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 3fie_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVVINSFNYN DPVNDDTILY MQIPYEEKSK KYYKAFEIMR NVWIIPERNT DATA SEQUENCE IGTDPSDFDP PASLENGSSA YYDPNYLTTD AEKDRYLKTT IKLFKRINSN DATA SEQUENCE PAGEVLLQEI SYAKPYLGNE HTPINEFHPV TRTTSVNIKS STNVKSSIIL DATA SEQUENCE NLLVLGAGPD IFENSSYPVR KLMDSGGVYD PSNDGFGSIN IVTFSPEYEY DATA SEQUENCE TFNDXXXXXX XXTESFIADP AISLAHELIH ALHGLYGARG VTYKETIKVK DATA SEQUENCE QAPLMIAEKP IRLEEFLTFG GQDLNIITSA MKEKIYNNLL ANYEKIATRL DATA SEQUENCE SRVNSAPPEY DINEYKDYFQ WKYGLDKNAD GSYTVNENKF NEIYKKLYSF DATA SEQUENCE TEIDLANKFK VKCRNTYFIK YGFLKVPNLL DDDIYTVSEG FNIGNLAVNN DATA SEQUENCE RGQNIKLNPK IIDSI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.303 177.300 0.005 0.000 1.155 2 P CA 0.000 63.110 63.100 0.016 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 V N 0.015 119.923 119.914 -0.010 0.000 2.999 3 V HA 0.395 4.514 4.120 -0.001 0.000 0.307 3 V C 0.312 176.385 176.094 -0.034 0.000 1.084 3 V CA -0.215 62.069 62.300 -0.026 0.000 1.155 3 V CB 1.090 32.880 31.823 -0.055 0.000 0.975 3 V HN 0.246 nan 8.190 nan 0.000 0.490 4 V N 5.621 125.505 119.914 -0.050 0.000 2.407 4 V HA 0.433 4.552 4.120 -0.001 0.000 0.278 4 V C 0.304 176.336 176.094 -0.104 0.000 1.037 4 V CA -0.311 61.948 62.300 -0.069 0.000 0.900 4 V CB 0.989 32.769 31.823 -0.071 0.000 0.983 4 V HN 0.766 nan 8.190 nan 0.000 0.459 5 I N 4.955 125.458 120.570 -0.112 0.000 2.359 5 I HA 0.374 4.543 4.170 -0.001 0.000 0.294 5 I C 0.024 176.010 176.117 -0.219 0.000 0.987 5 I CA -0.451 60.756 61.300 -0.155 0.000 1.225 5 I CB 1.212 39.149 38.000 -0.105 0.000 1.366 5 I HN 0.571 nan 8.210 nan 0.000 0.466 6 N N 4.282 122.796 118.700 -0.311 0.000 2.479 6 N HA 0.302 5.041 4.740 -0.001 0.000 0.285 6 N C -0.771 174.281 175.510 -0.763 0.000 1.075 6 N CA -0.268 52.461 53.050 -0.535 0.000 0.967 6 N CB 1.818 39.933 38.487 -0.620 0.000 1.137 6 N HN 0.474 nan 8.380 nan 0.000 0.472 7 S N 1.327 116.586 115.700 -0.736 0.000 2.565 7 S HA 0.698 5.168 4.470 -0.001 0.000 0.290 7 S C -0.740 173.418 174.600 -0.736 0.000 1.150 7 S CA -0.439 57.428 58.200 -0.555 0.000 1.058 7 S CB 0.450 63.490 63.200 -0.266 0.000 1.032 7 S HN 0.337 nan 8.310 nan 0.000 0.510 8 F N 0.791 120.704 119.950 -0.062 0.000 2.643 8 F HA 0.462 4.989 4.527 -0.001 0.000 0.314 8 F C 0.070 175.827 175.800 -0.073 0.000 1.096 8 F CA -1.004 56.967 58.000 -0.048 0.000 0.953 8 F CB 1.648 40.597 39.000 -0.084 0.000 1.345 8 F HN 0.434 nan 8.300 nan 0.000 0.468 9 N N -0.150 118.676 118.700 0.209 0.000 2.314 9 N HA 0.201 4.941 4.740 -0.001 0.000 0.304 9 N C -0.142 175.430 175.510 0.103 0.000 1.073 9 N CA -0.735 52.387 53.050 0.119 0.000 0.822 9 N CB 1.774 40.330 38.487 0.115 0.000 1.280 9 N HN 0.672 nan 8.380 nan 0.000 0.489 10 Y N 2.478 122.746 120.300 -0.053 0.000 2.315 10 Y HA -0.176 4.374 4.550 -0.001 0.000 0.288 10 Y C 1.674 177.688 175.900 0.189 0.000 1.154 10 Y CA 1.727 59.800 58.100 -0.045 0.000 1.229 10 Y CB -0.005 38.441 38.460 -0.022 0.000 0.980 10 Y HN 0.634 nan 8.280 nan 0.000 0.540 11 N N -0.863 117.886 118.700 0.083 0.000 2.322 11 N HA -0.038 4.701 4.740 -0.001 0.000 0.194 11 N C -0.735 174.801 175.510 0.043 0.000 1.126 11 N CA 0.250 53.316 53.050 0.028 0.000 0.845 11 N CB -0.665 37.878 38.487 0.093 0.000 0.976 11 N HN 0.139 nan 8.380 nan 0.000 0.475 12 D N 3.168 123.629 120.400 0.102 0.000 2.455 12 D HA 0.093 4.732 4.640 -0.001 0.000 0.241 12 D C -1.924 174.402 176.300 0.043 0.000 1.138 12 D CA -0.700 53.366 54.000 0.111 0.000 0.877 12 D CB 0.833 41.762 40.800 0.215 0.000 1.187 12 D HN 0.274 nan 8.370 nan 0.000 0.451 13 P HA -0.034 nan 4.420 nan 0.000 0.269 13 P C -0.008 177.276 177.300 -0.027 0.000 1.215 13 P CA -0.347 62.755 63.100 0.002 0.000 0.780 13 P CB 0.672 32.382 31.700 0.016 0.000 0.898 14 V N 2.817 122.707 119.914 -0.041 0.000 2.843 14 V HA -0.046 4.074 4.120 -0.001 0.000 0.305 14 V C 1.446 177.528 176.094 -0.020 0.000 1.065 14 V CA 0.883 63.146 62.300 -0.062 0.000 1.116 14 V CB -0.039 31.785 31.823 0.002 0.000 0.968 14 V HN 0.819 nan 8.190 nan 0.000 0.487 15 N N 0.282 118.972 118.700 -0.016 0.000 2.081 15 N HA 0.109 4.848 4.740 -0.001 0.000 0.230 15 N C 0.098 175.620 175.510 0.021 0.000 1.351 15 N CA 0.124 53.180 53.050 0.010 0.000 0.840 15 N CB 0.323 38.825 38.487 0.025 0.000 1.189 15 N HN 0.556 nan 8.380 nan 0.000 0.503 16 D N -0.794 119.619 120.400 0.021 0.000 3.006 16 D HA -0.254 4.386 4.640 -0.001 0.000 0.208 16 D C 0.294 176.642 176.300 0.079 0.000 1.116 16 D CA 1.957 55.979 54.000 0.036 0.000 0.998 16 D CB -1.020 39.791 40.800 0.018 0.000 1.124 16 D HN 0.580 nan 8.370 nan 0.000 0.413 17 D N -0.803 119.652 120.400 0.092 0.000 2.840 17 D HA 0.051 4.691 4.640 -0.001 0.000 0.277 17 D C 1.836 178.244 176.300 0.181 0.000 1.066 17 D CA 2.232 56.304 54.000 0.121 0.000 0.979 17 D CB 0.163 41.002 40.800 0.065 0.000 1.157 17 D HN 0.247 nan 8.370 nan 0.000 0.466 18 T N -1.981 112.630 114.554 0.095 0.000 3.003 18 T HA 0.385 4.735 4.350 -0.001 0.000 0.261 18 T C 0.664 175.295 174.700 -0.115 0.000 1.003 18 T CA -0.333 61.744 62.100 -0.039 0.000 0.917 18 T CB 0.459 69.389 68.868 0.103 0.000 1.084 18 T HN 0.097 nan 8.240 nan 0.000 0.522 19 I N 2.418 122.955 120.570 -0.055 0.000 2.512 19 I HA 0.588 4.758 4.170 -0.001 0.000 0.287 19 I C -1.466 174.535 176.117 -0.194 0.000 1.069 19 I CA -1.264 59.846 61.300 -0.317 0.000 1.056 19 I CB 2.018 39.779 38.000 -0.399 0.000 1.229 19 I HN 0.155 nan 8.210 nan 0.000 0.429 20 L N 3.619 124.689 121.223 -0.256 0.000 2.963 20 L HA 0.564 4.904 4.340 -0.001 0.000 0.273 20 L C -1.720 174.957 176.870 -0.321 0.000 1.078 20 L CA -1.005 53.726 54.840 -0.181 0.000 0.970 20 L CB 0.635 42.669 42.059 -0.041 0.000 1.564 20 L HN 0.235 nan 8.230 nan 0.000 0.381 21 Y N 1.056 121.312 120.300 -0.074 0.000 2.320 21 Y HA 0.788 5.337 4.550 -0.001 0.000 0.334 21 Y C 0.235 176.220 175.900 0.141 0.000 1.055 21 Y CA -0.132 57.981 58.100 0.022 0.000 1.143 21 Y CB 1.794 40.241 38.460 -0.022 0.000 1.193 21 Y HN 0.653 nan 8.280 nan 0.000 0.477 22 M N 3.060 122.803 119.600 0.237 0.000 2.572 22 M HA 0.424 4.904 4.480 -0.001 0.000 0.299 22 M C -1.540 174.814 176.300 0.089 0.000 1.205 22 M CA -0.641 54.729 55.300 0.116 0.000 0.876 22 M CB 2.009 34.571 32.600 -0.064 0.000 1.728 22 M HN 0.631 nan 8.290 nan 0.000 0.458 23 Q N 2.976 122.697 119.800 -0.131 0.000 2.235 23 Q HA 0.445 4.784 4.340 -0.001 0.000 0.250 23 Q C -0.693 175.306 176.000 -0.001 0.000 0.909 23 Q CA -0.795 54.907 55.803 -0.167 0.000 0.910 23 Q CB 1.878 30.372 28.738 -0.408 0.000 1.223 23 Q HN 0.576 nan 8.270 nan 0.000 0.432 24 I N 3.657 124.294 120.570 0.112 0.000 2.556 24 I HA 0.110 4.279 4.170 -0.001 0.000 0.284 24 I C -2.040 174.104 176.117 0.045 0.000 1.114 24 I CA -2.207 59.137 61.300 0.073 0.000 1.418 24 I CB 0.045 38.090 38.000 0.075 0.000 1.394 24 I HN 0.262 nan 8.210 nan 0.000 0.552 25 P HA 0.027 nan 4.420 nan 0.000 0.265 25 P C -0.601 176.731 177.300 0.053 0.000 1.193 25 P CA 0.531 63.582 63.100 -0.082 0.000 0.765 25 P CB 0.166 31.768 31.700 -0.164 0.000 0.823 26 Y N -0.075 120.244 120.300 0.032 0.000 4.884 26 Y HA -0.208 4.341 4.550 -0.001 0.000 0.276 26 Y C 0.489 176.406 175.900 0.028 0.000 0.915 26 Y CA 0.989 59.108 58.100 0.033 0.000 1.768 26 Y CB -2.251 36.238 38.460 0.047 0.000 1.172 26 Y HN 0.475 nan 8.280 nan 0.000 0.470 27 E N 0.049 120.340 120.200 0.152 0.000 3.646 27 E HA 0.239 4.588 4.350 -0.001 0.000 0.211 27 E C 0.473 177.093 176.600 0.033 0.000 1.034 27 E CA -0.005 56.458 56.400 0.105 0.000 1.341 27 E CB 0.455 30.235 29.700 0.134 0.000 1.202 27 E HN 0.399 nan 8.360 nan 0.000 0.447 28 E N 0.642 120.844 120.200 0.003 0.000 2.051 28 E HA -0.109 4.241 4.350 -0.001 0.000 0.189 28 E C 1.337 177.914 176.600 -0.038 0.000 0.979 28 E CA 0.765 57.130 56.400 -0.058 0.000 0.803 28 E CB 0.097 29.765 29.700 -0.054 0.000 0.761 28 E HN -0.077 nan 8.360 nan 0.000 0.451 29 K N 0.629 121.029 120.400 -0.000 0.000 2.360 29 K HA -0.069 4.251 4.320 -0.001 0.000 0.201 29 K C 1.931 178.537 176.600 0.011 0.000 1.046 29 K CA 1.200 57.493 56.287 0.009 0.000 0.940 29 K CB -0.452 32.060 32.500 0.021 0.000 0.748 29 K HN 0.218 nan 8.250 nan 0.000 0.465 30 S N -0.055 115.652 115.700 0.011 0.000 2.489 30 S HA -0.034 4.436 4.470 -0.001 0.000 0.228 30 S C 0.676 175.280 174.600 0.006 0.000 0.995 30 S CA 0.439 58.648 58.200 0.016 0.000 0.934 30 S CB -0.157 63.064 63.200 0.034 0.000 0.771 30 S HN 0.290 nan 8.310 nan 0.000 0.522 31 K N -0.037 120.356 120.400 -0.013 0.000 3.426 31 K HA -0.160 4.160 4.320 -0.001 0.000 0.315 31 K C -0.691 175.947 176.600 0.063 0.000 1.293 31 K CA 1.114 57.417 56.287 0.028 0.000 0.955 31 K CB -1.387 31.153 32.500 0.067 0.000 1.238 31 K HN 0.542 nan 8.250 nan 0.000 0.441 32 K N 0.575 120.950 120.400 -0.041 0.000 2.249 32 K HA 0.331 4.650 4.320 -0.001 0.000 0.280 32 K C -0.293 176.169 176.600 -0.229 0.000 1.033 32 K CA -0.055 56.172 56.287 -0.100 0.000 0.946 32 K CB 0.544 32.943 32.500 -0.169 0.000 1.005 32 K HN 0.018 nan 8.250 nan 0.000 0.469 33 Y N 0.759 120.856 120.300 -0.340 0.000 2.562 33 Y HA 0.399 4.948 4.550 -0.001 0.000 0.343 33 Y C -0.589 175.096 175.900 -0.358 0.000 1.025 33 Y CA -0.969 57.020 58.100 -0.186 0.000 1.082 33 Y CB 1.602 40.066 38.460 0.007 0.000 1.264 33 Y HN 0.418 nan 8.280 nan 0.000 0.478 34 Y N -0.323 120.193 120.300 0.360 0.000 2.581 34 Y HA 0.367 4.916 4.550 -0.001 0.000 0.345 34 Y C -0.500 175.398 175.900 -0.004 0.000 1.036 34 Y CA -1.627 56.625 58.100 0.253 0.000 1.042 34 Y CB 1.611 40.167 38.460 0.160 0.000 1.289 34 Y HN 0.309 nan 8.280 nan 0.000 0.471 35 K N 1.673 122.045 120.400 -0.046 0.000 2.383 35 K HA 0.626 4.945 4.320 -0.001 0.000 0.286 35 K C -0.766 175.687 176.600 -0.244 0.000 1.051 35 K CA -0.058 55.885 56.287 -0.573 0.000 0.974 35 K CB 0.259 32.437 32.500 -0.536 0.000 0.968 35 K HN 0.779 nan 8.250 nan 0.000 0.475 36 A N 4.381 126.949 122.820 -0.420 0.000 2.355 36 A HA 0.722 5.041 4.320 -0.001 0.000 0.324 36 A C -1.323 176.001 177.584 -0.435 0.000 1.117 36 A CA -0.722 51.251 52.037 -0.107 0.000 0.785 36 A CB 0.575 19.639 19.000 0.106 0.000 1.254 36 A HN 0.637 nan 8.150 nan 0.000 0.453 37 F N 0.205 120.139 119.950 -0.027 0.000 2.518 37 F HA 0.395 4.921 4.527 -0.001 0.000 0.323 37 F C 0.339 175.831 175.800 -0.514 0.000 1.129 37 F CA -0.366 57.318 58.000 -0.527 0.000 0.920 37 F CB 2.189 40.626 39.000 -0.937 0.000 1.160 37 F HN 0.695 nan 8.300 nan 0.000 0.440 38 E N 3.911 123.627 120.200 -0.807 0.000 2.070 38 E HA 0.246 4.596 4.350 -0.001 0.000 0.282 38 E C 0.667 177.081 176.600 -0.311 0.000 1.104 38 E CA -0.065 55.655 56.400 -1.134 0.000 0.876 38 E CB 0.515 29.206 29.700 -1.682 0.000 1.055 38 E HN 0.719 nan 8.360 nan 0.000 0.401 39 I N 4.665 125.058 120.570 -0.296 0.000 2.315 39 I HA -0.146 4.023 4.170 -0.001 0.000 0.248 39 I C 1.023 176.942 176.117 -0.330 0.000 1.117 39 I CA 0.888 62.024 61.300 -0.273 0.000 1.404 39 I CB -0.300 37.345 38.000 -0.593 0.000 1.071 39 I HN 0.592 nan 8.210 nan 0.000 0.419 40 M N -1.457 117.933 119.600 -0.350 0.000 2.643 40 M HA 0.394 4.874 4.480 -0.001 0.000 0.276 40 M C -0.334 175.835 176.300 -0.218 0.000 1.200 40 M CA -0.880 54.270 55.300 -0.250 0.000 0.863 40 M CB 1.886 34.356 32.600 -0.216 0.000 1.711 40 M HN -0.230 nan 8.290 nan 0.000 0.492 41 R N 1.941 122.362 120.500 -0.132 0.000 2.486 41 R HA -0.008 4.332 4.340 -0.001 0.000 0.304 41 R C -0.282 176.012 176.300 -0.010 0.000 0.913 41 R CA 2.271 58.332 56.100 -0.064 0.000 1.124 41 R CB -0.469 29.825 30.300 -0.010 0.000 0.891 41 R HN 1.040 nan 8.270 nan 0.000 0.410 42 N N 0.690 119.430 118.700 0.067 0.000 2.965 42 N HA -0.186 4.553 4.740 -0.001 0.000 0.232 42 N C -1.411 174.211 175.510 0.187 0.000 0.913 42 N CA 0.672 53.827 53.050 0.174 0.000 0.981 42 N CB -0.505 38.055 38.487 0.123 0.000 1.077 42 N HN 0.227 nan 8.380 nan 0.000 0.589 43 V N 0.815 120.749 119.914 0.033 0.000 2.376 43 V HA 0.492 4.611 4.120 -0.001 0.000 0.287 43 V C -0.420 175.599 176.094 -0.124 0.000 1.015 43 V CA -0.472 61.831 62.300 0.006 0.000 0.834 43 V CB 0.500 32.255 31.823 -0.114 0.000 1.001 43 V HN 0.155 nan 8.190 nan 0.000 0.428 44 W N 4.280 125.566 121.300 -0.024 0.000 2.655 44 W HA 0.816 5.476 4.660 -0.001 0.000 0.358 44 W C -0.323 176.209 176.519 0.021 0.000 1.100 44 W CA -0.747 56.594 57.345 -0.006 0.000 1.195 44 W CB 1.599 31.058 29.460 -0.001 0.000 1.403 44 W HN 0.385 nan 8.180 nan 0.000 0.589 45 I N 2.289 123.036 120.570 0.296 0.000 2.569 45 I HA 0.462 4.632 4.170 -0.001 0.000 0.290 45 I C -1.454 174.857 176.117 0.322 0.000 1.088 45 I CA -0.818 60.632 61.300 0.251 0.000 1.047 45 I CB 1.177 39.264 38.000 0.144 0.000 1.237 45 I HN 0.299 nan 8.210 nan 0.000 0.421 46 I N 9.541 130.279 120.570 0.280 0.000 2.405 46 I HA 0.333 4.503 4.170 -0.001 0.000 0.280 46 I C -2.075 174.200 176.117 0.262 0.000 1.027 46 I CA -1.745 59.708 61.300 0.255 0.000 1.161 46 I CB 1.764 39.841 38.000 0.128 0.000 1.300 46 I HN 0.361 nan 8.210 nan 0.000 0.463 47 P HA 0.116 nan 4.420 nan 0.000 0.231 47 P C -0.638 176.685 177.300 0.038 0.000 1.756 47 P CA 0.225 63.521 63.100 0.327 0.000 0.990 47 P CB 0.116 32.009 31.700 0.322 0.000 1.973 48 E N 1.209 121.382 120.200 -0.045 0.000 2.369 48 E HA 0.364 4.714 4.350 -0.001 0.000 0.270 48 E C 0.203 176.692 176.600 -0.185 0.000 0.909 48 E CA -1.095 55.202 56.400 -0.173 0.000 0.775 48 E CB 1.709 31.239 29.700 -0.282 0.000 1.270 48 E HN 0.131 nan 8.360 nan 0.000 0.445 49 R N 1.558 121.939 120.500 -0.198 0.000 2.623 49 R HA 0.085 4.424 4.340 -0.001 0.000 0.271 49 R C 0.332 176.632 176.300 0.001 0.000 1.043 49 R CA -0.203 55.844 56.100 -0.088 0.000 1.083 49 R CB -0.150 30.062 30.300 -0.147 0.000 0.974 49 R HN 0.370 nan 8.270 nan 0.000 0.436 50 N N 1.787 120.564 118.700 0.128 0.000 2.415 50 N HA -0.031 4.709 4.740 -0.001 0.000 0.250 50 N C 0.302 175.977 175.510 0.274 0.000 1.127 50 N CA 0.127 53.272 53.050 0.158 0.000 0.945 50 N CB 0.600 39.190 38.487 0.171 0.000 1.196 50 N HN 0.508 nan 8.380 nan 0.000 0.499 51 T N 0.606 115.290 114.554 0.216 0.000 3.107 51 T HA 0.225 4.574 4.350 -0.001 0.000 0.249 51 T C 1.211 176.027 174.700 0.194 0.000 1.096 51 T CA -0.270 62.000 62.100 0.283 0.000 1.012 51 T CB -0.211 68.760 68.868 0.170 0.000 0.977 51 T HN 0.385 nan 8.240 nan 0.000 0.527 52 I N 2.680 123.355 120.570 0.175 0.000 2.828 52 I HA 0.179 4.349 4.170 -0.001 0.000 0.292 52 I C 1.558 177.701 176.117 0.044 0.000 1.206 52 I CA 1.262 62.646 61.300 0.141 0.000 1.420 52 I CB -0.213 37.932 38.000 0.241 0.000 1.368 52 I HN 0.578 nan 8.210 nan 0.000 0.556 53 G N 3.758 112.543 108.800 -0.025 0.000 2.179 53 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.257 53 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.257 53 G C 0.232 175.115 174.900 -0.029 0.000 1.010 53 G CA 0.539 45.593 45.100 -0.077 0.000 0.736 53 G HN 0.845 nan 8.290 nan 0.000 0.513 54 T N -3.081 111.493 114.554 0.034 0.000 2.927 54 T HA 0.720 5.070 4.350 -0.001 0.000 0.286 54 T C -1.019 173.731 174.700 0.083 0.000 1.040 54 T CA -0.580 61.547 62.100 0.045 0.000 1.010 54 T CB 3.004 71.922 68.868 0.084 0.000 1.177 54 T HN -0.001 nan 8.240 nan 0.000 0.546 55 D N 0.782 121.233 120.400 0.085 0.000 2.619 55 D HA 0.363 5.003 4.640 -0.001 0.000 0.241 55 D C -1.864 174.538 176.300 0.171 0.000 1.087 55 D CA -1.803 52.252 54.000 0.092 0.000 0.851 55 D CB 2.097 42.920 40.800 0.038 0.000 1.474 55 D HN 0.193 nan 8.370 nan 0.000 0.478 56 P HA -0.253 nan 4.420 nan 0.000 0.218 56 P C 1.526 178.960 177.300 0.223 0.000 1.154 56 P CA 1.892 65.117 63.100 0.207 0.000 0.872 56 P CB 0.199 31.950 31.700 0.085 0.000 0.790 57 S N -1.186 114.576 115.700 0.104 0.000 2.420 57 S HA -0.225 4.245 4.470 -0.001 0.000 0.237 57 S C 1.652 176.256 174.600 0.008 0.000 1.023 57 S CA 1.634 59.860 58.200 0.043 0.000 0.991 57 S CB -1.332 61.867 63.200 -0.002 0.000 0.792 57 S HN 0.148 nan 8.310 nan 0.000 0.488 58 D N 0.804 121.204 120.400 0.001 0.000 2.263 58 D HA -0.030 4.609 4.640 -0.001 0.000 0.208 58 D C 1.091 177.273 176.300 -0.196 0.000 0.971 58 D CA 0.869 54.783 54.000 -0.144 0.000 0.867 58 D CB -0.378 40.298 40.800 -0.205 0.000 0.929 58 D HN 0.551 nan 8.370 nan 0.000 0.492 59 F N 0.976 120.927 119.950 0.003 0.000 2.710 59 F HA 0.029 4.556 4.527 -0.001 0.000 0.298 59 F C 0.972 176.777 175.800 0.007 0.000 1.137 59 F CA 0.208 58.245 58.000 0.060 0.000 1.444 59 F CB 0.258 39.276 39.000 0.029 0.000 1.111 59 F HN -0.304 nan 8.300 nan 0.000 0.580 60 D N 2.210 122.630 120.400 0.032 0.000 2.255 60 D HA 0.144 4.784 4.640 -0.001 0.000 0.249 60 D C -2.239 173.880 176.300 -0.301 0.000 1.078 60 D CA -1.441 52.518 54.000 -0.069 0.000 0.896 60 D CB 0.861 41.624 40.800 -0.062 0.000 1.194 60 D HN -0.072 nan 8.370 nan 0.000 0.429 61 P HA 0.108 nan 4.420 nan 0.000 0.268 61 P C -2.441 174.636 177.300 -0.372 0.000 1.204 61 P CA -1.054 61.806 63.100 -0.400 0.000 0.768 61 P CB -0.166 31.469 31.700 -0.108 0.000 0.842 62 P HA 0.051 nan 4.420 nan 0.000 0.265 62 P C 0.372 177.582 177.300 -0.150 0.000 1.222 62 P CA 0.002 62.938 63.100 -0.273 0.000 0.767 62 P CB 0.330 31.875 31.700 -0.259 0.000 0.801 63 A N 2.713 125.466 122.820 -0.112 0.000 2.223 63 A HA 0.271 4.590 4.320 -0.001 0.000 0.222 63 A C 1.634 179.188 177.584 -0.050 0.000 1.317 63 A CA 0.917 52.914 52.037 -0.068 0.000 0.985 63 A CB -1.282 17.685 19.000 -0.055 0.000 0.858 63 A HN 0.622 nan 8.150 nan 0.000 0.496 64 S N -1.756 113.911 115.700 -0.055 0.000 2.855 64 S HA 0.627 5.096 4.470 -0.001 0.000 0.249 64 S C 0.134 174.718 174.600 -0.026 0.000 1.033 64 S CA 0.570 58.748 58.200 -0.037 0.000 1.038 64 S CB -0.537 62.639 63.200 -0.040 0.000 0.960 64 S HN 1.597 nan 8.310 nan 0.000 0.548 65 L N -0.740 120.469 121.223 -0.024 0.000 2.963 65 L HA 0.957 5.296 4.340 -0.001 0.000 0.273 65 L C -1.297 175.576 176.870 0.006 0.000 1.078 65 L CA -0.955 53.882 54.840 -0.004 0.000 0.970 65 L CB 0.350 42.409 42.059 -0.000 0.000 1.564 65 L HN 0.108 nan 8.230 nan 0.000 0.381 66 E N 1.144 121.359 120.200 0.026 0.000 2.134 66 E HA 0.518 4.867 4.350 -0.001 0.000 0.278 66 E C -0.564 176.068 176.600 0.052 0.000 0.959 66 E CA -0.403 56.019 56.400 0.037 0.000 0.783 66 E CB 1.122 30.848 29.700 0.043 0.000 1.095 66 E HN 0.756 nan 8.360 nan 0.000 0.399 67 N N 3.007 121.742 118.700 0.058 0.000 2.411 67 N HA 0.368 5.108 4.740 -0.001 0.000 0.259 67 N C 0.418 175.992 175.510 0.108 0.000 1.103 67 N CA 1.217 54.320 53.050 0.088 0.000 0.954 67 N CB 0.785 39.328 38.487 0.094 0.000 1.085 67 N HN 0.652 nan 8.380 nan 0.000 0.485 68 G N 1.335 110.167 108.800 0.054 0.000 2.229 68 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.189 68 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.189 68 G C 0.878 175.872 174.900 0.157 0.000 1.000 68 G CA 0.400 45.510 45.100 0.016 0.000 0.663 68 G HN 0.664 nan 8.290 nan 0.000 0.493 69 S N 0.781 116.571 115.700 0.151 0.000 2.294 69 S HA 0.240 4.709 4.470 -0.001 0.000 0.203 69 S C 2.225 177.039 174.600 0.357 0.000 1.022 69 S CA 1.929 60.258 58.200 0.216 0.000 0.955 69 S CB -0.516 62.767 63.200 0.137 0.000 0.943 69 S HN 1.386 nan 8.310 nan 0.000 0.472 70 S N 0.787 116.653 115.700 0.277 0.000 2.559 70 S HA 0.737 5.206 4.470 -0.001 0.000 0.226 70 S C 0.158 174.902 174.600 0.239 0.000 1.000 70 S CA -0.063 58.353 58.200 0.360 0.000 0.948 70 S CB 0.214 63.564 63.200 0.250 0.000 0.870 70 S HN 0.969 nan 8.310 nan 0.000 0.497 71 A N 0.594 123.413 122.820 -0.001 0.000 2.604 71 A HA 0.704 5.024 4.320 -0.001 0.000 0.295 71 A C -2.054 175.075 177.584 -0.757 0.000 1.067 71 A CA -0.691 51.115 52.037 -0.385 0.000 0.683 71 A CB 1.125 20.033 19.000 -0.153 0.000 1.281 71 A HN 0.592 nan 8.150 nan 0.000 0.407 72 Y N 0.563 120.013 120.300 -1.417 0.000 2.396 72 Y HA 0.681 5.231 4.550 -0.001 0.000 0.332 72 Y C -2.165 173.176 175.900 -0.931 0.000 1.034 72 Y CA -1.135 56.253 58.100 -1.187 0.000 1.057 72 Y CB 1.349 38.724 38.460 -1.807 0.000 1.220 72 Y HN 0.632 nan 8.280 nan 0.000 0.440 73 Y N 4.316 124.043 120.300 -0.956 0.000 2.393 73 Y HA 0.536 5.086 4.550 -0.001 0.000 0.341 73 Y C -0.675 174.755 175.900 -0.782 0.000 0.988 73 Y CA -0.837 56.843 58.100 -0.699 0.000 1.078 73 Y CB 1.955 40.198 38.460 -0.363 0.000 1.203 73 Y HN 0.576 nan 8.280 nan 0.000 0.453 74 D N 4.235 124.434 120.400 -0.335 0.000 2.318 74 D HA 0.165 4.804 4.640 -0.001 0.000 0.233 74 D C -2.374 173.951 176.300 0.042 0.000 1.348 74 D CA -1.919 51.983 54.000 -0.164 0.000 0.983 74 D CB 1.910 42.605 40.800 -0.175 0.000 1.416 74 D HN 0.196 nan 8.370 nan 0.000 0.558 75 P HA -0.032 nan 4.420 nan 0.000 0.230 75 P C 0.487 177.781 177.300 -0.009 0.000 1.158 75 P CA 0.407 63.541 63.100 0.057 0.000 0.769 75 P CB 0.529 32.259 31.700 0.051 0.000 0.807 76 N N -1.254 117.465 118.700 0.032 0.000 2.353 76 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 76 N C 0.460 176.002 175.510 0.054 0.000 1.098 76 N CA -0.102 52.962 53.050 0.024 0.000 0.872 76 N CB -0.344 38.166 38.487 0.039 0.000 0.970 76 N HN 0.235 nan 8.380 nan 0.000 0.467 77 Y N 1.890 122.177 120.300 -0.021 0.000 2.511 77 Y HA 0.125 4.675 4.550 -0.001 0.000 0.332 77 Y C 0.942 176.803 175.900 -0.064 0.000 1.177 77 Y CA -0.665 57.427 58.100 -0.013 0.000 1.422 77 Y CB 0.303 38.776 38.460 0.022 0.000 1.271 77 Y HN 0.038 nan 8.280 nan 0.000 0.550 78 L N 5.224 125.949 121.223 -0.831 0.000 3.608 78 L HA -0.274 4.066 4.340 -0.001 0.000 0.422 78 L C 0.585 177.212 176.870 -0.406 0.000 1.260 78 L CA 1.875 56.227 54.840 -0.815 0.000 0.889 78 L CB -1.704 39.621 42.059 -1.223 0.000 1.821 78 L HN 0.973 nan 8.230 nan 0.000 0.884 79 T N -5.767 108.639 114.554 -0.245 0.000 2.975 79 T HA 0.309 4.659 4.350 -0.001 0.000 0.257 79 T C 0.770 175.406 174.700 -0.106 0.000 1.003 79 T CA 0.460 62.469 62.100 -0.153 0.000 0.932 79 T CB 0.188 68.993 68.868 -0.105 0.000 1.087 79 T HN 0.687 nan 8.240 nan 0.000 0.512 80 T N -0.340 114.148 114.554 -0.111 0.000 2.925 80 T HA 0.438 4.788 4.350 -0.001 0.000 0.285 80 T C 0.217 174.842 174.700 -0.126 0.000 1.021 80 T CA -0.592 61.464 62.100 -0.074 0.000 1.042 80 T CB 1.645 70.490 68.868 -0.038 0.000 1.037 80 T HN -0.225 nan 8.240 nan 0.000 0.481 81 D N 1.286 121.635 120.400 -0.084 0.000 2.221 81 D HA -0.044 4.596 4.640 -0.001 0.000 0.204 81 D C 2.181 178.398 176.300 -0.139 0.000 0.982 81 D CA 1.600 55.516 54.000 -0.140 0.000 0.857 81 D CB -0.466 40.399 40.800 0.107 0.000 0.934 81 D HN 0.764 nan 8.370 nan 0.000 0.475 82 A N 0.693 123.479 122.820 -0.057 0.000 1.898 82 A HA -0.174 4.146 4.320 -0.001 0.000 0.216 82 A C 2.046 179.601 177.584 -0.049 0.000 1.181 82 A CA 1.262 53.284 52.037 -0.024 0.000 0.620 82 A CB -0.400 18.602 19.000 0.003 0.000 0.819 82 A HN 0.195 nan 8.150 nan 0.000 0.442 83 E N -0.052 120.100 120.200 -0.080 0.000 2.106 83 E HA -0.152 4.197 4.350 -0.001 0.000 0.192 83 E C 1.951 178.489 176.600 -0.102 0.000 0.984 83 E CA 1.154 57.511 56.400 -0.073 0.000 0.806 83 E CB -0.129 29.496 29.700 -0.125 0.000 0.750 83 E HN 0.578 nan 8.360 nan 0.000 0.458 84 K N 0.706 120.967 120.400 -0.232 0.000 2.148 84 K HA -0.155 4.164 4.320 -0.001 0.000 0.204 84 K C 1.771 178.254 176.600 -0.194 0.000 1.050 84 K CA 1.392 57.496 56.287 -0.304 0.000 0.942 84 K CB -0.038 32.000 32.500 -0.770 0.000 0.724 84 K HN 0.035 nan 8.250 nan 0.000 0.446 85 D N 0.934 121.247 120.400 -0.145 0.000 2.123 85 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 85 D C 2.008 178.313 176.300 0.009 0.000 0.976 85 D CA 0.936 54.936 54.000 0.001 0.000 0.831 85 D CB 0.167 41.005 40.800 0.063 0.000 0.974 85 D HN 0.050 nan 8.370 nan 0.000 0.469 86 R N -1.164 119.350 120.500 0.023 0.000 2.075 86 R HA -0.205 4.134 4.340 -0.001 0.000 0.232 86 R C 2.194 178.550 176.300 0.094 0.000 1.126 86 R CA 1.195 57.327 56.100 0.054 0.000 0.963 86 R CB -0.568 29.770 30.300 0.064 0.000 0.858 86 R HN 0.309 nan 8.270 nan 0.000 0.435 87 Y N 1.150 121.440 120.300 -0.016 0.000 2.200 87 Y HA -0.201 4.349 4.550 -0.001 0.000 0.290 87 Y C 1.945 177.869 175.900 0.039 0.000 1.137 87 Y CA 1.505 59.620 58.100 0.025 0.000 1.163 87 Y CB -0.479 37.976 38.460 -0.009 0.000 0.988 87 Y HN 0.167 nan 8.280 nan 0.000 0.518 88 L N 1.067 122.220 121.223 -0.117 0.000 2.012 88 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 88 L C 2.038 178.818 176.870 -0.150 0.000 1.073 88 L CA 2.074 56.781 54.840 -0.222 0.000 0.748 88 L CB -0.758 41.157 42.059 -0.240 0.000 0.891 88 L HN 0.156 nan 8.230 nan 0.000 0.431 89 K N -1.558 118.799 120.400 -0.072 0.000 2.296 89 K HA -0.028 4.291 4.320 -0.001 0.000 0.200 89 K C 1.810 178.402 176.600 -0.012 0.000 1.048 89 K CA 1.348 57.618 56.287 -0.028 0.000 0.966 89 K CB -0.119 32.379 32.500 -0.003 0.000 0.754 89 K HN 0.382 nan 8.250 nan 0.000 0.466 90 T N 0.443 114.988 114.554 -0.015 0.000 2.812 90 T HA -0.083 4.267 4.350 -0.001 0.000 0.264 90 T C 1.876 176.600 174.700 0.040 0.000 1.042 90 T CA 1.442 63.551 62.100 0.015 0.000 1.140 90 T CB -0.180 68.714 68.868 0.043 0.000 0.870 90 T HN 0.196 nan 8.240 nan 0.000 0.445 91 T N 2.233 116.779 114.554 -0.013 0.000 2.746 91 T HA 0.062 4.412 4.350 -0.001 0.000 0.267 91 T C 1.975 176.770 174.700 0.158 0.000 1.039 91 T CA 0.818 62.959 62.100 0.068 0.000 1.142 91 T CB -0.374 68.436 68.868 -0.097 0.000 0.866 91 T HN 0.292 nan 8.240 nan 0.000 0.444 92 I N 0.696 121.306 120.570 0.066 0.000 2.226 92 I HA -0.170 4.000 4.170 -0.001 0.000 0.245 92 I C 2.624 178.802 176.117 0.102 0.000 1.100 92 I CA 1.258 62.601 61.300 0.071 0.000 1.374 92 I CB -0.257 37.736 38.000 -0.011 0.000 1.057 92 I HN 0.177 nan 8.210 nan 0.000 0.413 93 K N 1.133 121.576 120.400 0.072 0.000 2.097 93 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 93 K C 2.109 178.772 176.600 0.104 0.000 1.049 93 K CA 1.224 57.558 56.287 0.079 0.000 0.933 93 K CB -0.002 32.544 32.500 0.076 0.000 0.717 93 K HN 0.283 nan 8.250 nan 0.000 0.442 94 L N -0.259 121.017 121.223 0.089 0.000 2.201 94 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 94 L C 2.060 178.887 176.870 -0.072 0.000 1.105 94 L CA 0.839 55.690 54.840 0.019 0.000 0.775 94 L CB -0.322 41.715 42.059 -0.038 0.000 0.913 94 L HN 0.140 nan 8.230 nan 0.000 0.440 95 F N 0.625 120.527 119.950 -0.081 0.000 2.206 95 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 95 F C 2.504 178.275 175.800 -0.047 0.000 1.090 95 F CA 1.322 59.267 58.000 -0.091 0.000 1.323 95 F CB -0.123 38.816 39.000 -0.102 0.000 1.028 95 F HN -0.102 nan 8.300 nan 0.000 0.492 96 K N -0.220 120.269 120.400 0.149 0.000 2.097 96 K HA -0.199 4.120 4.320 -0.001 0.000 0.206 96 K C 2.142 178.788 176.600 0.077 0.000 1.049 96 K CA 1.324 57.661 56.287 0.083 0.000 0.933 96 K CB -0.222 32.308 32.500 0.050 0.000 0.717 96 K HN 0.139 nan 8.250 nan 0.000 0.442 97 R N 1.498 122.045 120.500 0.078 0.000 2.073 97 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 97 R C 2.128 178.548 176.300 0.200 0.000 1.134 97 R CA 1.284 57.448 56.100 0.106 0.000 0.952 97 R CB -0.256 30.092 30.300 0.080 0.000 0.850 97 R HN 0.096 nan 8.270 nan 0.000 0.433 98 I N 1.062 121.674 120.570 0.070 0.000 2.361 98 I HA -0.246 3.923 4.170 -0.001 0.000 0.251 98 I C 1.771 178.024 176.117 0.227 0.000 1.133 98 I CA 1.162 62.524 61.300 0.103 0.000 1.413 98 I CB -0.359 37.553 38.000 -0.147 0.000 1.073 98 I HN 0.299 nan 8.210 nan 0.000 0.424 99 N N 0.317 119.092 118.700 0.125 0.000 2.494 99 N HA -0.109 4.630 4.740 -0.001 0.000 0.182 99 N C 1.857 177.403 175.510 0.061 0.000 1.076 99 N CA 1.080 54.182 53.050 0.086 0.000 0.908 99 N CB -0.013 38.511 38.487 0.062 0.000 0.967 99 N HN 0.318 nan 8.380 nan 0.000 0.449 100 S N -1.536 114.210 115.700 0.076 0.000 2.561 100 S HA 0.012 4.482 4.470 -0.001 0.000 0.225 100 S C 0.527 175.077 174.600 -0.084 0.000 0.977 100 S CA -0.215 57.989 58.200 0.007 0.000 0.926 100 S CB -0.155 63.055 63.200 0.018 0.000 0.769 100 S HN 0.229 nan 8.310 nan 0.000 0.533 101 N N 1.160 119.779 118.700 -0.134 0.000 2.314 101 N HA 0.372 5.111 4.740 -0.001 0.000 0.294 101 N C -2.646 172.768 175.510 -0.160 0.000 1.029 101 N CA -2.024 50.818 53.050 -0.347 0.000 0.845 101 N CB 2.190 40.005 38.487 -1.121 0.000 1.321 101 N HN -0.204 nan 8.380 nan 0.000 0.481 102 P HA -0.143 nan 4.420 nan 0.000 0.217 102 P C 0.802 178.109 177.300 0.013 0.000 1.151 102 P CA 1.722 64.796 63.100 -0.043 0.000 0.849 102 P CB 0.291 31.961 31.700 -0.051 0.000 0.787 103 A N -0.699 122.126 122.820 0.008 0.000 1.929 103 A HA 0.011 4.331 4.320 -0.001 0.000 0.216 103 A C 2.425 180.145 177.584 0.226 0.000 1.176 103 A CA 1.828 53.937 52.037 0.120 0.000 0.628 103 A CB -1.636 17.435 19.000 0.117 0.000 0.816 103 A HN 0.293 nan 8.150 nan 0.000 0.444 104 G N -0.897 108.055 108.800 0.253 0.000 2.464 104 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.217 104 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.217 104 G C 1.388 176.357 174.900 0.115 0.000 1.138 104 G CA 0.836 46.091 45.100 0.258 0.000 0.793 104 G HN 0.613 nan 8.290 nan 0.000 0.539 105 E N 0.125 120.383 120.200 0.097 0.000 2.110 105 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 105 E C 2.534 179.159 176.600 0.042 0.000 0.988 105 E CA 0.907 57.337 56.400 0.050 0.000 0.804 105 E CB 0.040 29.761 29.700 0.034 0.000 0.745 105 E HN 0.299 nan 8.360 nan 0.000 0.458 106 V N 1.199 121.175 119.914 0.102 0.000 2.453 106 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 106 V C 2.360 178.510 176.094 0.093 0.000 1.048 106 V CA 1.188 63.581 62.300 0.155 0.000 1.049 106 V CB -0.441 31.541 31.823 0.266 0.000 0.672 106 V HN 0.308 nan 8.190 nan 0.000 0.457 107 L N 0.013 121.215 121.223 -0.035 0.000 2.012 107 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 107 L C 2.185 178.855 176.870 -0.334 0.000 1.073 107 L CA 1.958 56.462 54.840 -0.559 0.000 0.748 107 L CB -0.569 41.136 42.059 -0.589 0.000 0.891 107 L HN 0.206 nan 8.230 nan 0.000 0.431 108 L N -1.206 119.914 121.223 -0.172 0.000 2.093 108 L HA -0.205 4.135 4.340 -0.001 0.000 0.208 108 L C 2.625 179.375 176.870 -0.199 0.000 1.085 108 L CA 1.182 55.952 54.840 -0.117 0.000 0.755 108 L CB -0.555 41.490 42.059 -0.023 0.000 0.904 108 L HN 0.400 nan 8.230 nan 0.000 0.435 109 Q N -0.290 119.359 119.800 -0.252 0.000 2.020 109 Q HA -0.209 4.131 4.340 -0.001 0.000 0.202 109 Q C 2.247 177.761 176.000 -0.811 0.000 0.982 109 Q CA 1.392 56.844 55.803 -0.586 0.000 0.838 109 Q CB 0.001 28.527 28.738 -0.353 0.000 0.899 109 Q HN 0.358 nan 8.270 nan 0.000 0.423 110 E N 0.466 120.486 120.200 -0.300 0.000 2.085 110 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 110 E C 2.007 178.617 176.600 0.018 0.000 0.994 110 E CA 0.872 57.261 56.400 -0.018 0.000 0.801 110 E CB -0.208 29.539 29.700 0.079 0.000 0.743 110 E HN 0.350 nan 8.360 nan 0.000 0.453 111 I N 0.712 121.229 120.570 -0.089 0.000 2.226 111 I HA -0.219 3.951 4.170 -0.001 0.000 0.245 111 I C 2.508 178.637 176.117 0.020 0.000 1.100 111 I CA 1.067 62.358 61.300 -0.016 0.000 1.374 111 I CB -1.058 36.913 38.000 -0.047 0.000 1.057 111 I HN 0.052 nan 8.210 nan 0.000 0.413 112 S N 0.088 115.736 115.700 -0.086 0.000 2.383 112 S HA -0.157 4.313 4.470 -0.001 0.000 0.227 112 S C 1.981 176.672 174.600 0.152 0.000 1.026 112 S CA 1.058 59.240 58.200 -0.030 0.000 0.981 112 S CB -0.179 62.943 63.200 -0.130 0.000 0.818 112 S HN 0.368 nan 8.310 nan 0.000 0.472 113 Y N 1.103 121.513 120.300 0.183 0.000 2.519 113 Y HA 0.458 5.008 4.550 -0.001 0.000 0.287 113 Y C 1.736 177.889 175.900 0.421 0.000 1.128 113 Y CA -0.497 57.769 58.100 0.278 0.000 1.282 113 Y CB -1.075 37.530 38.460 0.242 0.000 1.027 113 Y HN 0.263 nan 8.280 nan 0.000 0.551 114 A N 1.648 124.741 122.820 0.456 0.000 3.046 114 A HA 0.060 4.380 4.320 -0.001 0.000 0.259 114 A C 0.406 178.103 177.584 0.188 0.000 1.843 114 A CA -0.276 51.945 52.037 0.308 0.000 1.451 114 A CB -1.347 17.843 19.000 0.317 0.000 1.025 114 A HN 0.243 nan 8.150 nan 0.000 0.625 115 K N 1.452 121.994 120.400 0.237 0.000 2.368 115 K HA 0.265 4.584 4.320 -0.001 0.000 0.282 115 K C -2.680 174.080 176.600 0.267 0.000 1.035 115 K CA -1.489 54.903 56.287 0.174 0.000 0.973 115 K CB 0.372 32.867 32.500 -0.008 0.000 0.957 115 K HN 0.235 nan 8.250 nan 0.000 0.474 116 P HA -0.083 nan 4.420 nan 0.000 0.269 116 P C -0.943 176.537 177.300 0.300 0.000 1.215 116 P CA -0.172 63.073 63.100 0.242 0.000 0.780 116 P CB 0.296 32.099 31.700 0.172 0.000 0.898 117 Y N 2.203 122.579 120.300 0.126 0.000 2.511 117 Y HA 0.082 4.631 4.550 -0.001 0.000 0.332 117 Y C 0.377 176.195 175.900 -0.137 0.000 1.177 117 Y CA 0.170 58.129 58.100 -0.236 0.000 1.422 117 Y CB 0.028 38.498 38.460 0.017 0.000 1.271 117 Y HN 0.155 nan 8.280 nan 0.000 0.550 118 L N 7.424 128.157 121.223 -0.817 0.000 2.391 118 L HA 0.389 4.729 4.340 -0.001 0.000 0.249 118 L C 0.640 177.335 176.870 -0.291 0.000 1.308 118 L CA 0.298 54.865 54.840 -0.456 0.000 1.209 118 L CB -1.359 40.355 42.059 -0.575 0.000 1.401 118 L HN 0.915 nan 8.230 nan 0.000 0.416 119 G N 1.358 110.131 108.800 -0.044 0.000 2.368 119 G HA2 0.196 4.155 3.960 -0.001 0.000 0.302 119 G HA3 0.196 4.155 3.960 -0.001 0.000 0.302 119 G C -1.716 173.078 174.900 -0.177 0.000 1.329 119 G CA -0.431 44.694 45.100 0.042 0.000 0.935 119 G HN 0.541 nan 8.290 nan 0.000 0.590 120 N N -1.950 116.446 118.700 -0.508 0.000 3.449 120 N HA 0.370 5.110 4.740 -0.001 0.000 0.312 120 N C 0.740 175.730 175.510 -0.867 0.000 1.582 120 N CA 0.047 52.350 53.050 -1.244 0.000 0.850 120 N CB 0.685 38.989 38.487 -0.305 0.000 1.822 120 N HN 0.626 nan 8.380 nan 0.000 0.577 121 E N -1.222 118.658 120.200 -0.533 0.000 2.171 121 E HA -0.227 4.123 4.350 -0.001 0.000 0.197 121 E C 0.103 176.337 176.600 -0.610 0.000 0.997 121 E CA 1.537 57.707 56.400 -0.383 0.000 0.810 121 E CB -0.185 29.232 29.700 -0.472 0.000 0.738 121 E HN 0.608 nan 8.360 nan 0.000 0.467 122 H N -0.844 117.986 119.070 -0.399 0.000 2.517 122 H HA 0.140 4.696 4.556 -0.001 0.000 0.282 122 H C -0.095 175.084 175.328 -0.249 0.000 1.023 122 H CA 0.595 56.461 56.048 -0.303 0.000 1.169 122 H CB 0.508 30.074 29.762 -0.327 0.000 1.454 122 H HN 0.053 nan 8.280 nan 0.000 0.556 123 T N -2.342 112.101 114.554 -0.185 0.000 2.952 123 T HA 0.392 4.742 4.350 -0.001 0.000 0.286 123 T C -2.595 171.990 174.700 -0.191 0.000 1.024 123 T CA -2.619 59.336 62.100 -0.243 0.000 1.029 123 T CB 1.699 70.435 68.868 -0.220 0.000 1.094 123 T HN -0.194 nan 8.240 nan 0.000 0.515 124 P HA 0.132 nan 4.420 nan 0.000 0.261 124 P C 0.664 177.918 177.300 -0.077 0.000 1.173 124 P CA 0.061 63.086 63.100 -0.125 0.000 0.760 124 P CB 0.164 31.793 31.700 -0.118 0.000 0.783 125 I N 2.433 122.966 120.570 -0.061 0.000 3.010 125 I HA -0.184 3.986 4.170 -0.001 0.000 0.271 125 I C 1.445 177.543 176.117 -0.031 0.000 1.293 125 I CA 1.022 62.300 61.300 -0.035 0.000 1.452 125 I CB -0.264 37.715 38.000 -0.034 0.000 1.082 125 I HN 0.470 nan 8.210 nan 0.000 0.484 126 N N 0.478 119.149 118.700 -0.049 0.000 2.200 126 N HA 0.042 4.781 4.740 -0.001 0.000 0.224 126 N C -0.007 175.433 175.510 -0.117 0.000 1.179 126 N CA -0.151 52.860 53.050 -0.065 0.000 0.877 126 N CB 0.461 38.919 38.487 -0.048 0.000 1.072 126 N HN 0.501 nan 8.380 nan 0.000 0.519 127 E N -0.487 119.640 120.200 -0.122 0.000 2.456 127 E HA 0.385 4.735 4.350 -0.001 0.000 0.276 127 E C -1.627 174.875 176.600 -0.163 0.000 0.981 127 E CA -0.850 55.445 56.400 -0.175 0.000 0.814 127 E CB 0.883 30.545 29.700 -0.062 0.000 1.382 127 E HN -0.183 nan 8.360 nan 0.000 0.459 128 F N 1.175 121.054 119.950 -0.119 0.000 2.385 128 F HA 0.282 4.808 4.527 -0.001 0.000 0.360 128 F C -0.182 175.476 175.800 -0.238 0.000 1.122 128 F CA -0.664 57.172 58.000 -0.274 0.000 1.090 128 F CB 0.886 39.638 39.000 -0.414 0.000 1.150 128 F HN 0.544 nan 8.300 nan 0.000 0.472 129 H N 5.652 124.660 119.070 -0.104 0.000 2.486 129 H HA 0.332 4.888 4.556 -0.001 0.000 0.239 129 H C -1.864 173.368 175.328 -0.160 0.000 1.480 129 H CA -2.190 53.783 56.048 -0.125 0.000 1.324 129 H CB 0.865 30.578 29.762 -0.081 0.000 1.486 129 H HN 0.220 nan 8.280 nan 0.000 0.544 130 P HA -0.080 nan 4.420 nan 0.000 0.224 130 P C -0.048 177.114 177.300 -0.230 0.000 1.157 130 P CA 0.313 63.243 63.100 -0.282 0.000 0.799 130 P CB 0.705 32.183 31.700 -0.370 0.000 0.809 131 V N 1.248 120.970 119.914 -0.321 0.000 2.242 131 V HA 0.232 4.351 4.120 -0.001 0.000 0.242 131 V C 0.578 176.527 176.094 -0.241 0.000 1.240 131 V CA 0.721 62.874 62.300 -0.245 0.000 1.211 131 V CB -1.135 30.558 31.823 -0.216 0.000 1.338 131 V HN 0.210 nan 8.190 nan 0.000 0.499 132 T N 2.924 117.398 114.554 -0.135 0.000 2.886 132 T HA 0.259 4.608 4.350 -0.001 0.000 0.330 132 T C 0.786 175.450 174.700 -0.059 0.000 1.488 132 T CA -0.644 61.419 62.100 -0.062 0.000 1.054 132 T CB 1.599 70.481 68.868 0.023 0.000 1.348 132 T HN 0.506 nan 8.240 nan 0.000 0.489 133 R N 0.782 121.245 120.500 -0.062 0.000 2.170 133 R HA -0.118 4.222 4.340 -0.001 0.000 0.242 133 R C 1.840 178.070 176.300 -0.116 0.000 1.145 133 R CA 2.661 58.692 56.100 -0.116 0.000 0.984 133 R CB -0.555 29.650 30.300 -0.157 0.000 0.869 133 R HN 0.785 nan 8.270 nan 0.000 0.455 134 T N -3.684 110.840 114.554 -0.050 0.000 3.023 134 T HA -0.018 4.331 4.350 -0.001 0.000 0.266 134 T C 1.553 176.254 174.700 0.001 0.000 1.093 134 T CA 1.188 63.280 62.100 -0.015 0.000 1.129 134 T CB 0.195 69.090 68.868 0.046 0.000 0.899 134 T HN 0.390 nan 8.240 nan 0.000 0.491 135 T N -1.086 113.459 114.554 -0.015 0.000 2.954 135 T HA 0.346 4.696 4.350 -0.001 0.000 0.252 135 T C 0.789 175.470 174.700 -0.031 0.000 0.983 135 T CA 0.134 62.228 62.100 -0.009 0.000 0.941 135 T CB 0.191 69.048 68.868 -0.019 0.000 1.141 135 T HN 0.555 nan 8.240 nan 0.000 0.500 136 S N 1.022 116.688 115.700 -0.058 0.000 2.632 136 S HA 0.841 5.311 4.470 -0.001 0.000 0.289 136 S C -0.769 173.773 174.600 -0.096 0.000 1.115 136 S CA -0.450 57.707 58.200 -0.072 0.000 0.889 136 S CB 2.061 65.220 63.200 -0.068 0.000 1.116 136 S HN 0.910 nan 8.310 nan 0.000 0.486 137 V N -0.721 119.121 119.914 -0.120 0.000 2.914 137 V HA 0.689 4.808 4.120 -0.001 0.000 0.314 137 V C -1.025 174.991 176.094 -0.129 0.000 1.084 137 V CA -1.115 61.105 62.300 -0.135 0.000 0.963 137 V CB 1.650 33.375 31.823 -0.163 0.000 1.025 137 V HN 0.870 nan 8.190 nan 0.000 0.432 138 N N 2.988 121.617 118.700 -0.119 0.000 2.514 138 N HA 0.658 5.398 4.740 -0.001 0.000 0.277 138 N C -0.320 175.184 175.510 -0.010 0.000 1.126 138 N CA -0.045 52.961 53.050 -0.074 0.000 0.978 138 N CB 1.398 39.820 38.487 -0.109 0.000 1.106 138 N HN 0.983 nan 8.380 nan 0.000 0.461 139 I N -2.539 118.093 120.570 0.103 0.000 3.145 139 I HA 0.632 4.802 4.170 -0.001 0.000 0.313 139 I C -0.609 175.642 176.117 0.223 0.000 1.122 139 I CA -1.047 60.357 61.300 0.173 0.000 0.987 139 I CB 2.521 40.497 38.000 -0.040 0.000 1.236 139 I HN 0.186 nan 8.210 nan 0.000 0.453 140 K N 2.302 122.753 120.400 0.084 0.000 2.541 140 K HA 0.493 4.813 4.320 -0.001 0.000 0.250 140 K C -0.673 175.890 176.600 -0.061 0.000 0.950 140 K CA -0.412 55.792 56.287 -0.138 0.000 0.805 140 K CB 1.839 34.001 32.500 -0.565 0.000 1.166 140 K HN 0.959 nan 8.250 nan 0.000 0.430 141 S N 1.741 117.402 115.700 -0.065 0.000 2.655 141 S HA 0.090 4.560 4.470 -0.001 0.000 0.265 141 S C 1.207 175.779 174.600 -0.046 0.000 1.240 141 S CA 0.026 58.204 58.200 -0.037 0.000 0.986 141 S CB 1.325 64.504 63.200 -0.034 0.000 0.985 141 S HN 0.711 nan 8.310 nan 0.000 0.562 142 S N 0.041 115.726 115.700 -0.025 0.000 2.399 142 S HA -0.110 4.359 4.470 -0.001 0.000 0.231 142 S C 1.404 175.973 174.600 -0.051 0.000 1.022 142 S CA 1.131 59.313 58.200 -0.030 0.000 0.983 142 S CB -1.499 61.693 63.200 -0.014 0.000 0.803 142 S HN 1.080 nan 8.310 nan 0.000 0.480 143 T N -1.159 113.365 114.554 -0.049 0.000 3.284 143 T HA 0.351 4.700 4.350 -0.001 0.000 0.249 143 T C 0.244 174.902 174.700 -0.070 0.000 0.944 143 T CA -0.347 61.722 62.100 -0.052 0.000 0.919 143 T CB -1.106 67.739 68.868 -0.039 0.000 1.089 143 T HN 0.285 nan 8.240 nan 0.000 0.576 144 N N 0.347 118.989 118.700 -0.097 0.000 2.701 144 N HA -0.146 4.593 4.740 -0.001 0.000 0.252 144 N C -0.619 174.824 175.510 -0.113 0.000 1.002 144 N CA 0.479 53.450 53.050 -0.133 0.000 0.758 144 N CB -1.339 37.064 38.487 -0.139 0.000 0.937 144 N HN 0.546 nan 8.380 nan 0.000 0.538 145 V N 0.583 120.444 119.914 -0.087 0.000 2.407 145 V HA 0.195 4.314 4.120 -0.001 0.000 0.278 145 V C 0.778 176.834 176.094 -0.063 0.000 1.037 145 V CA -0.508 61.754 62.300 -0.064 0.000 0.900 145 V CB 1.616 33.413 31.823 -0.044 0.000 0.983 145 V HN 0.097 nan 8.190 nan 0.000 0.459 146 K N 3.462 123.834 120.400 -0.047 0.000 2.205 146 K HA 0.631 4.950 4.320 -0.001 0.000 0.279 146 K C 0.164 176.765 176.600 0.003 0.000 1.027 146 K CA -0.099 56.181 56.287 -0.011 0.000 0.932 146 K CB 1.407 33.920 32.500 0.022 0.000 1.032 146 K HN 0.956 nan 8.250 nan 0.000 0.466 147 S N 0.302 116.012 115.700 0.016 0.000 2.800 147 S HA 0.526 4.995 4.470 -0.001 0.000 0.293 147 S C -1.111 173.486 174.600 -0.005 0.000 1.209 147 S CA -0.870 57.329 58.200 -0.002 0.000 0.884 147 S CB 1.720 64.910 63.200 -0.017 0.000 1.244 147 S HN 0.447 nan 8.310 nan 0.000 0.540 148 S N -0.326 115.358 115.700 -0.028 0.000 2.564 148 S HA 0.801 5.271 4.470 -0.001 0.000 0.274 148 S C -1.250 173.312 174.600 -0.063 0.000 1.124 148 S CA -0.753 57.417 58.200 -0.050 0.000 0.869 148 S CB 0.878 64.051 63.200 -0.045 0.000 1.105 148 S HN 1.352 nan 8.310 nan 0.000 0.472 149 I N 1.483 121.994 120.570 -0.098 0.000 3.042 149 I HA 0.731 4.900 4.170 -0.001 0.000 0.310 149 I C -0.800 175.269 176.117 -0.080 0.000 1.117 149 I CA -1.511 59.732 61.300 -0.094 0.000 1.003 149 I CB 1.937 39.847 38.000 -0.150 0.000 1.228 149 I HN 0.783 nan 8.210 nan 0.000 0.443 150 I N 2.191 122.744 120.570 -0.029 0.000 2.676 150 I HA 0.856 5.026 4.170 -0.001 0.000 0.309 150 I C -1.007 175.119 176.117 0.014 0.000 0.990 150 I CA -0.836 60.461 61.300 -0.004 0.000 1.168 150 I CB 1.854 39.879 38.000 0.041 0.000 1.343 150 I HN 0.794 nan 8.210 nan 0.000 0.482 151 L N 1.467 122.710 121.223 0.034 0.000 2.765 151 L HA 0.652 4.992 4.340 -0.001 0.000 0.263 151 L C -0.727 176.206 176.870 0.104 0.000 1.068 151 L CA -0.596 54.305 54.840 0.101 0.000 0.903 151 L CB 1.161 43.283 42.059 0.105 0.000 1.512 151 L HN 0.512 nan 8.230 nan 0.000 0.404 152 N N -0.155 118.628 118.700 0.138 0.000 2.571 152 N HA 0.387 5.126 4.740 -0.001 0.000 0.195 152 N C -0.549 175.033 175.510 0.120 0.000 1.040 152 N CA 0.680 53.805 53.050 0.124 0.000 0.890 152 N CB 0.350 38.913 38.487 0.128 0.000 1.233 152 N HN 0.577 nan 8.380 nan 0.000 0.435 153 L N 0.817 122.124 121.223 0.139 0.000 2.408 153 L HA 0.587 4.926 4.340 -0.001 0.000 0.268 153 L C -1.801 175.164 176.870 0.158 0.000 0.986 153 L CA -0.920 53.997 54.840 0.129 0.000 0.820 153 L CB 1.895 44.026 42.059 0.119 0.000 1.303 153 L HN -0.047 nan 8.230 nan 0.000 0.411 154 L N 5.685 126.986 121.223 0.129 0.000 2.349 154 L HA 0.725 5.064 4.340 -0.001 0.000 0.278 154 L C -1.292 175.661 176.870 0.137 0.000 0.996 154 L CA -0.339 54.590 54.840 0.148 0.000 0.825 154 L CB 1.937 44.059 42.059 0.105 0.000 1.243 154 L HN 0.402 nan 8.230 nan 0.000 0.412 155 V N 6.298 126.318 119.914 0.177 0.000 2.439 155 V HA 0.516 4.636 4.120 -0.001 0.000 0.282 155 V C 0.107 176.345 176.094 0.240 0.000 1.039 155 V CA -0.451 61.976 62.300 0.211 0.000 0.913 155 V CB 1.433 33.404 31.823 0.246 0.000 0.983 155 V HN 0.659 nan 8.190 nan 0.000 0.460 156 L N 2.873 124.241 121.223 0.243 0.000 2.333 156 L HA 0.757 5.096 4.340 -0.001 0.000 0.263 156 L C 0.874 177.898 176.870 0.256 0.000 1.014 156 L CA -0.603 54.364 54.840 0.213 0.000 0.820 156 L CB 2.071 44.202 42.059 0.119 0.000 1.352 156 L HN 0.757 nan 8.230 nan 0.000 0.421 157 G N 0.231 109.086 108.800 0.091 0.000 2.653 157 G HA2 0.470 4.429 3.960 -0.001 0.000 0.265 157 G HA3 0.470 4.429 3.960 -0.001 0.000 0.265 157 G C -0.033 174.881 174.900 0.023 0.000 1.237 157 G CA -0.095 44.909 45.100 -0.160 0.000 0.946 157 G HN 0.806 nan 8.290 nan 0.000 0.522 158 A N -0.825 122.035 122.820 0.067 0.000 2.587 158 A HA 0.476 4.795 4.320 -0.001 0.000 0.233 158 A C 1.214 178.911 177.584 0.189 0.000 1.049 158 A CA 0.811 52.940 52.037 0.152 0.000 0.754 158 A CB -0.329 18.802 19.000 0.219 0.000 0.977 158 A HN 1.363 nan 8.150 nan 0.000 0.509 159 G N 1.180 110.062 108.800 0.136 0.000 2.582 159 G HA2 0.440 4.399 3.960 -0.001 0.000 0.232 159 G HA3 0.440 4.399 3.960 -0.001 0.000 0.232 159 G C -1.539 173.345 174.900 -0.027 0.000 1.458 159 G CA -0.230 44.938 45.100 0.113 0.000 1.062 159 G HN 0.447 nan 8.290 nan 0.000 0.566 160 P HA -0.038 nan 4.420 nan 0.000 0.215 160 P C 0.306 177.357 177.300 -0.415 0.000 1.157 160 P CA 1.101 63.884 63.100 -0.529 0.000 0.868 160 P CB 0.152 31.566 31.700 -0.477 0.000 0.788 161 D N -0.820 119.286 120.400 -0.490 0.000 2.422 161 D HA 0.079 4.719 4.640 -0.001 0.000 0.227 161 D C 1.099 177.151 176.300 -0.414 0.000 1.190 161 D CA -0.065 53.483 54.000 -0.753 0.000 0.905 161 D CB -0.437 40.037 40.800 -0.543 0.000 1.034 161 D HN -0.019 nan 8.370 nan 0.000 0.507 162 I N 2.915 123.226 120.570 -0.432 0.000 2.423 162 I HA -0.249 3.920 4.170 -0.001 0.000 0.254 162 I C 1.425 177.530 176.117 -0.020 0.000 1.151 162 I CA 0.557 61.752 61.300 -0.174 0.000 1.421 162 I CB -0.204 37.705 38.000 -0.151 0.000 1.079 162 I HN 0.400 nan 8.210 nan 0.000 0.431 163 F N 0.974 120.690 119.950 -0.390 0.000 2.502 163 F HA 0.030 4.556 4.527 -0.000 0.000 0.298 163 F C 1.429 177.061 175.800 -0.280 0.000 1.111 163 F CA 0.289 57.973 58.000 -0.527 0.000 1.445 163 F CB -0.816 37.529 39.000 -1.092 0.000 1.081 163 F HN 0.134 nan 8.300 nan 0.000 0.558 164 E N 1.314 121.518 120.200 0.007 0.000 2.115 164 E HA 0.139 4.488 4.350 -0.001 0.000 0.282 164 E C -0.444 176.226 176.600 0.116 0.000 0.987 164 E CA -0.365 56.078 56.400 0.072 0.000 0.797 164 E CB 0.447 30.176 29.700 0.048 0.000 1.086 164 E HN -0.003 nan 8.360 nan 0.000 0.397 165 N N 1.837 120.641 118.700 0.173 0.000 2.492 165 N HA 0.365 5.104 4.740 -0.001 0.000 0.289 165 N C -0.857 174.799 175.510 0.244 0.000 1.133 165 N CA -0.281 52.908 53.050 0.232 0.000 0.961 165 N CB 1.851 40.523 38.487 0.307 0.000 1.186 165 N HN 0.587 nan 8.380 nan 0.000 0.493 166 S N -1.247 114.598 115.700 0.242 0.000 2.661 166 S HA 0.680 5.149 4.470 -0.001 0.000 0.268 166 S C -1.293 173.398 174.600 0.152 0.000 1.162 166 S CA -0.822 57.509 58.200 0.219 0.000 0.817 166 S CB 1.593 64.929 63.200 0.226 0.000 1.141 166 S HN 0.400 nan 8.310 nan 0.000 0.477 167 S N 0.567 116.340 115.700 0.122 0.000 2.626 167 S HA 0.701 5.171 4.470 -0.001 0.000 0.275 167 S C -1.814 172.837 174.600 0.085 0.000 1.175 167 S CA -0.731 57.493 58.200 0.039 0.000 0.982 167 S CB 0.341 63.629 63.200 0.145 0.000 1.093 167 S HN 1.509 nan 8.310 nan 0.000 0.472 168 Y N 2.212 122.565 120.300 0.087 0.000 2.552 168 Y HA 0.801 5.351 4.550 -0.001 0.000 0.337 168 Y C -3.156 172.788 175.900 0.074 0.000 1.094 168 Y CA -2.314 55.816 58.100 0.049 0.000 1.028 168 Y CB 1.159 39.635 38.460 0.027 0.000 1.321 168 Y HN 0.390 nan 8.280 nan 0.000 0.456 169 P HA 0.165 nan 4.420 nan 0.000 0.276 169 P C -0.604 176.867 177.300 0.285 0.000 1.252 169 P CA -0.301 62.922 63.100 0.205 0.000 0.802 169 P CB 2.212 33.992 31.700 0.134 0.000 1.035 170 V N 2.485 122.513 119.914 0.191 0.000 2.546 170 V HA 0.268 4.387 4.120 -0.001 0.000 0.284 170 V C 1.140 177.314 176.094 0.132 0.000 1.050 170 V CA -0.088 62.311 62.300 0.164 0.000 0.981 170 V CB 0.367 32.166 31.823 -0.040 0.000 0.990 170 V HN 0.532 nan 8.190 nan 0.000 0.474 171 R N 2.390 123.018 120.500 0.214 0.000 2.875 171 R HA 0.537 4.877 4.340 -0.001 0.000 0.251 171 R C -0.499 175.892 176.300 0.152 0.000 1.123 171 R CA -1.030 55.153 56.100 0.139 0.000 1.064 171 R CB 1.526 31.894 30.300 0.114 0.000 1.205 171 R HN 0.555 nan 8.270 nan 0.000 0.503 172 K N 2.203 122.691 120.400 0.147 0.000 2.264 172 K HA 0.257 4.577 4.320 -0.001 0.000 0.277 172 K C -0.897 175.788 176.600 0.141 0.000 1.067 172 K CA -0.264 56.125 56.287 0.170 0.000 0.900 172 K CB 0.429 33.103 32.500 0.290 0.000 1.124 172 K HN 0.413 nan 8.250 nan 0.000 0.469 173 L N 6.127 127.426 121.223 0.127 0.000 2.319 173 L HA 0.313 4.653 4.340 -0.001 0.000 0.280 173 L C 0.194 177.085 176.870 0.036 0.000 1.099 173 L CA -0.153 54.740 54.840 0.089 0.000 0.828 173 L CB 0.883 43.008 42.059 0.111 0.000 1.150 173 L HN 0.600 nan 8.230 nan 0.000 0.442 174 M N 0.847 120.452 119.600 0.008 0.000 2.852 174 M HA 0.246 4.726 4.480 -0.001 0.000 0.301 174 M C 0.772 177.060 176.300 -0.019 0.000 1.229 174 M CA -0.681 54.600 55.300 -0.032 0.000 0.832 174 M CB 1.369 33.915 32.600 -0.089 0.000 1.726 174 M HN 0.527 nan 8.290 nan 0.000 0.497 175 D N 0.910 121.293 120.400 -0.029 0.000 2.633 175 D HA -0.228 4.412 4.640 -0.001 0.000 0.206 175 D C 0.834 177.130 176.300 -0.008 0.000 1.055 175 D CA 2.138 56.128 54.000 -0.017 0.000 0.903 175 D CB -0.026 40.762 40.800 -0.020 0.000 1.115 175 D HN 0.444 nan 8.370 nan 0.000 0.479 176 S N -1.544 114.152 115.700 -0.006 0.000 3.266 176 S HA 0.467 4.936 4.470 -0.001 0.000 0.209 176 S C 0.728 175.329 174.600 0.001 0.000 1.409 176 S CA 0.407 58.606 58.200 -0.001 0.000 1.179 176 S CB -0.628 62.572 63.200 0.000 0.000 1.218 176 S HN 0.698 nan 8.310 nan 0.000 0.514 177 G N 1.251 110.051 108.800 0.000 0.000 2.184 177 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.264 177 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.264 177 G C 0.481 175.385 174.900 0.007 0.000 0.975 177 G CA -0.110 44.991 45.100 0.001 0.000 0.642 177 G HN 1.043 nan 8.290 nan 0.000 0.536 178 G N -1.011 107.796 108.800 0.011 0.000 2.483 178 G HA2 0.570 4.530 3.960 -0.001 0.000 0.248 178 G HA3 0.570 4.530 3.960 -0.001 0.000 0.248 178 G C -0.352 174.569 174.900 0.035 0.000 1.248 178 G CA 0.384 45.498 45.100 0.024 0.000 0.838 178 G HN 1.088 nan 8.290 nan 0.000 0.566 179 V N 2.821 122.771 119.914 0.060 0.000 2.488 179 V HA 0.192 4.311 4.120 -0.001 0.000 0.293 179 V C -1.166 175.006 176.094 0.130 0.000 1.027 179 V CA -0.837 61.508 62.300 0.076 0.000 0.862 179 V CB 1.188 33.031 31.823 0.034 0.000 1.008 179 V HN 0.756 nan 8.190 nan 0.000 0.428 180 Y N 3.843 124.164 120.300 0.034 0.000 2.326 180 Y HA 0.584 5.134 4.550 -0.001 0.000 0.337 180 Y C -0.078 175.884 175.900 0.103 0.000 1.023 180 Y CA -0.618 57.534 58.100 0.087 0.000 1.143 180 Y CB 1.258 39.782 38.460 0.107 0.000 1.183 180 Y HN 0.663 nan 8.280 nan 0.000 0.485 181 D N 8.554 128.655 120.400 -0.499 0.000 2.412 181 D HA 0.282 4.922 4.640 -0.001 0.000 0.224 181 D C -2.141 173.799 176.300 -0.601 0.000 1.093 181 D CA -2.410 51.347 54.000 -0.406 0.000 0.850 181 D CB 2.059 42.756 40.800 -0.172 0.000 1.046 181 D HN 0.391 nan 8.370 nan 0.000 0.507 182 P HA -0.023 nan 4.420 nan 0.000 0.222 182 P C 0.960 178.309 177.300 0.082 0.000 1.147 182 P CA 0.571 63.596 63.100 -0.125 0.000 0.790 182 P CB 0.423 32.163 31.700 0.067 0.000 0.780 183 S N -1.218 114.506 115.700 0.039 0.000 2.561 183 S HA 0.032 4.502 4.470 -0.001 0.000 0.225 183 S C 1.333 176.000 174.600 0.111 0.000 0.977 183 S CA 0.486 58.755 58.200 0.114 0.000 0.926 183 S CB -0.912 62.353 63.200 0.108 0.000 0.769 183 S HN 0.361 nan 8.310 nan 0.000 0.533 184 N N 1.434 120.166 118.700 0.054 0.000 2.353 184 N HA -0.003 4.737 4.740 -0.001 0.000 0.185 184 N C -0.460 175.105 175.510 0.092 0.000 1.098 184 N CA 0.431 53.524 53.050 0.072 0.000 0.872 184 N CB 0.371 38.881 38.487 0.037 0.000 0.970 184 N HN 0.370 nan 8.380 nan 0.000 0.467 185 D N -1.158 119.305 120.400 0.106 0.000 2.952 185 D HA 0.203 4.843 4.640 -0.001 0.000 0.373 185 D C 0.963 177.219 176.300 -0.073 0.000 1.360 185 D CA -0.514 53.519 54.000 0.055 0.000 0.788 185 D CB -0.057 40.812 40.800 0.116 0.000 1.192 185 D HN 0.097 nan 8.370 nan 0.000 0.462 186 G N 0.267 109.124 108.800 0.095 0.000 2.435 186 G HA2 -0.477 3.482 3.960 -0.001 0.000 0.245 186 G HA3 -0.477 3.482 3.960 -0.001 0.000 0.245 186 G C 0.912 175.890 174.900 0.130 0.000 1.073 186 G CA 0.461 45.689 45.100 0.212 0.000 0.638 186 G HN 0.313 nan 8.290 nan 0.000 0.521 187 F N 1.717 121.753 119.950 0.142 0.000 2.069 187 F HA 0.319 4.845 4.527 -0.000 0.000 0.298 187 F C 2.293 178.229 175.800 0.226 0.000 1.113 187 F CA 2.478 60.565 58.000 0.145 0.000 1.214 187 F CB -0.911 38.167 39.000 0.130 0.000 0.978 187 F HN 1.366 nan 8.300 nan 0.000 0.474 188 G N -0.548 108.475 108.800 0.372 0.000 2.781 188 G HA2 0.176 4.136 3.960 -0.001 0.000 0.683 188 G HA3 0.176 4.136 3.960 -0.001 0.000 0.683 188 G C -0.465 174.571 174.900 0.227 0.000 1.390 188 G CA -0.470 44.790 45.100 0.266 0.000 0.850 188 G HN 1.010 nan 8.290 nan 0.000 0.557 189 S N -0.999 114.801 115.700 0.168 0.000 2.636 189 S HA 0.672 5.141 4.470 -0.001 0.000 0.268 189 S C -0.230 174.434 174.600 0.107 0.000 1.159 189 S CA -0.771 57.504 58.200 0.126 0.000 0.815 189 S CB 1.109 64.369 63.200 0.100 0.000 1.130 189 S HN 1.549 nan 8.310 nan 0.000 0.471 190 I N 2.971 123.587 120.570 0.076 0.000 2.821 190 I HA 0.081 4.251 4.170 -0.001 0.000 0.294 190 I C 0.637 176.801 176.117 0.078 0.000 1.210 190 I CA 0.566 61.906 61.300 0.066 0.000 1.430 190 I CB -0.716 37.299 38.000 0.025 0.000 1.356 190 I HN 0.698 nan 8.210 nan 0.000 0.563 191 N N 7.290 126.039 118.700 0.082 0.000 2.421 191 N HA 0.318 5.058 4.740 -0.001 0.000 0.285 191 N C -0.907 174.617 175.510 0.023 0.000 1.027 191 N CA -0.579 52.513 53.050 0.070 0.000 0.918 191 N CB 1.628 40.167 38.487 0.086 0.000 1.152 191 N HN 0.303 nan 8.380 nan 0.000 0.485 192 I N 3.673 124.201 120.570 -0.071 0.000 2.312 192 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 192 I C -0.050 175.930 176.117 -0.229 0.000 1.008 192 I CA -0.680 60.516 61.300 -0.173 0.000 1.226 192 I CB 1.114 38.902 38.000 -0.353 0.000 1.371 192 I HN 0.111 nan 8.210 nan 0.000 0.468 193 V N 6.165 126.050 119.914 -0.048 0.000 2.347 193 V HA 0.290 4.409 4.120 -0.001 0.000 0.280 193 V C 0.371 176.528 176.094 0.105 0.000 1.021 193 V CA -0.402 61.914 62.300 0.027 0.000 0.847 193 V CB 1.763 33.642 31.823 0.093 0.000 0.990 193 V HN 0.737 nan 8.190 nan 0.000 0.444 194 T N 6.633 121.253 114.554 0.111 0.000 2.738 194 T HA 0.456 4.805 4.350 -0.001 0.000 0.298 194 T C -0.711 174.184 174.700 0.325 0.000 0.962 194 T CA 0.036 62.251 62.100 0.190 0.000 0.972 194 T CB 0.048 69.002 68.868 0.143 0.000 0.928 194 T HN 0.410 nan 8.240 nan 0.000 0.474 195 F N 2.846 122.922 119.950 0.211 0.000 2.482 195 F HA 0.605 5.132 4.527 -0.001 0.000 0.331 195 F C -0.063 175.925 175.800 0.313 0.000 1.115 195 F CA -0.998 57.148 58.000 0.244 0.000 0.955 195 F CB 1.813 40.959 39.000 0.244 0.000 1.136 195 F HN 0.392 nan 8.300 nan 0.000 0.452 196 S N 7.784 123.289 115.700 -0.325 0.000 2.539 196 S HA 0.386 4.856 4.470 -0.001 0.000 0.235 196 S C -2.089 172.225 174.600 -0.477 0.000 1.326 196 S CA -1.211 56.854 58.200 -0.225 0.000 1.183 196 S CB 0.797 63.979 63.200 -0.029 0.000 1.073 196 S HN 0.554 nan 8.310 nan 0.000 0.480 197 P HA 0.089 nan 4.420 nan 0.000 0.245 197 P C 0.837 178.012 177.300 -0.208 0.000 1.212 197 P CA 0.140 62.976 63.100 -0.440 0.000 0.774 197 P CB 0.361 31.883 31.700 -0.296 0.000 0.999 198 E N -0.235 119.848 120.200 -0.194 0.000 2.153 198 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 198 E C 0.160 176.394 176.600 -0.611 0.000 0.988 198 E CA 1.153 57.325 56.400 -0.381 0.000 0.811 198 E CB -0.246 29.165 29.700 -0.483 0.000 0.746 198 E HN 0.471 nan 8.360 nan 0.000 0.466 199 Y N -1.027 119.204 120.300 -0.115 0.000 2.570 199 Y HA 0.490 5.039 4.550 -0.001 0.000 0.345 199 Y C 0.102 175.955 175.900 -0.078 0.000 1.014 199 Y CA -1.097 56.931 58.100 -0.119 0.000 1.063 199 Y CB 1.834 40.171 38.460 -0.205 0.000 1.272 199 Y HN -0.284 nan 8.280 nan 0.000 0.477 200 E N 0.426 120.688 120.200 0.104 0.000 2.390 200 E HA 0.308 4.657 4.350 -0.001 0.000 0.277 200 E C -1.640 174.956 176.600 -0.006 0.000 0.939 200 E CA -1.001 55.434 56.400 0.059 0.000 0.769 200 E CB 1.048 30.740 29.700 -0.013 0.000 1.251 200 E HN 0.414 nan 8.360 nan 0.000 0.450 201 Y N 0.565 120.734 120.300 -0.218 0.000 2.357 201 Y HA 0.579 5.128 4.550 -0.001 0.000 0.340 201 Y C 0.307 176.069 175.900 -0.230 0.000 1.260 201 Y CA -0.282 57.459 58.100 -0.598 0.000 1.425 201 Y CB 0.473 38.290 38.460 -1.072 0.000 1.326 201 Y HN 0.393 nan 8.280 nan 0.000 0.580 202 T N 1.369 115.889 114.554 -0.056 0.000 2.942 202 T HA 0.794 5.143 4.350 -0.001 0.000 0.289 202 T C -1.022 173.899 174.700 0.368 0.000 1.044 202 T CA -0.723 61.400 62.100 0.038 0.000 1.023 202 T CB 1.612 70.431 68.868 -0.083 0.000 1.123 202 T HN 1.031 nan 8.240 nan 0.000 0.512 203 F N -1.079 118.942 119.950 0.119 0.000 2.693 203 F HA 0.702 5.228 4.527 -0.002 0.000 0.309 203 F C -1.259 174.644 175.800 0.173 0.000 1.129 203 F CA -1.311 56.799 58.000 0.184 0.000 0.948 203 F CB 1.002 40.185 39.000 0.304 0.000 1.315 203 F HN 0.515 nan 8.300 nan 0.000 0.447 204 N N 0.902 119.733 118.700 0.219 0.000 2.483 204 N HA 0.494 5.234 4.740 -0.001 0.000 0.285 204 N C -1.636 174.036 175.510 0.270 0.000 1.210 204 N CA -0.347 52.774 53.050 0.119 0.000 0.931 204 N CB 1.659 40.183 38.487 0.061 0.000 1.220 204 N HN 0.830 nan 8.380 nan 0.000 0.542 215 E N 1.863 122.011 120.200 -0.088 0.000 2.210 215 E HA 0.598 4.947 4.350 -0.001 0.000 0.266 215 E C -1.501 174.872 176.600 -0.378 0.000 0.883 215 E CA -0.419 55.837 56.400 -0.240 0.000 0.761 215 E CB 2.133 31.718 29.700 -0.192 0.000 1.156 215 E HN 0.262 nan 8.360 nan 0.000 0.412 216 S N 3.004 118.358 115.700 -0.577 0.000 2.509 216 S HA 0.684 5.154 4.470 -0.001 0.000 0.297 216 S C -1.207 172.817 174.600 -0.960 0.000 1.118 216 S CA -0.487 57.371 58.200 -0.571 0.000 1.074 216 S CB 0.359 63.358 63.200 -0.334 0.000 1.038 216 S HN 0.355 nan 8.310 nan 0.000 0.498 217 F N 2.516 122.097 119.950 -0.616 0.000 2.593 217 F HA 0.594 5.121 4.527 0.000 0.000 0.320 217 F C 0.051 175.519 175.800 -0.554 0.000 1.060 217 F CA -0.918 56.700 58.000 -0.637 0.000 0.940 217 F CB 1.470 39.956 39.000 -0.856 0.000 1.268 217 F HN 0.448 nan 8.300 nan 0.000 0.475 218 I N 1.735 122.210 120.570 -0.159 0.000 2.460 218 I HA 0.716 4.885 4.170 -0.001 0.000 0.298 218 I C -0.170 175.933 176.117 -0.023 0.000 0.989 218 I CA -0.554 60.651 61.300 -0.158 0.000 1.173 218 I CB 1.218 39.066 38.000 -0.253 0.000 1.338 218 I HN 0.767 nan 8.210 nan 0.000 0.456 219 A N 5.327 128.056 122.820 -0.152 0.000 2.327 219 A HA 0.149 4.469 4.320 -0.001 0.000 0.255 219 A C -0.427 177.224 177.584 0.111 0.000 1.099 219 A CA -0.302 51.652 52.037 -0.138 0.000 0.801 219 A CB 0.244 18.782 19.000 -0.770 0.000 1.062 219 A HN 0.752 nan 8.150 nan 0.000 0.496 220 D N 0.185 120.681 120.400 0.160 0.000 2.317 220 D HA 0.357 4.996 4.640 -0.001 0.000 0.234 220 D C -1.910 174.467 176.300 0.128 0.000 1.112 220 D CA -1.800 52.346 54.000 0.244 0.000 0.840 220 D CB 1.363 42.282 40.800 0.199 0.000 1.078 220 D HN 0.049 nan 8.370 nan 0.000 0.486 221 P HA -0.123 nan 4.420 nan 0.000 0.220 221 P C 0.843 178.223 177.300 0.134 0.000 1.144 221 P CA 1.025 64.201 63.100 0.127 0.000 0.800 221 P CB 0.335 32.054 31.700 0.033 0.000 0.772 222 A N -0.619 122.226 122.820 0.041 0.000 1.897 222 A HA -0.143 4.176 4.320 -0.001 0.000 0.215 222 A C 2.058 179.531 177.584 -0.185 0.000 1.181 222 A CA 1.223 53.204 52.037 -0.094 0.000 0.620 222 A CB -1.280 17.661 19.000 -0.098 0.000 0.821 222 A HN 0.024 nan 8.150 nan 0.000 0.443 223 I N 0.437 120.930 120.570 -0.129 0.000 2.202 223 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 223 I C 2.539 178.672 176.117 0.026 0.000 1.091 223 I CA 1.675 62.910 61.300 -0.109 0.000 1.368 223 I CB -1.601 36.373 38.000 -0.043 0.000 1.058 223 I HN 0.219 nan 8.210 nan 0.000 0.410 224 S N 1.224 116.992 115.700 0.112 0.000 2.383 224 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 224 S C 1.969 176.687 174.600 0.198 0.000 1.030 224 S CA 1.169 59.498 58.200 0.215 0.000 1.002 224 S CB -0.519 62.849 63.200 0.280 0.000 0.829 224 S HN 0.365 nan 8.310 nan 0.000 0.467 225 L N 2.080 123.323 121.223 0.034 0.000 2.027 225 L HA 0.071 4.411 4.340 -0.001 0.000 0.206 225 L C 2.359 179.067 176.870 -0.270 0.000 1.074 225 L CA 1.902 56.550 54.840 -0.319 0.000 0.745 225 L CB -1.230 40.373 42.059 -0.761 0.000 0.898 225 L HN 0.222 nan 8.230 nan 0.000 0.433 226 A N -1.274 121.399 122.820 -0.244 0.000 1.940 226 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 226 A C 2.281 179.782 177.584 -0.139 0.000 1.176 226 A CA 1.893 53.786 52.037 -0.240 0.000 0.631 226 A CB -1.155 17.702 19.000 -0.239 0.000 0.814 226 A HN 0.755 nan 8.150 nan 0.000 0.446 227 H N -0.167 118.842 119.070 -0.102 0.000 2.319 227 H HA -0.131 4.424 4.556 -0.001 0.000 0.299 227 H C 1.965 177.247 175.328 -0.077 0.000 1.092 227 H CA 2.073 58.089 56.048 -0.054 0.000 1.302 227 H CB 0.110 29.928 29.762 0.094 0.000 1.373 227 H HN 0.403 nan 8.280 nan 0.000 0.497 228 E N 0.444 120.728 120.200 0.141 0.000 2.106 228 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 228 E C 2.592 179.192 176.600 0.000 0.000 0.984 228 E CA 0.753 57.254 56.400 0.168 0.000 0.806 228 E CB -0.301 29.516 29.700 0.196 0.000 0.750 228 E HN 0.555 nan 8.360 nan 0.000 0.458 229 L N 0.466 121.617 121.223 -0.120 0.000 2.083 229 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 229 L C 2.491 179.219 176.870 -0.236 0.000 1.083 229 L CA 0.803 55.546 54.840 -0.162 0.000 0.752 229 L CB -0.431 41.487 42.059 -0.235 0.000 0.899 229 L HN 0.094 nan 8.230 nan 0.000 0.433 230 I N -1.068 119.289 120.570 -0.354 0.000 2.226 230 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 230 I C 2.662 178.387 176.117 -0.652 0.000 1.100 230 I CA 1.081 62.064 61.300 -0.529 0.000 1.374 230 I CB -0.543 37.133 38.000 -0.540 0.000 1.057 230 I HN 0.323 nan 8.210 nan 0.000 0.413 231 H N 0.738 119.602 119.070 -0.344 0.000 2.353 231 H HA -0.091 4.465 4.556 -0.000 0.000 0.300 231 H C 2.373 177.672 175.328 -0.049 0.000 1.090 231 H CA 1.600 57.561 56.048 -0.146 0.000 1.327 231 H CB -0.394 29.373 29.762 0.009 0.000 1.383 231 H HN 0.362 nan 8.280 nan 0.000 0.508 232 A N 1.177 124.043 122.820 0.077 0.000 1.883 232 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 232 A C 2.579 180.217 177.584 0.091 0.000 1.186 232 A CA 1.591 53.678 52.037 0.083 0.000 0.624 232 A CB -0.945 18.084 19.000 0.048 0.000 0.822 232 A HN 0.311 nan 8.150 nan 0.000 0.444 233 L N -0.394 120.829 121.223 -0.001 0.000 2.042 233 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 233 L C 2.318 179.335 176.870 0.245 0.000 1.076 233 L CA 2.557 57.445 54.840 0.080 0.000 0.749 233 L CB -0.807 41.202 42.059 -0.083 0.000 0.893 233 L HN 0.611 nan 8.230 nan 0.000 0.432 234 H N -1.587 117.557 119.070 0.124 0.000 2.321 234 H HA -0.099 4.456 4.556 -0.001 0.000 0.300 234 H C 2.082 177.541 175.328 0.219 0.000 1.087 234 H CA 0.646 56.778 56.048 0.141 0.000 1.319 234 H CB -0.337 29.518 29.762 0.156 0.000 1.379 234 H HN 0.530 nan 8.280 nan 0.000 0.501 235 G N 0.879 109.875 108.800 0.326 0.000 2.421 235 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 235 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 235 G C 1.633 176.681 174.900 0.248 0.000 1.171 235 G CA 0.666 45.917 45.100 0.253 0.000 0.775 235 G HN 0.222 nan 8.290 nan 0.000 0.543 236 L N -1.192 120.176 121.223 0.242 0.000 2.187 236 L HA -0.059 4.280 4.340 -0.001 0.000 0.213 236 L C 2.176 179.133 176.870 0.145 0.000 1.100 236 L CA 0.736 55.693 54.840 0.195 0.000 0.765 236 L CB -0.236 41.933 42.059 0.184 0.000 0.904 236 L HN 0.202 nan 8.230 nan 0.000 0.437 237 Y N -0.141 120.302 120.300 0.237 0.000 2.461 237 Y HA 0.212 4.763 4.550 0.000 0.000 0.277 237 Y C 1.664 177.802 175.900 0.396 0.000 1.182 237 Y CA 0.220 58.497 58.100 0.294 0.000 1.276 237 Y CB 0.093 38.705 38.460 0.254 0.000 1.087 237 Y HN 0.205 nan 8.280 nan 0.000 0.519 238 G N 0.664 109.693 108.800 0.383 0.000 2.249 238 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 238 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 238 G C 0.715 175.794 174.900 0.298 0.000 1.036 238 G CA 0.428 45.722 45.100 0.323 0.000 0.824 238 G HN 0.571 nan 8.290 nan 0.000 0.504 239 A N -0.679 122.319 122.820 0.297 0.000 2.545 239 A HA 0.512 4.832 4.320 -0.001 0.000 0.277 239 A C 1.717 179.427 177.584 0.210 0.000 1.301 239 A CA 0.320 52.495 52.037 0.230 0.000 0.935 239 A CB 0.061 19.180 19.000 0.198 0.000 1.093 239 A HN 0.443 nan 8.150 nan 0.000 0.519 240 R N -0.540 120.084 120.500 0.207 0.000 2.359 240 R HA 0.094 4.433 4.340 -0.001 0.000 0.231 240 R C 1.968 178.377 176.300 0.182 0.000 0.913 240 R CA 0.484 56.711 56.100 0.211 0.000 1.075 240 R CB 0.163 30.586 30.300 0.205 0.000 1.087 240 R HN 0.476 nan 8.270 nan 0.000 0.515 241 G N 0.986 109.875 108.800 0.148 0.000 2.514 241 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.217 241 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.217 241 G C 1.270 176.246 174.900 0.128 0.000 1.198 241 G CA 1.061 46.234 45.100 0.122 0.000 0.780 241 G HN 0.146 nan 8.290 nan 0.000 0.565 242 V N 1.199 121.186 119.914 0.120 0.000 2.685 242 V HA -0.049 4.071 4.120 -0.001 0.000 0.244 242 V C 3.191 179.349 176.094 0.106 0.000 1.054 242 V CA 2.036 64.398 62.300 0.102 0.000 1.076 242 V CB -0.332 31.540 31.823 0.082 0.000 0.725 242 V HN 0.644 nan 8.190 nan 0.000 0.467 243 T N -1.473 113.153 114.554 0.120 0.000 2.759 243 T HA -0.319 4.030 4.350 -0.001 0.000 0.269 243 T C 1.874 176.641 174.700 0.113 0.000 1.042 243 T CA 2.109 64.271 62.100 0.104 0.000 1.140 243 T CB -0.602 68.337 68.868 0.119 0.000 0.864 243 T HN 0.456 nan 8.240 nan 0.000 0.455 244 Y N 2.124 122.461 120.300 0.062 0.000 2.220 244 Y HA 0.127 4.677 4.550 -0.001 0.000 0.291 244 Y C 2.507 178.424 175.900 0.029 0.000 1.129 244 Y CA 1.217 59.343 58.100 0.043 0.000 1.161 244 Y CB -0.083 38.407 38.460 0.051 0.000 0.997 244 Y HN 0.120 nan 8.280 nan 0.000 0.522 245 K N 0.121 120.619 120.400 0.163 0.000 2.057 245 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 245 K C 0.350 176.958 176.600 0.013 0.000 1.049 245 K CA 0.946 57.288 56.287 0.092 0.000 0.931 245 K CB -0.175 32.390 32.500 0.109 0.000 0.714 245 K HN 0.208 nan 8.250 nan 0.000 0.440 246 E N 1.796 122.004 120.200 0.014 0.000 2.316 246 E HA 0.034 4.384 4.350 -0.001 0.000 0.275 246 E C 0.075 176.665 176.600 -0.017 0.000 1.029 246 E CA 0.268 56.673 56.400 0.008 0.000 0.871 246 E CB 1.367 31.084 29.700 0.028 0.000 1.022 246 E HN 0.241 nan 8.360 nan 0.000 0.418 247 T N -0.317 114.233 114.554 -0.006 0.000 2.896 247 T HA 0.774 5.123 4.350 -0.001 0.000 0.297 247 T C -0.066 174.663 174.700 0.049 0.000 1.108 247 T CA -0.832 61.266 62.100 -0.004 0.000 1.004 247 T CB 1.036 69.871 68.868 -0.055 0.000 1.159 247 T HN 0.310 nan 8.240 nan 0.000 0.499 248 I N 1.112 121.747 120.570 0.109 0.000 2.534 248 I HA 0.360 4.530 4.170 -0.001 0.000 0.288 248 I C -0.450 175.735 176.117 0.114 0.000 1.077 248 I CA -1.135 60.233 61.300 0.114 0.000 1.051 248 I CB 2.546 40.626 38.000 0.134 0.000 1.234 248 I HN 0.586 nan 8.210 nan 0.000 0.425 249 K N 5.322 125.759 120.400 0.062 0.000 2.379 249 K HA 0.428 4.748 4.320 -0.001 0.000 0.284 249 K C -0.684 175.974 176.600 0.097 0.000 1.044 249 K CA -0.201 56.117 56.287 0.052 0.000 0.974 249 K CB 0.879 33.400 32.500 0.035 0.000 0.962 249 K HN 0.439 nan 8.250 nan 0.000 0.474 250 V N -0.248 119.746 119.914 0.133 0.000 2.841 250 V HA 0.411 4.530 4.120 -0.001 0.000 0.310 250 V C -0.595 175.687 176.094 0.312 0.000 1.090 250 V CA -1.401 61.028 62.300 0.214 0.000 0.930 250 V CB 1.653 33.670 31.823 0.322 0.000 1.014 250 V HN 0.587 nan 8.190 nan 0.000 0.425 251 K N 2.564 123.108 120.400 0.239 0.000 2.237 251 K HA 0.343 4.662 4.320 -0.001 0.000 0.270 251 K C 0.163 176.851 176.600 0.146 0.000 1.015 251 K CA -0.409 55.998 56.287 0.201 0.000 0.949 251 K CB 0.773 33.323 32.500 0.084 0.000 0.976 251 K HN 0.961 nan 8.250 nan 0.000 0.472 252 Q N 1.138 120.838 119.800 -0.167 0.000 2.311 252 Q HA 0.117 4.457 4.340 -0.001 0.000 0.272 252 Q C 0.561 176.353 176.000 -0.346 0.000 1.012 252 Q CA 0.047 55.398 55.803 -0.753 0.000 0.891 252 Q CB 1.153 29.322 28.738 -0.948 0.000 1.201 252 Q HN 0.699 nan 8.270 nan 0.000 0.391 253 A N 5.151 127.789 122.820 -0.303 0.000 1.892 253 A HA -0.066 4.254 4.320 -0.001 0.000 0.218 253 A C -0.963 176.540 177.584 -0.134 0.000 1.188 253 A CA 1.050 52.999 52.037 -0.146 0.000 0.631 253 A CB -1.556 17.380 19.000 -0.107 0.000 0.822 253 A HN 0.876 nan 8.150 nan 0.000 0.447 254 P HA 0.411 nan 4.420 nan 0.000 0.260 254 P C 0.168 177.397 177.300 -0.118 0.000 1.651 254 P CA 0.383 63.409 63.100 -0.124 0.000 1.139 254 P CB 0.447 32.067 31.700 -0.133 0.000 1.756 255 L N 0.947 122.123 121.223 -0.079 0.000 1.877 255 L HA -0.216 4.124 4.340 -0.001 0.000 0.496 255 L C 0.508 177.349 176.870 -0.049 0.000 0.730 255 L CA 0.168 54.973 54.840 -0.059 0.000 3.024 255 L CB -1.564 40.456 42.059 -0.065 0.000 0.825 255 L HN 0.161 nan 8.230 nan 0.000 0.716 256 M N 0.465 120.024 119.600 -0.068 0.000 2.360 256 M HA -0.159 4.320 4.480 -0.001 0.000 0.202 256 M C 0.771 177.061 176.300 -0.017 0.000 0.390 256 M CA 1.492 56.771 55.300 -0.035 0.000 0.470 256 M CB -1.902 30.691 32.600 -0.011 0.000 1.637 256 M HN 0.661 nan 8.290 nan 0.000 0.885 257 I N -2.762 117.790 120.570 -0.030 0.000 3.883 257 I HA 0.464 4.634 4.170 -0.001 0.000 0.305 257 I C 0.930 177.049 176.117 0.003 0.000 1.247 257 I CA 1.037 62.331 61.300 -0.011 0.000 1.350 257 I CB -0.449 37.541 38.000 -0.018 0.000 1.194 257 I HN 0.213 nan 8.210 nan 0.000 0.441 258 A N 1.793 124.609 122.820 -0.007 0.000 2.295 258 A HA 0.653 4.972 4.320 -0.001 0.000 0.318 258 A C -0.136 177.519 177.584 0.118 0.000 1.134 258 A CA -0.344 51.714 52.037 0.035 0.000 0.827 258 A CB 0.974 19.979 19.000 0.008 0.000 1.136 258 A HN 0.428 nan 8.150 nan 0.000 0.493 259 E N -0.123 120.171 120.200 0.156 0.000 2.320 259 E HA 0.643 4.993 4.350 -0.001 0.000 0.264 259 E C -1.130 175.578 176.600 0.179 0.000 0.923 259 E CA -0.809 55.710 56.400 0.199 0.000 0.796 259 E CB 2.290 32.051 29.700 0.101 0.000 1.262 259 E HN 0.567 nan 8.360 nan 0.000 0.428 260 K N 1.817 122.248 120.400 0.050 0.000 2.594 260 K HA 0.192 4.511 4.320 -0.001 0.000 0.262 260 K C -2.993 173.472 176.600 -0.224 0.000 0.954 260 K CA -1.252 54.945 56.287 -0.151 0.000 0.917 260 K CB 1.687 33.965 32.500 -0.370 0.000 1.343 260 K HN 0.164 nan 8.250 nan 0.000 0.428 261 P HA 0.163 nan 4.420 nan 0.000 0.271 261 P C -0.567 176.609 177.300 -0.205 0.000 1.216 261 P CA -0.309 62.721 63.100 -0.117 0.000 0.771 261 P CB 0.557 32.212 31.700 -0.076 0.000 0.864 262 I N 3.476 123.939 120.570 -0.178 0.000 2.474 262 I HA 0.349 4.518 4.170 -0.001 0.000 0.294 262 I C 1.104 177.043 176.117 -0.296 0.000 1.005 262 I CA -1.089 60.012 61.300 -0.331 0.000 1.113 262 I CB 1.696 39.382 38.000 -0.524 0.000 1.289 262 I HN 0.297 nan 8.210 nan 0.000 0.436 263 R N 4.344 124.620 120.500 -0.373 0.000 2.590 263 R HA 0.186 4.525 4.340 -0.001 0.000 0.274 263 R C 1.096 177.253 176.300 -0.237 0.000 1.061 263 R CA -0.621 55.297 56.100 -0.303 0.000 1.081 263 R CB 1.020 31.055 30.300 -0.442 0.000 0.984 263 R HN 0.482 nan 8.270 nan 0.000 0.448 264 L N 2.317 123.530 121.223 -0.017 0.000 2.127 264 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 264 L C 2.247 179.151 176.870 0.057 0.000 1.089 264 L CA 1.691 56.611 54.840 0.134 0.000 0.757 264 L CB -0.795 41.319 42.059 0.091 0.000 0.899 264 L HN 0.708 nan 8.230 nan 0.000 0.434 265 E N 0.516 120.727 120.200 0.019 0.000 2.130 265 E HA -0.238 4.112 4.350 -0.001 0.000 0.196 265 E C 1.971 178.650 176.600 0.132 0.000 0.998 265 E CA 1.462 57.940 56.400 0.131 0.000 0.806 265 E CB 0.084 29.898 29.700 0.190 0.000 0.738 265 E HN 0.340 nan 8.360 nan 0.000 0.459 266 E N -0.572 119.556 120.200 -0.120 0.000 2.072 266 E HA -0.120 4.229 4.350 -0.001 0.000 0.190 266 E C 2.038 178.434 176.600 -0.340 0.000 0.982 266 E CA 0.780 56.968 56.400 -0.353 0.000 0.803 266 E CB -0.482 28.650 29.700 -0.947 0.000 0.755 266 E HN 0.355 nan 8.360 nan 0.000 0.453 267 F N 0.987 120.841 119.950 -0.159 0.000 2.171 267 F HA -0.098 4.429 4.527 -0.000 0.000 0.300 267 F C 2.411 178.246 175.800 0.058 0.000 1.090 267 F CA 0.726 58.711 58.000 -0.024 0.000 1.293 267 F CB -0.733 38.256 39.000 -0.018 0.000 1.013 267 F HN -0.041 nan 8.300 nan 0.000 0.486 268 L N -1.095 120.257 121.223 0.215 0.000 2.217 268 L HA -0.156 4.184 4.340 -0.001 0.000 0.211 268 L C 2.190 179.200 176.870 0.234 0.000 1.107 268 L CA 1.297 56.229 54.840 0.153 0.000 0.783 268 L CB -0.784 41.285 42.059 0.017 0.000 0.919 268 L HN 0.116 nan 8.230 nan 0.000 0.442 269 T N -1.084 113.594 114.554 0.207 0.000 2.937 269 T HA -0.090 4.260 4.350 -0.001 0.000 0.260 269 T C 1.500 176.265 174.700 0.108 0.000 1.051 269 T CA 0.682 62.814 62.100 0.054 0.000 1.141 269 T CB -0.128 68.537 68.868 -0.337 0.000 0.879 269 T HN 0.170 nan 8.240 nan 0.000 0.459 270 F N 1.825 121.850 119.950 0.126 0.000 2.187 270 F HA 0.304 4.831 4.527 0.000 0.000 0.295 270 F C 1.594 177.509 175.800 0.191 0.000 1.091 270 F CA 0.981 59.138 58.000 0.263 0.000 1.308 270 F CB -0.647 38.550 39.000 0.328 0.000 1.030 270 F HN 0.349 nan 8.300 nan 0.000 0.487 271 G N -0.023 108.869 108.800 0.154 0.000 2.525 271 G HA2 0.213 4.172 3.960 -0.001 0.000 0.248 271 G HA3 0.213 4.172 3.960 -0.001 0.000 0.248 271 G C 0.731 175.630 174.900 -0.002 0.000 1.238 271 G CA 0.105 45.222 45.100 0.028 0.000 0.926 271 G HN 1.625 nan 8.290 nan 0.000 0.574 272 G N -1.380 107.382 108.800 -0.063 0.000 2.601 272 G HA2 0.044 4.004 3.960 -0.001 0.000 0.252 272 G HA3 0.044 4.004 3.960 -0.001 0.000 0.252 272 G C 1.244 176.174 174.900 0.050 0.000 1.294 272 G CA 1.953 47.037 45.100 -0.027 0.000 0.912 272 G HN 2.347 nan 8.290 nan 0.000 0.574 273 Q N -0.920 118.927 119.800 0.077 0.000 2.181 273 Q HA -0.122 4.217 4.340 -0.001 0.000 0.205 273 Q C 1.672 177.712 176.000 0.067 0.000 0.980 273 Q CA 2.194 58.037 55.803 0.067 0.000 0.862 273 Q CB -0.263 28.520 28.738 0.075 0.000 0.905 273 Q HN 0.594 nan 8.270 nan 0.000 0.429 274 D N 1.278 121.762 120.400 0.140 0.000 2.265 274 D HA -0.111 4.528 4.640 -0.001 0.000 0.208 274 D C 1.839 178.113 176.300 -0.044 0.000 0.977 274 D CA 0.794 54.842 54.000 0.080 0.000 0.871 274 D CB -0.097 40.897 40.800 0.323 0.000 0.925 274 D HN 0.362 nan 8.370 nan 0.000 0.485 275 L N 0.530 121.765 121.223 0.021 0.000 2.447 275 L HA -0.168 4.172 4.340 -0.001 0.000 0.225 275 L C 1.715 178.547 176.870 -0.064 0.000 1.148 275 L CA 0.440 55.270 54.840 -0.016 0.000 0.808 275 L CB -0.346 41.716 42.059 0.006 0.000 0.928 275 L HN -0.050 nan 8.230 nan 0.000 0.448 276 N N 0.296 118.956 118.700 -0.067 0.000 2.309 276 N HA -0.146 4.594 4.740 -0.001 0.000 0.182 276 N C 1.677 177.121 175.510 -0.110 0.000 1.018 276 N CA 0.910 53.918 53.050 -0.070 0.000 0.876 276 N CB -0.091 38.367 38.487 -0.048 0.000 0.972 276 N HN 0.380 nan 8.380 nan 0.000 0.434 277 I N -1.311 119.143 120.570 -0.193 0.000 3.428 277 I HA 0.121 4.291 4.170 -0.001 0.000 0.286 277 I C -0.094 175.913 176.117 -0.184 0.000 1.287 277 I CA 0.487 61.654 61.300 -0.222 0.000 1.396 277 I CB -0.785 36.993 38.000 -0.371 0.000 1.062 277 I HN -0.101 nan 8.210 nan 0.000 0.471 278 I N 4.301 124.777 120.570 -0.157 0.000 2.322 278 I HA 0.079 4.248 4.170 -0.001 0.000 0.292 278 I C 1.006 177.084 176.117 -0.064 0.000 1.060 278 I CA -0.263 60.978 61.300 -0.097 0.000 1.309 278 I CB 0.863 38.815 38.000 -0.080 0.000 1.415 278 I HN 0.207 nan 8.210 nan 0.000 0.492 279 T N 1.366 115.890 114.554 -0.050 0.000 2.788 279 T HA 0.187 4.537 4.350 -0.001 0.000 0.280 279 T C 1.225 175.908 174.700 -0.028 0.000 0.984 279 T CA -0.652 61.426 62.100 -0.037 0.000 0.972 279 T CB 1.465 70.314 68.868 -0.031 0.000 1.039 279 T HN 0.499 nan 8.240 nan 0.000 0.530 280 S N 0.794 116.478 115.700 -0.027 0.000 2.348 280 S HA -0.067 4.402 4.470 -0.001 0.000 0.221 280 S C 2.550 177.136 174.600 -0.024 0.000 1.033 280 S CA 1.132 59.315 58.200 -0.028 0.000 1.010 280 S CB -1.138 62.043 63.200 -0.033 0.000 0.891 280 S HN 0.901 nan 8.310 nan 0.000 0.442 281 A N 1.468 124.276 122.820 -0.019 0.000 1.892 281 A HA -0.187 4.133 4.320 -0.001 0.000 0.218 281 A C 2.148 179.731 177.584 -0.002 0.000 1.188 281 A CA 2.130 54.160 52.037 -0.012 0.000 0.631 281 A CB -0.716 18.279 19.000 -0.009 0.000 0.822 281 A HN 0.430 nan 8.150 nan 0.000 0.447 282 M N -0.635 118.963 119.600 -0.003 0.000 2.149 282 M HA -0.109 4.370 4.480 -0.001 0.000 0.261 282 M C 1.865 178.174 176.300 0.016 0.000 1.064 282 M CA 2.042 57.346 55.300 0.005 0.000 1.102 282 M CB -0.447 32.151 32.600 -0.005 0.000 1.369 282 M HN 0.345 nan 8.290 nan 0.000 0.408 283 K N -0.364 120.043 120.400 0.010 0.000 2.097 283 K HA -0.113 4.207 4.320 -0.001 0.000 0.205 283 K C 1.768 178.399 176.600 0.052 0.000 1.050 283 K CA 1.287 57.597 56.287 0.039 0.000 0.938 283 K CB 0.012 32.523 32.500 0.020 0.000 0.718 283 K HN 0.298 nan 8.250 nan 0.000 0.442 284 E N 0.355 120.562 120.200 0.011 0.000 2.106 284 E HA -0.182 4.168 4.350 -0.001 0.000 0.192 284 E C 1.769 178.408 176.600 0.064 0.000 0.984 284 E CA 0.970 57.375 56.400 0.008 0.000 0.806 284 E CB -0.052 29.635 29.700 -0.021 0.000 0.750 284 E HN 0.292 nan 8.360 nan 0.000 0.458 285 K N 0.777 121.208 120.400 0.052 0.000 2.057 285 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 285 K C 2.224 178.873 176.600 0.082 0.000 1.050 285 K CA 0.861 57.181 56.287 0.056 0.000 0.935 285 K CB -0.071 32.454 32.500 0.041 0.000 0.715 285 K HN 0.022 nan 8.250 nan 0.000 0.439 286 I N -0.030 120.603 120.570 0.105 0.000 2.202 286 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 286 I C 2.268 178.504 176.117 0.200 0.000 1.091 286 I CA 1.179 62.569 61.300 0.150 0.000 1.368 286 I CB -0.412 37.677 38.000 0.148 0.000 1.058 286 I HN 0.219 nan 8.210 nan 0.000 0.410 287 Y N 2.444 122.753 120.300 0.015 0.000 2.097 287 Y HA -0.306 4.243 4.550 -0.000 0.000 0.282 287 Y C 2.535 178.417 175.900 -0.030 0.000 1.152 287 Y CA 1.909 59.904 58.100 -0.174 0.000 1.136 287 Y CB -0.274 37.931 38.460 -0.425 0.000 0.975 287 Y HN 0.171 nan 8.280 nan 0.000 0.498 288 N N 0.637 119.441 118.700 0.174 0.000 2.104 288 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 288 N C 1.385 176.867 175.510 -0.046 0.000 1.024 288 N CA 1.843 54.927 53.050 0.057 0.000 0.853 288 N CB -0.828 37.704 38.487 0.076 0.000 1.008 288 N HN 0.610 nan 8.380 nan 0.000 0.424 289 N N 0.529 119.225 118.700 -0.006 0.000 2.244 289 N HA -0.117 4.623 4.740 -0.001 0.000 0.183 289 N C 1.668 177.143 175.510 -0.057 0.000 1.016 289 N CA 0.395 53.434 53.050 -0.017 0.000 0.866 289 N CB -0.036 38.465 38.487 0.024 0.000 0.980 289 N HN 0.070 nan 8.380 nan 0.000 0.430 290 L N 1.023 122.209 121.223 -0.062 0.000 2.131 290 L HA 0.017 4.357 4.340 -0.001 0.000 0.206 290 L C 1.960 178.642 176.870 -0.314 0.000 1.087 290 L CA 0.965 55.722 54.840 -0.139 0.000 0.767 290 L CB -0.425 41.600 42.059 -0.057 0.000 0.917 290 L HN 0.096 nan 8.230 nan 0.000 0.441 291 L N -0.122 120.850 121.223 -0.419 0.000 2.046 291 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 291 L C 2.473 179.081 176.870 -0.436 0.000 1.077 291 L CA 2.040 56.346 54.840 -0.890 0.000 0.747 291 L CB -1.087 40.354 42.059 -1.030 0.000 0.896 291 L HN 0.252 nan 8.230 nan 0.000 0.432 292 A N -0.375 122.289 122.820 -0.261 0.000 1.902 292 A HA -0.255 4.065 4.320 -0.001 0.000 0.217 292 A C 2.111 179.616 177.584 -0.132 0.000 1.181 292 A CA 2.089 54.030 52.037 -0.160 0.000 0.623 292 A CB -1.015 17.924 19.000 -0.103 0.000 0.818 292 A HN 0.688 nan 8.150 nan 0.000 0.443 293 N N -1.546 117.085 118.700 -0.115 0.000 2.120 293 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 293 N C 1.558 177.043 175.510 -0.042 0.000 1.024 293 N CA 1.571 54.566 53.050 -0.091 0.000 0.852 293 N CB -0.282 38.183 38.487 -0.037 0.000 1.003 293 N HN 0.525 nan 8.380 nan 0.000 0.424 294 Y N 1.583 121.750 120.300 -0.221 0.000 2.314 294 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 294 Y C 2.048 177.801 175.900 -0.245 0.000 1.129 294 Y CA 0.468 58.429 58.100 -0.232 0.000 1.201 294 Y CB -0.449 38.013 38.460 0.003 0.000 0.999 294 Y HN 0.145 nan 8.280 nan 0.000 0.541 295 E N -0.267 119.893 120.200 -0.067 0.000 2.106 295 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 295 E C 2.030 178.567 176.600 -0.106 0.000 0.984 295 E CA 1.059 57.407 56.400 -0.086 0.000 0.806 295 E CB -0.021 29.616 29.700 -0.104 0.000 0.750 295 E HN 0.096 nan 8.360 nan 0.000 0.458 296 K N 1.175 121.489 120.400 -0.144 0.000 2.097 296 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 296 K C 1.751 178.209 176.600 -0.236 0.000 1.050 296 K CA 0.902 57.090 56.287 -0.164 0.000 0.938 296 K CB -0.112 32.280 32.500 -0.181 0.000 0.718 296 K HN 0.078 nan 8.250 nan 0.000 0.442 297 I N -0.040 120.300 120.570 -0.382 0.000 2.439 297 I HA -0.198 3.972 4.170 -0.001 0.000 0.251 297 I C 2.107 178.034 176.117 -0.316 0.000 1.139 297 I CA 0.891 61.862 61.300 -0.549 0.000 1.438 297 I CB -0.268 37.106 38.000 -1.042 0.000 1.085 297 I HN 0.173 nan 8.210 nan 0.000 0.427 298 A N 0.685 123.396 122.820 -0.181 0.000 1.877 298 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 298 A C 2.384 180.004 177.584 0.059 0.000 1.186 298 A CA 2.509 54.540 52.037 -0.010 0.000 0.620 298 A CB -1.144 17.887 19.000 0.051 0.000 0.822 298 A HN 0.372 nan 8.150 nan 0.000 0.443 299 T N -0.603 113.953 114.554 0.004 0.000 2.720 299 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 299 T C 2.042 176.760 174.700 0.030 0.000 1.037 299 T CA 1.778 63.891 62.100 0.021 0.000 1.144 299 T CB -0.243 68.615 68.868 -0.016 0.000 0.864 299 T HN 0.583 nan 8.240 nan 0.000 0.444 300 R N 0.643 121.131 120.500 -0.021 0.000 2.070 300 R HA -0.014 4.326 4.340 -0.001 0.000 0.233 300 R C 2.311 178.652 176.300 0.069 0.000 1.137 300 R CA 1.203 57.298 56.100 -0.008 0.000 0.945 300 R CB -0.828 29.413 30.300 -0.099 0.000 0.845 300 R HN 0.274 nan 8.270 nan 0.000 0.430 301 L N 0.706 121.983 121.223 0.089 0.000 2.187 301 L HA -0.130 4.209 4.340 -0.001 0.000 0.213 301 L C 1.888 178.939 176.870 0.301 0.000 1.100 301 L CA 1.778 56.737 54.840 0.197 0.000 0.765 301 L CB -0.367 41.727 42.059 0.060 0.000 0.904 301 L HN 0.224 nan 8.230 nan 0.000 0.437 302 S N -0.519 115.379 115.700 0.330 0.000 2.368 302 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 302 S C 1.846 176.537 174.600 0.151 0.000 1.030 302 S CA 1.019 59.393 58.200 0.289 0.000 0.999 302 S CB -0.327 62.975 63.200 0.169 0.000 0.844 302 S HN 0.421 nan 8.310 nan 0.000 0.459 303 R N 1.300 121.855 120.500 0.093 0.000 2.339 303 R HA 0.139 4.479 4.340 -0.001 0.000 0.199 303 R C 0.070 176.367 176.300 -0.004 0.000 1.018 303 R CA 0.040 56.161 56.100 0.036 0.000 1.036 303 R CB -0.904 29.406 30.300 0.017 0.000 0.899 303 R HN 0.278 nan 8.270 nan 0.000 0.473 304 V N 3.757 123.659 119.914 -0.021 0.000 2.529 304 V HA -0.051 4.069 4.120 -0.001 0.000 0.292 304 V C 0.765 176.789 176.094 -0.117 0.000 1.028 304 V CA 0.312 62.508 62.300 -0.174 0.000 1.074 304 V CB 0.634 32.207 31.823 -0.416 0.000 0.958 304 V HN 0.473 nan 8.190 nan 0.000 0.481 305 N N 1.347 119.972 118.700 -0.126 0.000 2.162 305 N HA 0.135 4.874 4.740 -0.001 0.000 0.232 305 N C -0.475 175.010 175.510 -0.042 0.000 1.361 305 N CA -0.059 52.960 53.050 -0.051 0.000 0.786 305 N CB 0.838 39.316 38.487 -0.016 0.000 1.290 305 N HN 0.477 nan 8.380 nan 0.000 0.505 306 S N -0.705 114.943 115.700 -0.087 0.000 2.541 306 S HA 0.911 5.380 4.470 -0.001 0.000 0.271 306 S C -1.891 172.689 174.600 -0.034 0.000 1.133 306 S CA -0.001 58.177 58.200 -0.037 0.000 0.876 306 S CB 1.302 64.483 63.200 -0.031 0.000 1.105 306 S HN 0.795 nan 8.310 nan 0.000 0.470 307 A N 3.337 126.175 122.820 0.030 0.000 2.567 307 A HA 0.765 5.085 4.320 -0.001 0.000 0.291 307 A C -3.265 174.358 177.584 0.066 0.000 1.048 307 A CA -1.031 51.030 52.037 0.039 0.000 0.661 307 A CB 0.119 19.209 19.000 0.150 0.000 1.288 307 A HN 0.592 nan 8.150 nan 0.000 0.424 308 P HA 0.211 nan 4.420 nan 0.000 0.268 308 P C -1.701 175.717 177.300 0.198 0.000 1.208 308 P CA -0.827 62.351 63.100 0.130 0.000 0.777 308 P CB 0.370 32.175 31.700 0.177 0.000 0.875 309 P HA -0.209 nan 4.420 nan 0.000 0.216 309 P C 0.470 177.832 177.300 0.102 0.000 1.150 309 P CA 1.688 64.850 63.100 0.102 0.000 0.843 309 P CB 0.073 31.810 31.700 0.062 0.000 0.787 310 E N -1.766 118.485 120.200 0.085 0.000 2.505 310 E HA -0.011 4.339 4.350 -0.001 0.000 0.197 310 E C -0.172 176.344 176.600 -0.141 0.000 1.111 310 E CA 0.336 56.715 56.400 -0.035 0.000 0.887 310 E CB -0.810 28.825 29.700 -0.109 0.000 0.913 310 E HN 0.462 nan 8.360 nan 0.000 0.517 311 Y N 0.202 120.528 120.300 0.043 0.000 2.364 311 Y HA 0.225 4.774 4.550 -0.001 0.000 0.340 311 Y C 0.078 176.070 175.900 0.153 0.000 0.975 311 Y CA -1.211 56.935 58.100 0.077 0.000 1.089 311 Y CB 1.337 39.793 38.460 -0.005 0.000 1.192 311 Y HN -0.162 nan 8.280 nan 0.000 0.454 312 D N 4.694 125.308 120.400 0.358 0.000 2.456 312 D HA 0.179 4.819 4.640 -0.001 0.000 0.219 312 D C 1.016 177.566 176.300 0.417 0.000 1.126 312 D CA 0.160 54.333 54.000 0.290 0.000 0.890 312 D CB 0.636 41.543 40.800 0.178 0.000 1.025 312 D HN 0.679 nan 8.370 nan 0.000 0.511 313 I N 3.121 123.928 120.570 0.396 0.000 2.151 313 I HA -0.362 3.808 4.170 -0.001 0.000 0.243 313 I C 1.781 178.175 176.117 0.463 0.000 1.080 313 I CA 0.924 62.523 61.300 0.499 0.000 1.339 313 I CB -0.198 37.997 38.000 0.324 0.000 1.039 313 I HN 0.331 nan 8.210 nan 0.000 0.409 314 N N 0.733 119.613 118.700 0.300 0.000 2.149 314 N HA -0.187 4.552 4.740 -0.001 0.000 0.188 314 N C 1.708 177.353 175.510 0.224 0.000 1.019 314 N CA 1.204 54.402 53.050 0.248 0.000 0.857 314 N CB -0.208 38.380 38.487 0.168 0.000 0.997 314 N HN 0.396 nan 8.380 nan 0.000 0.426 315 E N -0.595 119.709 120.200 0.173 0.000 2.023 315 E HA -0.203 4.147 4.350 -0.001 0.000 0.196 315 E C 1.594 178.172 176.600 -0.037 0.000 1.003 315 E CA 1.265 57.679 56.400 0.022 0.000 0.809 315 E CB -0.242 29.406 29.700 -0.087 0.000 0.755 315 E HN 0.488 nan 8.360 nan 0.000 0.449 316 Y N 0.959 121.311 120.300 0.087 0.000 2.242 316 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 316 Y C 2.281 178.295 175.900 0.191 0.000 1.137 316 Y CA 1.107 59.164 58.100 -0.071 0.000 1.181 316 Y CB -0.003 38.238 38.460 -0.365 0.000 0.989 316 Y HN -0.066 nan 8.280 nan 0.000 0.527 317 K N -0.050 120.701 120.400 0.584 0.000 2.057 317 K HA -0.186 4.133 4.320 -0.001 0.000 0.207 317 K C 1.466 178.265 176.600 0.331 0.000 1.049 317 K CA 1.706 58.334 56.287 0.568 0.000 0.931 317 K CB -0.216 32.589 32.500 0.509 0.000 0.714 317 K HN 0.258 nan 8.250 nan 0.000 0.440 318 D N -0.107 120.444 120.400 0.252 0.000 2.178 318 D HA -0.166 4.473 4.640 -0.001 0.000 0.201 318 D C 1.705 178.069 176.300 0.106 0.000 0.980 318 D CA 1.003 55.106 54.000 0.171 0.000 0.842 318 D CB -0.225 40.638 40.800 0.104 0.000 0.948 318 D HN 0.181 nan 8.370 nan 0.000 0.472 319 Y N 0.201 120.448 120.300 -0.088 0.000 2.133 319 Y HA -0.188 4.362 4.550 -0.001 0.000 0.287 319 Y C 1.929 177.792 175.900 -0.061 0.000 1.134 319 Y CA 1.378 59.346 58.100 -0.220 0.000 1.133 319 Y CB -0.366 37.729 38.460 -0.607 0.000 0.987 319 Y HN -0.151 nan 8.280 nan 0.000 0.502 320 F N 0.205 120.410 119.950 0.425 0.000 2.407 320 F HA -0.130 4.396 4.527 -0.001 0.000 0.299 320 F C 2.566 178.498 175.800 0.219 0.000 1.097 320 F CA 1.337 59.562 58.000 0.374 0.000 1.422 320 F CB -0.929 38.394 39.000 0.539 0.000 1.067 320 F HN 0.171 nan 8.300 nan 0.000 0.539 321 Q N -0.511 119.431 119.800 0.238 0.000 2.084 321 Q HA -0.259 4.081 4.340 -0.001 0.000 0.202 321 Q C 2.236 178.325 176.000 0.148 0.000 0.978 321 Q CA 2.074 57.937 55.803 0.100 0.000 0.844 321 Q CB -0.482 28.331 28.738 0.125 0.000 0.898 321 Q HN 0.566 nan 8.270 nan 0.000 0.426 322 W N 1.588 122.871 121.300 -0.029 0.000 2.378 322 W HA -0.170 4.489 4.660 -0.001 0.000 0.313 322 W C 2.235 178.709 176.519 -0.074 0.000 1.197 322 W CA 1.948 59.234 57.345 -0.099 0.000 1.304 322 W CB -0.323 28.961 29.460 -0.294 0.000 1.148 322 W HN 0.020 nan 8.180 nan 0.000 0.494 323 K N -0.575 119.647 120.400 -0.298 0.000 2.044 323 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 323 K C 1.651 177.873 176.600 -0.630 0.000 1.049 323 K CA 2.131 58.011 56.287 -0.679 0.000 0.927 323 K CB -0.901 31.383 32.500 -0.361 0.000 0.713 323 K HN 0.339 nan 8.250 nan 0.000 0.443 324 Y N -0.001 120.196 120.300 -0.173 0.000 2.462 324 Y HA 0.190 4.739 4.550 -0.001 0.000 0.293 324 Y C 0.999 176.885 175.900 -0.023 0.000 1.195 324 Y CA 0.105 58.047 58.100 -0.263 0.000 1.276 324 Y CB 0.524 38.742 38.460 -0.403 0.000 1.082 324 Y HN 0.356 nan 8.280 nan 0.000 0.514 325 G N 1.451 110.258 108.800 0.011 0.000 2.338 325 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.296 325 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.296 325 G C -0.305 174.687 174.900 0.154 0.000 1.040 325 G CA -0.017 45.127 45.100 0.073 0.000 1.004 325 G HN 0.333 nan 8.290 nan 0.000 0.509 326 L N -0.388 120.926 121.223 0.152 0.000 2.344 326 L HA 0.573 4.913 4.340 -0.001 0.000 0.272 326 L C -0.049 176.957 176.870 0.227 0.000 1.035 326 L CA -1.115 53.843 54.840 0.197 0.000 0.807 326 L CB 1.166 43.349 42.059 0.206 0.000 1.237 326 L HN -0.003 nan 8.230 nan 0.000 0.442 327 D N 1.439 121.975 120.400 0.227 0.000 2.163 327 D HA 0.204 4.844 4.640 -0.001 0.000 0.248 327 D C -0.504 175.933 176.300 0.228 0.000 1.035 327 D CA -0.341 53.775 54.000 0.194 0.000 0.872 327 D CB 2.372 43.247 40.800 0.124 0.000 1.183 327 D HN 0.309 nan 8.370 nan 0.000 0.445 328 K N 2.759 123.263 120.400 0.173 0.000 2.264 328 K HA 0.167 4.487 4.320 -0.001 0.000 0.277 328 K C -0.116 176.461 176.600 -0.040 0.000 1.067 328 K CA -0.621 55.666 56.287 -0.001 0.000 0.900 328 K CB 0.440 32.961 32.500 0.035 0.000 1.124 328 K HN 0.287 nan 8.250 nan 0.000 0.469 329 N N 2.190 120.838 118.700 -0.086 0.000 2.354 329 N HA -0.001 4.738 4.740 -0.001 0.000 0.246 329 N C 1.072 176.548 175.510 -0.058 0.000 1.285 329 N CA 0.247 53.268 53.050 -0.048 0.000 0.925 329 N CB 0.760 39.222 38.487 -0.042 0.000 1.174 329 N HN 0.657 nan 8.380 nan 0.000 0.478 330 A N 0.738 123.540 122.820 -0.030 0.000 1.917 330 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 330 A C 1.159 178.721 177.584 -0.037 0.000 1.182 330 A CA 2.135 54.157 52.037 -0.024 0.000 0.633 330 A CB -0.644 18.349 19.000 -0.012 0.000 0.819 330 A HN 0.805 nan 8.150 nan 0.000 0.448 331 D N -1.594 118.779 120.400 -0.045 0.000 2.332 331 D HA 0.285 4.924 4.640 -0.001 0.000 0.244 331 D C 1.084 177.338 176.300 -0.077 0.000 1.136 331 D CA 0.748 54.719 54.000 -0.047 0.000 0.884 331 D CB -1.017 39.762 40.800 -0.036 0.000 0.906 331 D HN 0.839 nan 8.370 nan 0.000 0.520 332 G N -0.768 107.962 108.800 -0.117 0.000 2.155 332 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.257 332 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.257 332 G C 0.288 174.980 174.900 -0.346 0.000 0.983 332 G CA 0.485 45.472 45.100 -0.189 0.000 0.676 332 G HN 0.673 nan 8.290 nan 0.000 0.528 333 S N -0.889 114.635 115.700 -0.294 0.000 2.654 333 S HA 0.792 5.261 4.470 -0.001 0.000 0.283 333 S C -0.187 174.183 174.600 -0.383 0.000 1.180 333 S CA -0.654 57.383 58.200 -0.271 0.000 1.021 333 S CB 0.750 63.895 63.200 -0.091 0.000 1.018 333 S HN 0.326 nan 8.310 nan 0.000 0.532 334 Y N 1.032 121.369 120.300 0.060 0.000 2.387 334 Y HA 0.539 5.088 4.550 -0.001 0.000 0.336 334 Y C 0.759 176.687 175.900 0.047 0.000 1.067 334 Y CA -0.631 57.511 58.100 0.069 0.000 1.114 334 Y CB 2.040 40.559 38.460 0.099 0.000 1.208 334 Y HN 0.704 nan 8.280 nan 0.000 0.458 335 T N -1.079 113.596 114.554 0.202 0.000 2.916 335 T HA 0.545 4.894 4.350 -0.001 0.000 0.298 335 T C -0.697 174.078 174.700 0.125 0.000 1.031 335 T CA -1.090 61.081 62.100 0.118 0.000 0.993 335 T CB 0.735 69.645 68.868 0.072 0.000 1.045 335 T HN 0.697 nan 8.240 nan 0.000 0.454 336 V N 1.469 121.434 119.914 0.086 0.000 2.655 336 V HA 0.397 4.516 4.120 -0.001 0.000 0.300 336 V C 0.421 176.573 176.094 0.097 0.000 1.044 336 V CA -0.679 61.679 62.300 0.097 0.000 1.095 336 V CB 0.546 32.385 31.823 0.027 0.000 0.952 336 V HN 1.016 nan 8.190 nan 0.000 0.485 337 N N 3.696 122.479 118.700 0.138 0.000 2.422 337 N HA 0.166 4.906 4.740 -0.001 0.000 0.266 337 N C 0.820 176.430 175.510 0.166 0.000 1.007 337 N CA -0.474 52.653 53.050 0.128 0.000 0.941 337 N CB 1.636 40.198 38.487 0.126 0.000 1.115 337 N HN 0.821 nan 8.380 nan 0.000 0.492 338 E N 3.539 123.822 120.200 0.140 0.000 2.153 338 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 338 E C 0.803 177.539 176.600 0.226 0.000 0.988 338 E CA 1.431 57.945 56.400 0.190 0.000 0.811 338 E CB -0.088 29.694 29.700 0.136 0.000 0.746 338 E HN 0.669 nan 8.360 nan 0.000 0.466 339 N N 1.076 119.871 118.700 0.158 0.000 2.106 339 N HA -0.093 4.647 4.740 -0.001 0.000 0.188 339 N C 1.692 177.281 175.510 0.133 0.000 1.029 339 N CA 1.061 54.189 53.050 0.131 0.000 0.848 339 N CB -0.146 38.397 38.487 0.093 0.000 1.007 339 N HN 0.107 nan 8.380 nan 0.000 0.423 340 K N -0.124 120.358 120.400 0.137 0.000 2.057 340 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 340 K C 1.728 178.411 176.600 0.137 0.000 1.049 340 K CA 0.976 57.330 56.287 0.111 0.000 0.931 340 K CB -0.285 32.278 32.500 0.105 0.000 0.714 340 K HN 0.120 nan 8.250 nan 0.000 0.440 341 F N 2.445 122.447 119.950 0.086 0.000 2.102 341 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 341 F C 1.613 177.481 175.800 0.112 0.000 1.105 341 F CA 1.600 59.659 58.000 0.099 0.000 1.239 341 F CB -0.399 38.637 39.000 0.058 0.000 0.991 341 F HN 0.066 nan 8.300 nan 0.000 0.474 342 N N -0.307 118.489 118.700 0.160 0.000 2.205 342 N HA -0.194 4.545 4.740 -0.001 0.000 0.186 342 N C 1.449 176.990 175.510 0.052 0.000 1.015 342 N CA 1.128 54.266 53.050 0.147 0.000 0.862 342 N CB -0.065 38.544 38.487 0.203 0.000 0.986 342 N HN 0.309 nan 8.380 nan 0.000 0.429 343 E N 0.497 120.705 120.200 0.013 0.000 2.216 343 E HA -0.026 4.324 4.350 -0.001 0.000 0.192 343 E C 1.948 178.488 176.600 -0.100 0.000 0.988 343 E CA 0.338 56.725 56.400 -0.022 0.000 0.834 343 E CB 0.087 29.787 29.700 -0.001 0.000 0.772 343 E HN 0.400 nan 8.360 nan 0.000 0.479 344 I N 0.245 120.719 120.570 -0.160 0.000 2.193 344 I HA -0.238 3.931 4.170 -0.001 0.000 0.240 344 I C 2.356 178.291 176.117 -0.303 0.000 1.084 344 I CA 0.942 62.097 61.300 -0.243 0.000 1.365 344 I CB -1.319 36.580 38.000 -0.167 0.000 1.064 344 I HN 0.080 nan 8.210 nan 0.000 0.410 345 Y N 2.249 122.252 120.300 -0.495 0.000 2.114 345 Y HA -0.345 4.204 4.550 -0.001 0.000 0.282 345 Y C 2.821 178.633 175.900 -0.147 0.000 1.165 345 Y CA 2.587 60.465 58.100 -0.370 0.000 1.148 345 Y CB -0.301 37.934 38.460 -0.375 0.000 0.972 345 Y HN 0.109 nan 8.280 nan 0.000 0.504 346 K N 0.521 120.892 120.400 -0.049 0.000 2.026 346 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 346 K C 2.384 178.858 176.600 -0.210 0.000 1.048 346 K CA 1.927 58.165 56.287 -0.081 0.000 0.929 346 K CB -0.346 32.145 32.500 -0.015 0.000 0.713 346 K HN 0.286 nan 8.250 nan 0.000 0.439 347 K N 0.789 121.050 120.400 -0.231 0.000 2.032 347 K HA -0.171 4.148 4.320 -0.001 0.000 0.209 347 K C 2.128 178.535 176.600 -0.322 0.000 1.048 347 K CA 1.779 57.900 56.287 -0.277 0.000 0.927 347 K CB -0.219 32.161 32.500 -0.199 0.000 0.712 347 K HN 0.211 nan 8.250 nan 0.000 0.441 348 L N -0.171 120.802 121.223 -0.416 0.000 2.081 348 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 348 L C 1.569 178.105 176.870 -0.557 0.000 1.080 348 L CA 1.342 55.870 54.840 -0.520 0.000 0.754 348 L CB -0.332 41.205 42.059 -0.869 0.000 0.893 348 L HN 0.263 nan 8.230 nan 0.000 0.433 349 Y N -1.542 118.651 120.300 -0.178 0.000 2.507 349 Y HA 0.066 4.615 4.550 -0.001 0.000 0.254 349 Y C 2.407 178.221 175.900 -0.143 0.000 1.171 349 Y CA 0.084 58.108 58.100 -0.127 0.000 1.238 349 Y CB -0.306 37.981 38.460 -0.288 0.000 1.148 349 Y HN 0.138 nan 8.280 nan 0.000 0.525 350 S N -1.081 114.486 115.700 -0.221 0.000 2.522 350 S HA 0.028 4.498 4.470 -0.001 0.000 0.227 350 S C 0.073 174.452 174.600 -0.367 0.000 0.986 350 S CA 0.067 58.062 58.200 -0.341 0.000 0.929 350 S CB -0.642 62.231 63.200 -0.544 0.000 0.769 350 S HN 0.102 nan 8.310 nan 0.000 0.529 351 F N 3.319 123.254 119.950 -0.026 0.000 2.391 351 F HA 0.567 5.094 4.527 0.000 0.000 0.359 351 F C 0.760 176.539 175.800 -0.036 0.000 1.122 351 F CA -0.594 57.379 58.000 -0.045 0.000 1.120 351 F CB 1.252 40.194 39.000 -0.096 0.000 1.142 351 F HN 0.097 nan 8.300 nan 0.000 0.483 352 T N -1.424 113.203 114.554 0.122 0.000 2.903 352 T HA 0.296 4.646 4.350 -0.001 0.000 0.299 352 T C 0.617 175.326 174.700 0.015 0.000 1.093 352 T CA -0.807 61.321 62.100 0.047 0.000 1.002 352 T CB 1.946 70.819 68.868 0.008 0.000 1.127 352 T HN 0.653 nan 8.240 nan 0.000 0.488 353 E N 0.668 120.877 120.200 0.016 0.000 2.077 353 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 353 E C 1.476 178.011 176.600 -0.108 0.000 0.989 353 E CA 0.951 57.376 56.400 0.043 0.000 0.800 353 E CB -0.035 29.850 29.700 0.308 0.000 0.746 353 E HN 0.654 nan 8.360 nan 0.000 0.452 354 I N 1.602 121.979 120.570 -0.321 0.000 2.179 354 I HA -0.234 3.935 4.170 -0.001 0.000 0.242 354 I C 2.172 178.223 176.117 -0.110 0.000 1.088 354 I CA 1.727 62.845 61.300 -0.303 0.000 1.357 354 I CB -1.078 36.667 38.000 -0.426 0.000 1.051 354 I HN 0.266 nan 8.210 nan 0.000 0.409 355 D N 0.733 121.091 120.400 -0.069 0.000 2.097 355 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 355 D C 2.385 178.718 176.300 0.056 0.000 0.989 355 D CA 1.042 55.037 54.000 -0.007 0.000 0.827 355 D CB 0.029 40.828 40.800 -0.002 0.000 0.966 355 D HN 0.219 nan 8.370 nan 0.000 0.456 356 L N 0.076 121.351 121.223 0.087 0.000 2.083 356 L HA -0.108 4.232 4.340 -0.001 0.000 0.209 356 L C 2.591 179.599 176.870 0.229 0.000 1.083 356 L CA 1.020 55.977 54.840 0.196 0.000 0.752 356 L CB -0.529 41.604 42.059 0.123 0.000 0.899 356 L HN 0.094 nan 8.230 nan 0.000 0.433 357 A N 0.612 123.487 122.820 0.091 0.000 1.883 357 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 357 A C 2.013 179.666 177.584 0.115 0.000 1.186 357 A CA 2.322 54.410 52.037 0.084 0.000 0.624 357 A CB -0.904 18.109 19.000 0.022 0.000 0.822 357 A HN 0.538 nan 8.150 nan 0.000 0.444 358 N N -0.323 118.419 118.700 0.070 0.000 2.043 358 N HA -0.174 4.565 4.740 -0.001 0.000 0.193 358 N C 1.707 177.257 175.510 0.066 0.000 1.037 358 N CA 1.570 54.649 53.050 0.050 0.000 0.851 358 N CB -0.198 38.301 38.487 0.020 0.000 1.027 358 N HN 0.466 nan 8.380 nan 0.000 0.422 359 K N 0.131 120.586 120.400 0.091 0.000 2.209 359 K HA -0.090 4.230 4.320 -0.001 0.000 0.204 359 K C 0.928 177.522 176.600 -0.010 0.000 1.048 359 K CA 0.914 57.224 56.287 0.038 0.000 0.940 359 K CB -0.117 32.408 32.500 0.042 0.000 0.729 359 K HN 0.231 nan 8.250 nan 0.000 0.451 360 F N 1.134 121.078 119.950 -0.010 0.000 2.765 360 F HA 0.114 4.641 4.527 -0.001 0.000 0.302 360 F C 0.031 175.822 175.800 -0.015 0.000 1.111 360 F CA -0.022 57.968 58.000 -0.016 0.000 1.359 360 F CB 0.071 39.063 39.000 -0.013 0.000 1.097 360 F HN -0.141 nan 8.300 nan 0.000 0.577 361 K N 0.451 120.923 120.400 0.121 0.000 3.148 361 K HA -0.163 4.157 4.320 -0.001 0.000 0.267 361 K C -0.894 175.761 176.600 0.091 0.000 0.996 361 K CA -0.018 56.312 56.287 0.071 0.000 0.737 361 K CB -1.761 30.759 32.500 0.032 0.000 1.308 361 K HN 0.027 nan 8.250 nan 0.000 0.470 362 V N 1.180 121.162 119.914 0.114 0.000 2.417 362 V HA 0.182 4.302 4.120 -0.001 0.000 0.291 362 V C 0.231 176.369 176.094 0.074 0.000 1.024 362 V CA -0.813 61.552 62.300 0.107 0.000 0.861 362 V CB 1.708 33.600 31.823 0.115 0.000 0.985 362 V HN 0.156 nan 8.190 nan 0.000 0.436 363 K N 3.550 123.989 120.400 0.065 0.000 2.368 363 K HA 0.406 4.725 4.320 -0.001 0.000 0.282 363 K C -0.669 176.026 176.600 0.158 0.000 1.035 363 K CA 0.256 56.569 56.287 0.043 0.000 0.973 363 K CB 0.547 32.960 32.500 -0.144 0.000 0.957 363 K HN 0.804 nan 8.250 nan 0.000 0.474 364 C N 5.407 124.739 119.300 0.053 0.000 2.888 364 C HA 0.593 5.053 4.460 -0.001 0.000 0.308 364 C C -0.749 174.001 174.990 -0.401 0.000 1.213 364 C CA -1.050 57.855 59.018 -0.187 0.000 1.461 364 C CB 0.905 28.623 27.740 -0.035 0.000 1.934 364 C HN 1.113 nan 8.230 nan 0.000 0.474 365 R N 3.599 123.607 120.500 -0.820 0.000 2.811 365 R HA 0.114 4.453 4.340 -0.001 0.000 0.265 365 R C 0.362 176.718 176.300 0.093 0.000 1.026 365 R CA 0.373 56.231 56.100 -0.403 0.000 1.142 365 R CB 0.371 30.506 30.300 -0.276 0.000 1.027 365 R HN 0.768 nan 8.270 nan 0.000 0.465 366 N N -0.284 118.503 118.700 0.145 0.000 2.171 366 N HA -0.070 4.670 4.740 -0.001 0.000 0.184 366 N C -0.141 175.586 175.510 0.362 0.000 1.021 366 N CA 1.738 54.914 53.050 0.209 0.000 0.854 366 N CB 0.139 38.713 38.487 0.144 0.000 0.994 366 N HN 0.816 nan 8.380 nan 0.000 0.426 367 T N -3.514 111.198 114.554 0.263 0.000 2.924 367 T HA 0.230 4.580 4.350 -0.001 0.000 0.291 367 T C 0.621 175.202 174.700 -0.199 0.000 1.045 367 T CA -0.799 61.444 62.100 0.238 0.000 1.015 367 T CB 1.430 70.387 68.868 0.149 0.000 1.103 367 T HN 0.096 nan 8.240 nan 0.000 0.496 368 Y N 1.596 121.596 120.300 -0.501 0.000 2.114 368 Y HA 0.161 4.710 4.550 -0.001 0.000 0.284 368 Y C 0.681 176.356 175.900 -0.375 0.000 1.143 368 Y CA 0.697 58.266 58.100 -0.885 0.000 1.135 368 Y CB -0.118 38.053 38.460 -0.480 0.000 0.980 368 Y HN 0.630 nan 8.280 nan 0.000 0.499 369 F N 3.022 122.743 119.950 -0.381 0.000 2.439 369 F HA 0.429 4.955 4.527 -0.001 0.000 0.356 369 F C -0.784 174.780 175.800 -0.394 0.000 1.161 369 F CA -1.316 56.423 58.000 -0.434 0.000 1.151 369 F CB -0.762 38.165 39.000 -0.121 0.000 1.222 369 F HN -0.073 nan 8.300 nan 0.000 0.558 370 I N 4.229 124.367 120.570 -0.720 0.000 2.994 370 I HA 0.245 4.415 4.170 -0.001 0.000 0.306 370 I C -1.061 174.496 176.117 -0.934 0.000 1.195 370 I CA -1.466 59.400 61.300 -0.722 0.000 1.001 370 I CB 2.516 40.238 38.000 -0.463 0.000 1.244 370 I HN 0.223 nan 8.210 nan 0.000 0.437 371 K N 4.944 124.953 120.400 -0.650 0.000 2.234 371 K HA 0.442 4.761 4.320 -0.001 0.000 0.277 371 K C -1.752 174.639 176.600 -0.349 0.000 1.038 371 K CA 0.014 55.990 56.287 -0.517 0.000 0.888 371 K CB 0.239 32.556 32.500 -0.304 0.000 1.091 371 K HN 0.475 nan 8.250 nan 0.000 0.467 372 Y N 0.743 120.915 120.300 -0.213 0.000 2.462 372 Y HA 0.726 5.276 4.550 -0.001 0.000 0.346 372 Y C 0.569 176.263 175.900 -0.344 0.000 0.976 372 Y CA -1.962 55.987 58.100 -0.251 0.000 1.044 372 Y CB 1.603 39.879 38.460 -0.307 0.000 1.230 372 Y HN 0.611 nan 8.280 nan 0.000 0.455 373 G N 1.433 110.189 108.800 -0.072 0.000 2.588 373 G HA2 0.554 4.514 3.960 -0.001 0.000 0.281 373 G HA3 0.554 4.514 3.960 -0.001 0.000 0.281 373 G C -1.658 172.980 174.900 -0.436 0.000 1.236 373 G CA -0.560 44.478 45.100 -0.104 0.000 0.969 373 G HN 0.532 nan 8.290 nan 0.000 0.504 374 F N -1.638 118.227 119.950 -0.143 0.000 2.593 374 F HA 0.697 5.224 4.527 -0.000 0.000 0.320 374 F C -0.253 175.416 175.800 -0.218 0.000 1.060 374 F CA -0.757 57.040 58.000 -0.338 0.000 0.940 374 F CB 2.550 40.956 39.000 -0.990 0.000 1.268 374 F HN 0.365 nan 8.300 nan 0.000 0.475 375 L N 2.093 123.329 121.223 0.021 0.000 2.482 375 L HA 0.496 4.835 4.340 -0.001 0.000 0.263 375 L C -1.007 175.905 176.870 0.069 0.000 0.957 375 L CA -0.805 54.052 54.840 0.028 0.000 0.836 375 L CB 1.705 43.729 42.059 -0.059 0.000 1.324 375 L HN 0.480 nan 8.230 nan 0.000 0.406 376 K N 3.041 123.482 120.400 0.070 0.000 2.436 376 K HA 0.304 4.623 4.320 -0.001 0.000 0.282 376 K C -1.010 175.480 176.600 -0.184 0.000 1.044 376 K CA -0.009 56.159 56.287 -0.198 0.000 1.028 376 K CB 0.369 32.751 32.500 -0.197 0.000 0.919 376 K HN 0.416 nan 8.250 nan 0.000 0.474 377 V N 8.703 128.486 119.914 -0.218 0.000 2.529 377 V HA 0.115 4.234 4.120 -0.001 0.000 0.292 377 V C -1.529 174.523 176.094 -0.071 0.000 1.028 377 V CA -1.179 61.062 62.300 -0.097 0.000 1.074 377 V CB 0.190 31.978 31.823 -0.059 0.000 0.958 377 V HN 0.914 nan 8.190 nan 0.000 0.481 378 P HA -0.012 nan 4.420 nan 0.000 0.271 378 P C -0.068 177.261 177.300 0.048 0.000 1.244 378 P CA -0.533 62.577 63.100 0.017 0.000 0.793 378 P CB 0.366 32.090 31.700 0.039 0.000 0.984 379 N N 0.849 119.570 118.700 0.035 0.000 2.348 379 N HA -0.077 4.662 4.740 -0.001 0.000 0.286 379 N C 1.131 176.666 175.510 0.041 0.000 1.371 379 N CA 0.383 53.449 53.050 0.028 0.000 0.966 379 N CB -0.654 37.852 38.487 0.032 0.000 1.356 379 N HN 0.316 nan 8.380 nan 0.000 0.490 380 L N 3.048 124.254 121.223 -0.029 0.000 2.275 380 L HA -0.112 4.227 4.340 -0.001 0.000 0.215 380 L C 1.679 178.553 176.870 0.007 0.000 1.119 380 L CA 0.715 55.487 54.840 -0.113 0.000 0.790 380 L CB -0.086 41.789 42.059 -0.307 0.000 0.919 380 L HN 0.544 nan 8.230 nan 0.000 0.443 381 L N -0.820 120.415 121.223 0.021 0.000 2.599 381 L HA 0.049 4.388 4.340 -0.001 0.000 0.230 381 L C 0.375 177.277 176.870 0.053 0.000 1.141 381 L CA 0.007 54.871 54.840 0.040 0.000 0.877 381 L CB -0.274 41.802 42.059 0.029 0.000 1.009 381 L HN 0.124 nan 8.230 nan 0.000 0.447 382 D N 0.235 120.675 120.400 0.066 0.000 2.373 382 D HA 0.037 4.676 4.640 -0.001 0.000 0.227 382 D C 0.512 176.861 176.300 0.081 0.000 1.091 382 D CA -0.233 53.806 54.000 0.065 0.000 0.840 382 D CB 1.306 42.144 40.800 0.064 0.000 1.060 382 D HN -0.060 nan 8.370 nan 0.000 0.502 383 D N 2.202 122.637 120.400 0.059 0.000 2.351 383 D HA -0.111 4.529 4.640 -0.001 0.000 0.216 383 D C 0.639 176.967 176.300 0.047 0.000 0.968 383 D CA 0.673 54.702 54.000 0.048 0.000 0.899 383 D CB 0.398 41.214 40.800 0.026 0.000 0.907 383 D HN 0.527 nan 8.370 nan 0.000 0.514 384 D N -0.535 119.899 120.400 0.056 0.000 2.347 384 D HA 0.012 4.652 4.640 -0.001 0.000 0.213 384 D C 1.600 177.951 176.300 0.085 0.000 0.985 384 D CA 0.226 54.259 54.000 0.055 0.000 0.879 384 D CB 0.684 41.511 40.800 0.046 0.000 0.919 384 D HN 0.276 nan 8.370 nan 0.000 0.526 385 I N -1.491 119.152 120.570 0.122 0.000 3.971 385 I HA 0.073 4.242 4.170 -0.001 0.000 0.303 385 I C -0.307 175.986 176.117 0.294 0.000 1.233 385 I CA 0.077 61.501 61.300 0.206 0.000 1.346 385 I CB 0.658 38.788 38.000 0.216 0.000 1.273 385 I HN -0.180 nan 8.210 nan 0.000 0.448 386 Y N 0.933 121.246 120.300 0.021 0.000 2.401 386 Y HA 0.504 5.053 4.550 -0.000 0.000 0.330 386 Y C -0.421 175.426 175.900 -0.089 0.000 1.071 386 Y CA -1.019 57.006 58.100 -0.124 0.000 1.049 386 Y CB 1.321 39.599 38.460 -0.304 0.000 1.239 386 Y HN 0.025 nan 8.280 nan 0.000 0.437 387 T N 1.019 115.360 114.554 -0.354 0.000 2.932 387 T HA 0.413 4.763 4.350 -0.001 0.000 0.289 387 T C 0.624 175.137 174.700 -0.311 0.000 1.039 387 T CA -0.611 61.364 62.100 -0.210 0.000 1.024 387 T CB 1.487 70.273 68.868 -0.137 0.000 1.090 387 T HN 0.409 nan 8.240 nan 0.000 0.496 388 V N 1.689 121.531 119.914 -0.119 0.000 2.287 388 V HA -0.175 3.944 4.120 -0.001 0.000 0.248 388 V C 3.055 179.100 176.094 -0.082 0.000 1.053 388 V CA 2.660 64.921 62.300 -0.066 0.000 1.027 388 V CB -1.025 30.792 31.823 -0.010 0.000 0.646 388 V HN 1.104 nan 8.190 nan 0.000 0.447 389 S N -0.546 115.102 115.700 -0.085 0.000 2.436 389 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 389 S C 1.485 176.034 174.600 -0.084 0.000 1.014 389 S CA 1.267 59.426 58.200 -0.069 0.000 0.950 389 S CB -0.139 63.023 63.200 -0.062 0.000 0.784 389 S HN 0.773 nan 8.310 nan 0.000 0.504 390 E N 0.261 120.370 120.200 -0.150 0.000 2.606 390 E HA 0.362 4.712 4.350 -0.001 0.000 0.224 390 E C 1.205 177.651 176.600 -0.257 0.000 0.930 390 E CA 0.037 56.353 56.400 -0.140 0.000 1.125 390 E CB 0.911 30.554 29.700 -0.095 0.000 1.123 390 E HN 0.527 nan 8.360 nan 0.000 0.522 391 G N 1.851 110.287 108.800 -0.608 0.000 2.556 391 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.283 391 G HA3 -0.374 3.586 3.960 -0.001 0.000 0.283 391 G C 0.413 174.840 174.900 -0.788 0.000 1.177 391 G CA 0.438 44.812 45.100 -1.211 0.000 0.978 391 G HN 0.184 nan 8.290 nan 0.000 0.554 392 F N 1.886 121.770 119.950 -0.110 0.000 2.512 392 F HA 0.208 4.734 4.527 -0.002 0.000 0.296 392 F C 1.955 177.761 175.800 0.009 0.000 1.110 392 F CA 0.881 58.915 58.000 0.056 0.000 1.446 392 F CB -0.064 39.024 39.000 0.145 0.000 1.092 392 F HN 0.161 nan 8.300 nan 0.000 0.554 393 N N 2.003 120.795 118.700 0.152 0.000 3.254 393 N HA 0.108 4.848 4.740 -0.001 0.000 0.308 393 N C -0.259 175.272 175.510 0.036 0.000 1.281 393 N CA 0.249 53.357 53.050 0.096 0.000 1.212 393 N CB -0.270 38.266 38.487 0.082 0.000 1.478 393 N HN 0.212 nan 8.380 nan 0.000 0.548 394 I N 0.339 120.932 120.570 0.039 0.000 2.452 394 I HA 0.058 4.227 4.170 -0.001 0.000 0.287 394 I C 1.657 177.784 176.117 0.016 0.000 1.079 394 I CA 0.060 61.367 61.300 0.011 0.000 1.387 394 I CB 0.317 38.328 38.000 0.017 0.000 1.404 394 I HN 0.390 nan 8.210 nan 0.000 0.522 395 G N 6.002 114.804 108.800 0.004 0.000 2.665 395 G HA2 -0.454 3.505 3.960 -0.001 0.000 0.326 395 G HA3 -0.454 3.505 3.960 -0.001 0.000 0.326 395 G C 1.218 176.125 174.900 0.012 0.000 1.231 395 G CA 0.839 45.942 45.100 0.005 0.000 0.992 395 G HN 0.685 nan 8.290 nan 0.000 0.549 396 N N 0.837 119.546 118.700 0.014 0.000 2.137 396 N HA -0.050 4.689 4.740 -0.001 0.000 0.190 396 N C 2.450 177.976 175.510 0.026 0.000 1.017 396 N CA 1.927 54.987 53.050 0.017 0.000 0.859 396 N CB -0.409 38.087 38.487 0.015 0.000 1.002 396 N HN 0.589 nan 8.380 nan 0.000 0.428 397 L N 0.385 121.628 121.223 0.034 0.000 2.551 397 L HA -0.106 4.234 4.340 -0.001 0.000 0.230 397 L C 2.155 179.059 176.870 0.056 0.000 1.163 397 L CA 0.645 55.514 54.840 0.049 0.000 0.826 397 L CB -0.371 41.727 42.059 0.064 0.000 0.943 397 L HN 0.146 nan 8.230 nan 0.000 0.452 398 A N -0.599 122.246 122.820 0.041 0.000 2.119 398 A HA 0.039 4.359 4.320 -0.001 0.000 0.216 398 A C 1.121 178.727 177.584 0.036 0.000 1.152 398 A CA 0.129 52.189 52.037 0.038 0.000 0.708 398 A CB -0.244 18.768 19.000 0.021 0.000 0.805 398 A HN 0.122 nan 8.150 nan 0.000 0.460 399 V N 2.458 122.393 119.914 0.035 0.000 2.425 399 V HA 0.029 4.148 4.120 -0.001 0.000 0.276 399 V C 0.184 176.307 176.094 0.048 0.000 1.017 399 V CA 0.083 62.403 62.300 0.034 0.000 1.062 399 V CB -0.714 31.126 31.823 0.028 0.000 0.997 399 V HN 0.707 nan 8.190 nan 0.000 0.476 400 N N 4.552 123.278 118.700 0.043 0.000 2.725 400 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 400 N C 0.417 175.975 175.510 0.080 0.000 1.103 400 N CA 0.929 54.013 53.050 0.056 0.000 0.707 400 N CB -0.988 37.545 38.487 0.078 0.000 1.043 400 N HN 0.942 nan 8.380 nan 0.000 0.553 401 N N -1.039 117.696 118.700 0.057 0.000 2.716 401 N HA -0.249 4.491 4.740 -0.001 0.000 0.250 401 N C 1.157 176.773 175.510 0.176 0.000 1.033 401 N CA 1.190 54.286 53.050 0.077 0.000 0.727 401 N CB -0.632 37.838 38.487 -0.028 0.000 0.950 401 N HN 0.626 nan 8.380 nan 0.000 0.541 402 R N 0.682 121.267 120.500 0.143 0.000 2.159 402 R HA -0.106 4.233 4.340 -0.001 0.000 0.237 402 R C 2.278 178.638 176.300 0.100 0.000 1.131 402 R CA 1.739 57.914 56.100 0.125 0.000 0.982 402 R CB -0.455 29.886 30.300 0.069 0.000 0.868 402 R HN 0.401 nan 8.270 nan 0.000 0.453 403 G N -0.026 108.842 108.800 0.113 0.000 2.450 403 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.220 403 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.220 403 G C 1.112 176.062 174.900 0.083 0.000 1.130 403 G CA 0.580 45.755 45.100 0.124 0.000 0.760 403 G HN 0.436 nan 8.290 nan 0.000 0.557 404 Q N -0.404 119.478 119.800 0.137 0.000 2.408 404 Q HA 0.083 4.422 4.340 -0.001 0.000 0.205 404 Q C 0.579 176.623 176.000 0.073 0.000 0.919 404 Q CA -0.468 55.388 55.803 0.088 0.000 0.932 404 Q CB 0.252 29.129 28.738 0.231 0.000 1.058 404 Q HN 0.298 nan 8.270 nan 0.000 0.517 405 N N 1.606 120.344 118.700 0.064 0.000 2.416 405 N HA 0.009 4.748 4.740 -0.001 0.000 0.265 405 N C 0.589 175.925 175.510 -0.290 0.000 1.195 405 N CA 0.199 53.062 53.050 -0.311 0.000 0.943 405 N CB 0.617 38.953 38.487 -0.251 0.000 1.115 405 N HN 0.214 nan 8.380 nan 0.000 0.481 406 I N 2.674 123.027 120.570 -0.361 0.000 2.700 406 I HA -0.198 3.971 4.170 -0.001 0.000 0.261 406 I C 1.738 177.725 176.117 -0.216 0.000 1.219 406 I CA 0.777 61.916 61.300 -0.269 0.000 1.463 406 I CB 0.006 37.849 38.000 -0.262 0.000 1.092 406 I HN 0.351 nan 8.210 nan 0.000 0.452 407 K N 0.372 120.629 120.400 -0.238 0.000 2.308 407 K HA 0.235 4.554 4.320 -0.001 0.000 0.197 407 K C 1.688 178.208 176.600 -0.133 0.000 1.049 407 K CA 0.656 56.839 56.287 -0.173 0.000 0.991 407 K CB 0.372 32.763 32.500 -0.181 0.000 0.836 407 K HN 0.323 nan 8.250 nan 0.000 0.500 408 L N 0.761 121.900 121.223 -0.139 0.000 2.693 408 L HA 0.161 4.501 4.340 -0.001 0.000 0.235 408 L C 0.451 177.285 176.870 -0.061 0.000 1.127 408 L CA -0.191 54.597 54.840 -0.086 0.000 0.914 408 L CB 0.157 42.174 42.059 -0.070 0.000 1.193 408 L HN -0.034 nan 8.230 nan 0.000 0.502 409 N N 0.780 119.433 118.700 -0.078 0.000 2.457 409 N HA 0.193 4.933 4.740 -0.001 0.000 0.250 409 N C -1.987 173.492 175.510 -0.052 0.000 0.982 409 N CA -1.972 51.046 53.050 -0.053 0.000 0.941 409 N CB 1.915 40.361 38.487 -0.067 0.000 1.120 409 N HN -0.214 nan 8.380 nan 0.000 0.505 410 P HA -0.182 nan 4.420 nan 0.000 0.216 410 P C 1.010 178.295 177.300 -0.024 0.000 1.157 410 P CA 1.462 64.547 63.100 -0.025 0.000 0.880 410 P CB 0.419 32.113 31.700 -0.010 0.000 0.791 411 K N -0.845 119.549 120.400 -0.011 0.000 2.211 411 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 411 K C 2.054 178.636 176.600 -0.031 0.000 1.047 411 K CA 1.201 57.488 56.287 0.000 0.000 0.935 411 K CB -0.795 31.730 32.500 0.042 0.000 0.728 411 K HN 0.313 nan 8.250 nan 0.000 0.452 412 I N 0.143 120.669 120.570 -0.074 0.000 2.585 412 I HA -0.113 4.057 4.170 -0.001 0.000 0.254 412 I C 2.155 178.217 176.117 -0.093 0.000 1.129 412 I CA 0.366 61.595 61.300 -0.118 0.000 1.455 412 I CB -0.115 37.769 38.000 -0.192 0.000 1.111 412 I HN -0.041 nan 8.210 nan 0.000 0.433 413 I N 1.110 121.631 120.570 -0.080 0.000 2.127 413 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 413 I C 1.968 178.055 176.117 -0.049 0.000 1.075 413 I CA 1.520 62.779 61.300 -0.068 0.000 1.334 413 I CB -0.530 37.435 38.000 -0.059 0.000 1.040 413 I HN 0.241 nan 8.210 nan 0.000 0.405 414 D N 0.596 120.974 120.400 -0.038 0.000 2.178 414 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 414 D C 2.349 178.633 176.300 -0.026 0.000 0.980 414 D CA 1.669 55.654 54.000 -0.026 0.000 0.842 414 D CB -0.207 40.584 40.800 -0.015 0.000 0.948 414 D HN 0.380 nan 8.370 nan 0.000 0.472 415 S N -0.156 115.524 115.700 -0.033 0.000 2.447 415 S HA -0.064 4.405 4.470 -0.001 0.000 0.233 415 S C 1.245 175.824 174.600 -0.036 0.000 1.006 415 S CA 0.209 58.389 58.200 -0.033 0.000 0.957 415 S CB -0.212 62.962 63.200 -0.043 0.000 0.773 415 S HN 0.153 nan 8.310 nan 0.000 0.507 416 I N 0.000 120.546 120.570 -0.040 0.000 2.984 416 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 416 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 416 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494