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 1vrx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGGGYWHTSG REILDANNVP VRIAGINWFG FETcNYVVHG LWSRDYRSML DATA SEQUENCE DQIKSLGYNT IRLPYSDDIL KPGTMPNSIN FYQMNQDLQG LTSLQVMDKI DATA SEQUENCE VAYAGQIGLR IILDRHRPDc SGQSALWYTS SVSEATWISD LQALAQRYKG DATA SEQUENCE NPTVVGFDLH NEPHDPACWG CGDPSIDWRL AAERAGNAVL SVNPNLLIFV DATA SEQUENCE EGVQSYNGDS YWWGGNLQGA GQYPVVLNVP NRLVYSAHDY ATSVGPQTWF DATA SEQUENCE SDPTFPNNMP GIWNKNWGYL FNQNIAPVWL GEFGTTLQST TDQTWLKTLV DATA SEQUENCE QYLRPTAQYG ADSFQWTFWS WNPDSGDTGG ILKDDWQTVD TDKDGYLAPI DATA SEQUENCE KSSIFDPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.700 177.584 0.194 0.000 1.274 1 A CA 0.000 52.092 52.037 0.092 0.000 0.836 1 A CB 0.000 19.038 19.000 0.064 0.000 0.831 2 G N -1.222 107.607 108.800 0.049 0.000 2.175 2 G HA2 0.213 4.173 3.960 -0.000 0.000 0.244 2 G HA3 0.213 4.173 3.960 -0.000 0.000 0.244 2 G C 1.215 176.249 174.900 0.224 0.000 0.982 2 G CA 0.695 45.781 45.100 -0.022 0.000 0.641 2 G HN 2.312 nan 8.290 nan 0.000 0.527 3 G N -0.086 108.791 108.800 0.127 0.000 2.442 3 G HA2 0.697 4.657 3.960 -0.000 0.000 0.249 3 G HA3 0.697 4.657 3.960 -0.000 0.000 0.249 3 G C 1.088 176.061 174.900 0.122 0.000 1.263 3 G CA 1.335 46.495 45.100 0.099 0.000 0.846 3 G HN 1.954 nan 8.290 nan 0.000 0.555 4 G N 0.433 109.242 108.800 0.015 0.000 2.782 4 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.228 4 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.228 4 G C -0.182 174.669 174.900 -0.083 0.000 1.372 4 G CA -0.373 44.694 45.100 -0.055 0.000 0.862 4 G HN 0.779 nan 8.290 nan 0.000 0.547 5 Y N -0.734 119.585 120.300 0.031 0.000 2.426 5 Y HA 0.476 5.025 4.550 -0.001 0.000 0.344 5 Y C 1.079 177.119 175.900 0.234 0.000 1.256 5 Y CA 0.421 58.507 58.100 -0.023 0.000 1.451 5 Y CB 0.423 38.879 38.460 -0.007 0.000 1.342 5 Y HN 0.596 nan 8.280 nan 0.000 0.600 6 W N 1.822 123.217 121.300 0.159 0.000 2.594 6 W HA 0.412 5.072 4.660 -0.000 0.000 0.365 6 W C -0.126 176.441 176.519 0.080 0.000 1.196 6 W CA -0.855 56.508 57.345 0.030 0.000 1.258 6 W CB 0.372 29.778 29.460 -0.091 0.000 1.405 6 W HN 0.565 nan 8.180 nan 0.000 0.640 7 H N -2.059 117.135 119.070 0.206 0.000 2.981 7 H HA 0.499 5.055 4.556 -0.001 0.000 0.327 7 H C -0.915 174.433 175.328 0.033 0.000 1.342 7 H CA -0.770 55.328 56.048 0.084 0.000 1.123 7 H CB 1.158 30.951 29.762 0.052 0.000 1.851 7 H HN 0.233 nan 8.280 nan 0.000 0.531 8 T N -1.297 113.323 114.554 0.111 0.000 2.943 8 T HA 0.567 4.917 4.350 -0.000 0.000 0.284 8 T C -0.250 174.501 174.700 0.085 0.000 1.015 8 T CA -0.971 61.139 62.100 0.016 0.000 1.042 8 T CB 1.688 70.558 68.868 0.002 0.000 1.055 8 T HN 0.515 nan 8.240 nan 0.000 0.500 9 S N 0.699 116.413 115.700 0.023 0.000 2.776 9 S HA 0.606 5.076 4.470 -0.000 0.000 0.284 9 S C 0.763 175.360 174.600 -0.005 0.000 1.160 9 S CA 0.229 58.446 58.200 0.029 0.000 1.051 9 S CB 0.097 63.316 63.200 0.032 0.000 1.037 9 S HN 1.649 nan 8.310 nan 0.000 0.485 10 G N 5.110 113.907 108.800 -0.006 0.000 2.672 10 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.324 10 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.324 10 G C 0.651 175.533 174.900 -0.029 0.000 1.286 10 G CA 0.812 45.895 45.100 -0.029 0.000 1.004 10 G HN 0.941 nan 8.290 nan 0.000 0.548 11 R N 1.454 121.908 120.500 -0.077 0.000 2.320 11 R HA 0.282 4.622 4.340 -0.000 0.000 0.211 11 R C 0.437 176.766 176.300 0.048 0.000 0.931 11 R CA 0.918 56.999 56.100 -0.031 0.000 1.071 11 R CB 0.044 30.191 30.300 -0.254 0.000 1.025 11 R HN 0.637 nan 8.270 nan 0.000 0.495 12 E N 1.121 121.324 120.200 0.005 0.000 2.235 12 E HA 0.443 4.793 4.350 -0.000 0.000 0.265 12 E C -0.707 175.863 176.600 -0.049 0.000 0.940 12 E CA -0.992 55.410 56.400 0.002 0.000 0.819 12 E CB 2.228 31.915 29.700 -0.022 0.000 1.206 12 E HN 0.057 nan 8.360 nan 0.000 0.409 13 I N 2.295 122.809 120.570 -0.093 0.000 2.412 13 I HA 0.337 4.507 4.170 -0.000 0.000 0.296 13 I C -0.576 175.334 176.117 -0.345 0.000 0.987 13 I CA -0.540 60.646 61.300 -0.189 0.000 1.180 13 I CB 0.819 38.727 38.000 -0.155 0.000 1.340 13 I HN 0.181 nan 8.210 nan 0.000 0.455 14 L N 4.575 125.504 121.223 -0.490 0.000 2.370 14 L HA 0.494 4.833 4.340 -0.000 0.000 0.266 14 L C -0.639 175.861 176.870 -0.617 0.000 1.002 14 L CA -1.071 53.443 54.840 -0.544 0.000 0.818 14 L CB 1.841 43.608 42.059 -0.486 0.000 1.325 14 L HN 0.574 nan 8.230 nan 0.000 0.418 15 D N 1.417 121.541 120.400 -0.460 0.000 2.440 15 D HA 0.214 4.854 4.640 -0.000 0.000 0.269 15 D C 1.010 177.344 176.300 0.056 0.000 1.249 15 D CA -0.211 53.634 54.000 -0.258 0.000 1.055 15 D CB 0.740 41.412 40.800 -0.213 0.000 1.104 15 D HN 0.529 nan 8.370 nan 0.000 0.561 16 A N -0.565 122.360 122.820 0.174 0.000 2.125 16 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 16 A C 1.113 178.780 177.584 0.138 0.000 1.156 16 A CA 0.760 52.919 52.037 0.203 0.000 0.671 16 A CB -0.689 18.408 19.000 0.161 0.000 0.794 16 A HN 0.545 nan 8.150 nan 0.000 0.459 17 N N 0.062 118.812 118.700 0.082 0.000 2.279 17 N HA 0.049 4.789 4.740 -0.000 0.000 0.226 17 N C -0.469 175.067 175.510 0.043 0.000 1.126 17 N CA 0.196 53.277 53.050 0.052 0.000 0.846 17 N CB -0.006 38.497 38.487 0.027 0.000 1.050 17 N HN 0.467 nan 8.380 nan 0.000 0.502 18 N N -0.494 118.253 118.700 0.080 0.000 2.693 18 N HA -0.158 4.581 4.740 -0.000 0.000 0.249 18 N C -0.882 174.613 175.510 -0.024 0.000 1.119 18 N CA 0.518 53.604 53.050 0.060 0.000 0.717 18 N CB -1.117 37.420 38.487 0.083 0.000 1.071 18 N HN 0.062 nan 8.380 nan 0.000 0.555 19 V N 0.048 119.925 119.914 -0.062 0.000 2.498 19 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 19 V C -1.846 174.154 176.094 -0.158 0.000 1.048 19 V CA -1.507 60.742 62.300 -0.086 0.000 0.967 19 V CB 1.231 33.013 31.823 -0.068 0.000 0.988 19 V HN -0.086 nan 8.190 nan 0.000 0.473 20 P HA 0.201 nan 4.420 nan 0.000 0.267 20 P C -0.544 176.646 177.300 -0.182 0.000 1.209 20 P CA 0.169 63.176 63.100 -0.155 0.000 0.763 20 P CB 0.645 32.297 31.700 -0.079 0.000 0.816 21 V N 1.623 121.360 119.914 -0.295 0.000 2.919 21 V HA 0.654 4.773 4.120 -0.000 0.000 0.316 21 V C -0.217 175.778 176.094 -0.164 0.000 1.077 21 V CA -1.146 60.988 62.300 -0.277 0.000 0.977 21 V CB 2.407 33.803 31.823 -0.712 0.000 1.039 21 V HN 0.338 nan 8.190 nan 0.000 0.441 22 R N 2.128 122.620 120.500 -0.013 0.000 2.393 22 R HA 0.628 4.968 4.340 -0.000 0.000 0.315 22 R C -1.146 175.199 176.300 0.076 0.000 0.952 22 R CA -0.813 55.301 56.100 0.024 0.000 0.842 22 R CB 1.530 31.858 30.300 0.047 0.000 1.163 22 R HN 0.875 nan 8.270 nan 0.000 0.450 23 I N 3.647 124.241 120.570 0.039 0.000 2.421 23 I HA 0.128 4.297 4.170 -0.000 0.000 0.291 23 I C 0.021 175.975 176.117 -0.271 0.000 1.089 23 I CA 0.529 61.830 61.300 0.001 0.000 1.354 23 I CB 1.269 39.209 38.000 -0.100 0.000 1.413 23 I HN 0.615 nan 8.210 nan 0.000 0.513 24 A N 5.581 128.139 122.820 -0.436 0.000 2.702 24 A HA 0.789 5.108 4.320 -0.000 0.000 0.305 24 A C -0.021 176.992 177.584 -0.952 0.000 1.213 24 A CA -0.159 51.158 52.037 -1.199 0.000 0.745 24 A CB 0.546 19.164 19.000 -0.636 0.000 1.161 24 A HN 0.784 nan 8.150 nan 0.000 0.445 25 G N 0.292 108.558 108.800 -0.889 0.000 2.896 25 G HA2 0.685 4.644 3.960 -0.000 0.000 0.247 25 G HA3 0.685 4.644 3.960 -0.000 0.000 0.247 25 G C -1.312 173.689 174.900 0.169 0.000 1.187 25 G CA -0.309 44.725 45.100 -0.110 0.000 0.837 25 G HN 0.887 nan 8.290 nan 0.000 0.559 26 I N -0.134 120.494 120.570 0.097 0.000 3.006 26 I HA 0.362 4.531 4.170 -0.000 0.000 0.306 26 I C -1.291 174.876 176.117 0.085 0.000 1.250 26 I CA -1.077 60.262 61.300 0.064 0.000 0.996 26 I CB 2.446 40.268 38.000 -0.297 0.000 1.261 26 I HN 0.375 nan 8.210 nan 0.000 0.442 27 N N 4.358 123.101 118.700 0.072 0.000 2.472 27 N HA 0.181 4.921 4.740 -0.000 0.000 0.277 27 N C -1.746 173.769 175.510 0.008 0.000 1.081 27 N CA -0.194 52.870 53.050 0.024 0.000 0.973 27 N CB 1.497 39.913 38.487 -0.118 0.000 1.105 27 N HN 0.396 nan 8.380 nan 0.000 0.470 28 W N 6.610 127.831 121.300 -0.131 0.000 2.466 28 W HA 0.317 4.977 4.660 -0.001 0.000 0.303 28 W C -1.282 175.173 176.519 -0.108 0.000 0.999 28 W CA -1.700 55.566 57.345 -0.132 0.000 1.437 28 W CB -0.231 29.180 29.460 -0.083 0.000 1.274 28 W HN 0.355 nan 8.180 nan 0.000 0.417 29 F N 2.771 122.671 119.950 -0.082 0.000 2.380 29 F HA 0.906 5.433 4.527 -0.001 0.000 0.321 29 F C 0.933 176.535 175.800 -0.330 0.000 1.103 29 F CA -0.208 57.666 58.000 -0.210 0.000 1.067 29 F CB 1.497 40.361 39.000 -0.228 0.000 1.265 29 F HN 0.530 nan 8.300 nan 0.000 0.517 30 G N 0.551 109.313 108.800 -0.063 0.000 3.302 30 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 30 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 30 G C 0.567 175.427 174.900 -0.067 0.000 1.008 30 G CA -0.157 44.776 45.100 -0.279 0.000 0.852 30 G HN 0.586 nan 8.290 nan 0.000 0.485 31 F N 2.501 122.452 119.950 0.002 0.000 2.333 31 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 31 F C 2.589 178.498 175.800 0.180 0.000 1.083 31 F CA 1.847 59.907 58.000 0.100 0.000 1.395 31 F CB 0.386 39.452 39.000 0.109 0.000 1.056 31 F HN 0.371 nan 8.300 nan 0.000 0.529 32 E N 0.474 120.859 120.200 0.308 0.000 2.479 32 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 32 E C 0.684 177.383 176.600 0.164 0.000 1.049 32 E CA 0.572 57.121 56.400 0.248 0.000 0.870 32 E CB -0.861 28.972 29.700 0.222 0.000 0.944 32 E HN 0.338 nan 8.360 nan 0.000 0.492 33 T N -2.067 112.551 114.554 0.106 0.000 2.849 33 T HA 0.256 4.605 4.350 -0.000 0.000 0.276 33 T C 0.913 175.522 174.700 -0.150 0.000 0.971 33 T CA -0.426 61.705 62.100 0.051 0.000 0.949 33 T CB 1.128 70.084 68.868 0.147 0.000 1.093 33 T HN 0.120 nan 8.240 nan 0.000 0.545 34 c N 1.375 119.845 118.600 -0.217 0.000 2.454 34 c HA 0.280 4.850 4.570 -0.000 0.000 0.321 34 c C 1.871 175.500 174.090 -0.768 0.000 1.299 34 c CA -0.549 55.385 56.329 -0.658 0.000 1.683 34 c CB -2.755 39.598 42.510 -0.261 0.000 1.772 34 c HN 0.863 nan 8.230 nan 0.000 0.596 35 N N -0.347 118.129 118.700 -0.373 0.000 2.373 35 N HA 0.040 4.780 4.740 -0.000 0.000 0.181 35 N C -0.114 175.327 175.510 -0.116 0.000 1.082 35 N CA 0.017 52.959 53.050 -0.179 0.000 0.885 35 N CB -0.041 38.465 38.487 0.031 0.000 0.977 35 N HN 0.458 nan 8.380 nan 0.000 0.462 36 Y N -0.822 119.529 120.300 0.085 0.000 3.929 36 Y HA -0.200 4.350 4.550 -0.001 0.000 0.225 36 Y C -0.445 175.354 175.900 -0.168 0.000 1.200 36 Y CA -0.031 58.113 58.100 0.074 0.000 1.791 36 Y CB -2.104 36.426 38.460 0.116 0.000 1.561 36 Y HN -0.009 nan 8.280 nan 0.000 0.657 37 V N -1.417 118.233 119.914 -0.440 0.000 3.234 37 V HA 0.604 4.724 4.120 -0.000 0.000 0.280 37 V C -0.414 175.106 176.094 -0.956 0.000 1.580 37 V CA -1.054 60.505 62.300 -1.236 0.000 1.032 37 V CB 2.049 33.507 31.823 -0.608 0.000 1.203 37 V HN 0.535 nan 8.190 nan 0.000 0.459 38 V N 2.484 121.683 119.914 -1.191 0.000 2.720 38 V HA 0.289 4.409 4.120 -0.000 0.000 0.307 38 V C 0.617 176.438 176.094 -0.456 0.000 1.071 38 V CA 0.113 61.888 62.300 -0.876 0.000 1.199 38 V CB -0.421 30.413 31.823 -1.649 0.000 0.900 38 V HN 0.912 nan 8.190 nan 0.000 0.494 39 H N 3.098 121.887 119.070 -0.467 0.000 2.771 39 H HA 0.452 5.008 4.556 -0.000 0.000 0.364 39 H C 1.427 176.168 175.328 -0.978 0.000 1.133 39 H CA 0.204 55.885 56.048 -0.612 0.000 1.423 39 H CB 1.120 30.742 29.762 -0.233 0.000 1.425 39 H HN 1.199 nan 8.280 nan 0.000 0.606 40 G N 1.782 109.186 108.800 -2.327 0.000 2.213 40 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 40 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 40 G C 0.866 174.919 174.900 -1.411 0.000 0.992 40 G CA -0.029 43.438 45.100 -2.722 0.000 0.632 40 G HN 0.548 nan 8.290 nan 0.000 0.511 41 L N 0.532 121.248 121.223 -0.845 0.000 2.711 41 L HA 0.140 4.479 4.340 -0.000 0.000 0.242 41 L C 2.294 178.960 176.870 -0.340 0.000 1.153 41 L CA 1.220 55.812 54.840 -0.415 0.000 0.898 41 L CB -0.715 41.178 42.059 -0.277 0.000 1.044 41 L HN 0.705 nan 8.230 nan 0.000 0.437 42 W N -2.713 118.379 121.300 -0.346 0.000 2.704 42 W HA 0.159 4.818 4.660 -0.000 0.000 0.266 42 W C 1.611 177.990 176.519 -0.233 0.000 1.266 42 W CA 0.043 57.208 57.345 -0.301 0.000 1.377 42 W CB -0.695 28.568 29.460 -0.329 0.000 1.082 42 W HN -0.114 nan 8.180 nan 0.000 0.608 43 S N -0.070 115.552 115.700 -0.129 0.000 2.632 43 S HA 0.324 4.793 4.470 -0.000 0.000 0.237 43 S C 0.325 174.880 174.600 -0.075 0.000 1.037 43 S CA -0.370 57.807 58.200 -0.038 0.000 1.009 43 S CB 0.456 63.658 63.200 0.005 0.000 0.974 43 S HN -0.021 nan 8.310 nan 0.000 0.544 44 R N 1.490 121.904 120.500 -0.144 0.000 2.740 44 R HA 0.317 4.656 4.340 -0.000 0.000 0.273 44 R C -1.648 174.624 176.300 -0.047 0.000 0.998 44 R CA -0.580 55.483 56.100 -0.062 0.000 0.900 44 R CB 1.091 31.380 30.300 -0.018 0.000 1.223 44 R HN 0.198 nan 8.270 nan 0.000 0.466 45 D N 1.670 122.046 120.400 -0.039 0.000 2.304 45 D HA 0.013 4.653 4.640 -0.000 0.000 0.250 45 D C 0.934 177.224 176.300 -0.016 0.000 1.107 45 D CA -0.157 53.818 54.000 -0.043 0.000 0.885 45 D CB 0.966 41.693 40.800 -0.123 0.000 1.192 45 D HN 0.581 nan 8.370 nan 0.000 0.436 46 Y N 3.746 124.032 120.300 -0.023 0.000 2.165 46 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 46 Y C 2.316 178.212 175.900 -0.007 0.000 1.155 46 Y CA 0.861 59.011 58.100 0.082 0.000 1.164 46 Y CB -0.462 38.054 38.460 0.095 0.000 0.978 46 Y HN 0.313 nan 8.280 nan 0.000 0.513 47 R N 0.745 120.643 120.500 -1.004 0.000 2.103 47 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 47 R C 2.798 178.877 176.300 -0.368 0.000 1.142 47 R CA 1.784 57.301 56.100 -0.972 0.000 0.960 47 R CB -0.609 28.855 30.300 -1.392 0.000 0.858 47 R HN 0.567 nan 8.270 nan 0.000 0.439 48 S N -0.002 115.543 115.700 -0.258 0.000 2.382 48 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 48 S C 1.983 176.559 174.600 -0.040 0.000 1.027 48 S CA 1.055 59.194 58.200 -0.102 0.000 0.991 48 S CB -0.024 63.131 63.200 -0.074 0.000 0.823 48 S HN 0.178 nan 8.310 nan 0.000 0.469 49 M N 0.728 120.303 119.600 -0.042 0.000 2.086 49 M HA -0.010 4.470 4.480 -0.000 0.000 0.261 49 M C 2.302 178.467 176.300 -0.225 0.000 1.067 49 M CA 1.283 56.535 55.300 -0.079 0.000 1.116 49 M CB -1.183 31.324 32.600 -0.155 0.000 1.348 49 M HN 0.400 nan 8.290 nan 0.000 0.407 50 L N -0.056 121.102 121.223 -0.109 0.000 2.042 50 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 50 L C 2.104 178.953 176.870 -0.035 0.000 1.076 50 L CA 1.192 56.004 54.840 -0.046 0.000 0.749 50 L CB -0.796 41.418 42.059 0.258 0.000 0.893 50 L HN 0.287 nan 8.230 nan 0.000 0.432 51 D N -0.517 119.919 120.400 0.059 0.000 2.123 51 D HA -0.256 4.384 4.640 -0.000 0.000 0.196 51 D C 2.091 178.381 176.300 -0.018 0.000 0.992 51 D CA 1.204 55.226 54.000 0.037 0.000 0.833 51 D CB -0.131 40.710 40.800 0.068 0.000 0.954 51 D HN 0.387 nan 8.370 nan 0.000 0.455 52 Q N 0.111 119.900 119.800 -0.018 0.000 2.124 52 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 52 Q C 2.334 178.324 176.000 -0.018 0.000 0.977 52 Q CA 0.804 56.632 55.803 0.043 0.000 0.850 52 Q CB -0.061 28.783 28.738 0.177 0.000 0.901 52 Q HN 0.276 nan 8.270 nan 0.000 0.429 53 I N 0.780 121.169 120.570 -0.301 0.000 2.142 53 I HA -0.307 3.863 4.170 -0.000 0.000 0.240 53 I C 2.590 178.633 176.117 -0.122 0.000 1.078 53 I CA 1.492 62.503 61.300 -0.482 0.000 1.343 53 I CB -0.290 37.172 38.000 -0.898 0.000 1.046 53 I HN 0.213 nan 8.210 nan 0.000 0.405 54 K N 0.800 121.128 120.400 -0.120 0.000 2.032 54 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 54 K C 2.326 178.901 176.600 -0.042 0.000 1.048 54 K CA 2.116 58.360 56.287 -0.071 0.000 0.927 54 K CB -0.269 32.185 32.500 -0.076 0.000 0.712 54 K HN 0.278 nan 8.250 nan 0.000 0.441 55 S N 0.556 116.243 115.700 -0.022 0.000 2.402 55 S HA -0.148 4.321 4.470 -0.000 0.000 0.233 55 S C 1.807 176.413 174.600 0.011 0.000 1.030 55 S CA 1.318 59.516 58.200 -0.003 0.000 1.003 55 S CB -0.343 62.868 63.200 0.018 0.000 0.813 55 S HN 0.424 nan 8.310 nan 0.000 0.477 56 L N 0.709 121.969 121.223 0.061 0.000 2.599 56 L HA 0.285 4.625 4.340 -0.000 0.000 0.230 56 L C 1.754 178.571 176.870 -0.089 0.000 1.141 56 L CA 0.422 55.304 54.840 0.071 0.000 0.877 56 L CB -0.387 41.842 42.059 0.284 0.000 1.009 56 L HN 0.634 nan 8.230 nan 0.000 0.447 57 G N -1.284 107.460 108.800 -0.093 0.000 2.130 57 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 57 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 57 G C -0.169 174.552 174.900 -0.298 0.000 0.999 57 G CA -0.560 44.422 45.100 -0.197 0.000 0.686 57 G HN 0.236 nan 8.290 nan 0.000 0.515 58 Y N 0.604 120.853 120.300 -0.085 0.000 2.308 58 Y HA 0.444 4.994 4.550 -0.000 0.000 0.329 58 Y C 1.339 177.131 175.900 -0.179 0.000 1.111 58 Y CA -0.202 57.826 58.100 -0.121 0.000 1.179 58 Y CB 1.193 39.597 38.460 -0.094 0.000 1.201 58 Y HN 0.226 nan 8.280 nan 0.000 0.483 59 N N -1.293 117.353 118.700 -0.090 0.000 2.197 59 N HA 0.104 4.844 4.740 -0.000 0.000 0.201 59 N C -0.584 174.962 175.510 0.060 0.000 1.148 59 N CA 0.000 52.952 53.050 -0.164 0.000 0.883 59 N CB 0.636 38.794 38.487 -0.548 0.000 1.012 59 N HN 0.412 nan 8.380 nan 0.000 0.507 60 T N 0.747 115.339 114.554 0.064 0.000 2.952 60 T HA 0.510 4.860 4.350 -0.000 0.000 0.305 60 T C -0.780 173.938 174.700 0.030 0.000 1.064 60 T CA -0.495 61.658 62.100 0.089 0.000 1.008 60 T CB 1.879 70.797 68.868 0.083 0.000 1.078 60 T HN 0.001 nan 8.240 nan 0.000 0.459 61 I N 2.290 122.870 120.570 0.018 0.000 2.378 61 I HA 0.460 4.630 4.170 -0.000 0.000 0.291 61 I C 0.421 176.577 176.117 0.065 0.000 0.992 61 I CA -0.825 60.500 61.300 0.042 0.000 1.154 61 I CB 1.524 39.559 38.000 0.059 0.000 1.315 61 I HN 0.319 nan 8.210 nan 0.000 0.448 62 R N 6.136 126.726 120.500 0.150 0.000 2.265 62 R HA 0.437 4.777 4.340 -0.000 0.000 0.314 62 R C -1.396 175.017 176.300 0.189 0.000 1.053 62 R CA -0.575 55.653 56.100 0.215 0.000 0.931 62 R CB 0.787 31.331 30.300 0.407 0.000 1.024 62 R HN 0.483 nan 8.270 nan 0.000 0.457 63 L N 8.137 129.456 121.223 0.161 0.000 2.337 63 L HA 0.454 4.793 4.340 -0.000 0.000 0.269 63 L C -2.407 174.607 176.870 0.241 0.000 1.018 63 L CA -2.264 52.666 54.840 0.151 0.000 0.876 63 L CB 1.665 43.752 42.059 0.048 0.000 1.236 63 L HN 0.589 nan 8.230 nan 0.000 0.436 64 P HA 0.196 nan 4.420 nan 0.000 0.268 64 P C -1.674 175.844 177.300 0.362 0.000 1.204 64 P CA 0.325 63.561 63.100 0.226 0.000 0.768 64 P CB 0.330 31.973 31.700 -0.095 0.000 0.842 65 Y N -0.248 120.203 120.300 0.252 0.000 2.609 65 Y HA 0.773 5.323 4.550 -0.001 0.000 0.342 65 Y C -0.507 175.575 175.900 0.303 0.000 1.058 65 Y CA -1.349 56.914 58.100 0.273 0.000 1.055 65 Y CB 1.038 39.607 38.460 0.182 0.000 1.292 65 Y HN 0.396 nan 8.280 nan 0.000 0.476 66 S N -0.459 115.400 115.700 0.265 0.000 2.648 66 S HA 0.330 4.800 4.470 -0.000 0.000 0.305 66 S C -0.471 174.327 174.600 0.330 0.000 1.094 66 S CA -0.422 57.883 58.200 0.176 0.000 0.983 66 S CB 1.523 64.856 63.200 0.223 0.000 1.101 66 S HN 0.756 nan 8.310 nan 0.000 0.514 67 D N 0.907 121.470 120.400 0.273 0.000 2.384 67 D HA -0.012 4.628 4.640 -0.000 0.000 0.222 67 D C 0.674 177.146 176.300 0.288 0.000 0.976 67 D CA 0.792 54.993 54.000 0.335 0.000 0.915 67 D CB -0.045 40.927 40.800 0.287 0.000 0.896 67 D HN 0.523 nan 8.370 nan 0.000 0.523 68 D N 0.491 121.063 120.400 0.287 0.000 2.178 68 D HA -0.129 4.511 4.640 -0.000 0.000 0.201 68 D C 2.163 178.590 176.300 0.211 0.000 0.980 68 D CA 0.572 54.725 54.000 0.255 0.000 0.842 68 D CB -0.296 40.724 40.800 0.365 0.000 0.948 68 D HN 0.478 nan 8.370 nan 0.000 0.472 69 I N -2.017 118.731 120.570 0.296 0.000 2.916 69 I HA -0.113 4.057 4.170 -0.000 0.000 0.267 69 I C 1.434 177.640 176.117 0.148 0.000 1.263 69 I CA 0.860 62.300 61.300 0.234 0.000 1.471 69 I CB -0.214 37.983 38.000 0.329 0.000 1.089 69 I HN -0.141 nan 8.210 nan 0.000 0.468 70 L N 0.819 122.138 121.223 0.160 0.000 2.567 70 L HA 0.225 4.564 4.340 -0.000 0.000 0.225 70 L C 0.865 177.780 176.870 0.076 0.000 1.119 70 L CA 0.322 55.226 54.840 0.106 0.000 0.871 70 L CB -0.291 41.845 42.059 0.127 0.000 1.036 70 L HN 0.054 nan 8.230 nan 0.000 0.459 71 K N 1.414 121.858 120.400 0.074 0.000 2.447 71 K HA 0.099 4.419 4.320 -0.000 0.000 0.281 71 K C -2.187 174.422 176.600 0.015 0.000 1.031 71 K CA -1.637 54.675 56.287 0.042 0.000 1.019 71 K CB 0.092 32.611 32.500 0.032 0.000 0.918 71 K HN -0.175 nan 8.250 nan 0.000 0.476 72 P HA -0.085 nan 4.420 nan 0.000 0.265 72 P C 0.471 177.765 177.300 -0.010 0.000 1.187 72 P CA 0.685 63.788 63.100 0.004 0.000 0.766 72 P CB 0.538 32.242 31.700 0.006 0.000 0.820 73 G N 1.449 110.243 108.800 -0.010 0.000 2.168 73 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 73 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 73 G C 0.246 175.119 174.900 -0.045 0.000 0.997 73 G CA 0.230 45.319 45.100 -0.018 0.000 0.708 73 G HN 0.598 nan 8.290 nan 0.000 0.520 74 T N 1.544 116.060 114.554 -0.064 0.000 2.884 74 T HA 0.615 4.965 4.350 -0.000 0.000 0.298 74 T C 0.602 175.246 174.700 -0.093 0.000 0.998 74 T CA 0.334 62.338 62.100 -0.161 0.000 1.124 74 T CB 0.999 69.740 68.868 -0.212 0.000 0.931 74 T HN 0.301 nan 8.240 nan 0.000 0.531 75 M N 3.178 122.709 119.600 -0.116 0.000 2.518 75 M HA 0.381 4.861 4.480 -0.000 0.000 0.300 75 M C -2.679 173.703 176.300 0.137 0.000 1.175 75 M CA -2.402 52.915 55.300 0.027 0.000 0.890 75 M CB 2.182 34.807 32.600 0.042 0.000 1.710 75 M HN 0.228 nan 8.290 nan 0.000 0.453 76 P HA 0.127 nan 4.420 nan 0.000 0.270 76 P C -0.537 176.876 177.300 0.187 0.000 1.223 76 P CA 0.094 63.307 63.100 0.188 0.000 0.785 76 P CB 0.281 32.030 31.700 0.083 0.000 0.923 77 N N -2.016 116.780 118.700 0.160 0.000 2.301 77 N HA 0.090 4.830 4.740 -0.000 0.000 0.247 77 N C -0.405 175.145 175.510 0.067 0.000 1.347 77 N CA -0.342 52.783 53.050 0.124 0.000 0.844 77 N CB -0.276 38.295 38.487 0.141 0.000 1.332 77 N HN 0.158 nan 8.380 nan 0.000 0.494 78 S N -0.799 114.931 115.700 0.049 0.000 3.021 78 S HA 0.415 4.885 4.470 -0.000 0.000 0.252 78 S C -0.297 174.340 174.600 0.062 0.000 0.996 78 S CA -0.642 57.608 58.200 0.083 0.000 1.084 78 S CB -0.479 62.813 63.200 0.153 0.000 1.021 78 S HN 0.185 nan 8.310 nan 0.000 0.566 79 I N 2.786 123.306 120.570 -0.084 0.000 2.385 79 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 79 I C 0.102 175.949 176.117 -0.449 0.000 0.988 79 I CA -0.591 60.516 61.300 -0.321 0.000 1.265 79 I CB 1.181 38.870 38.000 -0.519 0.000 1.388 79 I HN 0.339 nan 8.210 nan 0.000 0.480 80 N N 5.064 123.503 118.700 -0.435 0.000 2.370 80 N HA 0.354 5.093 4.740 -0.000 0.000 0.303 80 N C -0.899 174.349 175.510 -0.437 0.000 1.103 80 N CA -0.370 52.508 53.050 -0.287 0.000 0.848 80 N CB 1.567 40.036 38.487 -0.029 0.000 1.235 80 N HN 0.382 nan 8.380 nan 0.000 0.496 81 F N 1.605 121.600 119.950 0.076 0.000 2.764 81 F HA 0.194 4.721 4.527 -0.000 0.000 0.310 81 F C -0.238 175.612 175.800 0.083 0.000 1.124 81 F CA -0.732 57.305 58.000 0.061 0.000 1.252 81 F CB -0.450 38.580 39.000 0.051 0.000 1.010 81 F HN 0.417 nan 8.300 nan 0.000 0.518 82 Y N 2.295 122.686 120.300 0.152 0.000 2.531 82 Y HA 0.367 4.916 4.550 -0.000 0.000 0.347 82 Y C 1.007 176.953 175.900 0.077 0.000 1.024 82 Y CA -0.763 57.399 58.100 0.104 0.000 1.306 82 Y CB 0.154 38.655 38.460 0.068 0.000 1.149 82 Y HN 0.317 nan 8.280 nan 0.000 0.527 83 Q N 3.853 123.292 119.800 -0.601 0.000 2.475 83 Q HA -0.232 4.107 4.340 -0.000 0.000 0.280 83 Q C -1.422 174.364 176.000 -0.358 0.000 1.234 83 Q CA 1.665 57.022 55.803 -0.743 0.000 0.873 83 Q CB -1.310 26.438 28.738 -1.651 0.000 1.256 83 Q HN 0.856 nan 8.270 nan 0.000 0.475 84 M N -3.927 115.577 119.600 -0.159 0.000 2.529 84 M HA 0.448 4.928 4.480 -0.000 0.000 0.291 84 M C -0.297 176.015 176.300 0.020 0.000 1.093 84 M CA -0.354 54.901 55.300 -0.075 0.000 0.890 84 M CB 1.314 33.865 32.600 -0.082 0.000 1.794 84 M HN -0.046 nan 8.290 nan 0.000 0.524 85 N N 0.687 119.429 118.700 0.070 0.000 2.778 85 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 85 N C 0.375 176.070 175.510 0.308 0.000 1.069 85 N CA 1.778 54.939 53.050 0.185 0.000 0.831 85 N CB -1.171 37.302 38.487 -0.023 0.000 1.142 85 N HN 0.921 nan 8.380 nan 0.000 0.573 86 Q N 0.777 120.729 119.800 0.253 0.000 2.242 86 Q HA -0.190 4.150 4.340 -0.000 0.000 0.211 86 Q C 1.598 177.717 176.000 0.197 0.000 0.992 86 Q CA 2.206 58.151 55.803 0.236 0.000 0.889 86 Q CB -0.232 28.571 28.738 0.109 0.000 0.913 86 Q HN 0.687 nan 8.270 nan 0.000 0.422 87 D N -0.452 120.066 120.400 0.196 0.000 2.347 87 D HA -0.100 4.540 4.640 -0.000 0.000 0.213 87 D C 1.328 177.717 176.300 0.148 0.000 0.985 87 D CA 0.483 54.575 54.000 0.153 0.000 0.879 87 D CB -0.223 40.672 40.800 0.159 0.000 0.919 87 D HN 0.321 nan 8.370 nan 0.000 0.526 88 L N -0.490 120.858 121.223 0.208 0.000 2.341 88 L HA 0.033 4.373 4.340 -0.000 0.000 0.214 88 L C 1.404 178.426 176.870 0.253 0.000 1.115 88 L CA -0.070 54.873 54.840 0.171 0.000 0.820 88 L CB -0.597 41.525 42.059 0.106 0.000 0.944 88 L HN 0.020 nan 8.230 nan 0.000 0.452 89 Q N 1.001 120.952 119.800 0.252 0.000 2.269 89 Q HA 0.143 4.482 4.340 -0.000 0.000 0.300 89 Q C 1.135 177.097 176.000 -0.063 0.000 1.070 89 Q CA 1.156 56.896 55.803 -0.105 0.000 0.957 89 Q CB 0.425 28.861 28.738 -0.503 0.000 1.131 89 Q HN 0.360 nan 8.270 nan 0.000 0.377 90 G N 3.144 111.915 108.800 -0.048 0.000 2.199 90 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.254 90 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.254 90 G C -0.066 174.847 174.900 0.021 0.000 0.982 90 G CA 0.163 45.251 45.100 -0.021 0.000 0.632 90 G HN 0.555 nan 8.290 nan 0.000 0.529 91 L N 2.021 123.275 121.223 0.051 0.000 2.395 91 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 91 L C 1.644 178.552 176.870 0.063 0.000 1.133 91 L CA -0.171 54.700 54.840 0.052 0.000 0.812 91 L CB 0.855 42.948 42.059 0.056 0.000 1.125 91 L HN 0.384 nan 8.230 nan 0.000 0.452 92 T N -1.486 113.099 114.554 0.052 0.000 2.766 92 T HA 0.053 4.403 4.350 -0.000 0.000 0.295 92 T C 1.232 175.994 174.700 0.104 0.000 1.024 92 T CA -0.506 61.630 62.100 0.061 0.000 1.018 92 T CB 1.091 69.982 68.868 0.038 0.000 1.002 92 T HN 0.562 nan 8.240 nan 0.000 0.532 93 S N 0.239 116.024 115.700 0.142 0.000 2.374 93 S HA -0.085 4.384 4.470 -0.000 0.000 0.227 93 S C 1.952 176.697 174.600 0.242 0.000 1.037 93 S CA 1.251 59.622 58.200 0.285 0.000 1.024 93 S CB -0.703 62.702 63.200 0.341 0.000 0.861 93 S HN 0.597 nan 8.310 nan 0.000 0.456 94 L N 0.869 122.153 121.223 0.102 0.000 2.093 94 L HA -0.142 4.197 4.340 -0.000 0.000 0.208 94 L C 2.690 179.574 176.870 0.024 0.000 1.085 94 L CA 1.130 55.979 54.840 0.016 0.000 0.755 94 L CB -0.435 41.617 42.059 -0.012 0.000 0.904 94 L HN 0.353 nan 8.230 nan 0.000 0.435 95 Q N -0.789 119.037 119.800 0.043 0.000 2.084 95 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 95 Q C 2.283 178.306 176.000 0.038 0.000 0.978 95 Q CA 1.469 57.293 55.803 0.036 0.000 0.844 95 Q CB -0.109 28.649 28.738 0.034 0.000 0.898 95 Q HN 0.341 nan 8.270 nan 0.000 0.426 96 V N 0.808 120.762 119.914 0.067 0.000 2.515 96 V HA -0.272 3.847 4.120 -0.000 0.000 0.250 96 V C 2.125 178.250 176.094 0.052 0.000 1.058 96 V CA 1.611 63.934 62.300 0.040 0.000 1.064 96 V CB -0.454 31.434 31.823 0.108 0.000 0.675 96 V HN 0.460 nan 8.190 nan 0.000 0.461 97 M N -0.028 119.601 119.600 0.049 0.000 2.099 97 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 97 M C 1.943 178.228 176.300 -0.025 0.000 1.067 97 M CA 1.979 57.204 55.300 -0.125 0.000 1.124 97 M CB -0.326 32.030 32.600 -0.406 0.000 1.353 97 M HN 0.277 nan 8.290 nan 0.000 0.410 98 D N 0.735 121.172 120.400 0.063 0.000 2.133 98 D HA -0.196 4.443 4.640 -0.000 0.000 0.195 98 D C 1.872 178.220 176.300 0.080 0.000 0.997 98 D CA 1.303 55.380 54.000 0.130 0.000 0.840 98 D CB -0.332 40.534 40.800 0.110 0.000 0.947 98 D HN 0.190 nan 8.370 nan 0.000 0.452 99 K N 0.517 120.938 120.400 0.036 0.000 2.026 99 K HA 0.000 4.320 4.320 -0.000 0.000 0.208 99 K C 2.176 178.856 176.600 0.133 0.000 1.048 99 K CA 0.510 56.826 56.287 0.048 0.000 0.929 99 K CB -0.545 31.887 32.500 -0.114 0.000 0.713 99 K HN 0.223 nan 8.250 nan 0.000 0.439 100 I N -0.153 120.449 120.570 0.054 0.000 2.202 100 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 100 I C 1.990 178.187 176.117 0.134 0.000 1.091 100 I CA 0.919 62.310 61.300 0.152 0.000 1.368 100 I CB -0.278 37.763 38.000 0.069 0.000 1.058 100 I HN -0.099 nan 8.210 nan 0.000 0.410 101 V N 1.300 121.218 119.914 0.008 0.000 2.287 101 V HA -0.326 3.793 4.120 -0.000 0.000 0.248 101 V C 2.751 178.838 176.094 -0.011 0.000 1.053 101 V CA 2.111 64.359 62.300 -0.087 0.000 1.027 101 V CB -1.028 30.628 31.823 -0.278 0.000 0.646 101 V HN 0.494 nan 8.190 nan 0.000 0.447 102 A N -0.917 121.938 122.820 0.060 0.000 1.858 102 A HA -0.290 4.029 4.320 -0.000 0.000 0.216 102 A C 2.183 179.835 177.584 0.113 0.000 1.190 102 A CA 2.238 54.325 52.037 0.083 0.000 0.617 102 A CB -0.906 18.168 19.000 0.123 0.000 0.827 102 A HN 0.625 nan 8.150 nan 0.000 0.443 103 Y N 0.615 120.967 120.300 0.087 0.000 2.224 103 Y HA -0.065 4.485 4.550 -0.000 0.000 0.289 103 Y C 2.610 178.537 175.900 0.045 0.000 1.146 103 Y CA 1.099 59.246 58.100 0.079 0.000 1.182 103 Y CB -0.419 38.121 38.460 0.133 0.000 0.983 103 Y HN 0.313 nan 8.280 nan 0.000 0.524 104 A N 0.005 122.887 122.820 0.104 0.000 1.933 104 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 104 A C 2.489 180.022 177.584 -0.086 0.000 1.175 104 A CA 1.590 53.626 52.037 -0.003 0.000 0.628 104 A CB -1.653 17.375 19.000 0.047 0.000 0.814 104 A HN 0.576 nan 8.150 nan 0.000 0.444 105 G N -0.693 108.063 108.800 -0.073 0.000 2.480 105 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.216 105 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.216 105 G C 1.553 176.390 174.900 -0.105 0.000 1.200 105 G CA 1.050 46.101 45.100 -0.082 0.000 0.782 105 G HN 0.617 nan 8.290 nan 0.000 0.554 106 Q N 0.015 119.730 119.800 -0.142 0.000 2.173 106 Q HA -0.155 4.185 4.340 -0.000 0.000 0.208 106 Q C 2.386 178.253 176.000 -0.222 0.000 0.989 106 Q CA 1.591 57.287 55.803 -0.178 0.000 0.872 106 Q CB -0.312 28.287 28.738 -0.230 0.000 0.909 106 Q HN 0.852 nan 8.270 nan 0.000 0.420 107 I N -4.540 115.849 120.570 -0.301 0.000 3.904 107 I HA 0.406 4.576 4.170 -0.000 0.000 0.333 107 I C 0.745 176.784 176.117 -0.131 0.000 1.361 107 I CA 0.336 61.484 61.300 -0.253 0.000 1.116 107 I CB 0.262 38.046 38.000 -0.360 0.000 1.028 107 I HN 0.123 nan 8.210 nan 0.000 0.398 108 G N 1.960 110.713 108.800 -0.079 0.000 2.176 108 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.252 108 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.252 108 G C -0.082 174.855 174.900 0.062 0.000 1.024 108 G CA 0.257 45.363 45.100 0.011 0.000 0.755 108 G HN 0.440 nan 8.290 nan 0.000 0.507 109 L N -0.611 120.626 121.223 0.024 0.000 2.416 109 L HA 0.750 5.090 4.340 -0.000 0.000 0.262 109 L C 0.875 177.814 176.870 0.114 0.000 1.093 109 L CA -1.127 53.758 54.840 0.074 0.000 0.801 109 L CB 0.884 42.944 42.059 0.003 0.000 1.191 109 L HN 0.034 nan 8.230 nan 0.000 0.459 110 R N 1.269 121.864 120.500 0.158 0.000 2.873 110 R HA 0.674 5.014 4.340 -0.000 0.000 0.264 110 R C -0.996 175.252 176.300 -0.086 0.000 1.026 110 R CA -0.829 55.256 56.100 -0.024 0.000 1.002 110 R CB 2.026 32.243 30.300 -0.137 0.000 1.174 110 R HN 0.476 nan 8.270 nan 0.000 0.488 111 I N 1.954 122.405 120.570 -0.198 0.000 2.509 111 I HA 0.437 4.607 4.170 -0.000 0.000 0.293 111 I C -0.270 175.687 176.117 -0.266 0.000 1.020 111 I CA -0.697 60.483 61.300 -0.199 0.000 1.088 111 I CB 1.979 39.842 38.000 -0.229 0.000 1.267 111 I HN 0.300 nan 8.210 nan 0.000 0.430 112 I N 6.696 127.136 120.570 -0.217 0.000 2.382 112 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 112 I C -0.479 175.569 176.117 -0.116 0.000 1.002 112 I CA -0.487 60.665 61.300 -0.246 0.000 1.135 112 I CB 1.319 39.069 38.000 -0.416 0.000 1.288 112 I HN 0.277 nan 8.210 nan 0.000 0.448 113 L N 5.657 126.759 121.223 -0.203 0.000 2.319 113 L HA 0.283 4.623 4.340 -0.000 0.000 0.280 113 L C -0.454 176.613 176.870 0.328 0.000 1.099 113 L CA -0.016 54.791 54.840 -0.056 0.000 0.828 113 L CB 0.860 42.668 42.059 -0.419 0.000 1.150 113 L HN 0.592 nan 8.230 nan 0.000 0.442 114 D N 3.466 124.183 120.400 0.528 0.000 2.505 114 D HA 0.108 4.747 4.640 -0.000 0.000 0.250 114 D C -0.262 176.249 176.300 0.351 0.000 1.164 114 D CA -0.669 53.644 54.000 0.522 0.000 0.870 114 D CB 1.068 42.141 40.800 0.455 0.000 1.160 114 D HN 0.112 nan 8.370 nan 0.000 0.549 115 R N 3.092 123.741 120.500 0.248 0.000 2.387 115 R HA 0.063 4.403 4.340 -0.000 0.000 0.321 115 R C -0.034 176.252 176.300 -0.024 0.000 1.174 115 R CA 0.196 56.178 56.100 -0.197 0.000 1.002 115 R CB -0.397 30.069 30.300 0.278 0.000 1.028 115 R HN 0.689 nan 8.270 nan 0.000 0.482 116 H N 2.272 121.234 119.070 -0.179 0.000 2.486 116 H HA 0.260 4.815 4.556 -0.001 0.000 0.287 116 H C -0.173 175.095 175.328 -0.099 0.000 1.010 116 H CA 0.974 56.978 56.048 -0.075 0.000 1.324 116 H CB 0.571 30.357 29.762 0.040 0.000 1.446 116 H HN 0.354 nan 8.280 nan 0.000 0.537 117 R N -0.997 119.514 120.500 0.018 0.000 2.566 117 R HA 0.175 4.515 4.340 -0.000 0.000 0.271 117 R C -2.381 173.966 176.300 0.079 0.000 1.071 117 R CA -1.690 54.435 56.100 0.041 0.000 0.915 117 R CB 1.992 32.347 30.300 0.092 0.000 1.228 117 R HN -0.019 nan 8.270 nan 0.000 0.449 118 P HA -0.141 nan 4.420 nan 0.000 0.216 118 P C -0.560 176.819 177.300 0.133 0.000 1.153 118 P CA 1.411 64.579 63.100 0.114 0.000 0.848 118 P CB 0.176 31.913 31.700 0.061 0.000 0.787 119 D N -3.299 117.171 120.400 0.116 0.000 2.610 119 D HA 0.093 4.732 4.640 -0.000 0.000 0.271 119 D C 0.503 176.887 176.300 0.139 0.000 1.174 119 D CA -0.863 53.225 54.000 0.147 0.000 0.949 119 D CB -0.157 40.725 40.800 0.136 0.000 1.430 119 D HN 0.010 nan 8.370 nan 0.000 0.467 120 c N -0.598 118.102 118.600 0.167 0.000 2.491 120 c HA 0.094 4.663 4.570 -0.000 0.000 0.277 120 c C 1.890 176.032 174.090 0.086 0.000 1.455 120 c CA 0.546 56.952 56.329 0.129 0.000 1.758 120 c CB -1.775 40.798 42.510 0.105 0.000 1.745 120 c HN 0.548 nan 8.230 nan 0.000 0.558 121 S N 0.025 115.775 115.700 0.084 0.000 2.527 121 S HA 0.481 4.950 4.470 -0.000 0.000 0.222 121 S C 0.883 175.514 174.600 0.051 0.000 0.985 121 S CA 0.554 58.791 58.200 0.061 0.000 0.921 121 S CB -0.320 62.914 63.200 0.057 0.000 0.772 121 S HN 1.564 nan 8.310 nan 0.000 0.529 122 G N -0.230 108.604 108.800 0.056 0.000 2.328 122 G HA2 0.331 4.291 3.960 -0.000 0.000 0.299 122 G HA3 0.331 4.291 3.960 -0.000 0.000 0.299 122 G C -1.744 173.177 174.900 0.035 0.000 1.435 122 G CA -1.101 44.026 45.100 0.044 0.000 0.865 122 G HN 0.184 nan 8.290 nan 0.000 0.601 123 Q N -0.745 119.071 119.800 0.028 0.000 2.396 123 Q HA 0.630 4.970 4.340 -0.000 0.000 0.221 123 Q C 0.229 176.219 176.000 -0.017 0.000 1.025 123 Q CA -0.035 55.770 55.803 0.003 0.000 0.946 123 Q CB 1.258 30.009 28.738 0.021 0.000 1.224 123 Q HN 0.834 nan 8.270 nan 0.000 0.539 124 S N -1.227 114.452 115.700 -0.035 0.000 2.541 124 S HA 0.593 5.062 4.470 -0.000 0.000 0.280 124 S C 0.039 174.499 174.600 -0.233 0.000 1.112 124 S CA -0.437 57.673 58.200 -0.149 0.000 0.925 124 S CB 1.695 64.782 63.200 -0.188 0.000 1.067 124 S HN 0.683 nan 8.310 nan 0.000 0.479 125 A N 2.010 124.485 122.820 -0.576 0.000 1.930 125 A HA 0.266 4.585 4.320 -0.000 0.000 0.217 125 A C 0.823 178.038 177.584 -0.615 0.000 1.175 125 A CA 0.759 52.185 52.037 -1.019 0.000 0.627 125 A CB -0.563 17.769 19.000 -1.113 0.000 0.815 125 A HN 0.773 nan 8.150 nan 0.000 0.443 126 L N -2.915 117.920 121.223 -0.648 0.000 2.335 126 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 126 L C 0.820 177.156 176.870 -0.890 0.000 1.016 126 L CA -0.787 53.583 54.840 -0.784 0.000 0.805 126 L CB 0.860 42.127 42.059 -1.321 0.000 1.311 126 L HN 0.739 nan 8.230 nan 0.000 0.456 127 W N -0.116 120.632 121.300 -0.920 0.000 3.405 127 W HA 0.242 4.902 4.660 -0.000 0.000 0.300 127 W C -0.333 175.767 176.519 -0.698 0.000 1.286 127 W CA -0.730 55.876 57.345 -1.232 0.000 1.762 127 W CB -0.668 27.978 29.460 -1.357 0.000 1.087 127 W HN 0.324 nan 8.180 nan 0.000 0.703 128 Y N -0.150 119.645 120.300 -0.842 0.000 2.571 128 Y HA 0.828 5.378 4.550 -0.001 0.000 0.341 128 Y C -0.329 175.334 175.900 -0.395 0.000 1.076 128 Y CA -1.681 56.107 58.100 -0.520 0.000 1.029 128 Y CB 0.995 39.146 38.460 -0.514 0.000 1.308 128 Y HN -0.039 nan 8.280 nan 0.000 0.461 129 T N -2.224 112.249 114.554 -0.135 0.000 2.864 129 T HA 0.338 4.688 4.350 -0.000 0.000 0.289 129 T C 0.846 175.541 174.700 -0.009 0.000 1.082 129 T CA -0.258 61.760 62.100 -0.137 0.000 1.009 129 T CB 1.146 69.946 68.868 -0.113 0.000 1.234 129 T HN 1.196 nan 8.240 nan 0.000 0.526 130 S N 0.867 116.551 115.700 -0.026 0.000 2.387 130 S HA -0.158 4.312 4.470 -0.000 0.000 0.230 130 S C 1.803 176.413 174.600 0.018 0.000 1.035 130 S CA 1.835 60.036 58.200 0.003 0.000 1.014 130 S CB -1.203 61.990 63.200 -0.013 0.000 0.836 130 S HN 0.706 nan 8.310 nan 0.000 0.466 131 S N 0.329 116.039 115.700 0.016 0.000 2.439 131 S HA 0.297 4.767 4.470 -0.000 0.000 0.224 131 S C 0.353 174.986 174.600 0.054 0.000 1.029 131 S CA 0.188 58.408 58.200 0.034 0.000 0.946 131 S CB 0.156 63.376 63.200 0.034 0.000 0.797 131 S HN 0.419 nan 8.310 nan 0.000 0.504 132 V N 3.052 122.999 119.914 0.055 0.000 2.407 132 V HA 0.530 4.649 4.120 -0.000 0.000 0.291 132 V C 0.022 176.182 176.094 0.110 0.000 1.018 132 V CA -0.965 61.390 62.300 0.092 0.000 0.842 132 V CB 1.430 33.317 31.823 0.107 0.000 0.996 132 V HN 0.387 nan 8.190 nan 0.000 0.426 133 S N 2.202 117.981 115.700 0.132 0.000 2.616 133 S HA 0.309 4.779 4.470 -0.000 0.000 0.277 133 S C 1.062 175.806 174.600 0.239 0.000 1.234 133 S CA 0.042 58.325 58.200 0.139 0.000 1.028 133 S CB 1.618 64.874 63.200 0.094 0.000 0.988 133 S HN 0.869 nan 8.310 nan 0.000 0.522 134 E N 2.262 122.614 120.200 0.252 0.000 2.114 134 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 134 E C 1.984 178.857 176.600 0.455 0.000 1.008 134 E CA 1.772 58.465 56.400 0.489 0.000 0.810 134 E CB -0.675 29.261 29.700 0.394 0.000 0.739 134 E HN 0.866 nan 8.360 nan 0.000 0.456 135 A N -0.146 122.823 122.820 0.249 0.000 1.930 135 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 135 A C 2.390 180.078 177.584 0.174 0.000 1.175 135 A CA 1.860 54.000 52.037 0.171 0.000 0.627 135 A CB -0.783 18.278 19.000 0.102 0.000 0.815 135 A HN 0.372 nan 8.150 nan 0.000 0.443 136 T N -1.536 113.143 114.554 0.207 0.000 2.777 136 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 136 T C 1.460 176.334 174.700 0.289 0.000 1.040 136 T CA 1.348 63.570 62.100 0.205 0.000 1.141 136 T CB -0.338 68.643 68.868 0.188 0.000 0.868 136 T HN 0.736 nan 8.240 nan 0.000 0.444 137 W N 2.120 123.517 121.300 0.162 0.000 2.301 137 W HA -0.159 4.501 4.660 -0.001 0.000 0.325 137 W C 1.772 178.392 176.519 0.167 0.000 1.250 137 W CA 0.889 58.356 57.345 0.204 0.000 1.261 137 W CB -0.913 28.708 29.460 0.269 0.000 1.157 137 W HN 0.212 nan 8.180 nan 0.000 0.473 138 I N 0.619 121.226 120.570 0.060 0.000 2.252 138 I HA -0.327 3.842 4.170 -0.000 0.000 0.245 138 I C 2.544 178.594 176.117 -0.111 0.000 1.102 138 I CA 1.745 62.909 61.300 -0.226 0.000 1.385 138 I CB -0.873 37.029 38.000 -0.163 0.000 1.064 138 I HN -0.020 nan 8.210 nan 0.000 0.414 139 S N 0.455 116.154 115.700 -0.002 0.000 2.368 139 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 139 S C 1.561 176.162 174.600 0.002 0.000 1.030 139 S CA 1.329 59.526 58.200 -0.005 0.000 0.999 139 S CB -0.482 62.736 63.200 0.029 0.000 0.844 139 S HN 0.391 nan 8.310 nan 0.000 0.459 140 D N 1.947 122.385 120.400 0.063 0.000 2.092 140 D HA -0.020 4.620 4.640 -0.000 0.000 0.193 140 D C 1.969 178.304 176.300 0.058 0.000 0.994 140 D CA 0.858 54.924 54.000 0.110 0.000 0.828 140 D CB -0.592 40.352 40.800 0.239 0.000 0.963 140 D HN 0.287 nan 8.370 nan 0.000 0.450 141 L N 0.556 121.772 121.223 -0.012 0.000 2.021 141 L HA -0.266 4.074 4.340 -0.000 0.000 0.215 141 L C 2.578 179.281 176.870 -0.278 0.000 1.074 141 L CA 1.431 56.155 54.840 -0.194 0.000 0.760 141 L CB -0.401 41.432 42.059 -0.377 0.000 0.889 141 L HN 0.097 nan 8.230 nan 0.000 0.433 142 Q N -0.875 118.804 119.800 -0.202 0.000 2.170 142 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 142 Q C 2.386 178.324 176.000 -0.103 0.000 0.976 142 Q CA 1.441 57.144 55.803 -0.167 0.000 0.858 142 Q CB -0.195 28.468 28.738 -0.125 0.000 0.907 142 Q HN 0.600 nan 8.270 nan 0.000 0.433 143 A N 0.853 123.635 122.820 -0.063 0.000 1.873 143 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 143 A C 2.047 179.600 177.584 -0.051 0.000 1.186 143 A CA 1.010 53.020 52.037 -0.046 0.000 0.616 143 A CB -0.660 18.327 19.000 -0.021 0.000 0.823 143 A HN 0.277 nan 8.150 nan 0.000 0.442 144 L N -0.728 120.493 121.223 -0.003 0.000 2.046 144 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 144 L C 3.128 180.139 176.870 0.236 0.000 1.077 144 L CA 1.114 56.007 54.840 0.089 0.000 0.747 144 L CB -0.657 41.557 42.059 0.258 0.000 0.896 144 L HN 0.451 nan 8.230 nan 0.000 0.432 145 A N -0.328 122.610 122.820 0.197 0.000 1.908 145 A HA -0.309 4.011 4.320 -0.000 0.000 0.218 145 A C 2.214 179.855 177.584 0.096 0.000 1.181 145 A CA 2.134 54.296 52.037 0.208 0.000 0.627 145 A CB -0.534 18.418 19.000 -0.079 0.000 0.818 145 A HN 0.434 nan 8.150 nan 0.000 0.445 146 Q N -0.488 119.310 119.800 -0.003 0.000 2.083 146 Q HA -0.077 4.262 4.340 -0.000 0.000 0.198 146 Q C 2.199 178.153 176.000 -0.077 0.000 0.969 146 Q CA 1.595 57.378 55.803 -0.033 0.000 0.838 146 Q CB -0.254 28.453 28.738 -0.052 0.000 0.900 146 Q HN 0.618 nan 8.270 nan 0.000 0.436 147 R N -1.203 119.192 120.500 -0.176 0.000 2.139 147 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 147 R C 0.541 176.549 176.300 -0.485 0.000 1.145 147 R CA 1.534 57.389 56.100 -0.408 0.000 0.976 147 R CB 0.029 29.927 30.300 -0.670 0.000 0.866 147 R HN 0.368 nan 8.270 nan 0.000 0.449 148 Y N -0.550 119.776 120.300 0.043 0.000 2.612 148 Y HA 0.253 4.802 4.550 -0.001 0.000 0.250 148 Y C -0.117 175.835 175.900 0.087 0.000 1.175 148 Y CA -0.671 57.454 58.100 0.040 0.000 1.205 148 Y CB 0.243 38.711 38.460 0.013 0.000 1.201 148 Y HN -0.165 nan 8.280 nan 0.000 0.532 149 K N 0.908 121.412 120.400 0.174 0.000 2.491 149 K HA 0.239 4.559 4.320 -0.000 0.000 0.279 149 K C 1.283 177.997 176.600 0.190 0.000 1.026 149 K CA 1.527 57.910 56.287 0.159 0.000 1.070 149 K CB -0.223 32.316 32.500 0.066 0.000 0.887 149 K HN 0.547 nan 8.250 nan 0.000 0.481 150 G N 2.828 111.819 108.800 0.317 0.000 2.175 150 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 150 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 150 G C -0.269 174.688 174.900 0.096 0.000 0.982 150 G CA 0.157 45.386 45.100 0.214 0.000 0.641 150 G HN 0.695 nan 8.290 nan 0.000 0.527 151 N N 0.752 119.521 118.700 0.116 0.000 2.626 151 N HA 0.480 5.220 4.740 -0.000 0.000 0.242 151 N C -1.552 173.857 175.510 -0.169 0.000 1.005 151 N CA -2.105 50.931 53.050 -0.023 0.000 0.905 151 N CB 1.846 40.370 38.487 0.062 0.000 1.128 151 N HN 0.061 nan 8.380 nan 0.000 0.512 152 P HA 0.050 nan 4.420 nan 0.000 0.247 152 P C 0.753 177.773 177.300 -0.468 0.000 1.225 152 P CA 0.341 62.958 63.100 -0.805 0.000 0.768 152 P CB 0.180 31.189 31.700 -1.152 0.000 1.020 153 T N -0.342 114.026 114.554 -0.310 0.000 2.759 153 T HA -0.052 4.298 4.350 -0.000 0.000 0.269 153 T C 1.004 175.506 174.700 -0.330 0.000 1.042 153 T CA 0.912 62.846 62.100 -0.276 0.000 1.140 153 T CB -0.377 68.368 68.868 -0.204 0.000 0.864 153 T HN -0.019 nan 8.240 nan 0.000 0.455 154 V N 3.679 123.404 119.914 -0.315 0.000 2.372 154 V HA 0.130 4.249 4.120 -0.000 0.000 0.261 154 V C 1.362 177.305 176.094 -0.251 0.000 1.055 154 V CA -0.281 61.816 62.300 -0.339 0.000 0.930 154 V CB 0.919 32.507 31.823 -0.392 0.000 1.031 154 V HN 0.347 nan 8.190 nan 0.000 0.479 155 V N 2.399 122.098 119.914 -0.358 0.000 3.354 155 V HA 0.671 4.790 4.120 -0.000 0.000 0.258 155 V C 0.851 176.892 176.094 -0.088 0.000 1.159 155 V CA 1.054 63.135 62.300 -0.365 0.000 1.125 155 V CB -0.333 30.960 31.823 -0.884 0.000 0.774 155 V HN 0.911 nan 8.190 nan 0.000 0.464 156 G N -0.745 108.032 108.800 -0.038 0.000 2.340 156 G HA2 0.516 4.476 3.960 -0.000 0.000 0.299 156 G HA3 0.516 4.476 3.960 -0.000 0.000 0.299 156 G C -2.042 172.961 174.900 0.171 0.000 1.291 156 G CA -0.720 44.512 45.100 0.219 0.000 0.841 156 G HN 0.058 nan 8.290 nan 0.000 0.500 157 F N 0.344 120.539 119.950 0.409 0.000 2.547 157 F HA 0.459 4.985 4.527 -0.001 0.000 0.316 157 F C -0.540 175.622 175.800 0.602 0.000 1.121 157 F CA -0.915 57.334 58.000 0.415 0.000 0.911 157 F CB 2.518 41.699 39.000 0.302 0.000 1.179 157 F HN 0.307 nan 8.300 nan 0.000 0.443 158 D N 3.844 124.681 120.400 0.728 0.000 2.402 158 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 158 D C 1.133 177.849 176.300 0.693 0.000 1.226 158 D CA 0.282 54.719 54.000 0.729 0.000 0.918 158 D CB 0.656 41.844 40.800 0.648 0.000 1.043 158 D HN 0.544 nan 8.370 nan 0.000 0.506 159 L N 2.685 124.336 121.223 0.713 0.000 2.079 159 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 159 L C 0.767 178.222 176.870 0.974 0.000 1.081 159 L CA 1.092 56.392 54.840 0.766 0.000 0.752 159 L CB -0.319 42.166 42.059 0.712 0.000 0.896 159 L HN 0.522 nan 8.230 nan 0.000 0.433 160 H N -1.431 118.046 119.070 0.678 0.000 3.099 160 H HA 0.263 4.819 4.556 -0.001 0.000 0.342 160 H C -0.719 174.687 175.328 0.130 0.000 1.054 160 H CA -0.986 55.270 56.048 0.347 0.000 1.328 160 H CB 0.893 30.719 29.762 0.106 0.000 1.876 160 H HN -0.079 nan 8.280 nan 0.000 0.495 161 N N 3.508 121.894 118.700 -0.523 0.000 2.442 161 N HA 0.101 4.841 4.740 -0.000 0.000 0.265 161 N C -0.655 174.584 175.510 -0.451 0.000 1.138 161 N CA 0.503 53.329 53.050 -0.373 0.000 0.956 161 N CB 0.337 38.532 38.487 -0.487 0.000 1.067 161 N HN 0.831 nan 8.380 nan 0.000 0.474 162 E N 0.209 120.283 120.200 -0.210 0.000 2.287 162 E HA -0.164 4.185 4.350 -0.000 0.000 0.229 162 E C -2.263 174.393 176.600 0.092 0.000 1.194 162 E CA -0.232 56.141 56.400 -0.044 0.000 0.704 162 E CB -0.729 29.016 29.700 0.076 0.000 1.216 162 E HN 0.567 nan 8.360 nan 0.000 0.381 163 P HA -0.012 nan 4.420 nan 0.000 0.267 163 P C -0.388 176.977 177.300 0.109 0.000 1.200 163 P CA 0.734 63.787 63.100 -0.079 0.000 0.772 163 P CB 0.529 31.915 31.700 -0.524 0.000 0.855 164 H N -1.278 117.630 119.070 -0.269 0.000 2.950 164 H HA 0.346 4.901 4.556 -0.001 0.000 0.272 164 H C -0.958 174.235 175.328 -0.226 0.000 1.495 164 H CA -0.943 54.941 56.048 -0.273 0.000 1.183 164 H CB -0.475 28.855 29.762 -0.718 0.000 1.867 164 H HN 0.157 nan 8.280 nan 0.000 0.597 165 D N 3.141 123.483 120.400 -0.096 0.000 2.586 165 D HA 0.045 4.685 4.640 -0.000 0.000 0.234 165 D C -1.375 174.769 176.300 -0.259 0.000 1.132 165 D CA -0.534 53.407 54.000 -0.098 0.000 0.860 165 D CB 0.565 41.359 40.800 -0.010 0.000 1.159 165 D HN 0.337 nan 8.370 nan 0.000 0.490 166 P HA 0.162 nan 4.420 nan 0.000 0.254 166 P C -0.365 176.918 177.300 -0.028 0.000 1.494 166 P CA -0.238 62.807 63.100 -0.092 0.000 0.961 166 P CB 0.123 31.763 31.700 -0.100 0.000 1.493 167 A N 0.667 123.469 122.820 -0.030 0.000 2.445 167 A HA 0.361 4.681 4.320 -0.000 0.000 0.242 167 A C 0.771 178.480 177.584 0.209 0.000 1.075 167 A CA -0.119 51.997 52.037 0.131 0.000 0.777 167 A CB -0.250 18.840 19.000 0.151 0.000 1.013 167 A HN 0.556 nan 8.150 nan 0.000 0.493 168 C N 1.528 120.988 119.300 0.266 0.000 2.562 168 C HA 0.828 5.288 4.460 -0.000 0.000 0.332 168 C C -0.348 174.873 174.990 0.386 0.000 1.201 168 C CA -1.184 58.011 59.018 0.294 0.000 1.803 168 C CB 1.053 28.908 27.740 0.193 0.000 2.328 168 C HN 0.876 nan 8.230 nan 0.000 0.500 169 W N 2.940 124.410 121.300 0.284 0.000 2.314 169 W HA 0.479 5.139 4.660 -0.001 0.000 0.310 169 W C 0.922 177.512 176.519 0.117 0.000 1.075 169 W CA 0.706 58.202 57.345 0.252 0.000 1.253 169 W CB 0.986 30.616 29.460 0.283 0.000 1.238 169 W HN 1.589 nan 8.180 nan 0.000 0.440 170 G N 3.257 111.987 108.800 -0.116 0.000 2.225 170 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.267 170 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.267 170 G C 0.786 175.480 174.900 -0.342 0.000 1.024 170 G CA 0.505 45.391 45.100 -0.356 0.000 0.784 170 G HN 1.050 nan 8.290 nan 0.000 0.507 171 C N -1.778 117.455 119.300 -0.111 0.000 2.618 171 C HA 0.597 5.057 4.460 -0.000 0.000 0.264 171 C C 2.481 177.442 174.990 -0.049 0.000 1.334 171 C CA 0.757 59.734 59.018 -0.068 0.000 1.731 171 C CB -0.731 27.015 27.740 0.009 0.000 1.852 171 C HN 2.307 nan 8.230 nan 0.000 0.566 172 G N 0.885 109.652 108.800 -0.055 0.000 2.234 172 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 172 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 172 G C -0.174 174.731 174.900 0.009 0.000 0.987 172 G CA 0.607 45.691 45.100 -0.026 0.000 0.625 172 G HN 0.675 nan 8.290 nan 0.000 0.532 173 D N 1.450 121.868 120.400 0.031 0.000 2.344 173 D HA 0.440 5.080 4.640 -0.000 0.000 0.253 173 D C -0.584 175.774 176.300 0.097 0.000 1.255 173 D CA -2.105 51.928 54.000 0.055 0.000 0.894 173 D CB 1.069 41.904 40.800 0.058 0.000 1.067 173 D HN 0.143 nan 8.370 nan 0.000 0.492 174 P HA -0.137 nan 4.420 nan 0.000 0.223 174 P C 1.191 178.633 177.300 0.237 0.000 1.144 174 P CA 0.876 64.053 63.100 0.128 0.000 0.783 174 P CB 0.178 31.923 31.700 0.074 0.000 0.771 175 S N -0.657 115.154 115.700 0.184 0.000 2.470 175 S HA -0.037 4.432 4.470 -0.000 0.000 0.225 175 S C 1.411 176.174 174.600 0.272 0.000 1.006 175 S CA 0.738 59.042 58.200 0.174 0.000 0.934 175 S CB -0.943 62.307 63.200 0.083 0.000 0.778 175 S HN 0.281 nan 8.310 nan 0.000 0.517 176 I N -2.652 118.116 120.570 0.331 0.000 4.541 176 I HA 0.459 4.629 4.170 -0.000 0.000 0.337 176 I C -0.388 176.005 176.117 0.459 0.000 1.338 176 I CA -0.477 61.042 61.300 0.364 0.000 1.244 176 I CB 0.374 38.464 38.000 0.151 0.000 1.417 176 I HN -0.102 nan 8.210 nan 0.000 0.501 177 D N 2.364 122.985 120.400 0.368 0.000 2.402 177 D HA -0.045 4.595 4.640 -0.000 0.000 0.235 177 D C 0.813 177.128 176.300 0.026 0.000 1.226 177 D CA -0.266 53.825 54.000 0.152 0.000 0.918 177 D CB 0.301 41.111 40.800 0.015 0.000 1.043 177 D HN 0.523 nan 8.370 nan 0.000 0.506 178 W N 5.488 126.702 121.300 -0.144 0.000 2.342 178 W HA -0.205 4.455 4.660 -0.000 0.000 0.297 178 W C 1.715 177.905 176.519 -0.548 0.000 1.213 178 W CA 0.239 57.354 57.345 -0.383 0.000 1.251 178 W CB 0.164 29.581 29.460 -0.072 0.000 1.136 178 W HN 0.376 nan 8.180 nan 0.000 0.526 179 R N 1.184 121.158 120.500 -0.877 0.000 2.094 179 R HA -0.225 4.115 4.340 -0.000 0.000 0.239 179 R C 2.271 178.139 176.300 -0.719 0.000 1.137 179 R CA 2.092 57.495 56.100 -1.162 0.000 0.943 179 R CB -1.152 28.396 30.300 -1.254 0.000 0.850 179 R HN 0.352 nan 8.270 nan 0.000 0.433 180 L N 0.201 121.136 121.223 -0.481 0.000 2.093 180 L HA -0.099 4.240 4.340 -0.000 0.000 0.208 180 L C 2.802 179.433 176.870 -0.400 0.000 1.085 180 L CA 1.232 55.871 54.840 -0.335 0.000 0.755 180 L CB -0.593 41.355 42.059 -0.185 0.000 0.904 180 L HN 0.236 nan 8.230 nan 0.000 0.435 181 A N 0.272 122.742 122.820 -0.583 0.000 1.898 181 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 181 A C 2.591 179.843 177.584 -0.553 0.000 1.181 181 A CA 1.610 53.264 52.037 -0.637 0.000 0.620 181 A CB -0.701 17.419 19.000 -1.466 0.000 0.819 181 A HN 0.370 nan 8.150 nan 0.000 0.442 182 A N -0.006 122.206 122.820 -1.012 0.000 1.892 182 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 182 A C 1.913 179.236 177.584 -0.435 0.000 1.188 182 A CA 1.856 53.368 52.037 -0.874 0.000 0.631 182 A CB -0.659 17.610 19.000 -1.218 0.000 0.822 182 A HN 0.653 nan 8.150 nan 0.000 0.447 183 E N -1.015 118.945 120.200 -0.400 0.000 2.058 183 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 183 E C 2.303 178.777 176.600 -0.210 0.000 0.997 183 E CA 1.426 57.678 56.400 -0.247 0.000 0.801 183 E CB -0.190 29.387 29.700 -0.204 0.000 0.746 183 E HN 0.637 nan 8.360 nan 0.000 0.450 184 R N 0.779 121.150 120.500 -0.214 0.000 2.083 184 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 184 R C 2.184 178.352 176.300 -0.220 0.000 1.137 184 R CA 1.610 57.611 56.100 -0.166 0.000 0.951 184 R CB -0.233 30.005 30.300 -0.105 0.000 0.851 184 R HN 0.158 nan 8.270 nan 0.000 0.434 185 A N -0.032 122.599 122.820 -0.316 0.000 1.872 185 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 185 A C 2.406 179.790 177.584 -0.333 0.000 1.187 185 A CA 1.384 53.122 52.037 -0.498 0.000 0.614 185 A CB -1.391 17.079 19.000 -0.883 0.000 0.826 185 A HN 0.571 nan 8.150 nan 0.000 0.442 186 G N 0.398 109.058 108.800 -0.233 0.000 2.529 186 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.219 186 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.219 186 G C 1.379 176.184 174.900 -0.160 0.000 1.177 186 G CA 1.347 46.351 45.100 -0.160 0.000 0.773 186 G HN 0.519 nan 8.290 nan 0.000 0.573 187 N N 1.054 119.661 118.700 -0.155 0.000 2.309 187 N HA 0.010 4.750 4.740 -0.000 0.000 0.182 187 N C 2.363 177.790 175.510 -0.138 0.000 1.018 187 N CA 1.095 54.068 53.050 -0.129 0.000 0.876 187 N CB -0.391 38.030 38.487 -0.109 0.000 0.972 187 N HN 0.356 nan 8.380 nan 0.000 0.434 188 A N 0.399 123.115 122.820 -0.174 0.000 1.897 188 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 188 A C 2.450 179.923 177.584 -0.185 0.000 1.181 188 A CA 1.000 52.934 52.037 -0.171 0.000 0.620 188 A CB -0.676 18.205 19.000 -0.197 0.000 0.821 188 A HN 0.077 nan 8.150 nan 0.000 0.443 189 V N 0.417 120.193 119.914 -0.230 0.000 2.295 189 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 189 V C 2.524 178.517 176.094 -0.169 0.000 1.049 189 V CA 2.001 64.152 62.300 -0.249 0.000 1.024 189 V CB -0.801 30.828 31.823 -0.324 0.000 0.648 189 V HN 0.587 nan 8.190 nan 0.000 0.447 190 L N -0.175 120.965 121.223 -0.139 0.000 2.261 190 L HA -0.164 4.176 4.340 -0.000 0.000 0.216 190 L C 2.425 179.234 176.870 -0.102 0.000 1.114 190 L CA 1.282 56.055 54.840 -0.111 0.000 0.777 190 L CB -0.615 41.386 42.059 -0.097 0.000 0.910 190 L HN 0.283 nan 8.230 nan 0.000 0.440 191 S N -0.950 114.688 115.700 -0.105 0.000 2.481 191 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 191 S C 1.824 176.374 174.600 -0.083 0.000 0.996 191 S CA 0.577 58.725 58.200 -0.087 0.000 0.942 191 S CB 0.168 63.317 63.200 -0.084 0.000 0.768 191 S HN 0.210 nan 8.310 nan 0.000 0.520 192 V N 0.899 120.755 119.914 -0.096 0.000 2.949 192 V HA 0.242 4.362 4.120 -0.000 0.000 0.245 192 V C 0.444 176.492 176.094 -0.077 0.000 1.086 192 V CA 0.452 62.703 62.300 -0.082 0.000 1.097 192 V CB -0.152 31.616 31.823 -0.092 0.000 0.762 192 V HN 0.396 nan 8.190 nan 0.000 0.470 193 N N -0.035 118.607 118.700 -0.097 0.000 2.875 193 N HA 0.209 4.949 4.740 -0.000 0.000 0.253 193 N C -2.665 172.752 175.510 -0.156 0.000 1.296 193 N CA -1.101 51.872 53.050 -0.127 0.000 0.816 193 N CB 1.950 40.359 38.487 -0.129 0.000 1.504 193 N HN -0.076 nan 8.380 nan 0.000 0.582 194 P HA 0.068 nan 4.420 nan 0.000 0.237 194 P C 0.351 177.559 177.300 -0.152 0.000 1.178 194 P CA 0.600 63.627 63.100 -0.123 0.000 0.766 194 P CB 0.388 32.034 31.700 -0.091 0.000 0.876 195 N N -0.360 118.179 118.700 -0.267 0.000 2.463 195 N HA 0.031 4.770 4.740 -0.000 0.000 0.181 195 N C 0.797 176.117 175.510 -0.316 0.000 1.078 195 N CA 0.279 53.125 53.050 -0.339 0.000 0.902 195 N CB -0.131 37.937 38.487 -0.698 0.000 0.970 195 N HN 0.269 nan 8.380 nan 0.000 0.451 196 L N 1.349 122.417 121.223 -0.259 0.000 2.439 196 L HA 0.169 4.509 4.340 -0.000 0.000 0.269 196 L C 0.521 177.368 176.870 -0.039 0.000 1.179 196 L CA -0.277 54.501 54.840 -0.103 0.000 0.828 196 L CB 0.683 42.774 42.059 0.053 0.000 1.106 196 L HN -0.124 nan 8.230 nan 0.000 0.467 197 L N 3.539 124.753 121.223 -0.015 0.000 2.395 197 L HA 0.294 4.634 4.340 -0.000 0.000 0.269 197 L C -0.314 176.457 176.870 -0.165 0.000 1.133 197 L CA -0.525 54.224 54.840 -0.152 0.000 0.812 197 L CB 0.944 42.821 42.059 -0.302 0.000 1.125 197 L HN 0.360 nan 8.230 nan 0.000 0.452 198 I N 3.074 123.489 120.570 -0.258 0.000 2.354 198 I HA 0.262 4.432 4.170 -0.000 0.000 0.286 198 I C -0.403 175.625 176.117 -0.148 0.000 1.007 198 I CA -0.392 60.858 61.300 -0.083 0.000 1.167 198 I CB 0.677 38.650 38.000 -0.045 0.000 1.320 198 I HN 0.280 nan 8.210 nan 0.000 0.458 199 F N 5.866 125.990 119.950 0.291 0.000 2.371 199 F HA 0.374 4.901 4.527 -0.000 0.000 0.363 199 F C 0.479 176.556 175.800 0.461 0.000 1.122 199 F CA -0.749 57.495 58.000 0.407 0.000 1.129 199 F CB 1.088 40.444 39.000 0.593 0.000 1.173 199 F HN 0.052 nan 8.300 nan 0.000 0.489 200 V N 3.934 124.183 119.914 0.558 0.000 2.347 200 V HA 0.250 4.370 4.120 -0.000 0.000 0.280 200 V C 0.131 176.688 176.094 0.772 0.000 1.021 200 V CA -1.016 61.668 62.300 0.639 0.000 0.847 200 V CB 0.900 33.008 31.823 0.475 0.000 0.990 200 V HN 0.692 nan 8.190 nan 0.000 0.444 201 E N 2.573 123.247 120.200 0.791 0.000 2.369 201 E HA 0.481 4.831 4.350 -0.000 0.000 0.255 201 E C 0.705 177.775 176.600 0.784 0.000 1.172 201 E CA -0.102 56.644 56.400 0.577 0.000 0.932 201 E CB 1.005 30.855 29.700 0.250 0.000 1.040 201 E HN 0.783 nan 8.360 nan 0.000 0.454 202 G N -0.140 108.954 108.800 0.491 0.000 2.535 202 G HA2 0.373 4.333 3.960 -0.000 0.000 0.282 202 G HA3 0.373 4.333 3.960 -0.000 0.000 0.282 202 G C 0.169 175.368 174.900 0.499 0.000 1.350 202 G CA -0.122 45.276 45.100 0.497 0.000 1.039 202 G HN 0.366 nan 8.290 nan 0.000 0.509 203 V N -3.087 117.123 119.914 0.494 0.000 4.876 203 V HA 0.551 4.671 4.120 -0.000 0.000 0.280 203 V C 1.240 177.564 176.094 0.383 0.000 1.427 203 V CA 0.363 62.909 62.300 0.410 0.000 0.805 203 V CB 0.854 32.959 31.823 0.471 0.000 1.337 203 V HN 0.746 nan 8.190 nan 0.000 0.439 204 Q N -0.496 119.521 119.800 0.362 0.000 2.471 204 Q HA 0.343 4.682 4.340 -0.000 0.000 0.241 204 Q C 0.285 176.498 176.000 0.355 0.000 0.886 204 Q CA 0.422 56.461 55.803 0.393 0.000 0.953 204 Q CB 1.111 30.081 28.738 0.386 0.000 1.108 204 Q HN 0.818 nan 8.270 nan 0.000 0.575 205 S N -0.203 115.687 115.700 0.317 0.000 2.536 205 S HA 0.530 4.999 4.470 -0.000 0.000 0.287 205 S C -1.942 172.870 174.600 0.354 0.000 1.101 205 S CA -0.545 57.827 58.200 0.288 0.000 0.950 205 S CB 1.611 64.934 63.200 0.204 0.000 1.056 205 S HN 0.345 nan 8.310 nan 0.000 0.481 206 Y N 2.060 122.456 120.300 0.160 0.000 2.401 206 Y HA 0.323 4.873 4.550 -0.001 0.000 0.330 206 Y C -0.251 175.716 175.900 0.111 0.000 1.071 206 Y CA -0.516 57.673 58.100 0.149 0.000 1.049 206 Y CB 0.922 39.466 38.460 0.140 0.000 1.239 206 Y HN 0.741 nan 8.280 nan 0.000 0.437 207 N N 4.091 122.581 118.700 -0.350 0.000 2.716 207 N HA -0.215 4.524 4.740 -0.000 0.000 0.250 207 N C 0.919 176.406 175.510 -0.037 0.000 1.033 207 N CA 1.987 54.903 53.050 -0.223 0.000 0.727 207 N CB -1.094 37.245 38.487 -0.247 0.000 0.950 207 N HN 1.386 nan 8.380 nan 0.000 0.541 208 G N -1.460 107.345 108.800 0.009 0.000 2.184 208 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 208 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 208 G C -0.169 174.778 174.900 0.079 0.000 0.975 208 G CA 0.522 45.647 45.100 0.042 0.000 0.642 208 G HN 0.672 nan 8.290 nan 0.000 0.536 209 D N 0.561 121.030 120.400 0.116 0.000 2.210 209 D HA 0.653 5.293 4.640 -0.000 0.000 0.249 209 D C 0.105 176.524 176.300 0.198 0.000 1.062 209 D CA 0.131 54.220 54.000 0.148 0.000 0.891 209 D CB 1.013 41.900 40.800 0.145 0.000 1.186 209 D HN 0.092 nan 8.370 nan 0.000 0.432 210 S N 2.158 117.983 115.700 0.208 0.000 2.542 210 S HA 0.553 5.023 4.470 -0.000 0.000 0.293 210 S C -1.345 173.459 174.600 0.341 0.000 1.089 210 S CA -0.614 57.732 58.200 0.244 0.000 0.961 210 S CB 1.188 64.486 63.200 0.164 0.000 1.062 210 S HN 0.533 nan 8.310 nan 0.000 0.483 211 Y N -0.353 120.062 120.300 0.191 0.000 2.728 211 Y HA 0.539 5.088 4.550 -0.000 0.000 0.330 211 Y C -1.453 174.556 175.900 0.182 0.000 1.234 211 Y CA -1.556 56.658 58.100 0.190 0.000 1.070 211 Y CB 0.772 39.388 38.460 0.261 0.000 1.300 211 Y HN 0.763 nan 8.280 nan 0.000 0.467 212 W N 2.298 123.426 121.300 -0.286 0.000 2.209 212 W HA 0.028 4.687 4.660 -0.001 0.000 0.344 212 W C -0.600 176.034 176.519 0.192 0.000 1.285 212 W CA -0.224 57.052 57.345 -0.115 0.000 1.267 212 W CB 0.136 29.470 29.460 -0.210 0.000 1.167 212 W HN 0.274 nan 8.180 nan 0.000 0.574 213 W N 1.534 122.970 121.300 0.227 0.000 2.231 213 W HA 0.283 4.943 4.660 -0.001 0.000 0.341 213 W C 1.249 177.814 176.519 0.077 0.000 1.298 213 W CA -0.058 57.337 57.345 0.083 0.000 1.266 213 W CB -1.032 28.300 29.460 -0.214 0.000 1.172 213 W HN 0.855 nan 8.180 nan 0.000 0.568 214 G N 0.689 109.654 108.800 0.276 0.000 2.189 214 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.267 214 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.267 214 G C 0.991 175.969 174.900 0.129 0.000 0.975 214 G CA 0.533 45.660 45.100 0.044 0.000 0.644 214 G HN 1.060 nan 8.290 nan 0.000 0.537 215 G N -0.708 108.312 108.800 0.366 0.000 2.887 215 G HA2 0.205 4.165 3.960 -0.000 0.000 0.211 215 G HA3 0.205 4.165 3.960 -0.000 0.000 0.211 215 G C 0.511 175.745 174.900 0.556 0.000 1.152 215 G CA 0.543 45.983 45.100 0.567 0.000 0.769 215 G HN 0.482 nan 8.290 nan 0.000 0.541 216 N N 0.854 119.818 118.700 0.439 0.000 2.462 216 N HA 0.324 5.064 4.740 -0.000 0.000 0.242 216 N C 0.117 175.660 175.510 0.054 0.000 1.010 216 N CA -0.209 52.998 53.050 0.263 0.000 0.939 216 N CB 1.228 39.907 38.487 0.319 0.000 1.127 216 N HN -0.000 nan 8.380 nan 0.000 0.509 217 L N 3.075 124.257 121.223 -0.068 0.000 3.014 217 L HA 0.195 4.535 4.340 -0.000 0.000 0.263 217 L C 1.852 178.484 176.870 -0.397 0.000 1.207 217 L CA -0.040 54.566 54.840 -0.390 0.000 1.017 217 L CB 0.281 42.161 42.059 -0.299 0.000 1.360 217 L HN 0.467 nan 8.230 nan 0.000 0.560 218 Q N 0.339 119.955 119.800 -0.306 0.000 2.173 218 Q HA -0.206 4.134 4.340 -0.000 0.000 0.208 218 Q C 2.022 177.570 176.000 -0.752 0.000 0.989 218 Q CA 1.786 57.356 55.803 -0.390 0.000 0.872 218 Q CB -0.201 28.365 28.738 -0.287 0.000 0.909 218 Q HN 0.642 nan 8.270 nan 0.000 0.420 219 G N -0.257 107.788 108.800 -1.259 0.000 2.880 219 G HA2 0.116 4.076 3.960 -0.000 0.000 0.209 219 G HA3 0.116 4.076 3.960 -0.000 0.000 0.209 219 G C 1.357 175.995 174.900 -0.437 0.000 1.157 219 G CA 0.501 45.037 45.100 -0.941 0.000 0.779 219 G HN 0.363 nan 8.290 nan 0.000 0.539 220 A N 1.174 123.554 122.820 -0.733 0.000 1.902 220 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 220 A C 2.656 180.246 177.584 0.010 0.000 1.181 220 A CA 2.022 53.839 52.037 -0.366 0.000 0.623 220 A CB -0.971 17.509 19.000 -0.867 0.000 0.818 220 A HN 0.441 nan 8.150 nan 0.000 0.443 221 G N -0.967 107.882 108.800 0.082 0.000 2.476 221 G HA2 -0.318 3.641 3.960 -0.000 0.000 0.218 221 G HA3 -0.318 3.641 3.960 -0.000 0.000 0.218 221 G C 1.669 176.582 174.900 0.021 0.000 1.164 221 G CA 1.211 46.394 45.100 0.139 0.000 0.768 221 G HN 0.616 nan 8.290 nan 0.000 0.560 222 Q N -1.011 118.740 119.800 -0.083 0.000 2.212 222 Q HA 0.049 4.389 4.340 -0.000 0.000 0.199 222 Q C -0.109 175.643 176.000 -0.413 0.000 0.950 222 Q CA 0.456 56.075 55.803 -0.307 0.000 0.863 222 Q CB 0.181 28.633 28.738 -0.476 0.000 0.944 222 Q HN 0.587 nan 8.270 nan 0.000 0.465 223 Y N 1.229 121.692 120.300 0.271 0.000 2.787 223 Y HA 0.407 4.957 4.550 -0.000 0.000 0.352 223 Y C -2.300 173.881 175.900 0.468 0.000 1.027 223 Y CA -2.959 55.348 58.100 0.346 0.000 1.219 223 Y CB 0.924 39.625 38.460 0.401 0.000 1.110 223 Y HN 0.107 nan 8.280 nan 0.000 0.614 224 P HA 0.033 nan 4.420 nan 0.000 0.271 224 P C -0.050 177.462 177.300 0.354 0.000 1.218 224 P CA -0.003 63.349 63.100 0.420 0.000 0.780 224 P CB 1.890 33.751 31.700 0.270 0.000 0.901 225 V N 3.517 123.676 119.914 0.408 0.000 2.470 225 V HA 0.086 4.206 4.120 -0.000 0.000 0.276 225 V C 0.584 176.735 176.094 0.096 0.000 1.040 225 V CA 0.026 62.431 62.300 0.174 0.000 1.008 225 V CB 0.987 32.907 31.823 0.161 0.000 0.990 225 V HN 0.251 nan 8.190 nan 0.000 0.477 226 V N 7.227 127.159 119.914 0.029 0.000 2.376 226 V HA 0.464 4.583 4.120 -0.000 0.000 0.287 226 V C -0.088 175.989 176.094 -0.028 0.000 1.015 226 V CA -0.407 61.901 62.300 0.013 0.000 0.834 226 V CB 1.433 33.271 31.823 0.025 0.000 1.001 226 V HN 0.630 nan 8.190 nan 0.000 0.428 227 L N 3.112 124.313 121.223 -0.037 0.000 2.358 227 L HA 0.518 4.857 4.340 -0.000 0.000 0.268 227 L C 1.350 178.192 176.870 -0.047 0.000 1.032 227 L CA -0.490 54.316 54.840 -0.056 0.000 0.805 227 L CB 1.230 43.247 42.059 -0.069 0.000 1.253 227 L HN 0.540 nan 8.230 nan 0.000 0.452 228 N N -0.579 118.088 118.700 -0.055 0.000 2.309 228 N HA -0.036 4.704 4.740 -0.000 0.000 0.182 228 N C -0.392 175.091 175.510 -0.045 0.000 1.018 228 N CA 0.495 53.516 53.050 -0.048 0.000 0.876 228 N CB 0.337 38.791 38.487 -0.055 0.000 0.972 228 N HN 0.200 nan 8.380 nan 0.000 0.434 229 V N 2.375 122.258 119.914 -0.051 0.000 2.448 229 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 229 V C -2.259 173.810 176.094 -0.041 0.000 1.025 229 V CA -1.837 60.435 62.300 -0.046 0.000 0.859 229 V CB 1.633 33.424 31.823 -0.054 0.000 0.988 229 V HN -0.055 nan 8.190 nan 0.000 0.431 230 P HA 0.267 nan 4.420 nan 0.000 0.274 230 P C -0.119 177.172 177.300 -0.015 0.000 1.231 230 P CA -0.236 62.850 63.100 -0.023 0.000 0.790 230 P CB 0.080 31.769 31.700 -0.018 0.000 0.951 231 N N 0.288 118.983 118.700 -0.007 0.000 2.738 231 N HA -0.191 4.548 4.740 -0.000 0.000 0.249 231 N C 0.340 175.857 175.510 0.010 0.000 1.047 231 N CA 0.257 53.316 53.050 0.016 0.000 0.707 231 N CB -0.883 37.644 38.487 0.067 0.000 0.937 231 N HN 0.388 nan 8.380 nan 0.000 0.545 232 R N -0.588 119.887 120.500 -0.042 0.000 2.419 232 R HA 0.262 4.602 4.340 -0.000 0.000 0.235 232 R C 0.124 176.333 176.300 -0.152 0.000 0.899 232 R CA -0.169 55.886 56.100 -0.075 0.000 1.048 232 R CB 0.253 30.510 30.300 -0.071 0.000 1.182 232 R HN 0.353 nan 8.270 nan 0.000 0.544 233 L N 1.610 122.741 121.223 -0.154 0.000 2.264 233 L HA 0.402 4.741 4.340 -0.000 0.000 0.289 233 L C -0.782 175.928 176.870 -0.267 0.000 1.044 233 L CA -0.455 54.246 54.840 -0.230 0.000 0.807 233 L CB 1.514 43.430 42.059 -0.239 0.000 1.192 233 L HN -0.274 nan 8.230 nan 0.000 0.425 234 V N 5.691 125.428 119.914 -0.296 0.000 2.495 234 V HA 0.403 4.523 4.120 -0.000 0.000 0.298 234 V C -0.545 175.580 176.094 0.052 0.000 1.031 234 V CA -0.614 61.611 62.300 -0.124 0.000 0.871 234 V CB 1.330 33.065 31.823 -0.147 0.000 0.988 234 V HN 0.602 nan 8.190 nan 0.000 0.432 235 Y N 1.847 122.335 120.300 0.314 0.000 2.320 235 Y HA 0.557 5.107 4.550 -0.001 0.000 0.324 235 Y C 0.814 176.982 175.900 0.448 0.000 1.190 235 Y CA 0.231 58.546 58.100 0.358 0.000 1.215 235 Y CB 1.869 40.482 38.460 0.254 0.000 1.221 235 Y HN 0.626 nan 8.280 nan 0.000 0.486 236 S N 1.359 117.421 115.700 0.602 0.000 2.568 236 S HA 0.902 5.372 4.470 -0.000 0.000 0.293 236 S C -1.186 173.520 174.600 0.177 0.000 1.089 236 S CA -0.440 58.000 58.200 0.399 0.000 0.945 236 S CB 1.138 64.576 63.200 0.396 0.000 1.077 236 S HN 0.815 nan 8.310 nan 0.000 0.485 237 A N 2.381 125.166 122.820 -0.058 0.000 2.527 237 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 237 A C -1.435 176.075 177.584 -0.123 0.000 1.117 237 A CA -0.633 51.281 52.037 -0.205 0.000 0.723 237 A CB 1.099 19.671 19.000 -0.714 0.000 1.313 237 A HN 0.963 nan 8.150 nan 0.000 0.411 238 H N -0.614 118.336 119.070 -0.200 0.000 2.747 238 H HA 0.613 5.168 4.556 -0.001 0.000 0.371 238 H C -1.682 173.468 175.328 -0.296 0.000 1.161 238 H CA -0.572 55.303 56.048 -0.288 0.000 1.167 238 H CB 2.387 32.051 29.762 -0.163 0.000 1.732 238 H HN 0.745 nan 8.280 nan 0.000 0.544 239 D N 0.840 120.937 120.400 -0.506 0.000 2.927 239 D HA 0.292 4.932 4.640 -0.000 0.000 0.219 239 D C -1.632 174.150 176.300 -0.865 0.000 1.248 239 D CA -0.240 53.491 54.000 -0.447 0.000 0.861 239 D CB 1.648 42.581 40.800 0.221 0.000 1.677 239 D HN 0.282 nan 8.370 nan 0.000 0.511 240 Y N 0.859 120.468 120.300 -1.151 0.000 2.698 240 Y HA 0.854 5.404 4.550 -0.000 0.000 0.332 240 Y C 0.409 175.695 175.900 -1.023 0.000 1.119 240 Y CA -0.658 56.733 58.100 -1.181 0.000 1.109 240 Y CB 1.669 39.121 38.460 -1.679 0.000 1.308 240 Y HN 0.509 nan 8.280 nan 0.000 0.499 241 A N -0.506 121.727 122.820 -0.979 0.000 2.726 241 A HA 0.469 4.788 4.320 -0.000 0.000 0.248 241 A C 0.970 178.181 177.584 -0.622 0.000 1.249 241 A CA 0.145 51.589 52.037 -0.988 0.000 0.846 241 A CB -0.061 18.010 19.000 -1.548 0.000 1.391 241 A HN 0.847 nan 8.150 nan 0.000 0.497 242 T N -1.648 112.415 114.554 -0.819 0.000 2.881 242 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 242 T C 1.815 176.327 174.700 -0.314 0.000 1.068 242 T CA 2.372 64.176 62.100 -0.492 0.000 1.131 242 T CB -0.777 67.781 68.868 -0.515 0.000 0.871 242 T HN 1.367 nan 8.240 nan 0.000 0.479 243 S N 0.396 115.905 115.700 -0.319 0.000 2.419 243 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 243 S C 1.906 176.363 174.600 -0.238 0.000 1.016 243 S CA 0.934 58.996 58.200 -0.229 0.000 0.974 243 S CB -0.667 62.421 63.200 -0.186 0.000 0.786 243 S HN 0.408 nan 8.310 nan 0.000 0.492 244 V N 0.397 120.132 119.914 -0.298 0.000 2.949 244 V HA 0.477 4.597 4.120 -0.000 0.000 0.245 244 V C 1.291 177.259 176.094 -0.210 0.000 1.086 244 V CA 1.004 63.095 62.300 -0.349 0.000 1.097 244 V CB 0.096 31.540 31.823 -0.632 0.000 0.762 244 V HN 0.817 nan 8.190 nan 0.000 0.470 245 G N -0.039 108.709 108.800 -0.087 0.000 2.356 245 G HA2 0.413 4.373 3.960 -0.000 0.000 0.294 245 G HA3 0.413 4.373 3.960 -0.000 0.000 0.294 245 G C -3.407 171.502 174.900 0.015 0.000 1.423 245 G CA -0.592 44.498 45.100 -0.018 0.000 0.806 245 G HN -0.099 nan 8.290 nan 0.000 0.527 246 P HA 0.495 nan 4.420 nan 0.000 0.286 246 P C -1.334 175.818 177.300 -0.246 0.000 1.261 246 P CA -0.248 62.780 63.100 -0.120 0.000 0.821 246 P CB 1.978 33.594 31.700 -0.141 0.000 1.013 247 Q N 0.490 120.106 119.800 -0.306 0.000 2.377 247 Q HA 0.217 4.556 4.340 -0.000 0.000 0.279 247 Q C 1.063 176.582 176.000 -0.802 0.000 1.049 247 Q CA -0.446 54.846 55.803 -0.852 0.000 0.825 247 Q CB 1.767 29.533 28.738 -1.620 0.000 1.401 247 Q HN 0.474 nan 8.270 nan 0.000 0.404 248 T N -2.379 111.710 114.554 -0.774 0.000 2.759 248 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 248 T C 1.448 175.965 174.700 -0.305 0.000 1.042 248 T CA 1.911 63.773 62.100 -0.396 0.000 1.140 248 T CB -0.408 68.330 68.868 -0.217 0.000 0.864 248 T HN 0.761 nan 8.240 nan 0.000 0.455 249 W N 0.650 121.817 121.300 -0.222 0.000 2.525 249 W HA 0.289 4.949 4.660 -0.000 0.000 0.259 249 W C 1.367 177.712 176.519 -0.290 0.000 1.253 249 W CA -0.533 56.664 57.345 -0.247 0.000 1.262 249 W CB -1.341 27.928 29.460 -0.318 0.000 1.122 249 W HN 0.134 nan 8.180 nan 0.000 0.607 250 F N 0.908 120.735 119.950 -0.205 0.000 2.661 250 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 250 F C 2.087 177.696 175.800 -0.320 0.000 1.137 250 F CA 1.079 58.834 58.000 -0.408 0.000 1.454 250 F CB -0.151 38.587 39.000 -0.436 0.000 1.103 250 F HN -0.161 nan 8.300 nan 0.000 0.577 251 S N -1.771 113.902 115.700 -0.045 0.000 2.517 251 S HA -0.056 4.414 4.470 -0.000 0.000 0.214 251 S C 0.489 175.106 174.600 0.028 0.000 0.991 251 S CA -0.247 57.940 58.200 -0.022 0.000 0.906 251 S CB -0.165 63.006 63.200 -0.049 0.000 0.789 251 S HN 0.204 nan 8.310 nan 0.000 0.513 252 D N 2.824 123.265 120.400 0.068 0.000 2.488 252 D HA 0.005 4.645 4.640 -0.000 0.000 0.238 252 D C -1.502 174.879 176.300 0.134 0.000 1.138 252 D CA -1.180 52.881 54.000 0.102 0.000 0.873 252 D CB 1.232 42.111 40.800 0.131 0.000 1.183 252 D HN 0.068 nan 8.370 nan 0.000 0.458 253 P HA -0.129 nan 4.420 nan 0.000 0.222 253 P C 1.090 178.461 177.300 0.119 0.000 1.147 253 P CA 1.166 64.324 63.100 0.097 0.000 0.790 253 P CB -0.042 31.696 31.700 0.062 0.000 0.780 254 T N -4.861 109.763 114.554 0.117 0.000 3.107 254 T HA 0.041 4.390 4.350 -0.000 0.000 0.249 254 T C 0.441 175.212 174.700 0.118 0.000 1.096 254 T CA -0.657 61.498 62.100 0.092 0.000 1.012 254 T CB -1.126 67.769 68.868 0.046 0.000 0.977 254 T HN -0.146 nan 8.240 nan 0.000 0.527 255 F N 4.417 124.399 119.950 0.053 0.000 2.623 255 F HA 0.237 4.764 4.527 -0.000 0.000 0.386 255 F C -1.576 174.281 175.800 0.095 0.000 1.068 255 F CA -1.660 56.389 58.000 0.082 0.000 1.265 255 F CB 1.036 40.127 39.000 0.151 0.000 1.026 255 F HN 0.036 nan 8.300 nan 0.000 0.568 256 P HA 0.093 nan 4.420 nan 0.000 0.269 256 P C -0.099 176.902 177.300 -0.497 0.000 1.478 256 P CA 0.253 62.646 63.100 -1.180 0.000 1.045 256 P CB 0.068 31.078 31.700 -1.150 0.000 1.512 257 N N 1.336 119.890 118.700 -0.243 0.000 2.550 257 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 257 N C 1.036 176.445 175.510 -0.169 0.000 1.110 257 N CA 0.563 53.518 53.050 -0.158 0.000 0.912 257 N CB -0.058 38.384 38.487 -0.075 0.000 0.968 257 N HN 0.327 nan 8.380 nan 0.000 0.448 258 N N 1.009 119.602 118.700 -0.177 0.000 2.354 258 N HA -0.067 4.673 4.740 -0.000 0.000 0.179 258 N C 1.551 176.836 175.510 -0.375 0.000 1.021 258 N CA 0.559 53.499 53.050 -0.183 0.000 0.887 258 N CB -0.347 38.097 38.487 -0.070 0.000 0.974 258 N HN 0.037 nan 8.380 nan 0.000 0.437 259 M N 0.969 120.232 119.600 -0.561 0.000 2.082 259 M HA -0.026 4.454 4.480 -0.000 0.000 0.258 259 M C -0.547 174.995 176.300 -1.264 0.000 1.069 259 M CA 1.138 55.755 55.300 -1.137 0.000 1.102 259 M CB -2.374 29.362 32.600 -1.441 0.000 1.336 259 M HN 0.054 nan 8.290 nan 0.000 0.404 260 P HA -0.120 nan 4.420 nan 0.000 0.217 260 P C 1.507 178.633 177.300 -0.290 0.000 1.148 260 P CA 1.916 64.844 63.100 -0.287 0.000 0.828 260 P CB -0.397 31.308 31.700 0.008 0.000 0.783 261 G N -0.643 107.967 108.800 -0.317 0.000 2.404 261 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 261 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 261 G C 1.466 176.154 174.900 -0.354 0.000 1.174 261 G CA 0.560 45.506 45.100 -0.257 0.000 0.780 261 G HN 0.220 nan 8.290 nan 0.000 0.537 262 I N -0.427 119.817 120.570 -0.543 0.000 2.179 262 I HA -0.135 4.034 4.170 -0.000 0.000 0.242 262 I C 2.630 178.410 176.117 -0.562 0.000 1.088 262 I CA 0.881 61.810 61.300 -0.618 0.000 1.357 262 I CB -0.201 37.224 38.000 -0.958 0.000 1.051 262 I HN 0.174 nan 8.210 nan 0.000 0.409 263 W N 1.065 121.967 121.300 -0.663 0.000 2.338 263 W HA -0.185 4.475 4.660 -0.001 0.000 0.304 263 W C 2.564 178.426 176.519 -1.093 0.000 1.212 263 W CA 0.915 57.618 57.345 -1.071 0.000 1.264 263 W CB -1.608 26.975 29.460 -1.461 0.000 1.142 263 W HN 0.221 nan 8.180 nan 0.000 0.512 264 N N 0.530 119.011 118.700 -0.365 0.000 2.142 264 N HA -0.149 4.590 4.740 -0.000 0.000 0.186 264 N C 1.659 177.112 175.510 -0.095 0.000 1.023 264 N CA 1.634 54.602 53.050 -0.135 0.000 0.852 264 N CB -0.588 37.907 38.487 0.013 0.000 0.998 264 N HN 0.095 nan 8.380 nan 0.000 0.424 265 K N 1.173 121.467 120.400 -0.177 0.000 2.026 265 K HA 0.022 4.342 4.320 -0.000 0.000 0.208 265 K C 1.493 178.036 176.600 -0.094 0.000 1.048 265 K CA 1.216 57.416 56.287 -0.145 0.000 0.929 265 K CB 0.005 32.392 32.500 -0.188 0.000 0.713 265 K HN 0.115 nan 8.250 nan 0.000 0.439 266 N N -1.049 117.495 118.700 -0.260 0.000 2.376 266 N HA -0.023 4.716 4.740 -0.000 0.000 0.177 266 N C 0.772 176.338 175.510 0.094 0.000 1.024 266 N CA 1.452 54.391 53.050 -0.186 0.000 0.893 266 N CB 0.351 38.474 38.487 -0.607 0.000 0.980 266 N HN 0.540 nan 8.380 nan 0.000 0.439 267 W N -2.428 118.874 121.300 0.003 0.000 2.646 267 W HA 0.354 5.014 4.660 -0.000 0.000 0.162 267 W C 1.394 177.932 176.519 0.031 0.000 0.850 267 W CA 0.273 57.593 57.345 -0.041 0.000 1.165 267 W CB -0.802 28.671 29.460 0.022 0.000 0.644 267 W HN -0.192 nan 8.180 nan 0.000 0.771 268 G N 3.485 112.132 108.800 -0.254 0.000 2.599 268 G HA2 -0.453 3.507 3.960 -0.000 0.000 0.219 268 G HA3 -0.453 3.507 3.960 -0.000 0.000 0.219 268 G C 1.447 176.489 174.900 0.237 0.000 1.193 268 G CA 3.155 48.301 45.100 0.077 0.000 0.778 268 G HN 0.470 nan 8.290 nan 0.000 0.589 269 Y N 0.754 121.105 120.300 0.085 0.000 2.172 269 Y HA -0.220 4.330 4.550 -0.001 0.000 0.280 269 Y C 2.350 178.314 175.900 0.106 0.000 1.209 269 Y CA 1.666 59.804 58.100 0.065 0.000 1.171 269 Y CB -0.804 37.647 38.460 -0.014 0.000 0.965 269 Y HN 0.178 nan 8.280 nan 0.000 0.520 270 L N -1.230 119.683 121.223 -0.517 0.000 2.083 270 L HA -0.147 4.192 4.340 -0.000 0.000 0.209 270 L C 2.466 179.349 176.870 0.023 0.000 1.083 270 L CA 1.734 56.378 54.840 -0.328 0.000 0.752 270 L CB -0.580 41.275 42.059 -0.340 0.000 0.899 270 L HN 0.404 nan 8.230 nan 0.000 0.433 271 F N 0.900 120.828 119.950 -0.037 0.000 2.118 271 F HA -0.104 4.422 4.527 -0.000 0.000 0.293 271 F C 2.381 178.122 175.800 -0.098 0.000 1.102 271 F CA 1.269 59.197 58.000 -0.121 0.000 1.247 271 F CB -0.297 38.466 39.000 -0.395 0.000 1.017 271 F HN 0.029 nan 8.300 nan 0.000 0.475 272 N N 0.653 119.383 118.700 0.051 0.000 2.137 272 N HA -0.224 4.516 4.740 -0.000 0.000 0.190 272 N C 1.368 176.815 175.510 -0.105 0.000 1.017 272 N CA 1.679 54.706 53.050 -0.039 0.000 0.859 272 N CB -0.619 37.941 38.487 0.121 0.000 1.002 272 N HN 0.548 nan 8.380 nan 0.000 0.428 273 Q N 0.189 119.969 119.800 -0.032 0.000 2.280 273 Q HA 0.124 4.464 4.340 -0.000 0.000 0.202 273 Q C -0.443 175.517 176.000 -0.066 0.000 0.903 273 Q CA -0.305 55.487 55.803 -0.018 0.000 0.948 273 Q CB -0.017 28.763 28.738 0.070 0.000 1.058 273 Q HN 0.227 nan 8.270 nan 0.000 0.493 274 N N 0.041 118.639 118.700 -0.169 0.000 2.714 274 N HA -0.220 4.520 4.740 -0.000 0.000 0.252 274 N C -0.195 175.277 175.510 -0.064 0.000 1.014 274 N CA 0.296 53.236 53.050 -0.183 0.000 0.735 274 N CB -0.934 37.450 38.487 -0.172 0.000 0.924 274 N HN 0.359 nan 8.380 nan 0.000 0.540 275 I N -1.119 119.448 120.570 -0.005 0.000 2.867 275 I HA 0.305 4.474 4.170 -0.000 0.000 0.265 275 I C 1.082 177.251 176.117 0.087 0.000 1.162 275 I CA 1.165 62.501 61.300 0.059 0.000 1.471 275 I CB 0.142 38.205 38.000 0.104 0.000 1.123 275 I HN 0.442 nan 8.210 nan 0.000 0.440 276 A N -0.551 122.333 122.820 0.106 0.000 2.567 276 A HA 0.613 4.932 4.320 -0.000 0.000 0.291 276 A C -2.828 174.854 177.584 0.164 0.000 1.048 276 A CA -0.981 51.126 52.037 0.117 0.000 0.661 276 A CB 0.230 19.307 19.000 0.129 0.000 1.288 276 A HN -0.244 nan 8.150 nan 0.000 0.424 277 P HA 0.447 nan 4.420 nan 0.000 0.272 277 P C -0.772 176.722 177.300 0.323 0.000 1.223 277 P CA -0.149 63.082 63.100 0.218 0.000 0.784 277 P CB 0.816 32.612 31.700 0.160 0.000 0.923 278 V N 2.568 122.707 119.914 0.376 0.000 2.540 278 V HA 0.363 4.482 4.120 -0.000 0.000 0.302 278 V C -1.054 175.401 176.094 0.600 0.000 1.035 278 V CA -0.368 62.248 62.300 0.527 0.000 0.873 278 V CB 1.726 33.951 31.823 0.671 0.000 0.992 278 V HN 0.591 nan 8.190 nan 0.000 0.428 279 W N 6.611 128.128 121.300 0.361 0.000 2.361 279 W HA 0.590 5.250 4.660 -0.001 0.000 0.314 279 W C -0.907 175.711 176.519 0.166 0.000 1.041 279 W CA -1.671 55.858 57.345 0.307 0.000 1.241 279 W CB 1.497 31.189 29.460 0.386 0.000 1.279 279 W HN 0.439 nan 8.180 nan 0.000 0.436 280 L N 7.317 128.543 121.223 0.005 0.000 2.448 280 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 280 L C 1.442 178.017 176.870 -0.491 0.000 1.201 280 L CA 0.637 55.249 54.840 -0.380 0.000 1.036 280 L CB 0.099 41.842 42.059 -0.527 0.000 1.325 280 L HN 0.773 nan 8.230 nan 0.000 0.441 281 G N 3.150 111.365 108.800 -0.976 0.000 2.572 281 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.216 281 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.216 281 G C 0.421 174.999 174.900 -0.535 0.000 1.133 281 G CA 0.082 44.335 45.100 -1.411 0.000 0.791 281 G HN 0.539 nan 8.290 nan 0.000 0.538 282 E N -0.996 118.895 120.200 -0.515 0.000 2.321 282 E HA 0.526 4.876 4.350 -0.000 0.000 0.281 282 E C -1.636 174.768 176.600 -0.326 0.000 0.910 282 E CA -0.960 55.175 56.400 -0.442 0.000 0.770 282 E CB 1.700 30.799 29.700 -1.002 0.000 1.225 282 E HN 0.154 nan 8.360 nan 0.000 0.417 283 F N 0.922 120.588 119.950 -0.474 0.000 2.765 283 F HA 0.749 5.276 4.527 -0.000 0.000 0.313 283 F C -0.766 174.811 175.800 -0.372 0.000 1.136 283 F CA -0.199 57.483 58.000 -0.529 0.000 0.952 283 F CB 0.982 39.812 39.000 -0.284 0.000 1.268 283 F HN 0.626 nan 8.300 nan 0.000 0.441 284 G N 0.435 109.120 108.800 -0.192 0.000 2.316 284 G HA2 0.606 4.566 3.960 -0.000 0.000 0.296 284 G HA3 0.606 4.566 3.960 -0.000 0.000 0.296 284 G C -1.705 173.238 174.900 0.071 0.000 1.399 284 G CA -0.086 44.719 45.100 -0.493 0.000 0.833 284 G HN 1.615 nan 8.290 nan 0.000 0.565 285 T N -2.242 112.373 114.554 0.102 0.000 2.831 285 T HA 0.525 4.875 4.350 -0.000 0.000 0.333 285 T C 1.248 175.985 174.700 0.062 0.000 1.684 285 T CA 1.214 63.358 62.100 0.074 0.000 1.049 285 T CB 0.883 69.834 68.868 0.138 0.000 1.518 285 T HN 1.737 nan 8.240 nan 0.000 0.491 286 T N 1.293 115.845 114.554 -0.003 0.000 3.067 286 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 286 T C 1.718 176.411 174.700 -0.013 0.000 1.110 286 T CA 0.830 62.924 62.100 -0.011 0.000 1.113 286 T CB -0.541 68.305 68.868 -0.036 0.000 0.917 286 T HN 0.859 nan 8.240 nan 0.000 0.499 287 L N -0.572 120.645 121.223 -0.010 0.000 4.232 287 L HA -0.297 4.043 4.340 -0.000 0.000 0.415 287 L C 1.709 178.574 176.870 -0.008 0.000 1.168 287 L CA 0.412 55.239 54.840 -0.021 0.000 0.966 287 L CB -1.583 40.428 42.059 -0.080 0.000 2.052 287 L HN 0.296 nan 8.230 nan 0.000 0.887 288 Q N 0.568 120.356 119.800 -0.020 0.000 2.020 288 Q HA -0.065 4.274 4.340 -0.000 0.000 0.202 288 Q C 1.373 177.369 176.000 -0.008 0.000 0.982 288 Q CA 1.852 57.645 55.803 -0.018 0.000 0.838 288 Q CB 0.071 28.788 28.738 -0.035 0.000 0.899 288 Q HN 0.702 nan 8.270 nan 0.000 0.423 289 S N -1.136 114.551 115.700 -0.021 0.000 2.592 289 S HA 0.093 4.563 4.470 -0.000 0.000 0.271 289 S C 1.270 175.893 174.600 0.039 0.000 1.326 289 S CA 0.022 58.215 58.200 -0.012 0.000 1.024 289 S CB 1.311 64.474 63.200 -0.061 0.000 0.921 289 S HN 0.488 nan 8.310 nan 0.000 0.527 290 T N 0.987 115.576 114.554 0.059 0.000 2.746 290 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 290 T C 1.775 176.575 174.700 0.167 0.000 1.039 290 T CA 1.932 64.100 62.100 0.114 0.000 1.142 290 T CB -1.692 67.243 68.868 0.111 0.000 0.866 290 T HN 0.695 nan 8.240 nan 0.000 0.444 291 T N 2.004 116.634 114.554 0.126 0.000 2.653 291 T HA -0.156 4.193 4.350 -0.000 0.000 0.268 291 T C 1.669 176.497 174.700 0.214 0.000 1.035 291 T CA 1.934 64.125 62.100 0.151 0.000 1.154 291 T CB -0.763 68.059 68.868 -0.076 0.000 0.862 291 T HN 0.468 nan 8.240 nan 0.000 0.441 292 D N 0.654 121.109 120.400 0.092 0.000 2.144 292 D HA -0.028 4.611 4.640 -0.000 0.000 0.200 292 D C 2.428 178.961 176.300 0.387 0.000 0.978 292 D CA 0.777 54.890 54.000 0.188 0.000 0.833 292 D CB -0.294 40.514 40.800 0.015 0.000 0.961 292 D HN 0.481 nan 8.370 nan 0.000 0.470 293 Q N -0.129 119.825 119.800 0.258 0.000 2.030 293 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 293 Q C 2.147 178.397 176.000 0.416 0.000 0.986 293 Q CA 1.884 57.852 55.803 0.276 0.000 0.843 293 Q CB -0.323 28.572 28.738 0.261 0.000 0.904 293 Q HN 0.208 nan 8.270 nan 0.000 0.420 294 T N 0.259 115.057 114.554 0.407 0.000 2.720 294 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 294 T C 1.048 176.025 174.700 0.461 0.000 1.037 294 T CA 1.473 63.812 62.100 0.399 0.000 1.144 294 T CB -0.497 68.636 68.868 0.443 0.000 0.864 294 T HN 0.516 nan 8.240 nan 0.000 0.444 295 W N 1.627 123.205 121.300 0.464 0.000 2.333 295 W HA -0.144 4.516 4.660 -0.000 0.000 0.316 295 W C 1.884 178.663 176.519 0.432 0.000 1.215 295 W CA 0.682 58.369 57.345 0.569 0.000 1.278 295 W CB -0.831 29.020 29.460 0.651 0.000 1.154 295 W HN 0.122 nan 8.180 nan 0.000 0.486 296 L N 1.728 123.100 121.223 0.248 0.000 2.012 296 L HA -0.171 4.168 4.340 -0.000 0.000 0.210 296 L C 2.448 179.349 176.870 0.052 0.000 1.073 296 L CA 2.261 57.062 54.840 -0.065 0.000 0.748 296 L CB -1.323 40.798 42.059 0.104 0.000 0.891 296 L HN 0.006 nan 8.230 nan 0.000 0.431 297 K N -1.496 119.052 120.400 0.248 0.000 2.032 297 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 297 K C 1.873 178.511 176.600 0.062 0.000 1.048 297 K CA 2.095 58.476 56.287 0.157 0.000 0.927 297 K CB -0.353 32.237 32.500 0.151 0.000 0.712 297 K HN 0.391 nan 8.250 nan 0.000 0.441 298 T N 1.729 116.339 114.554 0.094 0.000 2.684 298 T HA -0.167 4.182 4.350 -0.000 0.000 0.267 298 T C 1.671 176.417 174.700 0.077 0.000 1.036 298 T CA 1.277 63.447 62.100 0.118 0.000 1.148 298 T CB -0.244 68.727 68.868 0.171 0.000 0.863 298 T HN 0.088 nan 8.240 nan 0.000 0.436 299 L N 1.422 122.564 121.223 -0.135 0.000 2.027 299 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 299 L C 2.472 179.101 176.870 -0.402 0.000 1.074 299 L CA 1.400 55.899 54.840 -0.568 0.000 0.745 299 L CB -0.892 40.576 42.059 -0.985 0.000 0.898 299 L HN 0.074 nan 8.230 nan 0.000 0.433 300 V N -0.196 119.546 119.914 -0.287 0.000 2.282 300 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 300 V C 2.751 178.763 176.094 -0.138 0.000 1.057 300 V CA 1.920 64.081 62.300 -0.231 0.000 1.032 300 V CB -0.749 30.985 31.823 -0.148 0.000 0.645 300 V HN 0.540 nan 8.190 nan 0.000 0.447 301 Q N -1.097 118.667 119.800 -0.061 0.000 2.084 301 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 301 Q C 2.087 178.089 176.000 0.003 0.000 0.978 301 Q CA 2.095 57.898 55.803 0.001 0.000 0.844 301 Q CB -0.630 28.135 28.738 0.044 0.000 0.898 301 Q HN 0.832 nan 8.270 nan 0.000 0.426 302 Y N 0.719 120.931 120.300 -0.146 0.000 2.333 302 Y HA -0.121 4.429 4.550 -0.000 0.000 0.290 302 Y C 1.807 177.566 175.900 -0.236 0.000 1.144 302 Y CA 0.955 58.953 58.100 -0.169 0.000 1.228 302 Y CB -0.084 38.234 38.460 -0.237 0.000 0.985 302 Y HN 0.027 nan 8.280 nan 0.000 0.542 303 L N 0.176 121.271 121.223 -0.213 0.000 2.478 303 L HA -0.000 4.339 4.340 -0.000 0.000 0.223 303 L C 0.127 176.988 176.870 -0.016 0.000 1.140 303 L CA 0.522 55.257 54.840 -0.174 0.000 0.842 303 L CB -0.318 41.601 42.059 -0.234 0.000 0.953 303 L HN 0.107 nan 8.230 nan 0.000 0.452 304 R N -1.326 119.118 120.500 -0.093 0.000 1.523 304 R HA -0.092 4.247 4.340 -0.000 0.000 0.408 304 R C -2.575 173.796 176.300 0.117 0.000 1.263 304 R CA -0.455 55.592 56.100 -0.088 0.000 0.934 304 R CB -1.293 28.785 30.300 -0.369 0.000 2.954 304 R HN -0.038 nan 8.270 nan 0.000 0.496 305 P HA 0.004 nan 4.420 nan 0.000 0.265 305 P C 0.612 178.041 177.300 0.214 0.000 1.193 305 P CA 0.013 63.216 63.100 0.172 0.000 0.765 305 P CB 0.734 32.511 31.700 0.129 0.000 0.823 306 T N 1.806 116.448 114.554 0.146 0.000 2.788 306 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 306 T C 1.789 176.531 174.700 0.069 0.000 1.044 306 T CA 1.859 64.031 62.100 0.119 0.000 1.139 306 T CB -0.558 68.364 68.868 0.090 0.000 0.867 306 T HN 0.452 nan 8.240 nan 0.000 0.454 307 A N 1.067 123.909 122.820 0.038 0.000 1.908 307 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 307 A C 2.336 179.888 177.584 -0.054 0.000 1.181 307 A CA 1.499 53.532 52.037 -0.008 0.000 0.627 307 A CB -0.492 18.499 19.000 -0.015 0.000 0.818 307 A HN 0.344 nan 8.150 nan 0.000 0.445 308 Q N -2.199 117.552 119.800 -0.083 0.000 2.165 308 Q HA 0.085 4.424 4.340 -0.000 0.000 0.197 308 Q C 0.681 176.434 176.000 -0.411 0.000 0.952 308 Q CA 1.402 57.011 55.803 -0.322 0.000 0.848 308 Q CB -0.063 28.367 28.738 -0.512 0.000 0.931 308 Q HN 0.833 nan 8.270 nan 0.000 0.470 309 Y N -1.736 118.582 120.300 0.030 0.000 2.563 309 Y HA 0.442 4.992 4.550 -0.001 0.000 0.250 309 Y C 1.231 177.155 175.900 0.041 0.000 1.126 309 Y CA -0.107 58.017 58.100 0.041 0.000 1.231 309 Y CB 0.417 38.916 38.460 0.064 0.000 1.288 309 Y HN 0.122 nan 8.280 nan 0.000 0.537 310 G N 1.928 110.817 108.800 0.149 0.000 2.614 310 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.303 310 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.303 310 G C 1.244 176.211 174.900 0.113 0.000 1.270 310 G CA 0.653 45.812 45.100 0.098 0.000 0.988 310 G HN 0.679 nan 8.290 nan 0.000 0.551 311 A N -0.186 122.678 122.820 0.074 0.000 2.259 311 A HA 0.436 4.756 4.320 -0.000 0.000 0.208 311 A C 1.163 178.798 177.584 0.084 0.000 1.201 311 A CA 1.536 53.608 52.037 0.059 0.000 0.824 311 A CB -0.128 18.873 19.000 0.001 0.000 0.838 311 A HN 0.758 nan 8.150 nan 0.000 0.485 312 D N 0.968 121.446 120.400 0.131 0.000 2.767 312 D HA 0.362 5.002 4.640 -0.000 0.000 0.241 312 D C 0.095 176.557 176.300 0.269 0.000 1.187 312 D CA 0.487 54.600 54.000 0.188 0.000 0.999 312 D CB -0.175 40.720 40.800 0.158 0.000 1.042 312 D HN 0.310 nan 8.370 nan 0.000 0.510 313 S N -0.563 115.211 115.700 0.124 0.000 2.672 313 S HA 0.511 4.980 4.470 -0.000 0.000 0.271 313 S C -0.499 173.850 174.600 -0.418 0.000 1.171 313 S CA -1.038 57.046 58.200 -0.193 0.000 0.817 313 S CB 0.337 63.558 63.200 0.035 0.000 1.150 313 S HN 0.033 nan 8.310 nan 0.000 0.478 314 F N 2.224 121.945 119.950 -0.381 0.000 2.418 314 F HA 0.354 4.881 4.527 -0.000 0.000 0.341 314 F C 1.312 177.207 175.800 0.158 0.000 1.120 314 F CA -0.182 57.723 58.000 -0.158 0.000 1.232 314 F CB 0.630 39.560 39.000 -0.116 0.000 1.175 314 F HN 0.384 nan 8.300 nan 0.000 0.569 315 Q N 3.804 123.852 119.800 0.413 0.000 2.394 315 Q HA 0.181 4.521 4.340 -0.000 0.000 0.248 315 Q C -0.429 176.024 176.000 0.757 0.000 0.992 315 Q CA -0.086 55.989 55.803 0.452 0.000 0.888 315 Q CB 1.244 30.197 28.738 0.357 0.000 1.257 315 Q HN 0.836 nan 8.270 nan 0.000 0.462 316 W N -0.757 120.885 121.300 0.569 0.000 3.275 316 W HA 0.505 5.165 4.660 -0.001 0.000 0.306 316 W C -1.670 175.280 176.519 0.720 0.000 1.259 316 W CA -0.933 56.775 57.345 0.605 0.000 1.194 316 W CB 0.755 30.424 29.460 0.348 0.000 1.375 316 W HN 0.530 nan 8.180 nan 0.000 0.564 317 T N 0.451 115.630 114.554 1.042 0.000 3.011 317 T HA 0.428 4.778 4.350 -0.000 0.000 0.303 317 T C -1.312 173.851 174.700 0.771 0.000 0.997 317 T CA -0.341 62.231 62.100 0.787 0.000 1.007 317 T CB 1.954 71.212 68.868 0.651 0.000 1.017 317 T HN 0.367 nan 8.240 nan 0.000 0.443 318 F N 3.131 123.383 119.950 0.504 0.000 2.418 318 F HA 0.555 5.082 4.527 -0.001 0.000 0.341 318 F C -0.069 175.749 175.800 0.030 0.000 1.120 318 F CA -0.802 57.160 58.000 -0.064 0.000 1.232 318 F CB 0.711 39.701 39.000 -0.017 0.000 1.175 318 F HN 0.679 nan 8.300 nan 0.000 0.569 319 W N 7.085 127.857 121.300 -0.880 0.000 2.318 319 W HA 0.486 5.146 4.660 -0.001 0.000 0.315 319 W C -1.244 174.907 176.519 -0.615 0.000 1.033 319 W CA -0.412 56.632 57.345 -0.503 0.000 1.275 319 W CB 1.160 30.424 29.460 -0.327 0.000 1.250 319 W HN 0.686 nan 8.180 nan 0.000 0.421 320 S N 4.061 119.545 115.700 -0.360 0.000 2.688 320 S HA 0.293 4.763 4.470 -0.000 0.000 0.275 320 S C 0.309 174.813 174.600 -0.160 0.000 1.175 320 S CA -0.820 57.117 58.200 -0.437 0.000 0.818 320 S CB 1.551 64.073 63.200 -1.130 0.000 1.157 320 S HN 0.683 nan 8.310 nan 0.000 0.482 321 W N 1.974 123.049 121.300 -0.374 0.000 2.332 321 W HA -0.078 4.582 4.660 -0.000 0.000 0.321 321 W C -0.200 176.035 176.519 -0.472 0.000 1.219 321 W CA 1.475 58.574 57.345 -0.409 0.000 1.277 321 W CB -0.596 28.573 29.460 -0.485 0.000 1.161 321 W HN 0.747 nan 8.180 nan 0.000 0.476 322 N N 1.782 120.187 118.700 -0.491 0.000 2.219 322 N HA -0.120 4.620 4.740 -0.000 0.000 0.263 322 N C -1.562 173.564 175.510 -0.639 0.000 1.269 322 N CA 0.357 52.974 53.050 -0.722 0.000 0.831 322 N CB 0.011 38.026 38.487 -0.787 0.000 1.059 322 N HN 0.110 nan 8.380 nan 0.000 0.475 323 P HA -0.069 nan 4.420 nan 0.000 0.221 323 P C -0.229 176.987 177.300 -0.140 0.000 1.155 323 P CA 0.899 63.701 63.100 -0.497 0.000 0.812 323 P CB 0.068 31.354 31.700 -0.689 0.000 0.801 324 D N 0.487 120.909 120.400 0.035 0.000 2.977 324 D HA 0.032 4.672 4.640 -0.000 0.000 0.241 324 D C -0.581 176.002 176.300 0.472 0.000 1.206 324 D CA -0.237 53.951 54.000 0.314 0.000 0.902 324 D CB -1.138 39.992 40.800 0.550 0.000 1.131 324 D HN -0.009 nan 8.370 nan 0.000 0.447 325 S N -0.651 115.261 115.700 0.354 0.000 2.601 325 S HA 0.514 4.984 4.470 -0.000 0.000 0.312 325 S C 1.565 176.247 174.600 0.137 0.000 1.107 325 S CA -0.691 57.694 58.200 0.307 0.000 1.129 325 S CB 1.576 65.042 63.200 0.444 0.000 0.982 325 S HN 0.318 nan 8.310 nan 0.000 0.469 326 G N 2.407 111.256 108.800 0.082 0.000 2.574 326 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 326 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 326 G C 0.868 175.754 174.900 -0.022 0.000 1.173 326 G CA 1.212 46.325 45.100 0.021 0.000 0.772 326 G HN 0.592 nan 8.290 nan 0.000 0.585 327 D N -0.805 119.559 120.400 -0.061 0.000 2.277 327 D HA 0.021 4.661 4.640 -0.000 0.000 0.208 327 D C 2.623 178.861 176.300 -0.104 0.000 0.962 327 D CA 1.675 55.599 54.000 -0.127 0.000 0.865 327 D CB 0.149 40.807 40.800 -0.238 0.000 0.939 327 D HN 0.554 nan 8.370 nan 0.000 0.510 328 T N -4.688 109.853 114.554 -0.021 0.000 3.051 328 T HA 0.400 4.750 4.350 -0.000 0.000 0.254 328 T C 1.156 175.875 174.700 0.032 0.000 0.916 328 T CA 0.482 62.590 62.100 0.012 0.000 0.894 328 T CB 0.881 69.808 68.868 0.099 0.000 1.251 328 T HN 0.202 nan 8.240 nan 0.000 0.517 329 G N 0.374 109.197 108.800 0.039 0.000 2.752 329 G HA2 0.317 4.277 3.960 -0.000 0.000 0.234 329 G HA3 0.317 4.277 3.960 -0.000 0.000 0.234 329 G C 0.087 174.972 174.900 -0.026 0.000 1.367 329 G CA -0.297 44.799 45.100 -0.007 0.000 0.879 329 G HN 1.353 nan 8.290 nan 0.000 0.563 330 G N -2.808 105.925 108.800 -0.112 0.000 3.135 330 G HA2 0.671 4.631 3.960 -0.000 0.000 0.278 330 G HA3 0.671 4.631 3.960 -0.000 0.000 0.278 330 G C 0.755 175.579 174.900 -0.128 0.000 1.302 330 G CA 0.191 45.199 45.100 -0.153 0.000 0.880 330 G HN 0.718 nan 8.290 nan 0.000 0.574 331 I N -0.067 120.386 120.570 -0.196 0.000 2.400 331 I HA 0.252 4.421 4.170 -0.000 0.000 0.248 331 I C 1.422 177.328 176.117 -0.352 0.000 1.109 331 I CA 0.617 61.823 61.300 -0.157 0.000 1.425 331 I CB -0.811 37.180 38.000 -0.015 0.000 1.094 331 I HN 0.131 nan 8.210 nan 0.000 0.425 332 L N 1.111 121.912 121.223 -0.703 0.000 2.436 332 L HA 0.106 4.446 4.340 -0.000 0.000 0.265 332 L C 0.823 177.359 176.870 -0.556 0.000 1.168 332 L CA 0.017 54.402 54.840 -0.758 0.000 0.815 332 L CB 0.459 41.802 42.059 -1.193 0.000 1.109 332 L HN 0.061 nan 8.230 nan 0.000 0.462 333 K N 0.542 120.688 120.400 -0.424 0.000 2.240 333 K HA 0.140 4.459 4.320 -0.000 0.000 0.237 333 K C 0.220 176.603 176.600 -0.361 0.000 1.027 333 K CA -0.890 55.207 56.287 -0.316 0.000 0.937 333 K CB 0.567 32.958 32.500 -0.182 0.000 1.171 333 K HN 0.430 nan 8.250 nan 0.000 0.479 334 D N 1.715 121.987 120.400 -0.214 0.000 2.357 334 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 334 D C 0.883 177.199 176.300 0.028 0.000 0.973 334 D CA 1.264 55.193 54.000 -0.117 0.000 0.912 334 D CB -0.101 40.690 40.800 -0.016 0.000 0.900 334 D HN 0.493 nan 8.370 nan 0.000 0.501 335 D N -2.427 117.975 120.400 0.003 0.000 2.349 335 D HA -0.095 4.545 4.640 -0.000 0.000 0.215 335 D C 0.321 176.771 176.300 0.251 0.000 1.016 335 D CA -0.185 53.895 54.000 0.134 0.000 0.870 335 D CB -0.691 40.145 40.800 0.060 0.000 0.917 335 D HN 0.162 nan 8.370 nan 0.000 0.524 336 W N -0.237 120.998 121.300 -0.108 0.000 4.551 336 W HA -0.220 4.439 4.660 -0.001 0.000 0.343 336 W C 1.285 177.695 176.519 -0.181 0.000 1.269 336 W CA 0.325 57.555 57.345 -0.191 0.000 0.799 336 W CB -1.695 27.682 29.460 -0.137 0.000 2.352 336 W HN 0.138 nan 8.180 nan 0.000 1.462 337 Q N -2.381 117.403 119.800 -0.028 0.000 2.536 337 Q HA 0.154 4.494 4.340 -0.000 0.000 0.212 337 Q C 0.726 176.681 176.000 -0.075 0.000 0.743 337 Q CA 1.248 57.040 55.803 -0.018 0.000 0.929 337 Q CB 0.117 28.868 28.738 0.023 0.000 1.313 337 Q HN -0.016 nan 8.270 nan 0.000 0.524 338 T N 2.004 116.502 114.554 -0.094 0.000 2.761 338 T HA 0.381 4.730 4.350 -0.000 0.000 0.296 338 T C -0.055 174.550 174.700 -0.158 0.000 0.934 338 T CA -0.058 61.985 62.100 -0.095 0.000 1.091 338 T CB 1.062 69.889 68.868 -0.067 0.000 0.896 338 T HN -0.133 nan 8.240 nan 0.000 0.515 339 V N 3.767 123.609 119.914 -0.121 0.000 2.649 339 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 339 V C 0.665 176.707 176.094 -0.087 0.000 1.055 339 V CA -0.688 61.538 62.300 -0.124 0.000 1.023 339 V CB 1.310 33.110 31.823 -0.038 0.000 0.992 339 V HN 0.795 nan 8.190 nan 0.000 0.480 340 D N 3.272 123.616 120.400 -0.093 0.000 2.453 340 D HA 0.078 4.717 4.640 -0.000 0.000 0.223 340 D C 1.489 177.787 176.300 -0.005 0.000 1.183 340 D CA 0.268 54.239 54.000 -0.049 0.000 0.933 340 D CB 1.137 41.904 40.800 -0.055 0.000 1.038 340 D HN 0.748 nan 8.370 nan 0.000 0.513 341 T N 0.649 115.207 114.554 0.006 0.000 2.759 341 T HA -0.245 4.104 4.350 -0.000 0.000 0.269 341 T C 1.529 176.260 174.700 0.051 0.000 1.042 341 T CA 1.425 63.541 62.100 0.026 0.000 1.140 341 T CB -0.204 68.675 68.868 0.017 0.000 0.864 341 T HN 0.316 nan 8.240 nan 0.000 0.455 342 D N 0.983 121.422 120.400 0.063 0.000 2.097 342 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 342 D C 2.281 178.707 176.300 0.211 0.000 0.989 342 D CA 1.127 55.206 54.000 0.132 0.000 0.827 342 D CB -0.169 40.711 40.800 0.133 0.000 0.966 342 D HN 0.417 nan 8.370 nan 0.000 0.456 343 K N -0.045 120.412 120.400 0.095 0.000 2.002 343 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 343 K C 1.801 178.413 176.600 0.019 0.000 1.048 343 K CA 1.574 57.876 56.287 0.024 0.000 0.930 343 K CB -0.225 32.263 32.500 -0.019 0.000 0.714 343 K HN 0.080 nan 8.250 nan 0.000 0.438 344 D N -0.360 120.057 120.400 0.028 0.000 2.149 344 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 344 D C 1.736 178.050 176.300 0.024 0.000 1.001 344 D CA 1.752 55.779 54.000 0.045 0.000 0.849 344 D CB -0.477 40.375 40.800 0.087 0.000 0.939 344 D HN 0.381 nan 8.370 nan 0.000 0.449 345 G N -1.007 107.828 108.800 0.059 0.000 2.513 345 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.219 345 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.219 345 G C 1.438 176.342 174.900 0.006 0.000 1.160 345 G CA 1.151 46.267 45.100 0.027 0.000 0.767 345 G HN 0.360 nan 8.290 nan 0.000 0.571 346 Y N 0.466 120.710 120.300 -0.094 0.000 2.315 346 Y HA -0.003 4.546 4.550 -0.000 0.000 0.288 346 Y C 2.617 178.420 175.900 -0.161 0.000 1.154 346 Y CA 0.931 58.967 58.100 -0.106 0.000 1.229 346 Y CB -0.077 38.325 38.460 -0.096 0.000 0.980 346 Y HN 0.126 nan 8.280 nan 0.000 0.540 347 L N -1.869 119.316 121.223 -0.064 0.000 2.529 347 L HA 0.103 4.442 4.340 -0.000 0.000 0.223 347 L C 2.502 179.306 176.870 -0.110 0.000 1.113 347 L CA 0.428 55.156 54.840 -0.187 0.000 0.861 347 L CB -0.624 41.273 42.059 -0.270 0.000 1.012 347 L HN 0.114 nan 8.230 nan 0.000 0.461 348 A N 1.742 124.518 122.820 -0.073 0.000 1.896 348 A HA -0.196 4.123 4.320 -0.000 0.000 0.220 348 A C -0.094 177.475 177.584 -0.024 0.000 1.206 348 A CA 2.125 54.130 52.037 -0.053 0.000 0.647 348 A CB -1.947 17.019 19.000 -0.056 0.000 0.828 348 A HN 0.284 nan 8.150 nan 0.000 0.455 349 P HA -0.097 nan 4.420 nan 0.000 0.223 349 P C 1.063 178.384 177.300 0.036 0.000 1.144 349 P CA 1.275 64.370 63.100 -0.007 0.000 0.783 349 P CB -0.215 31.471 31.700 -0.023 0.000 0.771 350 I N -5.933 114.664 120.570 0.044 0.000 4.025 350 I HA 0.259 4.428 4.170 -0.000 0.000 0.336 350 I C 0.414 176.790 176.117 0.431 0.000 1.390 350 I CA -0.532 60.875 61.300 0.179 0.000 1.099 350 I CB -0.044 37.955 38.000 -0.003 0.000 1.049 350 I HN -0.285 nan 8.210 nan 0.000 0.394 351 K N 1.479 122.045 120.400 0.277 0.000 2.132 351 K HA 0.421 4.741 4.320 -0.000 0.000 0.240 351 K C 0.123 176.785 176.600 0.103 0.000 1.036 351 K CA -0.115 56.318 56.287 0.244 0.000 0.888 351 K CB 1.130 33.655 32.500 0.043 0.000 1.071 351 K HN 0.240 nan 8.250 nan 0.000 0.502 352 S N -0.664 115.027 115.700 -0.016 0.000 2.998 352 S HA 0.275 4.745 4.470 -0.000 0.000 0.321 352 S C -1.133 173.370 174.600 -0.162 0.000 1.171 352 S CA -0.672 57.487 58.200 -0.069 0.000 0.882 352 S CB 0.753 63.913 63.200 -0.066 0.000 1.301 352 S HN 0.649 nan 8.310 nan 0.000 0.629 353 S N 1.709 117.287 115.700 -0.202 0.000 2.580 353 S HA 0.501 4.971 4.470 -0.000 0.000 0.274 353 S C 0.172 174.498 174.600 -0.457 0.000 1.329 353 S CA -0.703 57.348 58.200 -0.249 0.000 1.036 353 S CB -0.039 63.057 63.200 -0.173 0.000 0.919 353 S HN 0.554 nan 8.310 nan 0.000 0.515 354 I N 2.309 122.663 120.570 -0.360 0.000 2.696 354 I HA 0.206 4.376 4.170 -0.000 0.000 0.284 354 I C 0.332 176.209 176.117 -0.400 0.000 1.129 354 I CA -0.274 60.770 61.300 -0.425 0.000 1.410 354 I CB -0.362 37.508 38.000 -0.217 0.000 1.399 354 I HN 0.598 nan 8.210 nan 0.000 0.579 355 F N 2.617 122.561 119.950 -0.010 0.000 2.352 355 F HA 0.243 4.770 4.527 -0.001 0.000 0.304 355 F C 1.061 176.858 175.800 -0.005 0.000 1.215 355 F CA -0.557 57.450 58.000 0.011 0.000 1.121 355 F CB 0.065 39.117 39.000 0.087 0.000 1.329 355 F HN 0.369 nan 8.300 nan 0.000 0.528 356 D N 0.881 121.421 120.400 0.233 0.000 2.341 356 D HA 0.224 4.864 4.640 -0.000 0.000 0.245 356 D C -2.195 174.152 176.300 0.078 0.000 1.106 356 D CA -0.981 53.081 54.000 0.104 0.000 0.905 356 D CB 0.425 41.271 40.800 0.077 0.000 1.202 356 D HN 0.068 nan 8.370 nan 0.000 0.426 357 P HA 0.051 nan 4.420 nan 0.000 0.272 357 P C -0.305 176.986 177.300 -0.016 0.000 1.254 357 P CA -0.265 62.829 63.100 -0.011 0.000 0.795 357 P CB 0.666 32.346 31.700 -0.033 0.000 1.022 358 V N 0.000 119.889 119.914 -0.041 0.000 2.409 358 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 358 V CA 0.000 62.266 62.300 -0.057 0.000 1.235 358 V CB 0.000 31.771 31.823 -0.087 0.000 1.184 358 V HN 0.000 nan 8.190 nan 0.000 0.556