025 57.075 56.400 -0.583 0.000 0.804 350 E CB -0.181 29.072 29.700 -0.745 0.000 0.741 350 E HN 0.456 nan 8.360 nan 0.000 0.458 351 A N 0.932 123.558 122.820 -0.323 0.000 1.930 351 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 351 A C 2.172 179.617 177.584 -0.230 0.000 1.175 351 A CA 0.992 52.891 52.037 -0.231 0.000 0.627 351 A CB -0.480 18.394 19.000 -0.210 0.000 0.815 351 A HN 0.313 nan 8.150 nan 0.000 0.443 352 L N -1.168 119.830 121.223 -0.376 0.000 2.217 352 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 352 L C 2.940 179.680 176.870 -0.217 0.000 1.107 352 L CA 0.859 55.418 54.840 -0.468 0.000 0.783 352 L CB -0.481 40.877 42.059 -1.169 0.000 0.919 352 L HN 0.445 nan 8.230 nan 0.000 0.442 353 A N -0.375 122.277 122.820 -0.280 0.000 1.930 353 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 353 A C 1.842 179.374 177.584 -0.087 0.000 1.176 353 A CA 1.153 53.022 52.037 -0.281 0.000 0.632 353 A CB -0.255 18.031 19.000 -1.190 0.000 0.819 353 A HN 0.281 nan 8.150 nan 0.000 0.445 354 D N 0.303 120.643 120.400 -0.100 0.000 2.264 354 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 354 D C 2.015 178.340 176.300 0.042 0.000 0.966 354 D CA 1.211 55.207 54.000 -0.006 0.000 0.864 354 D CB -0.108 40.670 40.800 -0.036 0.000 0.933 354 D HN 0.452 nan 8.370 nan 0.000 0.499 355 A N 1.077 123.919 122.820 0.035 0.000 1.930 355 A HA 0.245 4.565 4.320 -0.000 0.000 0.215 355 A C 1.489 179.156 177.584 0.138 0.000 1.176 355 A CA 0.685 52.763 52.037 0.069 0.000 0.632 355 A CB -0.411 18.613 19.000 0.041 0.000 0.819 355 A HN 0.181 nan 8.150 nan 0.000 0.445 356 A N 0.495 123.446 122.820 0.218 0.000 2.561 356 A HA 0.197 4.517 4.320 -0.000 0.000 0.251 356 A C 1.162 178.874 177.584 0.214 0.000 1.062 356 A CA 0.022 52.221 52.037 0.270 0.000 0.761 356 A CB 0.083 19.328 19.000 0.410 0.000 0.986 356 A HN 0.524 nan 8.150 nan 0.000 0.510 357 Q N 1.403 121.307 119.800 0.175 0.000 1.941 357 Q HA -0.103 4.237 4.340 -0.000 0.000 0.201 357 Q C 0.081 176.205 176.000 0.208 0.000 0.982 357 Q CA 1.497 57.398 55.803 0.163 0.000 0.839 357 Q CB -0.082 28.729 28.738 0.123 0.000 0.904 357 Q HN 0.845 nan 8.270 nan 0.000 0.427 358 D N 0.448 120.936 120.400 0.146 0.000 2.561 358 D HA 0.149 4.788 4.640 -0.000 0.000 0.232 358 D C -0.629 175.419 176.300 -0.420 0.000 1.198 358 D CA 0.077 54.114 54.000 0.063 0.000 0.826 358 D CB 0.665 41.526 40.800 0.101 0.000 0.992 358 D HN -0.095 nan 8.370 nan 0.000 0.490 359 V N 0.684 120.497 119.914 -0.167 0.000 2.482 359 V HA 0.245 4.365 4.120 -0.000 0.000 0.295 359 V C 0.183 176.306 176.094 0.050 0.000 1.026 359 V CA -0.583 61.596 62.300 -0.202 0.000 0.856 359 V CB 2.189 33.981 31.823 -0.051 0.000 1.001 359 V HN -0.074 nan 8.190 nan 0.000 0.424 360 T N 5.545 120.132 114.554 0.055 0.000 2.795 360 T HA 0.645 4.995 4.350 -0.000 0.000 0.282 360 T C -0.634 174.111 174.700 0.075 0.000 0.980 360 T CA -0.068 62.190 62.100 0.264 0.000 1.012 360 T CB 0.603 69.710 68.868 0.397 0.000 0.936 360 T HN 0.278 nan 8.240 nan 0.000 0.457 361 F N 2.582 122.587 119.950 0.091 0.000 2.415 361 F HA 0.657 5.184 4.527 -0.000 0.000 0.348 361 F C 0.260 176.128 175.800 0.113 0.000 1.119 361 F CA -0.758 57.296 58.000 0.090 0.000 1.069 361 F CB 1.439 40.508 39.000 0.115 0.000 1.124 361 F HN 0.223 nan 8.300 nan 0.000 0.472 362 V N 2.822 122.849 119.914 0.189 0.000 2.969 362 V HA 0.915 5.034 4.120 -0.000 0.000 0.304 362 V C -0.589 175.576 176.094 0.117 0.000 1.192 362 V CA 0.216 62.615 62.300 0.165 0.000 0.962 362 V CB 1.453 33.354 31.823 0.129 0.000 1.045 362 V HN 1.196 nan 8.190 nan 0.000 0.428 363 G N 4.872 113.771 108.800 0.165 0.000 2.459 363 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.685 363 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.685 363 G C 0.084 175.069 174.900 0.142 0.000 1.303 363 G CA 0.203 45.394 45.100 0.151 0.000 0.907 363 G HN 1.400 nan 8.290 nan 0.000 0.632 364 R N -0.164 120.427 120.500 0.153 0.000 2.113 364 R HA -0.131 4.209 4.340 -0.000 0.000 0.244 364 R C 2.205 178.556 176.300 0.084 0.000 1.142 364 R CA 2.449 58.608 56.100 0.099 0.000 0.953 364 R CB -0.373 30.007 30.300 0.134 0.000 0.860 364 R HN 0.566 nan 8.270 nan 0.000 0.438 365 L N -0.263 121.023 121.223 0.104 0.000 2.049 365 L HA 0.006 4.346 4.340 -0.000 0.000 0.203 365 L C 2.818 179.848 176.870 0.266 0.000 1.074 365 L CA 1.076 56.020 54.840 0.173 0.000 0.749 365 L CB -0.647 41.397 42.059 -0.025 0.000 0.907 365 L HN 0.325 nan 8.230 nan 0.000 0.439 366 A N 0.104 123.035 122.820 0.184 0.000 1.972 366 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 366 A C 2.194 180.042 177.584 0.441 0.000 1.169 366 A CA 2.214 54.459 52.037 0.346 0.000 0.635 366 A CB -0.767 18.374 19.000 0.234 0.000 0.810 366 A HN 0.532 nan 8.150 nan 0.000 0.446 367 T N -7.379 107.339 114.554 0.273 0.000 3.092 367 T HA 0.193 4.543 4.350 -0.000 0.000 0.258 367 T C 0.356 174.996 174.700 -0.100 0.000 1.031 367 T CA 0.270 62.498 62.100 0.213 0.000 0.925 367 T CB -0.377 68.593 68.868 0.170 0.000 1.036 367 T HN 0.691 nan 8.240 nan 0.000 0.544 368 Y N 2.237 122.389 120.300 -0.246 0.000 3.168 368 Y HA -0.257 4.293 4.550 -0.000 0.000 0.207 368 Y C -0.336 175.340 175.900 -0.373 0.000 1.280 368 Y CA -0.005 57.850 58.100 -0.408 0.000 1.235 368 Y CB -1.784 36.074 38.460 -1.003 0.000 1.370 368 Y HN 0.453 nan 8.280 nan 0.000 0.537 369 R N 1.169 121.460 120.500 -0.348 0.000 2.480 369 R HA 0.252 4.592 4.340 -0.000 0.000 0.306 369 R C -0.785 175.352 176.300 -0.273 0.000 0.958 369 R CA -1.170 54.647 56.100 -0.473 0.000 0.861 369 R CB 1.004 30.690 30.300 -1.023 0.000 1.171 369 R HN 0.159 nan 8.270 nan 0.000 0.445 370 Y N 4.365 124.545 120.300 -0.200 0.000 2.525 370 Y HA 0.021 4.571 4.550 -0.000 0.000 0.337 370 Y C -1.017 175.001 175.900 0.197 0.000 1.248 370 Y CA -0.338 57.792 58.100 0.050 0.000 1.882 370 Y CB -0.421 38.126 38.460 0.146 0.000 1.811 370 Y HN 0.359 nan 8.280 nan 0.000 0.434 371 Y N 2.391 122.888 120.300 0.327 0.000 2.361 371 Y HA 0.292 4.842 4.550 -0.000 0.000 0.332 371 Y C 0.643 176.642 175.900 0.165 0.000 1.101 371 Y CA -1.710 56.498 58.100 0.180 0.000 1.137 371 Y CB 0.806 39.331 38.460 0.108 0.000 1.207 371 Y HN 0.361 nan 8.280 nan 0.000 0.463 372 N N 2.061 120.885 118.700 0.206 0.000 2.347 372 N HA 0.194 4.934 4.740 -0.000 0.000 0.253 372 N C 1.278 176.746 175.510 -0.069 0.000 1.274 372 N CA -0.197 52.886 53.050 0.055 0.000 0.941 372 N CB 0.549 38.984 38.487 -0.087 0.000 1.200 372 N HN 0.641 nan 8.380 nan 0.000 0.514 373 M N 0.263 119.766 119.600 -0.162 0.000 2.065 373 M HA -0.195 4.285 4.480 -0.000 0.000 0.259 373 M C 1.432 177.525 176.300 -0.345 0.000 1.069 373 M CA 1.574 56.644 55.300 -0.383 0.000 1.110 373 M CB -0.408 31.923 32.600 -0.448 0.000 1.328 373 M HN 0.568 nan 8.290 nan 0.000 0.405 374 D N -0.023 120.215 120.400 -0.269 0.000 2.178 374 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 374 D C 1.665 177.851 176.300 -0.189 0.000 0.980 374 D CA 1.453 55.360 54.000 -0.156 0.000 0.842 374 D CB -0.537 40.041 40.800 -0.370 0.000 0.948 374 D HN 0.506 nan 8.370 nan 0.000 0.472 375 Q N 0.142 119.774 119.800 -0.279 0.000 2.083 375 Q HA -0.031 4.309 4.340 -0.000 0.000 0.198 375 Q C 2.628 178.416 176.000 -0.352 0.000 0.969 375 Q CA 0.973 56.535 55.803 -0.401 0.000 0.838 375 Q CB 0.144 28.498 28.738 -0.640 0.000 0.900 375 Q HN 0.182 nan 8.270 nan 0.000 0.436 376 V N 0.321 120.129 119.914 -0.177 0.000 2.343 376 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 376 V C 2.225 178.338 176.094 0.033 0.000 1.051 376 V CA 1.343 63.659 62.300 0.026 0.000 1.036 376 V CB -0.433 31.471 31.823 0.135 0.000 0.654 376 V HN 0.189 nan 8.190 nan 0.000 0.451 377 V N 0.392 120.306 119.914 -0.001 0.000 2.332 377 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 377 V C 2.680 178.753 176.094 -0.035 0.000 1.055 377 V CA 2.144 64.471 62.300 0.045 0.000 1.038 377 V CB -1.103 30.777 31.823 0.095 0.000 0.651 377 V HN 0.574 nan 8.190 nan 0.000 0.450 378 A N -1.044 121.738 122.820 -0.063 0.000 1.930 378 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 378 A C 2.254 179.816 177.584 -0.038 0.000 1.175 378 A CA 1.806 53.800 52.037 -0.070 0.000 0.627 378 A CB -0.503 18.442 19.000 -0.091 0.000 0.815 378 A HN 0.581 nan 8.150 nan 0.000 0.443 379 Q N -0.531 119.254 119.800 -0.024 0.000 2.170 379 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 379 Q C 2.144 178.189 176.000 0.076 0.000 0.976 379 Q CA 1.363 57.200 55.803 0.058 0.000 0.858 379 Q CB -0.275 28.554 28.738 0.150 0.000 0.907 379 Q HN 0.628 nan 8.270 nan 0.000 0.433 380 A N 0.753 123.606 122.820 0.055 0.000 1.854 380 A HA -0.125 4.195 4.320 -0.000 0.000 0.214 380 A C 2.033 179.642 177.584 0.041 0.000 1.192 380 A CA 0.989 53.059 52.037 0.055 0.000 0.611 380 A CB -0.748 18.279 19.000 0.046 0.000 0.832 380 A HN 0.421 nan 8.150 nan 0.000 0.442 381 L N -0.565 120.637 121.223 -0.034 0.000 2.079 381 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 381 L C 3.078 180.003 176.870 0.093 0.000 1.081 381 L CA 1.136 55.961 54.840 -0.024 0.000 0.752 381 L CB -0.626 41.342 42.059 -0.152 0.000 0.896 381 L HN 0.472 nan 8.230 nan 0.000 0.433 382 A N -0.455 122.401 122.820 0.059 0.000 1.877 382 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 382 A C 2.374 180.009 177.584 0.085 0.000 1.186 382 A CA 2.305 54.382 52.037 0.067 0.000 0.620 382 A CB -0.919 18.114 19.000 0.056 0.000 0.822 382 A HN 0.357 nan 8.150 nan 0.000 0.443 383 T N -0.594 114.022 114.554 0.103 0.000 2.652 383 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 383 T C 1.606 176.369 174.700 0.105 0.000 1.039 383 T CA 1.760 63.925 62.100 0.108 0.000 1.153 383 T CB -0.465 68.478 68.868 0.123 0.000 0.863 383 T HN 0.492 nan 8.240 nan 0.000 0.428 384 F N 2.349 122.291 119.950 -0.014 0.000 2.065 384 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 384 F C 2.404 178.199 175.800 -0.009 0.000 1.112 384 F CA 1.485 59.466 58.000 -0.031 0.000 1.212 384 F CB -0.317 38.655 39.000 -0.047 0.000 0.975 384 F HN -0.026 nan 8.300 nan 0.000 0.476 385 R N 0.060 120.509 120.500 -0.085 0.000 2.096 385 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 385 R C 2.404 178.603 176.300 -0.168 0.000 1.139 385 R CA 1.931 57.926 56.100 -0.176 0.000 0.952 385 R CB -0.499 29.796 30.300 -0.007 0.000 0.854 385 R HN 0.338 nan 8.270 nan 0.000 0.436 386 R N 0.357 120.813 120.500 -0.073 0.000 2.103 386 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 386 R C 2.297 178.547 176.300 -0.082 0.000 1.132 386 R CA 1.460 57.533 56.100 -0.046 0.000 0.925 386 R CB -0.713 29.593 30.300 0.010 0.000 0.842 386 R HN 0.068 nan 8.270 nan 0.000 0.430 387 L N 1.519 122.687 121.223 -0.091 0.000 2.010 387 L HA -0.251 4.089 4.340 -0.000 0.000 0.219 387 L C 1.408 178.197 176.870 -0.136 0.000 1.077 387 L CA 1.776 56.559 54.840 -0.093 0.000 0.773 387 L CB -0.998 41.023 42.059 -0.065 0.000 0.892 387 L HN 0.246 nan 8.230 nan 0.000 0.436 388 Q N 0.000 119.635 119.800 -0.275 0.000 2.315 388 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 388 Q CA 0.000 55.655 55.803 -0.247 0.000 1.022 388 Q CB 0.000 28.490 28.738 -0.414 0.000 1.108 388 Q HN 0.000 nan 8.270 nan 0.000 0.481