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 2apj_1_A DATA FIRST_RESID 17 DATA SEQUENCE SPIPPNQIFI LSGQXNMAGR GGVFKDHHNN RWVWDKILPP ECAPNSSILR DATA SEQUENCE LSADLRWEEA HEPLHVDIDT GKVCGVGPGM AFANAVKNRL ETDSAVIGLV DATA SEQUENCE PCASGGTAIK EWERGSHLYE RMVKRTEESR KCGGEIKAVL WYQGESDVLD DATA SEQUENCE IHDAESYGNN MDRLIKNLRH DLNLPSLPII QVAIASGGGY IDKVREAQLG DATA SEQUENCE LKLSNVVCVD AKGLPLKSDN LHLTTEAQVQ LGLSLAQAYL SNFC 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.627 174.600 0.045 0.000 1.055 17 S CA 0.000 58.230 58.200 0.051 0.000 1.107 17 S CB 0.000 63.224 63.200 0.040 0.000 0.593 18 P HA 0.406 nan 4.420 nan 0.000 0.271 18 P C -0.332 176.970 177.300 0.004 0.000 1.218 18 P CA -0.449 62.671 63.100 0.033 0.000 0.780 18 P CB 0.571 32.302 31.700 0.052 0.000 0.901 19 I N 3.972 124.527 120.570 -0.025 0.000 2.618 19 I HA 0.048 4.198 4.170 -0.033 0.000 0.284 19 I C -1.527 174.516 176.117 -0.123 0.000 1.146 19 I CA -1.575 59.692 61.300 -0.054 0.000 1.425 19 I CB 0.378 38.349 38.000 -0.049 0.000 1.383 19 I HN 0.278 nan 8.210 nan 0.000 0.562 20 P HA 0.183 nan 4.420 nan 0.000 0.272 20 P C -2.596 174.465 177.300 -0.398 0.000 1.230 20 P CA -1.316 61.578 63.100 -0.342 0.000 0.788 20 P CB -0.213 31.336 31.700 -0.251 0.000 0.949 21 P HA 0.129 nan 4.420 nan 0.000 0.277 21 P C -0.060 177.045 177.300 -0.324 0.000 1.240 21 P CA -0.090 62.711 63.100 -0.499 0.000 0.798 21 P CB 0.350 31.600 31.700 -0.751 0.000 0.979 22 N N -0.375 118.208 118.700 -0.194 0.000 2.227 22 N HA 0.008 4.728 4.740 -0.033 0.000 0.196 22 N C -0.024 175.421 175.510 -0.109 0.000 1.142 22 N CA 0.243 53.216 53.050 -0.128 0.000 0.887 22 N CB 0.132 38.570 38.487 -0.081 0.000 1.022 22 N HN 0.358 nan 8.380 nan 0.000 0.500 23 Q N 0.736 120.474 119.800 -0.104 0.000 2.320 23 Q HA 0.446 4.766 4.340 -0.033 0.000 0.268 23 Q C -1.066 174.812 176.000 -0.204 0.000 1.023 23 Q CA -0.281 55.444 55.803 -0.129 0.000 0.744 23 Q CB 2.232 30.994 28.738 0.039 0.000 1.246 23 Q HN 0.231 nan 8.270 nan 0.000 0.462 24 I N 2.450 122.791 120.570 -0.381 0.000 2.404 24 I HA 0.474 4.624 4.170 -0.033 0.000 0.293 24 I C -0.874 174.923 176.117 -0.534 0.000 0.992 24 I CA -0.725 60.435 61.300 -0.234 0.000 1.149 24 I CB 1.031 39.001 38.000 -0.051 0.000 1.315 24 I HN 0.398 nan 8.210 nan 0.000 0.446 25 F N 5.985 125.951 119.950 0.026 0.000 2.507 25 F HA 0.503 4.995 4.527 -0.058 0.000 0.325 25 F C -0.173 175.611 175.800 -0.027 0.000 1.116 25 F CA -0.847 57.128 58.000 -0.040 0.000 0.930 25 F CB 1.507 40.462 39.000 -0.075 0.000 1.146 25 F HN 0.071 nan 8.300 nan 0.000 0.447 26 I N 4.688 125.307 120.570 0.082 0.000 2.353 26 I HA 0.332 4.483 4.170 -0.033 0.000 0.293 26 I C -0.365 175.783 176.117 0.052 0.000 0.992 26 I CA -0.729 60.604 61.300 0.054 0.000 1.268 26 I CB 1.098 39.109 38.000 0.018 0.000 1.387 26 I HN 0.462 nan 8.210 nan 0.000 0.478 27 L N 5.389 126.649 121.223 0.061 0.000 2.298 27 L HA 0.571 4.891 4.340 -0.033 0.000 0.284 27 L C 0.182 177.120 176.870 0.114 0.000 1.013 27 L CA -0.096 54.783 54.840 0.066 0.000 0.824 27 L CB 1.658 43.781 42.059 0.106 0.000 1.221 27 L HN 0.640 nan 8.230 nan 0.000 0.418 28 S N 1.268 116.999 115.700 0.052 0.000 2.671 28 S HA 0.978 5.428 4.470 -0.033 0.000 0.277 28 S C -0.277 174.039 174.600 -0.473 0.000 1.165 28 S CA 0.308 58.485 58.200 -0.039 0.000 0.822 28 S CB 2.081 65.343 63.200 0.104 0.000 1.150 28 S HN 1.022 nan 8.310 nan 0.000 0.479 29 G N 1.350 109.593 108.800 -0.927 0.000 2.250 29 G HA2 0.118 4.058 3.960 -0.033 0.000 0.196 29 G HA3 0.118 4.058 3.960 -0.033 0.000 0.196 29 G C -1.244 173.269 174.900 -0.644 0.000 1.308 29 G CA 0.106 44.300 45.100 -1.511 0.000 1.207 29 G HN 1.039 nan 8.290 nan 0.000 0.505 33 M N 1.826 121.110 119.600 -0.528 0.000 2.325 33 M HA 0.345 4.805 4.480 -0.033 0.000 0.265 33 M C 1.949 177.958 176.300 -0.484 0.000 1.094 33 M CA 1.625 56.722 55.300 -0.338 0.000 1.161 33 M CB -0.306 32.102 32.600 -0.319 0.000 1.358 33 M HN 0.109 nan 8.290 nan 0.000 0.446 34 A N 0.119 122.540 122.820 -0.665 0.000 1.940 34 A HA 0.346 4.646 4.320 -0.033 0.000 0.219 34 A C 1.352 178.641 177.584 -0.491 0.000 1.176 34 A CA 1.203 52.670 52.037 -0.951 0.000 0.631 34 A CB -1.427 17.220 19.000 -0.588 0.000 0.814 34 A HN 1.065 nan 8.150 nan 0.000 0.446 35 G N -2.124 106.461 108.800 -0.358 0.000 3.367 35 G HA2 0.070 4.010 3.960 -0.033 0.000 0.686 35 G HA3 0.070 4.010 3.960 -0.033 0.000 0.686 35 G C -0.192 174.540 174.900 -0.279 0.000 1.146 35 G CA -0.214 44.731 45.100 -0.259 0.000 0.913 35 G HN 0.309 nan 8.290 nan 0.000 0.554 36 R N 1.121 121.475 120.500 -0.243 0.000 2.549 36 R HA 0.239 4.560 4.340 -0.033 0.000 0.344 36 R C 1.350 177.563 176.300 -0.145 0.000 0.979 36 R CA 0.153 56.099 56.100 -0.257 0.000 1.140 36 R CB 0.998 31.049 30.300 -0.414 0.000 1.377 36 R HN 1.110 nan 8.270 nan 0.000 0.541 37 G N 0.108 108.858 108.800 -0.084 0.000 2.305 37 G HA2 0.301 4.241 3.960 -0.033 0.000 0.243 37 G HA3 0.301 4.241 3.960 -0.033 0.000 0.243 37 G C 0.964 175.934 174.900 0.118 0.000 1.288 37 G CA 0.784 45.891 45.100 0.011 0.000 0.901 37 G HN 0.332 nan 8.290 nan 0.000 0.516 38 G N 0.417 109.228 108.800 0.018 0.000 2.159 38 G HA2 -0.216 3.724 3.960 -0.033 0.000 0.256 38 G HA3 -0.216 3.724 3.960 -0.033 0.000 0.256 38 G C 0.331 175.244 174.900 0.022 0.000 0.977 38 G CA 0.256 45.411 45.100 0.091 0.000 0.652 38 G HN 1.257 nan 8.290 nan 0.000 0.531 39 V N 0.904 120.765 119.914 -0.088 0.000 2.432 39 V HA 0.693 4.793 4.120 -0.033 0.000 0.271 39 V C 0.109 176.184 176.094 -0.032 0.000 1.046 39 V CA 0.041 62.390 62.300 0.082 0.000 0.945 39 V CB 0.715 32.575 31.823 0.062 0.000 0.992 39 V HN 0.236 nan 8.190 nan 0.000 0.471 40 F N 2.948 123.125 119.950 0.378 0.000 2.588 40 F HA 0.495 5.006 4.527 -0.027 0.000 0.314 40 F C 0.145 175.968 175.800 0.039 0.000 1.069 40 F CA -1.003 57.152 58.000 0.259 0.000 0.931 40 F CB 2.123 41.213 39.000 0.149 0.000 1.260 40 F HN 0.250 nan 8.300 nan 0.000 0.465 41 K N 2.174 122.431 120.400 -0.237 0.000 2.276 41 K HA 0.060 4.360 4.320 -0.033 0.000 0.285 41 K C -0.544 175.909 176.600 -0.245 0.000 1.062 41 K CA -0.497 55.344 56.287 -0.743 0.000 0.918 41 K CB 0.467 32.146 32.500 -1.368 0.000 1.055 41 K HN 0.556 nan 8.250 nan 0.000 0.477 42 D N 3.444 123.764 120.400 -0.133 0.000 2.450 42 D HA -0.074 4.546 4.640 -0.033 0.000 0.247 42 D C 0.639 176.947 176.300 0.014 0.000 1.162 42 D CA 0.465 54.482 54.000 0.029 0.000 0.879 42 D CB 0.633 41.454 40.800 0.036 0.000 1.163 42 D HN 0.697 nan 8.370 nan 0.000 0.472 43 H N 2.892 121.932 119.070 -0.049 0.000 2.462 43 H HA -0.105 4.430 4.556 -0.034 0.000 0.292 43 H C 1.600 176.930 175.328 0.004 0.000 1.049 43 H CA 0.539 56.562 56.048 -0.042 0.000 1.334 43 H CB 0.387 30.127 29.762 -0.036 0.000 1.404 43 H HN 0.646 nan 8.280 nan 0.000 0.544 44 H N 1.678 120.778 119.070 0.050 0.000 2.389 44 H HA -0.089 4.447 4.556 -0.034 0.000 0.299 44 H C 0.896 176.215 175.328 -0.015 0.000 1.081 44 H CA 1.633 57.686 56.048 0.009 0.000 1.345 44 H CB 0.521 30.285 29.762 0.003 0.000 1.393 44 H HN 0.489 nan 8.280 nan 0.000 0.520 45 N N -1.555 117.122 118.700 -0.037 0.000 2.081 45 N HA -0.021 4.699 4.740 -0.033 0.000 0.230 45 N C -0.280 175.172 175.510 -0.096 0.000 1.351 45 N CA 0.151 53.132 53.050 -0.114 0.000 0.840 45 N CB -0.002 38.445 38.487 -0.067 0.000 1.189 45 N HN 0.110 nan 8.380 nan 0.000 0.503 46 N N -0.100 118.521 118.700 -0.132 0.000 2.936 46 N HA -0.226 4.495 4.740 -0.033 0.000 0.236 46 N C -0.338 175.033 175.510 -0.232 0.000 0.930 46 N CA 0.875 53.800 53.050 -0.209 0.000 0.966 46 N CB -1.001 37.395 38.487 -0.150 0.000 1.090 46 N HN 0.673 nan 8.380 nan 0.000 0.592 47 R N 0.212 120.636 120.500 -0.127 0.000 2.438 47 R HA 0.184 4.504 4.340 -0.033 0.000 0.287 47 R C -0.514 175.741 176.300 -0.075 0.000 1.077 47 R CA -0.319 55.754 56.100 -0.044 0.000 1.034 47 R CB 0.330 30.655 30.300 0.042 0.000 0.993 47 R HN 0.072 nan 8.270 nan 0.000 0.459 48 W N 4.304 125.639 121.300 0.059 0.000 2.266 48 W HA 0.358 5.003 4.660 -0.026 0.000 0.317 48 W C -0.263 176.314 176.519 0.098 0.000 1.310 48 W CA -0.116 57.273 57.345 0.074 0.000 1.207 48 W CB 1.129 30.611 29.460 0.038 0.000 1.199 48 W HN 0.179 nan 8.180 nan 0.000 0.544 49 V N 5.417 125.547 119.914 0.359 0.000 2.760 49 V HA 0.410 4.511 4.120 -0.033 0.000 0.309 49 V C -1.491 174.827 176.094 0.373 0.000 1.077 49 V CA -1.101 61.379 62.300 0.300 0.000 0.910 49 V CB 1.212 33.159 31.823 0.206 0.000 1.008 49 V HN 0.525 nan 8.190 nan 0.000 0.424 50 W N 6.222 127.608 121.300 0.142 0.000 2.304 50 W HA 0.343 4.994 4.660 -0.015 0.000 0.313 50 W C 1.166 177.779 176.519 0.156 0.000 1.323 50 W CA -0.409 57.011 57.345 0.124 0.000 1.223 50 W CB 1.018 30.525 29.460 0.077 0.000 1.237 50 W HN 0.879 nan 8.180 nan 0.000 0.535 51 D N 3.572 123.924 120.400 -0.081 0.000 2.384 51 D HA -0.232 4.388 4.640 -0.033 0.000 0.222 51 D C 0.698 176.614 176.300 -0.640 0.000 0.976 51 D CA 0.963 54.849 54.000 -0.190 0.000 0.915 51 D CB -0.221 40.673 40.800 0.157 0.000 0.896 51 D HN 0.683 nan 8.370 nan 0.000 0.523 52 K N -1.165 118.230 120.400 -1.673 0.000 3.349 52 K HA -0.187 4.113 4.320 -0.033 0.000 0.310 52 K C -0.299 175.789 176.600 -0.854 0.000 1.267 52 K CA 0.552 55.742 56.287 -1.829 0.000 0.920 52 K CB -1.802 30.190 32.500 -0.847 0.000 1.240 52 K HN 0.386 nan 8.250 nan 0.000 0.453 53 I N 1.834 122.099 120.570 -0.507 0.000 2.436 53 I HA 0.031 4.181 4.170 -0.033 0.000 0.289 53 I C 0.089 176.249 176.117 0.071 0.000 1.083 53 I CA -0.309 60.920 61.300 -0.118 0.000 1.372 53 I CB 0.352 38.349 38.000 -0.004 0.000 1.408 53 I HN 0.012 nan 8.210 nan 0.000 0.516 54 L N 10.233 131.511 121.223 0.092 0.000 2.345 54 L HA 0.566 4.887 4.340 -0.033 0.000 0.274 54 L C -2.314 174.633 176.870 0.129 0.000 0.999 54 L CA -1.517 53.438 54.840 0.192 0.000 0.849 54 L CB 0.995 43.181 42.059 0.213 0.000 1.220 54 L HN 0.303 nan 8.230 nan 0.000 0.422 55 P HA 0.213 nan 4.420 nan 0.000 0.269 55 P C -2.082 175.266 177.300 0.082 0.000 1.215 55 P CA -0.967 62.188 63.100 0.093 0.000 0.780 55 P CB 0.155 31.911 31.700 0.092 0.000 0.898 56 P HA -0.148 nan 4.420 nan 0.000 0.222 56 P C 0.741 178.070 177.300 0.047 0.000 1.147 56 P CA 1.305 64.436 63.100 0.052 0.000 0.790 56 P CB 0.168 31.891 31.700 0.038 0.000 0.780 57 E N -0.826 119.402 120.200 0.047 0.000 2.333 57 E HA -0.108 4.222 4.350 -0.033 0.000 0.198 57 E C 1.313 177.940 176.600 0.045 0.000 1.007 57 E CA 0.916 57.339 56.400 0.038 0.000 0.845 57 E CB -0.877 28.846 29.700 0.039 0.000 0.766 57 E HN 0.303 nan 8.360 nan 0.000 0.507 58 C N 0.454 119.795 119.300 0.068 0.000 2.884 58 C HA 0.553 4.993 4.460 -0.033 0.000 0.287 58 C C 1.042 176.081 174.990 0.083 0.000 1.310 58 C CA -0.908 58.159 59.018 0.081 0.000 1.725 58 C CB -1.263 26.546 27.740 0.115 0.000 2.060 58 C HN 0.335 nan 8.230 nan 0.000 0.618 59 A N 3.242 126.103 122.820 0.068 0.000 2.462 59 A HA 0.485 4.785 4.320 -0.033 0.000 0.243 59 A C -1.899 175.710 177.584 0.041 0.000 1.076 59 A CA -0.356 51.723 52.037 0.070 0.000 0.773 59 A CB -0.078 18.956 19.000 0.057 0.000 1.010 59 A HN 0.339 nan 8.150 nan 0.000 0.493 60 P HA 0.208 nan 4.420 nan 0.000 0.274 60 P C -0.825 176.457 177.300 -0.029 0.000 1.256 60 P CA -0.481 62.588 63.100 -0.053 0.000 0.795 60 P CB 0.750 32.365 31.700 -0.142 0.000 1.038 61 N N -0.671 117.993 118.700 -0.060 0.000 2.367 61 N HA 0.049 4.769 4.740 -0.033 0.000 0.278 61 N C 0.778 176.267 175.510 -0.034 0.000 1.117 61 N CA -0.287 52.746 53.050 -0.028 0.000 0.867 61 N CB 1.664 40.136 38.487 -0.025 0.000 1.649 61 N HN 0.288 nan 8.380 nan 0.000 0.479 62 S N 0.764 116.456 115.700 -0.013 0.000 2.469 62 S HA -0.052 4.398 4.470 -0.033 0.000 0.238 62 S C 0.964 175.552 174.600 -0.020 0.000 0.998 62 S CA 0.853 59.048 58.200 -0.009 0.000 0.957 62 S CB -0.060 63.143 63.200 0.004 0.000 0.764 62 S HN 0.414 nan 8.310 nan 0.000 0.514 63 S N 0.826 116.511 115.700 -0.025 0.000 2.572 63 S HA 0.461 4.911 4.470 -0.033 0.000 0.228 63 S C 0.021 174.600 174.600 -0.034 0.000 0.963 63 S CA -0.414 57.767 58.200 -0.033 0.000 0.939 63 S CB -0.222 62.962 63.200 -0.027 0.000 0.804 63 S HN 0.496 nan 8.310 nan 0.000 0.480 64 I N 2.287 122.838 120.570 -0.031 0.000 2.439 64 I HA 0.404 4.554 4.170 -0.033 0.000 0.283 64 I C -0.784 175.331 176.117 -0.003 0.000 1.023 64 I CA -0.392 60.899 61.300 -0.015 0.000 1.100 64 I CB 1.493 39.482 38.000 -0.017 0.000 1.238 64 I HN -0.038 nan 8.210 nan 0.000 0.445 65 L N 5.555 126.800 121.223 0.037 0.000 2.303 65 L HA 0.690 5.010 4.340 -0.033 0.000 0.266 65 L C -0.245 176.789 176.870 0.274 0.000 1.011 65 L CA -0.930 53.990 54.840 0.132 0.000 0.818 65 L CB 2.214 44.340 42.059 0.112 0.000 1.326 65 L HN 0.530 nan 8.230 nan 0.000 0.435 66 R N 1.044 121.738 120.500 0.324 0.000 2.621 66 R HA 0.506 4.827 4.340 -0.033 0.000 0.292 66 R C -1.557 174.824 176.300 0.135 0.000 0.969 66 R CA -0.870 55.370 56.100 0.233 0.000 0.887 66 R CB 2.004 32.353 30.300 0.082 0.000 1.180 66 R HN 0.467 nan 8.270 nan 0.000 0.450 67 L N 4.076 125.183 121.223 -0.193 0.000 2.315 67 L HA 0.237 4.557 4.340 -0.033 0.000 0.283 67 L C -0.012 176.662 176.870 -0.327 0.000 1.089 67 L CA 0.368 54.823 54.840 -0.642 0.000 0.833 67 L CB 1.122 42.588 42.059 -0.988 0.000 1.170 67 L HN 0.781 nan 8.230 nan 0.000 0.442 68 S N 3.861 119.410 115.700 -0.252 0.000 2.596 68 S HA 0.372 4.822 4.470 -0.033 0.000 0.260 68 S C 1.445 175.948 174.600 -0.162 0.000 1.336 68 S CA -0.086 58.021 58.200 -0.154 0.000 0.993 68 S CB 0.937 64.080 63.200 -0.096 0.000 0.923 68 S HN 0.858 nan 8.310 nan 0.000 0.567 69 A N 0.588 123.342 122.820 -0.111 0.000 1.978 69 A HA -0.065 4.236 4.320 -0.033 0.000 0.220 69 A C 1.435 178.966 177.584 -0.090 0.000 1.170 69 A CA 1.645 53.627 52.037 -0.093 0.000 0.636 69 A CB -0.917 18.049 19.000 -0.057 0.000 0.810 69 A HN 0.840 nan 8.150 nan 0.000 0.448 70 D N -0.762 119.587 120.400 -0.084 0.000 2.319 70 D HA 0.247 4.867 4.640 -0.033 0.000 0.230 70 D C 0.380 176.617 176.300 -0.105 0.000 1.094 70 D CA 0.171 54.127 54.000 -0.075 0.000 0.856 70 D CB -0.116 40.654 40.800 -0.050 0.000 0.915 70 D HN 0.421 nan 8.370 nan 0.000 0.517 71 L N -0.754 120.371 121.223 -0.163 0.000 3.938 71 L HA -0.283 4.037 4.340 -0.033 0.000 0.405 71 L C 0.015 176.727 176.870 -0.263 0.000 1.202 71 L CA 0.500 55.199 54.840 -0.237 0.000 0.920 71 L CB -1.489 40.468 42.059 -0.170 0.000 2.054 71 L HN 0.042 nan 8.230 nan 0.000 0.815 72 R N -0.952 119.410 120.500 -0.229 0.000 2.589 72 R HA 0.444 4.764 4.340 -0.033 0.000 0.293 72 R C -0.650 175.534 176.300 -0.193 0.000 0.963 72 R CA -0.617 55.392 56.100 -0.153 0.000 0.905 72 R CB 0.987 31.262 30.300 -0.041 0.000 1.144 72 R HN 0.071 nan 8.270 nan 0.000 0.459 73 W N 2.730 124.030 121.300 -0.000 0.000 2.266 73 W HA 0.148 4.781 4.660 -0.045 0.000 0.317 73 W C 0.573 177.097 176.519 0.009 0.000 1.310 73 W CA 0.099 57.444 57.345 0.001 0.000 1.207 73 W CB 0.675 30.136 29.460 0.001 0.000 1.199 73 W HN 0.526 nan 8.180 nan 0.000 0.544 74 E N 0.811 121.181 120.200 0.284 0.000 2.393 74 E HA 0.302 4.632 4.350 -0.033 0.000 0.273 74 E C -1.181 175.515 176.600 0.159 0.000 0.918 74 E CA -1.202 55.306 56.400 0.180 0.000 0.773 74 E CB 1.429 31.205 29.700 0.126 0.000 1.275 74 E HN 0.438 nan 8.360 nan 0.000 0.451 75 E N 0.851 121.119 120.200 0.113 0.000 2.452 75 E HA 0.188 4.518 4.350 -0.033 0.000 0.261 75 E C -0.765 175.803 176.600 -0.054 0.000 0.987 75 E CA -0.070 56.343 56.400 0.022 0.000 0.926 75 E CB 0.597 30.308 29.700 0.019 0.000 0.934 75 E HN 0.546 nan 8.360 nan 0.000 0.452 76 A N 5.676 128.417 122.820 -0.131 0.000 2.363 76 A HA 0.293 4.593 4.320 -0.033 0.000 0.270 76 A C -0.866 176.499 177.584 -0.365 0.000 1.121 76 A CA -0.246 51.723 52.037 -0.113 0.000 0.800 76 A CB 0.440 19.424 19.000 -0.027 0.000 1.052 76 A HN 0.720 nan 8.150 nan 0.000 0.493 77 H N 1.274 120.376 119.070 0.053 0.000 2.894 77 H HA 0.233 4.769 4.556 -0.033 0.000 0.367 77 H C -0.759 174.581 175.328 0.020 0.000 1.144 77 H CA -0.718 55.367 56.048 0.061 0.000 1.180 77 H CB 1.453 31.264 29.762 0.081 0.000 1.758 77 H HN 0.711 nan 8.280 nan 0.000 0.541 78 E N 2.558 122.835 120.200 0.127 0.000 2.398 78 E HA 0.157 4.487 4.350 -0.033 0.000 0.263 78 E C -2.195 174.281 176.600 -0.207 0.000 1.046 78 E CA -1.625 54.727 56.400 -0.082 0.000 0.908 78 E CB 0.446 30.075 29.700 -0.118 0.000 0.963 78 E HN 0.308 nan 8.360 nan 0.000 0.431 79 P HA 0.156 nan 4.420 nan 0.000 0.281 79 P C 0.497 177.711 177.300 -0.143 0.000 1.252 79 P CA -0.114 62.735 63.100 -0.418 0.000 0.778 79 P CB 0.567 31.964 31.700 -0.506 0.000 0.895 80 L N 1.894 123.080 121.223 -0.062 0.000 2.376 80 L HA -0.079 4.241 4.340 -0.033 0.000 0.219 80 L C 0.943 177.752 176.870 -0.101 0.000 1.133 80 L CA 1.251 56.069 54.840 -0.038 0.000 0.816 80 L CB -0.620 41.430 42.059 -0.015 0.000 0.933 80 L HN 0.548 nan 8.230 nan 0.000 0.449 81 H N -2.047 116.962 119.070 -0.101 0.000 2.505 81 H HA 0.075 4.584 4.556 -0.079 0.000 0.286 81 H C 1.550 176.832 175.328 -0.077 0.000 1.072 81 H CA -0.064 55.936 56.048 -0.081 0.000 1.141 81 H CB 0.602 30.310 29.762 -0.091 0.000 1.550 81 H HN -0.042 nan 8.280 nan 0.000 0.547 82 V N 1.286 121.200 119.914 -0.001 0.000 2.287 82 V HA -0.243 3.857 4.120 -0.033 0.000 0.248 82 V C 1.578 177.671 176.094 -0.001 0.000 1.053 82 V CA 2.558 64.853 62.300 -0.008 0.000 1.027 82 V CB -0.002 31.814 31.823 -0.012 0.000 0.646 82 V HN 0.617 nan 8.190 nan 0.000 0.447 83 D N -1.654 118.738 120.400 -0.013 0.000 2.328 83 D HA 0.026 4.646 4.640 -0.033 0.000 0.221 83 D C 1.398 177.688 176.300 -0.016 0.000 1.072 83 D CA 0.330 54.321 54.000 -0.015 0.000 0.850 83 D CB 0.167 40.952 40.800 -0.025 0.000 0.922 83 D HN 0.469 nan 8.370 nan 0.000 0.516 84 I N -0.103 120.466 120.570 -0.002 0.000 3.570 84 I HA 0.064 4.215 4.170 -0.033 0.000 0.270 84 I C 0.336 176.495 176.117 0.070 0.000 1.162 84 I CA 0.180 61.492 61.300 0.020 0.000 1.413 84 I CB -0.519 37.474 38.000 -0.013 0.000 1.437 84 I HN -0.085 nan 8.210 nan 0.000 0.457 85 D N 3.444 123.902 120.400 0.096 0.000 2.713 85 D HA 0.074 4.694 4.640 -0.033 0.000 0.229 85 D C 0.187 176.493 176.300 0.010 0.000 1.136 85 D CA 0.052 54.083 54.000 0.051 0.000 1.010 85 D CB -0.003 40.803 40.800 0.011 0.000 1.084 85 D HN 0.241 nan 8.370 nan 0.000 0.495 86 T N -1.848 112.714 114.554 0.014 0.000 2.898 86 T HA 0.462 4.792 4.350 -0.033 0.000 0.301 86 T C 1.422 176.114 174.700 -0.012 0.000 1.049 86 T CA -0.088 62.012 62.100 0.001 0.000 1.095 86 T CB 1.531 70.403 68.868 0.005 0.000 0.976 86 T HN 0.397 nan 8.240 nan 0.000 0.539 87 G N 0.990 109.782 108.800 -0.013 0.000 2.162 87 G HA2 -0.200 3.740 3.960 -0.033 0.000 0.260 87 G HA3 -0.200 3.740 3.960 -0.033 0.000 0.260 87 G C -0.021 174.856 174.900 -0.038 0.000 0.976 87 G CA 0.156 45.245 45.100 -0.019 0.000 0.655 87 G HN 0.830 nan 8.290 nan 0.000 0.533 88 K N 0.033 120.402 120.400 -0.052 0.000 2.422 88 K HA 0.606 4.906 4.320 -0.033 0.000 0.251 88 K C -0.173 176.375 176.600 -0.086 0.000 0.933 88 K CA -0.831 55.397 56.287 -0.098 0.000 0.798 88 K CB 2.678 35.099 32.500 -0.132 0.000 1.238 88 K HN 0.095 nan 8.250 nan 0.000 0.428 89 V N 2.527 122.382 119.914 -0.098 0.000 2.455 89 V HA 0.095 4.195 4.120 -0.033 0.000 0.273 89 V C 0.286 176.318 176.094 -0.102 0.000 1.045 89 V CA -0.497 61.781 62.300 -0.038 0.000 0.976 89 V CB 0.536 32.397 31.823 0.063 0.000 0.993 89 V HN 0.740 nan 8.190 nan 0.000 0.475 90 C N 4.498 123.740 119.300 -0.098 0.000 2.364 90 C HA 0.900 5.340 4.460 -0.033 0.000 0.356 90 C C 1.122 175.939 174.990 -0.288 0.000 1.201 90 C CA 0.081 58.986 59.018 -0.188 0.000 2.227 90 C CB 0.824 28.465 27.740 -0.166 0.000 2.387 90 C HN 1.086 nan 8.230 nan 0.000 0.546 91 G N 0.629 109.187 108.800 -0.405 0.000 3.247 91 G HA2 0.575 4.515 3.960 -0.033 0.000 0.199 91 G HA3 0.575 4.515 3.960 -0.033 0.000 0.199 91 G C -0.925 173.595 174.900 -0.634 0.000 1.172 91 G CA -0.229 44.425 45.100 -0.745 0.000 0.844 91 G HN 0.592 nan 8.290 nan 0.000 0.619 92 V N 1.035 120.702 119.914 -0.411 0.000 2.555 92 V HA 0.551 4.651 4.120 -0.033 0.000 0.286 92 V C 1.107 177.130 176.094 -0.118 0.000 1.044 92 V CA 0.676 62.861 62.300 -0.192 0.000 1.026 92 V CB 0.633 32.486 31.823 0.050 0.000 0.981 92 V HN 0.953 nan 8.190 nan 0.000 0.480 93 G N 4.985 113.733 108.800 -0.087 0.000 3.075 93 G HA2 0.564 4.504 3.960 -0.033 0.000 0.253 93 G HA3 0.564 4.504 3.960 -0.033 0.000 0.253 93 G C -2.108 172.801 174.900 0.015 0.000 1.353 93 G CA -0.743 44.327 45.100 -0.050 0.000 1.051 93 G HN 0.505 nan 8.290 nan 0.000 0.553 94 P HA 0.098 nan 4.420 nan 0.000 0.255 94 P C 1.504 178.855 177.300 0.084 0.000 1.248 94 P CA 0.736 63.876 63.100 0.067 0.000 0.807 94 P CB 0.487 32.228 31.700 0.069 0.000 1.150 95 G N 0.679 109.517 108.800 0.063 0.000 2.404 95 G HA2 -0.199 3.741 3.960 -0.033 0.000 0.215 95 G HA3 -0.199 3.741 3.960 -0.033 0.000 0.215 95 G C 1.467 176.439 174.900 0.121 0.000 1.174 95 G CA 0.682 45.829 45.100 0.078 0.000 0.780 95 G HN 0.062 nan 8.290 nan 0.000 0.537 96 M N 1.122 120.772 119.600 0.083 0.000 2.175 96 M HA 0.121 4.581 4.480 -0.033 0.000 0.264 96 M C 2.985 179.324 176.300 0.064 0.000 1.063 96 M CA 1.141 56.481 55.300 0.068 0.000 1.119 96 M CB -1.118 31.515 32.600 0.055 0.000 1.377 96 M HN 0.318 nan 8.290 nan 0.000 0.415 97 A N -0.199 122.669 122.820 0.080 0.000 1.902 97 A HA -0.191 4.109 4.320 -0.033 0.000 0.217 97 A C 2.118 179.731 177.584 0.049 0.000 1.181 97 A CA 1.265 53.339 52.037 0.061 0.000 0.623 97 A CB -1.045 18.000 19.000 0.074 0.000 0.818 97 A HN 0.439 nan 8.150 nan 0.000 0.443 98 F N 1.072 120.985 119.950 -0.061 0.000 2.075 98 F HA -0.091 4.475 4.527 0.065 0.000 0.297 98 F C 2.486 178.184 175.800 -0.170 0.000 1.113 98 F CA 1.517 59.447 58.000 -0.116 0.000 1.218 98 F CB -0.444 38.465 39.000 -0.152 0.000 0.984 98 F HN 0.241 nan 8.300 nan 0.000 0.472 99 A N 0.531 123.321 122.820 -0.049 0.000 1.902 99 A HA -0.197 4.103 4.320 -0.033 0.000 0.217 99 A C 2.129 179.595 177.584 -0.196 0.000 1.181 99 A CA 1.797 53.730 52.037 -0.173 0.000 0.623 99 A CB -1.028 17.977 19.000 0.009 0.000 0.818 99 A HN 0.546 nan 8.150 nan 0.000 0.443 100 N N 0.327 118.961 118.700 -0.109 0.000 2.166 100 N HA -0.125 4.596 4.740 -0.033 0.000 0.186 100 N C 1.949 177.385 175.510 -0.123 0.000 1.019 100 N CA 1.456 54.454 53.050 -0.087 0.000 0.856 100 N CB -0.415 38.049 38.487 -0.039 0.000 0.993 100 N HN 0.472 nan 8.380 nan 0.000 0.426 101 A N 0.832 123.551 122.820 -0.168 0.000 1.902 101 A HA -0.075 4.225 4.320 -0.033 0.000 0.217 101 A C 2.564 180.021 177.584 -0.212 0.000 1.181 101 A CA 1.238 53.174 52.037 -0.168 0.000 0.623 101 A CB -0.755 18.145 19.000 -0.167 0.000 0.818 101 A HN 0.098 nan 8.150 nan 0.000 0.443 102 V N 0.365 120.055 119.914 -0.372 0.000 2.295 102 V HA -0.251 3.849 4.120 -0.033 0.000 0.246 102 V C 2.585 178.595 176.094 -0.140 0.000 1.049 102 V CA 2.479 64.597 62.300 -0.303 0.000 1.024 102 V CB -0.664 30.814 31.823 -0.574 0.000 0.648 102 V HN 0.664 nan 8.190 nan 0.000 0.447 103 K N 1.114 121.431 120.400 -0.138 0.000 2.032 103 K HA -0.204 4.096 4.320 -0.033 0.000 0.209 103 K C 1.829 178.403 176.600 -0.044 0.000 1.048 103 K CA 2.040 58.290 56.287 -0.061 0.000 0.927 103 K CB -0.524 31.943 32.500 -0.055 0.000 0.712 103 K HN 0.451 nan 8.250 nan 0.000 0.441 104 N N 0.307 118.973 118.700 -0.056 0.000 2.120 104 N HA -0.129 4.591 4.740 -0.033 0.000 0.188 104 N C 1.769 177.261 175.510 -0.030 0.000 1.024 104 N CA 1.192 54.220 53.050 -0.038 0.000 0.852 104 N CB -0.251 38.213 38.487 -0.039 0.000 1.003 104 N HN 0.252 nan 8.380 nan 0.000 0.424 105 R N 0.569 121.045 120.500 -0.039 0.000 2.148 105 R HA 0.102 4.422 4.340 -0.033 0.000 0.223 105 R C 1.974 178.269 176.300 -0.009 0.000 1.088 105 R CA 0.430 56.515 56.100 -0.025 0.000 0.985 105 R CB -0.085 30.197 30.300 -0.030 0.000 0.880 105 R HN 0.190 nan 8.270 nan 0.000 0.451 106 L N 0.573 121.796 121.223 -0.001 0.000 2.141 106 L HA -0.087 4.233 4.340 -0.033 0.000 0.209 106 L C 0.427 177.302 176.870 0.008 0.000 1.094 106 L CA 1.020 55.870 54.840 0.017 0.000 0.763 106 L CB -0.292 41.790 42.059 0.038 0.000 0.908 106 L HN 0.257 nan 8.230 nan 0.000 0.437 107 E N 0.371 120.571 120.200 -0.000 0.000 2.297 107 E HA -0.234 4.096 4.350 -0.033 0.000 0.228 107 E C 0.106 176.707 176.600 0.001 0.000 1.213 107 E CA 0.636 57.035 56.400 -0.002 0.000 0.712 107 E CB -1.516 28.182 29.700 -0.003 0.000 1.202 107 E HN 0.512 nan 8.360 nan 0.000 0.376 108 T N -2.520 112.036 114.554 0.003 0.000 2.881 108 T HA 0.311 4.642 4.350 -0.033 0.000 0.291 108 T C 0.318 175.018 174.700 0.000 0.000 0.990 108 T CA -0.583 61.520 62.100 0.004 0.000 0.976 108 T CB 1.924 70.797 68.868 0.010 0.000 0.970 108 T HN -0.022 nan 8.240 nan 0.000 0.438 109 D N 2.969 123.368 120.400 -0.002 0.000 2.218 109 D HA -0.139 4.481 4.640 -0.033 0.000 0.204 109 D C 2.113 178.408 176.300 -0.009 0.000 0.976 109 D CA 1.964 55.961 54.000 -0.006 0.000 0.853 109 D CB 0.130 40.927 40.800 -0.005 0.000 0.939 109 D HN 0.663 nan 8.370 nan 0.000 0.481 110 S N -0.786 114.910 115.700 -0.007 0.000 2.489 110 S HA 0.201 4.652 4.470 -0.033 0.000 0.228 110 S C 1.060 175.651 174.600 -0.016 0.000 0.995 110 S CA 0.105 58.298 58.200 -0.013 0.000 0.934 110 S CB -0.185 63.009 63.200 -0.010 0.000 0.771 110 S HN 0.302 nan 8.310 nan 0.000 0.522 111 A N 1.708 124.525 122.820 -0.006 0.000 2.451 111 A HA 0.578 4.878 4.320 -0.033 0.000 0.266 111 A C -0.293 177.283 177.584 -0.013 0.000 1.119 111 A CA -0.352 51.686 52.037 0.001 0.000 0.786 111 A CB 0.195 19.209 19.000 0.024 0.000 1.061 111 A HN 0.390 nan 8.150 nan 0.000 0.503 112 V N 5.284 125.178 119.914 -0.033 0.000 2.443 112 V HA 0.260 4.360 4.120 -0.033 0.000 0.293 112 V C -0.394 175.666 176.094 -0.057 0.000 1.021 112 V CA -0.639 61.624 62.300 -0.061 0.000 0.848 112 V CB 1.406 33.163 31.823 -0.109 0.000 0.998 112 V HN 0.722 nan 8.190 nan 0.000 0.424 113 I N 3.973 124.537 120.570 -0.011 0.000 2.395 113 I HA 0.540 4.690 4.170 -0.033 0.000 0.289 113 I C 0.886 177.011 176.117 0.013 0.000 1.023 113 I CA 0.130 61.477 61.300 0.077 0.000 1.350 113 I CB 1.246 39.311 38.000 0.109 0.000 1.409 113 I HN 0.698 nan 8.210 nan 0.000 0.507 114 G N 6.871 115.694 108.800 0.040 0.000 2.470 114 G HA2 0.672 4.612 3.960 -0.033 0.000 0.320 114 G HA3 0.672 4.612 3.960 -0.033 0.000 0.320 114 G C -0.912 174.194 174.900 0.343 0.000 1.245 114 G CA -0.511 44.612 45.100 0.039 0.000 0.935 114 G HN 0.445 nan 8.290 nan 0.000 0.476 115 L N 1.887 123.346 121.223 0.393 0.000 2.317 115 L HA 0.508 4.828 4.340 -0.033 0.000 0.281 115 L C -0.407 176.592 176.870 0.216 0.000 1.024 115 L CA -1.130 53.878 54.840 0.280 0.000 0.810 115 L CB 2.311 44.472 42.059 0.170 0.000 1.240 115 L HN 0.175 nan 8.230 nan 0.000 0.427 116 V N 3.981 123.967 119.914 0.119 0.000 2.250 116 V HA 0.256 4.356 4.120 -0.033 0.000 0.268 116 V C -2.129 173.930 176.094 -0.058 0.000 1.043 116 V CA -1.512 60.786 62.300 -0.004 0.000 0.814 116 V CB 0.974 32.804 31.823 0.013 0.000 1.072 116 V HN 0.578 nan 8.190 nan 0.000 0.451 117 P HA 0.214 nan 4.420 nan 0.000 0.276 117 P C 0.064 177.257 177.300 -0.179 0.000 1.235 117 P CA -0.061 62.808 63.100 -0.385 0.000 0.772 117 P CB 1.449 32.543 31.700 -1.010 0.000 0.871 118 C N 2.018 121.385 119.300 0.112 0.000 3.911 118 C HA 0.385 4.825 4.460 -0.033 0.000 0.318 118 C C 1.257 176.478 174.990 0.386 0.000 1.643 118 C CA -0.006 59.135 59.018 0.204 0.000 1.845 118 C CB -0.320 27.542 27.740 0.204 0.000 2.981 118 C HN 0.597 nan 8.230 nan 0.000 0.656 119 A N 1.044 124.135 122.820 0.452 0.000 2.386 119 A HA 0.561 4.861 4.320 -0.033 0.000 0.246 119 A C 0.201 177.918 177.584 0.221 0.000 1.089 119 A CA 0.505 52.665 52.037 0.205 0.000 0.790 119 A CB 0.178 19.035 19.000 -0.238 0.000 1.042 119 A HN 0.423 nan 8.150 nan 0.000 0.497 120 S N -0.363 115.469 115.700 0.221 0.000 2.668 120 S HA 0.557 5.008 4.470 -0.033 0.000 0.277 120 S C 0.053 174.690 174.600 0.062 0.000 1.170 120 S CA 0.000 58.282 58.200 0.137 0.000 0.994 120 S CB 0.683 63.971 63.200 0.147 0.000 1.051 120 S HN 1.583 nan 8.310 nan 0.000 0.484 121 G N 1.627 110.408 108.800 -0.031 0.000 2.491 121 G HA2 0.457 4.397 3.960 -0.033 0.000 0.242 121 G HA3 0.457 4.397 3.960 -0.033 0.000 0.242 121 G C 1.141 176.029 174.900 -0.020 0.000 1.266 121 G CA 0.286 45.344 45.100 -0.070 0.000 0.844 121 G HN 1.914 nan 8.290 nan 0.000 0.571 122 G N 0.239 109.030 108.800 -0.015 0.000 2.143 122 G HA2 -0.115 3.825 3.960 -0.033 0.000 0.248 122 G HA3 -0.115 3.825 3.960 -0.033 0.000 0.248 122 G C 0.502 175.435 174.900 0.055 0.000 0.991 122 G CA 1.039 46.145 45.100 0.010 0.000 0.689 122 G HN 1.793 nan 8.290 nan 0.000 0.522 123 T N -1.620 113.001 114.554 0.111 0.000 2.795 123 T HA 0.847 5.177 4.350 -0.033 0.000 0.282 123 T C 0.378 175.238 174.700 0.267 0.000 0.980 123 T CA 0.382 62.602 62.100 0.200 0.000 1.012 123 T CB 2.283 71.338 68.868 0.313 0.000 0.936 123 T HN 1.608 nan 8.240 nan 0.000 0.457 124 A N 3.028 125.995 122.820 0.246 0.000 2.257 124 A HA 0.620 4.920 4.320 -0.033 0.000 0.289 124 A C 1.335 179.176 177.584 0.427 0.000 1.095 124 A CA -1.005 51.202 52.037 0.284 0.000 0.836 124 A CB 0.148 19.270 19.000 0.204 0.000 1.111 124 A HN 1.060 nan 8.150 nan 0.000 0.497 125 I N -0.105 120.720 120.570 0.425 0.000 2.614 125 I HA -0.196 3.954 4.170 -0.033 0.000 0.258 125 I C 2.427 178.757 176.117 0.355 0.000 1.189 125 I CA 1.665 63.243 61.300 0.462 0.000 1.462 125 I CB -0.096 38.059 38.000 0.258 0.000 1.092 125 I HN 0.907 nan 8.210 nan 0.000 0.442 126 K N 0.380 120.921 120.400 0.234 0.000 2.281 126 K HA -0.205 4.095 4.320 -0.033 0.000 0.203 126 K C 1.215 177.897 176.600 0.136 0.000 1.046 126 K CA 1.604 57.981 56.287 0.151 0.000 0.938 126 K CB -0.438 32.129 32.500 0.111 0.000 0.737 126 K HN 0.447 nan 8.250 nan 0.000 0.458 127 E N -0.392 119.905 120.200 0.161 0.000 2.502 127 E HA -0.065 4.265 4.350 -0.033 0.000 0.194 127 E C 0.018 176.521 176.600 -0.162 0.000 1.062 127 E CA 0.325 56.711 56.400 -0.024 0.000 0.867 127 E CB 0.003 29.645 29.700 -0.097 0.000 0.888 127 E HN 0.505 nan 8.360 nan 0.000 0.510 128 W N 1.409 122.798 121.300 0.148 0.000 2.818 128 W HA 0.181 4.866 4.660 0.041 0.000 0.403 128 W C 0.257 176.822 176.519 0.077 0.000 0.991 128 W CA -0.599 56.865 57.345 0.199 0.000 1.925 128 W CB 0.726 30.370 29.460 0.307 0.000 1.166 128 W HN -0.195 nan 8.180 nan 0.000 0.605 129 E N 1.309 121.579 120.200 0.117 0.000 2.418 129 E HA 0.001 4.331 4.350 -0.033 0.000 0.261 129 E C 0.455 176.856 176.600 -0.332 0.000 1.070 129 E CA -0.199 56.148 56.400 -0.088 0.000 0.931 129 E CB 0.572 30.230 29.700 -0.070 0.000 0.954 129 E HN 0.098 nan 8.360 nan 0.000 0.439 130 R N 0.034 120.151 120.500 -0.639 0.000 2.585 130 R HA 0.075 4.395 4.340 -0.033 0.000 0.275 130 R C 1.034 177.130 176.300 -0.341 0.000 1.018 130 R CA 1.307 56.829 56.100 -0.963 0.000 1.072 130 R CB -0.064 29.830 30.300 -0.677 0.000 0.953 130 R HN 0.732 nan 8.270 nan 0.000 0.419 131 G N 2.115 110.840 108.800 -0.126 0.000 2.241 131 G HA2 -0.344 3.596 3.960 -0.033 0.000 0.244 131 G HA3 -0.344 3.596 3.960 -0.033 0.000 0.244 131 G C 0.028 174.951 174.900 0.038 0.000 0.998 131 G CA 0.291 45.391 45.100 0.001 0.000 0.621 131 G HN 0.904 nan 8.290 nan 0.000 0.519 132 S N -0.211 115.510 115.700 0.035 0.000 2.600 132 S HA 0.442 4.892 4.470 -0.033 0.000 0.265 132 S C 1.272 175.906 174.600 0.058 0.000 1.325 132 S CA 0.613 58.834 58.200 0.035 0.000 1.002 132 S CB 1.131 64.329 63.200 -0.003 0.000 0.921 132 S HN 0.553 nan 8.310 nan 0.000 0.554 133 H N 1.505 120.542 119.070 -0.055 0.000 2.289 133 H HA -0.119 4.420 4.556 -0.029 0.000 0.296 133 H C 1.540 176.797 175.328 -0.117 0.000 1.091 133 H CA 2.470 58.473 56.048 -0.074 0.000 1.274 133 H CB -0.227 29.477 29.762 -0.097 0.000 1.364 133 H HN 0.664 nan 8.280 nan 0.000 0.490 134 L N -0.452 120.520 121.223 -0.418 0.000 2.109 134 L HA -0.177 4.143 4.340 -0.033 0.000 0.207 134 L C 2.694 179.345 176.870 -0.365 0.000 1.086 134 L CA 1.178 55.597 54.840 -0.701 0.000 0.760 134 L CB -0.603 40.664 42.059 -1.320 0.000 0.910 134 L HN 0.281 nan 8.230 nan 0.000 0.437 135 Y N 1.015 121.190 120.300 -0.207 0.000 2.163 135 Y HA -0.207 4.325 4.550 -0.029 0.000 0.288 135 Y C 2.601 178.516 175.900 0.025 0.000 1.136 135 Y CA 1.470 59.628 58.100 0.097 0.000 1.147 135 Y CB 0.082 38.614 38.460 0.120 0.000 0.987 135 Y HN 0.088 nan 8.280 nan 0.000 0.509 136 E N 0.506 120.778 120.200 0.120 0.000 2.153 136 E HA -0.232 4.098 4.350 -0.033 0.000 0.194 136 E C 2.241 178.776 176.600 -0.109 0.000 0.988 136 E CA 1.180 57.593 56.400 0.021 0.000 0.811 136 E CB -0.417 29.326 29.700 0.071 0.000 0.746 136 E HN 0.524 nan 8.360 nan 0.000 0.466 137 R N 0.485 120.867 120.500 -0.196 0.000 2.081 137 R HA -0.061 4.260 4.340 -0.033 0.000 0.235 137 R C 2.421 178.650 176.300 -0.120 0.000 1.131 137 R CA 1.451 57.432 56.100 -0.198 0.000 0.960 137 R CB -0.215 29.884 30.300 -0.335 0.000 0.856 137 R HN 0.149 nan 8.270 nan 0.000 0.436 138 M N 0.149 119.700 119.600 -0.081 0.000 2.086 138 M HA -0.150 4.310 4.480 -0.033 0.000 0.261 138 M C 1.825 178.044 176.300 -0.134 0.000 1.067 138 M CA 1.620 56.901 55.300 -0.031 0.000 1.116 138 M CB 0.114 32.774 32.600 0.101 0.000 1.348 138 M HN 0.094 nan 8.290 nan 0.000 0.407 139 V N 0.683 120.451 119.914 -0.244 0.000 2.307 139 V HA -0.277 3.823 4.120 -0.033 0.000 0.245 139 V C 2.359 178.381 176.094 -0.119 0.000 1.045 139 V CA 2.164 64.334 62.300 -0.216 0.000 1.024 139 V CB -0.850 30.816 31.823 -0.261 0.000 0.651 139 V HN 0.537 nan 8.190 nan 0.000 0.449 140 K N 0.131 120.471 120.400 -0.100 0.000 2.032 140 K HA -0.203 4.097 4.320 -0.033 0.000 0.209 140 K C 2.387 178.940 176.600 -0.079 0.000 1.048 140 K CA 1.632 57.875 56.287 -0.073 0.000 0.927 140 K CB -0.137 32.324 32.500 -0.064 0.000 0.712 140 K HN 0.332 nan 8.250 nan 0.000 0.441 141 R N -0.318 120.128 120.500 -0.090 0.000 2.120 141 R HA -0.068 4.252 4.340 -0.033 0.000 0.234 141 R C 2.283 178.530 176.300 -0.089 0.000 1.123 141 R CA 1.744 57.782 56.100 -0.103 0.000 0.975 141 R CB -0.284 29.953 30.300 -0.105 0.000 0.866 141 R HN 0.264 nan 8.270 nan 0.000 0.446 142 T N 0.966 115.478 114.554 -0.071 0.000 2.777 142 T HA -0.090 4.240 4.350 -0.033 0.000 0.266 142 T C 1.525 176.204 174.700 -0.034 0.000 1.040 142 T CA 1.014 63.086 62.100 -0.047 0.000 1.141 142 T CB -0.040 68.792 68.868 -0.061 0.000 0.868 142 T HN 0.223 nan 8.240 nan 0.000 0.444 143 E N 1.315 121.487 120.200 -0.047 0.000 2.077 143 E HA -0.130 4.200 4.350 -0.033 0.000 0.193 143 E C 2.353 178.942 176.600 -0.018 0.000 0.989 143 E CA 0.881 57.262 56.400 -0.031 0.000 0.800 143 E CB -0.228 29.450 29.700 -0.037 0.000 0.746 143 E HN 0.510 nan 8.360 nan 0.000 0.452 144 E N 0.806 120.983 120.200 -0.039 0.000 2.085 144 E HA -0.141 4.189 4.350 -0.033 0.000 0.194 144 E C 2.167 178.764 176.600 -0.006 0.000 0.994 144 E CA 1.353 57.727 56.400 -0.044 0.000 0.801 144 E CB -0.390 29.251 29.700 -0.100 0.000 0.743 144 E HN 0.275 nan 8.360 nan 0.000 0.453 145 S N 0.848 116.550 115.700 0.003 0.000 2.419 145 S HA -0.114 4.336 4.470 -0.033 0.000 0.233 145 S C 1.833 176.607 174.600 0.288 0.000 1.016 145 S CA 0.689 59.003 58.200 0.191 0.000 0.974 145 S CB -0.232 63.089 63.200 0.201 0.000 0.786 145 S HN 0.187 nan 8.310 nan 0.000 0.492 146 R N 1.031 121.608 120.500 0.128 0.000 2.276 146 R HA 0.205 4.526 4.340 -0.033 0.000 0.203 146 R C 2.123 178.472 176.300 0.083 0.000 1.017 146 R CA 0.696 56.848 56.100 0.085 0.000 1.010 146 R CB -0.147 30.170 30.300 0.029 0.000 0.900 146 R HN 0.465 nan 8.270 nan 0.000 0.469 147 K N 0.474 120.935 120.400 0.101 0.000 2.283 147 K HA -0.117 4.183 4.320 -0.033 0.000 0.202 147 K C 2.087 178.741 176.600 0.091 0.000 1.048 147 K CA 1.360 57.694 56.287 0.078 0.000 0.948 147 K CB -0.155 32.385 32.500 0.067 0.000 0.742 147 K HN 0.382 nan 8.250 nan 0.000 0.458 148 C N -1.109 118.278 119.300 0.145 0.000 2.522 148 C HA 0.303 4.743 4.460 -0.033 0.000 0.271 148 C C 1.582 176.583 174.990 0.017 0.000 1.425 148 C CA -0.031 59.042 59.018 0.092 0.000 1.751 148 C CB -1.027 26.769 27.740 0.094 0.000 1.775 148 C HN 0.615 nan 8.230 nan 0.000 0.557 149 G N -0.188 108.623 108.800 0.019 0.000 2.195 149 G HA2 0.046 3.986 3.960 -0.033 0.000 0.224 149 G HA3 0.046 3.986 3.960 -0.033 0.000 0.224 149 G C 0.481 175.364 174.900 -0.028 0.000 0.990 149 G CA 0.094 45.190 45.100 -0.007 0.000 0.639 149 G HN 1.209 nan 8.290 nan 0.000 0.514 150 G N -0.127 108.648 108.800 -0.042 0.000 2.594 150 G HA2 0.479 4.419 3.960 -0.033 0.000 0.243 150 G HA3 0.479 4.419 3.960 -0.033 0.000 0.243 150 G C -0.136 174.730 174.900 -0.057 0.000 1.229 150 G CA 0.004 45.059 45.100 -0.075 0.000 0.843 150 G HN 0.421 nan 8.290 nan 0.000 0.578 151 E N -0.105 120.046 120.200 -0.082 0.000 2.204 151 E HA 0.196 4.526 4.350 -0.033 0.000 0.276 151 E C -0.117 176.400 176.600 -0.139 0.000 0.974 151 E CA -0.772 55.577 56.400 -0.085 0.000 0.815 151 E CB 1.693 31.350 29.700 -0.072 0.000 1.119 151 E HN 0.153 nan 8.360 nan 0.000 0.393 152 I N 3.961 124.454 120.570 -0.128 0.000 2.421 152 I HA -0.000 4.150 4.170 -0.033 0.000 0.291 152 I C 1.141 177.118 176.117 -0.234 0.000 1.089 152 I CA 0.196 61.387 61.300 -0.182 0.000 1.354 152 I CB 0.292 38.221 38.000 -0.119 0.000 1.413 152 I HN 0.392 nan 8.210 nan 0.000 0.513 153 K N 4.580 124.719 120.400 -0.435 0.000 2.242 153 K HA 0.398 4.698 4.320 -0.033 0.000 0.200 153 K C 0.495 176.972 176.600 -0.206 0.000 1.050 153 K CA 0.453 56.527 56.287 -0.355 0.000 0.981 153 K CB 0.605 32.703 32.500 -0.670 0.000 0.795 153 K HN 0.725 nan 8.250 nan 0.000 0.477 154 A N 0.029 122.685 122.820 -0.274 0.000 2.586 154 A HA 0.519 4.820 4.320 -0.033 0.000 0.291 154 A C -1.500 176.060 177.584 -0.039 0.000 1.062 154 A CA -0.672 51.322 52.037 -0.072 0.000 0.666 154 A CB 1.231 20.313 19.000 0.137 0.000 1.281 154 A HN -0.151 nan 8.150 nan 0.000 0.421 155 V N 1.443 121.339 119.914 -0.029 0.000 2.417 155 V HA 0.491 4.592 4.120 -0.033 0.000 0.291 155 V C -0.441 175.670 176.094 0.029 0.000 1.024 155 V CA -0.347 61.954 62.300 0.002 0.000 0.861 155 V CB 1.303 33.117 31.823 -0.014 0.000 0.985 155 V HN 0.662 nan 8.190 nan 0.000 0.436 156 L N 4.920 126.149 121.223 0.011 0.000 2.282 156 L HA 0.537 4.857 4.340 -0.033 0.000 0.288 156 L C -0.721 176.220 176.870 0.118 0.000 1.033 156 L CA -0.239 54.596 54.840 -0.008 0.000 0.807 156 L CB 1.415 43.343 42.059 -0.218 0.000 1.209 156 L HN 0.683 nan 8.230 nan 0.000 0.423 157 W N 5.226 126.487 121.300 -0.065 0.000 2.683 157 W HA 0.331 4.965 4.660 -0.043 0.000 0.329 157 W C -2.210 174.330 176.519 0.036 0.000 1.037 157 W CA -0.578 56.731 57.345 -0.060 0.000 1.232 157 W CB 1.913 31.324 29.460 -0.082 0.000 1.390 157 W HN 0.398 nan 8.180 nan 0.000 0.465 158 Y N 7.212 127.116 120.300 -0.661 0.000 2.333 158 Y HA 0.366 4.852 4.550 -0.107 0.000 0.324 158 Y C -1.226 174.226 175.900 -0.748 0.000 1.033 158 Y CA -0.756 57.038 58.100 -0.510 0.000 1.224 158 Y CB 0.978 39.263 38.460 -0.292 0.000 1.120 158 Y HN 0.562 nan 8.280 nan 0.000 0.457 159 Q N 2.835 122.421 119.800 -0.356 0.000 2.522 159 Q HA 0.575 4.895 4.340 -0.033 0.000 0.285 159 Q C -0.435 175.554 176.000 -0.018 0.000 0.982 159 Q CA 0.254 55.814 55.803 -0.406 0.000 0.805 159 Q CB 1.899 30.096 28.738 -0.902 0.000 1.457 159 Q HN 0.940 nan 8.270 nan 0.000 0.394 160 G N 1.780 110.576 108.800 -0.007 0.000 2.672 160 G HA2 -0.161 3.779 3.960 -0.033 0.000 0.197 160 G HA3 -0.161 3.779 3.960 -0.033 0.000 0.197 160 G C 0.257 175.119 174.900 -0.064 0.000 0.995 160 G CA 0.407 45.479 45.100 -0.047 0.000 0.754 160 G HN 0.523 nan 8.290 nan 0.000 0.505 161 E N 1.248 121.411 120.200 -0.060 0.000 2.204 161 E HA 0.055 4.385 4.350 -0.033 0.000 0.195 161 E C 2.293 178.883 176.600 -0.017 0.000 0.990 161 E CA 1.408 57.772 56.400 -0.061 0.000 0.821 161 E CB -0.054 29.580 29.700 -0.109 0.000 0.750 161 E HN 0.376 nan 8.360 nan 0.000 0.477 162 S N 0.343 116.057 115.700 0.023 0.000 2.562 162 S HA -0.018 4.432 4.470 -0.033 0.000 0.221 162 S C 0.745 175.407 174.600 0.103 0.000 0.975 162 S CA 0.314 58.552 58.200 0.063 0.000 0.918 162 S CB 0.129 63.382 63.200 0.089 0.000 0.772 162 S HN 0.254 nan 8.310 nan 0.000 0.531 163 D N 1.212 121.679 120.400 0.113 0.000 2.349 163 D HA 0.052 4.672 4.640 -0.033 0.000 0.214 163 D C 1.606 177.979 176.300 0.122 0.000 1.063 163 D CA 0.360 54.454 54.000 0.157 0.000 0.847 163 D CB 0.614 41.580 40.800 0.277 0.000 0.933 163 D HN 0.417 nan 8.370 nan 0.000 0.513 164 V N -1.748 118.219 119.914 0.088 0.000 3.608 164 V HA 0.079 4.179 4.120 -0.033 0.000 0.269 164 V C 1.905 178.109 176.094 0.184 0.000 1.245 164 V CA 0.364 62.738 62.300 0.125 0.000 1.138 164 V CB -0.537 31.314 31.823 0.046 0.000 0.841 164 V HN 0.043 nan 8.190 nan 0.000 0.451 165 L N 0.294 121.603 121.223 0.145 0.000 2.341 165 L HA 0.296 4.617 4.340 -0.033 0.000 0.214 165 L C 0.813 177.804 176.870 0.202 0.000 1.115 165 L CA 0.914 55.833 54.840 0.131 0.000 0.820 165 L CB -0.030 42.079 42.059 0.083 0.000 0.944 165 L HN 0.358 nan 8.230 nan 0.000 0.452 166 D N -0.418 120.115 120.400 0.222 0.000 2.629 166 D HA 0.149 4.769 4.640 -0.033 0.000 0.250 166 D C 0.589 176.967 176.300 0.130 0.000 1.126 166 D CA -0.380 53.737 54.000 0.195 0.000 0.852 166 D CB 2.357 43.243 40.800 0.144 0.000 1.335 166 D HN -0.032 nan 8.370 nan 0.000 0.518 167 I N 3.726 124.286 120.570 -0.016 0.000 2.335 167 I HA -0.243 3.908 4.170 -0.033 0.000 0.251 167 I C 1.929 177.954 176.117 -0.153 0.000 1.129 167 I CA 1.052 62.086 61.300 -0.445 0.000 1.402 167 I CB 0.003 37.624 38.000 -0.631 0.000 1.069 167 I HN 0.556 nan 8.210 nan 0.000 0.424 168 H N 0.578 119.596 119.070 -0.087 0.000 2.389 168 H HA -0.170 4.366 4.556 -0.033 0.000 0.299 168 H C 1.510 176.837 175.328 -0.002 0.000 1.081 168 H CA 1.881 57.905 56.048 -0.041 0.000 1.345 168 H CB 0.156 29.911 29.762 -0.012 0.000 1.393 168 H HN 0.397 nan 8.280 nan 0.000 0.520 169 D N 0.465 120.919 120.400 0.091 0.000 2.117 169 D HA -0.067 4.553 4.640 -0.033 0.000 0.198 169 D C 2.257 178.607 176.300 0.083 0.000 0.982 169 D CA 1.138 55.191 54.000 0.088 0.000 0.828 169 D CB -0.400 40.496 40.800 0.159 0.000 0.967 169 D HN 0.444 nan 8.370 nan 0.000 0.464 170 A N 1.113 123.964 122.820 0.051 0.000 1.902 170 A HA -0.181 4.120 4.320 -0.033 0.000 0.217 170 A C 1.987 179.584 177.584 0.022 0.000 1.181 170 A CA 1.291 53.362 52.037 0.057 0.000 0.623 170 A CB -0.482 18.528 19.000 0.018 0.000 0.818 170 A HN 0.188 nan 8.150 nan 0.000 0.443 171 E N 0.182 120.336 120.200 -0.076 0.000 2.347 171 E HA -0.083 4.247 4.350 -0.033 0.000 0.196 171 E C 1.837 178.388 176.600 -0.082 0.000 1.008 171 E CA 1.035 57.383 56.400 -0.086 0.000 0.852 171 E CB -0.072 29.551 29.700 -0.129 0.000 0.783 171 E HN 0.778 nan 8.360 nan 0.000 0.505 172 S N -0.746 114.890 115.700 -0.107 0.000 2.556 172 S HA -0.020 4.431 4.470 -0.033 0.000 0.216 172 S C 1.612 176.192 174.600 -0.033 0.000 0.970 172 S CA -0.423 57.708 58.200 -0.114 0.000 0.912 172 S CB -0.186 62.879 63.200 -0.225 0.000 0.790 172 S HN 0.279 nan 8.310 nan 0.000 0.504 173 Y N 3.160 123.436 120.300 -0.040 0.000 2.114 173 Y HA -0.058 4.464 4.550 -0.047 0.000 0.282 173 Y C 2.420 178.324 175.900 0.005 0.000 1.165 173 Y CA 1.647 59.752 58.100 0.008 0.000 1.148 173 Y CB -0.944 37.538 38.460 0.037 0.000 0.972 173 Y HN 0.351 nan 8.280 nan 0.000 0.504 174 G N -0.128 108.736 108.800 0.106 0.000 2.418 174 G HA2 -0.358 3.582 3.960 -0.033 0.000 0.217 174 G HA3 -0.358 3.582 3.960 -0.033 0.000 0.217 174 G C 1.662 176.524 174.900 -0.064 0.000 1.158 174 G CA 0.923 46.048 45.100 0.042 0.000 0.771 174 G HN 0.504 nan 8.290 nan 0.000 0.545 175 N N 0.977 119.635 118.700 -0.070 0.000 2.104 175 N HA -0.149 4.571 4.740 -0.033 0.000 0.190 175 N C 1.887 177.317 175.510 -0.132 0.000 1.024 175 N CA 1.382 54.379 53.050 -0.088 0.000 0.853 175 N CB -0.185 38.257 38.487 -0.076 0.000 1.008 175 N HN 0.161 nan 8.380 nan 0.000 0.424 176 N N 0.924 119.512 118.700 -0.187 0.000 2.142 176 N HA -0.154 4.566 4.740 -0.033 0.000 0.186 176 N C 1.735 177.073 175.510 -0.288 0.000 1.023 176 N CA 0.864 53.780 53.050 -0.225 0.000 0.852 176 N CB -0.470 37.867 38.487 -0.250 0.000 0.998 176 N HN 0.323 nan 8.380 nan 0.000 0.424 177 M N 1.387 120.750 119.600 -0.394 0.000 2.132 177 M HA -0.116 4.344 4.480 -0.033 0.000 0.263 177 M C 1.543 177.704 176.300 -0.232 0.000 1.065 177 M CA 1.493 56.577 55.300 -0.361 0.000 1.122 177 M CB -0.526 31.899 32.600 -0.291 0.000 1.365 177 M HN 0.053 nan 8.290 nan 0.000 0.411 178 D N -0.680 119.625 120.400 -0.158 0.000 2.123 178 D HA -0.246 4.374 4.640 -0.033 0.000 0.196 178 D C 2.159 178.390 176.300 -0.114 0.000 0.992 178 D CA 1.711 55.646 54.000 -0.108 0.000 0.833 178 D CB -0.141 40.613 40.800 -0.076 0.000 0.954 178 D HN 0.434 nan 8.370 nan 0.000 0.455 179 R N -0.543 119.881 120.500 -0.126 0.000 2.075 179 R HA -0.096 4.224 4.340 -0.033 0.000 0.232 179 R C 2.299 178.527 176.300 -0.121 0.000 1.126 179 R CA 0.983 57.014 56.100 -0.114 0.000 0.963 179 R CB -0.404 29.827 30.300 -0.115 0.000 0.858 179 R HN 0.296 nan 8.270 nan 0.000 0.435 180 L N 1.030 122.155 121.223 -0.164 0.000 2.042 180 L HA -0.116 4.205 4.340 -0.033 0.000 0.210 180 L C 1.941 178.735 176.870 -0.126 0.000 1.076 180 L CA 1.726 56.471 54.840 -0.158 0.000 0.749 180 L CB -0.299 41.564 42.059 -0.327 0.000 0.893 180 L HN 0.259 nan 8.230 nan 0.000 0.432 181 I N -0.525 119.941 120.570 -0.172 0.000 2.252 181 I HA -0.288 3.863 4.170 -0.033 0.000 0.245 181 I C 2.577 178.663 176.117 -0.052 0.000 1.102 181 I CA 1.479 62.703 61.300 -0.128 0.000 1.385 181 I CB -0.399 37.524 38.000 -0.129 0.000 1.064 181 I HN 0.327 nan 8.210 nan 0.000 0.414 182 K N 1.000 121.373 120.400 -0.046 0.000 2.057 182 K HA -0.212 4.088 4.320 -0.033 0.000 0.207 182 K C 1.931 178.556 176.600 0.041 0.000 1.049 182 K CA 1.622 57.902 56.287 -0.010 0.000 0.931 182 K CB -0.018 32.461 32.500 -0.034 0.000 0.714 182 K HN 0.249 nan 8.250 nan 0.000 0.440 183 N N 1.081 119.804 118.700 0.038 0.000 2.084 183 N HA -0.151 4.569 4.740 -0.033 0.000 0.190 183 N C 1.922 177.577 175.510 0.241 0.000 1.030 183 N CA 1.170 54.291 53.050 0.119 0.000 0.849 183 N CB -0.327 38.171 38.487 0.018 0.000 1.012 183 N HN 0.186 nan 8.380 nan 0.000 0.423 184 L N 0.799 122.138 121.223 0.193 0.000 2.017 184 L HA -0.106 4.215 4.340 -0.033 0.000 0.208 184 L C 2.467 179.363 176.870 0.044 0.000 1.073 184 L CA 1.126 56.029 54.840 0.105 0.000 0.745 184 L CB -0.254 41.803 42.059 -0.004 0.000 0.894 184 L HN 0.126 nan 8.230 nan 0.000 0.432 185 R N -1.227 119.293 120.500 0.033 0.000 2.096 185 R HA -0.222 4.098 4.340 -0.033 0.000 0.235 185 R C 2.303 178.621 176.300 0.030 0.000 1.127 185 R CA 1.620 57.728 56.100 0.013 0.000 0.968 185 R CB -0.511 29.795 30.300 0.009 0.000 0.861 185 R HN 0.405 nan 8.270 nan 0.000 0.440 186 H N 0.957 120.034 119.070 0.011 0.000 2.299 186 H HA -0.079 4.456 4.556 -0.035 0.000 0.302 186 H C 1.427 176.770 175.328 0.025 0.000 1.078 186 H CA 1.843 57.899 56.048 0.014 0.000 1.323 186 H CB -0.081 29.690 29.762 0.015 0.000 1.381 186 H HN 0.064 nan 8.280 nan 0.000 0.498 187 D N 0.055 120.419 120.400 -0.061 0.000 2.219 187 D HA -0.086 4.534 4.640 -0.033 0.000 0.205 187 D C 1.838 178.066 176.300 -0.121 0.000 0.970 187 D CA 0.887 54.836 54.000 -0.085 0.000 0.851 187 D CB 0.057 40.936 40.800 0.131 0.000 0.943 187 D HN 0.440 nan 8.370 nan 0.000 0.488 188 L N 0.032 121.199 121.223 -0.094 0.000 2.592 188 L HA 0.066 4.386 4.340 -0.033 0.000 0.227 188 L C 0.371 177.181 176.870 -0.099 0.000 1.127 188 L CA -0.204 54.583 54.840 -0.088 0.000 0.884 188 L CB -0.334 41.682 42.059 -0.071 0.000 1.065 188 L HN -0.070 nan 8.230 nan 0.000 0.457 189 N N 1.446 120.063 118.700 -0.139 0.000 2.714 189 N HA -0.225 4.495 4.740 -0.033 0.000 0.253 189 N C -0.798 174.672 175.510 -0.067 0.000 1.024 189 N CA 0.643 53.624 53.050 -0.115 0.000 0.726 189 N CB -1.123 37.299 38.487 -0.108 0.000 0.908 189 N HN 0.331 nan 8.380 nan 0.000 0.542 190 L N 0.539 121.729 121.223 -0.056 0.000 2.470 190 L HA 0.339 4.659 4.340 -0.033 0.000 0.253 190 L C -1.384 175.468 176.870 -0.030 0.000 1.163 190 L CA -1.460 53.354 54.840 -0.043 0.000 0.932 190 L CB 1.561 43.588 42.059 -0.054 0.000 1.213 190 L HN -0.021 nan 8.230 nan 0.000 0.485 191 P HA -0.113 nan 4.420 nan 0.000 0.222 191 P C 1.001 178.298 177.300 -0.005 0.000 1.147 191 P CA 0.916 64.015 63.100 -0.001 0.000 0.790 191 P CB 0.295 32.000 31.700 0.008 0.000 0.780 192 S N -1.755 113.937 115.700 -0.013 0.000 2.602 192 S HA 0.180 4.630 4.470 -0.033 0.000 0.240 192 S C 0.469 175.039 174.600 -0.051 0.000 0.992 192 S CA -0.647 57.546 58.200 -0.012 0.000 0.971 192 S CB -0.946 62.260 63.200 0.010 0.000 0.855 192 S HN -0.074 nan 8.310 nan 0.000 0.481 193 L N 3.575 124.758 121.223 -0.067 0.000 2.660 193 L HA 0.323 4.643 4.340 -0.033 0.000 0.272 193 L C -2.735 174.028 176.870 -0.179 0.000 1.194 193 L CA -1.425 53.348 54.840 -0.111 0.000 0.945 193 L CB -0.390 41.614 42.059 -0.091 0.000 1.212 193 L HN 0.009 nan 8.230 nan 0.000 0.490 194 P HA 0.125 nan 4.420 nan 0.000 0.265 194 P C -0.943 176.177 177.300 -0.299 0.000 1.193 194 P CA 0.269 63.008 63.100 -0.603 0.000 0.765 194 P CB 0.439 31.371 31.700 -1.280 0.000 0.823 195 I N 4.602 125.072 120.570 -0.166 0.000 2.436 195 I HA 0.391 4.542 4.170 -0.033 0.000 0.289 195 I C 0.115 176.273 176.117 0.069 0.000 1.010 195 I CA -0.593 60.683 61.300 -0.040 0.000 1.098 195 I CB 1.408 39.381 38.000 -0.044 0.000 1.266 195 I HN 0.248 nan 8.210 nan 0.000 0.434 196 I N 6.173 126.810 120.570 0.111 0.000 2.382 196 I HA 0.283 4.433 4.170 -0.033 0.000 0.285 196 I C 0.026 176.231 176.117 0.148 0.000 1.007 196 I CA -0.532 60.870 61.300 0.170 0.000 1.142 196 I CB 1.559 39.687 38.000 0.213 0.000 1.289 196 I HN 0.609 nan 8.210 nan 0.000 0.453 197 Q N 5.418 125.311 119.800 0.155 0.000 2.240 197 Q HA 0.811 5.131 4.340 -0.033 0.000 0.260 197 Q C -1.338 174.709 176.000 0.078 0.000 1.018 197 Q CA -0.974 54.954 55.803 0.208 0.000 0.898 197 Q CB 2.628 31.537 28.738 0.286 0.000 1.301 197 Q HN 0.345 nan 8.270 nan 0.000 0.469 198 V N 0.838 120.757 119.914 0.008 0.000 2.487 198 V HA 0.594 4.694 4.120 -0.033 0.000 0.298 198 V C -0.476 175.526 176.094 -0.154 0.000 1.028 198 V CA -0.846 61.321 62.300 -0.221 0.000 0.860 198 V CB 1.365 32.749 31.823 -0.733 0.000 0.991 198 V HN 0.915 nan 8.190 nan 0.000 0.427 199 A N 6.342 129.091 122.820 -0.118 0.000 2.404 199 A HA 0.601 4.901 4.320 -0.033 0.000 0.273 199 A C 0.266 177.795 177.584 -0.093 0.000 1.144 199 A CA -0.321 51.676 52.037 -0.066 0.000 0.806 199 A CB -0.180 18.796 19.000 -0.040 0.000 1.080 199 A HN 0.975 nan 8.150 nan 0.000 0.509 200 I N 0.285 120.836 120.570 -0.031 0.000 2.813 200 I HA 0.325 4.475 4.170 -0.033 0.000 0.287 200 I C 1.032 177.163 176.117 0.023 0.000 1.196 200 I CA 0.302 61.636 61.300 0.058 0.000 1.421 200 I CB 0.763 38.797 38.000 0.057 0.000 1.365 200 I HN 0.528 nan 8.210 nan 0.000 0.591 201 A N 4.032 126.894 122.820 0.069 0.000 2.169 201 A HA 0.307 4.607 4.320 -0.033 0.000 0.210 201 A C 0.907 178.493 177.584 0.003 0.000 1.168 201 A CA 0.747 52.801 52.037 0.029 0.000 0.813 201 A CB -0.383 18.649 19.000 0.053 0.000 0.861 201 A HN 0.961 nan 8.150 nan 0.000 0.481 202 S N -4.484 111.211 115.700 -0.009 0.000 2.615 202 S HA 0.646 5.096 4.470 -0.033 0.000 0.269 202 S C 0.265 174.824 174.600 -0.069 0.000 1.161 202 S CA 0.268 58.438 58.200 -0.050 0.000 0.817 202 S CB 1.144 64.292 63.200 -0.086 0.000 1.131 202 S HN 1.623 nan 8.310 nan 0.000 0.467 203 G N -0.575 108.175 108.800 -0.083 0.000 2.813 203 G HA2 0.445 4.385 3.960 -0.033 0.000 0.194 203 G HA3 0.445 4.385 3.960 -0.033 0.000 0.194 203 G C 1.358 176.218 174.900 -0.066 0.000 1.010 203 G CA 0.781 45.831 45.100 -0.082 0.000 0.771 203 G HN 2.518 nan 8.290 nan 0.000 0.485 204 G N -0.134 108.628 108.800 -0.063 0.000 2.598 204 G HA2 0.374 4.314 3.960 -0.033 0.000 0.244 204 G HA3 0.374 4.314 3.960 -0.033 0.000 0.244 204 G C 1.690 176.535 174.900 -0.093 0.000 1.302 204 G CA 1.514 46.570 45.100 -0.073 0.000 0.903 204 G HN 2.507 nan 8.290 nan 0.000 0.575 205 G N -1.472 107.239 108.800 -0.148 0.000 2.614 205 G HA2 -0.132 3.809 3.960 -0.033 0.000 0.303 205 G HA3 -0.132 3.809 3.960 -0.033 0.000 0.303 205 G C 0.575 175.282 174.900 -0.322 0.000 1.270 205 G CA 1.383 46.326 45.100 -0.262 0.000 0.988 205 G HN 1.851 nan 8.290 nan 0.000 0.551 206 Y N 1.095 121.392 120.300 -0.004 0.000 2.881 206 Y HA 0.456 4.985 4.550 -0.035 0.000 0.369 206 Y C 2.156 178.043 175.900 -0.022 0.000 1.066 206 Y CA 0.276 58.373 58.100 -0.005 0.000 1.616 206 Y CB -0.406 38.059 38.460 0.008 0.000 1.436 206 Y HN 0.525 nan 8.280 nan 0.000 0.505 207 I N -0.284 120.309 120.570 0.039 0.000 2.194 207 I HA -0.368 3.782 4.170 -0.033 0.000 0.246 207 I C 1.530 177.656 176.117 0.015 0.000 1.093 207 I CA 1.769 63.073 61.300 0.006 0.000 1.355 207 I CB 0.225 38.211 38.000 -0.023 0.000 1.046 207 I HN 0.248 nan 8.210 nan 0.000 0.413 208 D N 0.895 121.316 120.400 0.036 0.000 2.144 208 D HA -0.181 4.439 4.640 -0.033 0.000 0.199 208 D C 2.161 178.486 176.300 0.042 0.000 0.984 208 D CA 1.178 55.199 54.000 0.034 0.000 0.834 208 D CB -0.122 40.702 40.800 0.040 0.000 0.955 208 D HN 0.434 nan 8.370 nan 0.000 0.465 209 K N 0.310 120.756 120.400 0.077 0.000 2.057 209 K HA -0.062 4.238 4.320 -0.033 0.000 0.207 209 K C 2.181 178.797 176.600 0.026 0.000 1.049 209 K CA 0.551 56.873 56.287 0.057 0.000 0.931 209 K CB -0.015 32.523 32.500 0.063 0.000 0.714 209 K HN -0.019 nan 8.250 nan 0.000 0.440 210 V N 1.346 121.253 119.914 -0.012 0.000 2.358 210 V HA -0.232 3.868 4.120 -0.033 0.000 0.246 210 V C 2.207 178.231 176.094 -0.117 0.000 1.047 210 V CA 1.632 63.847 62.300 -0.143 0.000 1.035 210 V CB -0.443 31.216 31.823 -0.273 0.000 0.658 210 V HN 0.272 nan 8.190 nan 0.000 0.452 211 R N -0.169 120.293 120.500 -0.063 0.000 2.081 211 R HA -0.211 4.109 4.340 -0.033 0.000 0.235 211 R C 2.397 178.698 176.300 0.002 0.000 1.131 211 R CA 1.792 57.873 56.100 -0.032 0.000 0.960 211 R CB -0.336 29.952 30.300 -0.020 0.000 0.856 211 R HN 0.647 nan 8.270 nan 0.000 0.436 212 E N 0.638 120.846 120.200 0.014 0.000 2.085 212 E HA -0.210 4.120 4.350 -0.033 0.000 0.194 212 E C 1.894 178.521 176.600 0.045 0.000 0.994 212 E CA 1.257 57.674 56.400 0.027 0.000 0.801 212 E CB -0.023 29.694 29.700 0.029 0.000 0.743 212 E HN 0.377 nan 8.360 nan 0.000 0.453 213 A N 0.672 123.532 122.820 0.066 0.000 1.898 213 A HA -0.232 4.068 4.320 -0.033 0.000 0.216 213 A C 2.082 179.747 177.584 0.136 0.000 1.181 213 A CA 1.623 53.732 52.037 0.119 0.000 0.620 213 A CB -0.495 18.637 19.000 0.220 0.000 0.819 213 A HN 0.334 nan 8.150 nan 0.000 0.442 214 Q N -0.523 119.352 119.800 0.126 0.000 2.046 214 Q HA -0.039 4.281 4.340 -0.033 0.000 0.200 214 Q C 2.039 178.089 176.000 0.084 0.000 0.975 214 Q CA 1.464 57.347 55.803 0.134 0.000 0.836 214 Q CB -0.284 28.511 28.738 0.095 0.000 0.896 214 Q HN 0.646 nan 8.270 nan 0.000 0.428 215 L N -0.471 120.783 121.223 0.052 0.000 2.217 215 L HA -0.031 4.289 4.340 -0.033 0.000 0.211 215 L C 2.089 178.982 176.870 0.038 0.000 1.107 215 L CA 0.833 55.695 54.840 0.037 0.000 0.783 215 L CB -0.234 41.839 42.059 0.022 0.000 0.919 215 L HN 0.299 nan 8.230 nan 0.000 0.442 216 G N -0.722 108.104 108.800 0.043 0.000 2.939 216 G HA2 0.018 3.958 3.960 -0.033 0.000 0.210 216 G HA3 0.018 3.958 3.960 -0.033 0.000 0.210 216 G C 0.482 175.405 174.900 0.038 0.000 1.160 216 G CA -0.328 44.794 45.100 0.036 0.000 0.770 216 G HN 0.038 nan 8.290 nan 0.000 0.543 217 L N 1.309 122.561 121.223 0.049 0.000 2.513 217 L HA 0.296 4.616 4.340 -0.033 0.000 0.272 217 L C -0.102 176.789 176.870 0.035 0.000 1.187 217 L CA 0.247 55.112 54.840 0.041 0.000 0.895 217 L CB 0.470 42.559 42.059 0.049 0.000 1.147 217 L HN -0.051 nan 8.230 nan 0.000 0.483 218 K N 6.908 127.323 120.400 0.026 0.000 2.521 218 K HA 0.609 4.909 4.320 -0.033 0.000 0.248 218 K C -1.387 175.227 176.600 0.023 0.000 0.978 218 K CA -0.326 55.976 56.287 0.026 0.000 0.947 218 K CB 1.054 33.566 32.500 0.020 0.000 1.165 218 K HN 0.506 nan 8.250 nan 0.000 0.445 219 L N 0.757 121.999 121.223 0.032 0.000 2.434 219 L HA 0.337 4.657 4.340 -0.033 0.000 0.260 219 L C -0.043 176.856 176.870 0.049 0.000 0.983 219 L CA -1.027 53.830 54.840 0.029 0.000 0.820 219 L CB 2.212 44.281 42.059 0.016 0.000 1.361 219 L HN 0.436 nan 8.230 nan 0.000 0.410 220 S N 1.427 117.155 115.700 0.046 0.000 2.558 220 S HA 0.019 4.469 4.470 -0.033 0.000 0.293 220 S C 0.715 175.375 174.600 0.100 0.000 1.292 220 S CA 0.241 58.482 58.200 0.068 0.000 1.063 220 S CB -0.213 63.018 63.200 0.051 0.000 0.831 220 S HN 0.779 nan 8.310 nan 0.000 0.499 221 N N 1.112 119.921 118.700 0.181 0.000 2.708 221 N HA -0.149 4.571 4.740 -0.033 0.000 0.249 221 N C -1.086 174.566 175.510 0.237 0.000 1.097 221 N CA 1.010 54.250 53.050 0.318 0.000 0.710 221 N CB -1.448 37.141 38.487 0.171 0.000 1.032 221 N HN 0.303 nan 8.380 nan 0.000 0.551 222 V N -0.079 119.959 119.914 0.206 0.000 2.487 222 V HA 0.651 4.751 4.120 -0.033 0.000 0.298 222 V C 0.379 176.590 176.094 0.196 0.000 1.028 222 V CA -0.759 61.641 62.300 0.167 0.000 0.860 222 V CB 2.398 34.266 31.823 0.075 0.000 0.991 222 V HN -0.100 nan 8.190 nan 0.000 0.427 223 V N 3.489 123.541 119.914 0.231 0.000 2.914 223 V HA 0.528 4.629 4.120 -0.033 0.000 0.314 223 V C -0.699 175.477 176.094 0.136 0.000 1.084 223 V CA -0.539 61.865 62.300 0.174 0.000 0.963 223 V CB 2.335 34.274 31.823 0.193 0.000 1.025 223 V HN 0.998 nan 8.190 nan 0.000 0.432 224 C N 4.681 124.035 119.300 0.090 0.000 2.340 224 C HA 0.789 5.229 4.460 -0.033 0.000 0.323 224 C C -0.250 174.763 174.990 0.039 0.000 1.260 224 C CA -0.318 58.741 59.018 0.068 0.000 1.464 224 C CB 0.452 28.226 27.740 0.058 0.000 2.156 224 C HN 0.697 nan 8.230 nan 0.000 0.476 225 V N 5.123 125.048 119.914 0.018 0.000 2.716 225 V HA 0.403 4.503 4.120 -0.033 0.000 0.304 225 V C -0.096 175.964 176.094 -0.057 0.000 1.053 225 V CA -0.067 62.226 62.300 -0.011 0.000 0.984 225 V CB 1.778 33.595 31.823 -0.010 0.000 1.021 225 V HN 0.846 nan 8.190 nan 0.000 0.467 226 D N 2.146 122.515 120.400 -0.053 0.000 2.303 226 D HA 0.525 5.145 4.640 -0.033 0.000 0.236 226 D C 0.415 176.661 176.300 -0.090 0.000 1.068 226 D CA -0.300 53.659 54.000 -0.067 0.000 0.830 226 D CB 2.033 42.812 40.800 -0.035 0.000 1.109 226 D HN 0.567 nan 8.370 nan 0.000 0.496 227 A N 4.319 127.058 122.820 -0.136 0.000 2.251 227 A HA 0.033 4.333 4.320 -0.033 0.000 0.209 227 A C 1.109 178.666 177.584 -0.045 0.000 1.187 227 A CA -0.082 51.884 52.037 -0.118 0.000 0.823 227 A CB -0.228 18.649 19.000 -0.206 0.000 0.846 227 A HN 0.487 nan 8.150 nan 0.000 0.486 228 K N 0.098 120.475 120.400 -0.037 0.000 2.484 228 K HA 0.259 4.559 4.320 -0.033 0.000 0.280 228 K C 1.149 177.744 176.600 -0.008 0.000 1.013 228 K CA 1.018 57.296 56.287 -0.016 0.000 1.029 228 K CB -0.129 32.362 32.500 -0.015 0.000 0.902 228 K HN 0.702 nan 8.250 nan 0.000 0.481 229 G N 3.142 111.942 108.800 0.000 0.000 2.217 229 G HA2 -0.253 3.687 3.960 -0.033 0.000 0.246 229 G HA3 -0.253 3.687 3.960 -0.033 0.000 0.246 229 G C 0.112 175.019 174.900 0.013 0.000 0.990 229 G CA 0.069 45.172 45.100 0.006 0.000 0.627 229 G HN 0.526 nan 8.290 nan 0.000 0.522 230 L N 1.925 123.157 121.223 0.015 0.000 2.461 230 L HA 0.335 4.655 4.340 -0.033 0.000 0.272 230 L C -1.530 175.360 176.870 0.033 0.000 1.197 230 L CA -1.668 53.187 54.840 0.026 0.000 0.836 230 L CB 0.373 42.450 42.059 0.030 0.000 1.105 230 L HN -0.041 nan 8.230 nan 0.000 0.477 231 P HA 0.163 nan 4.420 nan 0.000 0.268 231 P C -0.865 176.464 177.300 0.048 0.000 1.204 231 P CA 0.081 63.207 63.100 0.044 0.000 0.768 231 P CB 0.517 32.248 31.700 0.052 0.000 0.842 232 L N 2.612 123.861 121.223 0.043 0.000 2.331 232 L HA 0.431 4.751 4.340 -0.033 0.000 0.275 232 L C 1.009 177.911 176.870 0.055 0.000 1.022 232 L CA -1.050 53.812 54.840 0.038 0.000 0.812 232 L CB 1.259 43.326 42.059 0.014 0.000 1.257 232 L HN 0.269 nan 8.230 nan 0.000 0.435 233 K N 0.065 120.500 120.400 0.058 0.000 2.143 233 K HA 0.048 4.348 4.320 -0.033 0.000 0.239 233 K C 1.206 177.863 176.600 0.094 0.000 1.048 233 K CA 0.261 56.595 56.287 0.079 0.000 0.867 233 K CB 0.532 33.071 32.500 0.065 0.000 1.088 233 K HN 0.747 nan 8.250 nan 0.000 0.510 234 S N 0.219 116.000 115.700 0.135 0.000 2.469 234 S HA -0.142 4.308 4.470 -0.033 0.000 0.238 234 S C 1.117 175.786 174.600 0.114 0.000 0.998 234 S CA 1.496 59.777 58.200 0.135 0.000 0.957 234 S CB -0.412 62.894 63.200 0.177 0.000 0.764 234 S HN 0.726 nan 8.310 nan 0.000 0.514 235 D N 0.767 121.240 120.400 0.121 0.000 2.363 235 D HA 0.001 4.621 4.640 -0.033 0.000 0.226 235 D C 0.643 176.956 176.300 0.023 0.000 1.020 235 D CA 0.301 54.356 54.000 0.092 0.000 0.892 235 D CB -1.078 39.798 40.800 0.127 0.000 0.900 235 D HN 0.329 nan 8.370 nan 0.000 0.531 236 N N -1.497 117.211 118.700 0.014 0.000 2.714 236 N HA -0.211 4.509 4.740 -0.033 0.000 0.250 236 N C 0.163 175.620 175.510 -0.087 0.000 1.117 236 N CA 0.895 53.932 53.050 -0.021 0.000 0.719 236 N CB -1.190 37.289 38.487 -0.012 0.000 1.081 236 N HN 0.420 nan 8.380 nan 0.000 0.557 237 L N -1.727 119.398 121.223 -0.163 0.000 2.815 237 L HA 0.379 4.699 4.340 -0.033 0.000 0.241 237 L C -0.152 176.386 176.870 -0.554 0.000 1.047 237 L CA 0.775 55.385 54.840 -0.384 0.000 0.939 237 L CB 0.242 41.973 42.059 -0.547 0.000 1.490 237 L HN 0.285 nan 8.230 nan 0.000 0.510 238 H N -0.070 118.961 119.070 -0.066 0.000 2.529 238 H HA 0.574 5.106 4.556 -0.040 0.000 0.348 238 H C -0.620 174.679 175.328 -0.048 0.000 1.152 238 H CA -0.860 55.133 56.048 -0.092 0.000 1.202 238 H CB 1.295 30.977 29.762 -0.135 0.000 1.562 238 H HN -0.046 nan 8.280 nan 0.000 0.515 239 L N 2.382 123.651 121.223 0.076 0.000 2.456 239 L HA 0.095 4.415 4.340 -0.033 0.000 0.272 239 L C 0.973 177.877 176.870 0.056 0.000 1.189 239 L CA -0.316 54.566 54.840 0.071 0.000 0.846 239 L CB 0.402 42.521 42.059 0.100 0.000 1.111 239 L HN 0.788 nan 8.230 nan 0.000 0.475 240 T N -1.532 113.057 114.554 0.059 0.000 2.766 240 T HA 0.046 4.376 4.350 -0.033 0.000 0.295 240 T C 1.177 175.920 174.700 0.071 0.000 1.024 240 T CA -0.451 61.684 62.100 0.059 0.000 1.018 240 T CB 1.003 69.918 68.868 0.079 0.000 1.002 240 T HN 0.625 nan 8.240 nan 0.000 0.532 241 T N 0.718 115.329 114.554 0.094 0.000 2.746 241 T HA -0.086 4.244 4.350 -0.033 0.000 0.267 241 T C 1.916 176.679 174.700 0.104 0.000 1.039 241 T CA 1.269 63.441 62.100 0.120 0.000 1.142 241 T CB -0.318 68.660 68.868 0.182 0.000 0.866 241 T HN 0.629 nan 8.240 nan 0.000 0.444 242 E N 1.192 121.451 120.200 0.099 0.000 2.150 242 E HA 0.021 4.351 4.350 -0.033 0.000 0.193 242 E C 2.489 179.131 176.600 0.070 0.000 0.985 242 E CA 0.931 57.380 56.400 0.082 0.000 0.814 242 E CB -0.510 29.236 29.700 0.076 0.000 0.752 242 E HN 0.516 nan 8.360 nan 0.000 0.466 243 A N 1.414 124.275 122.820 0.070 0.000 1.933 243 A HA -0.200 4.100 4.320 -0.033 0.000 0.218 243 A C 2.118 179.743 177.584 0.068 0.000 1.175 243 A CA 1.207 53.282 52.037 0.064 0.000 0.628 243 A CB -0.287 18.754 19.000 0.067 0.000 0.814 243 A HN 0.097 nan 8.150 nan 0.000 0.444 244 Q N -0.357 119.488 119.800 0.075 0.000 2.167 244 Q HA -0.076 4.244 4.340 -0.033 0.000 0.202 244 Q C 2.323 178.368 176.000 0.074 0.000 0.970 244 Q CA 1.392 57.242 55.803 0.078 0.000 0.855 244 Q CB -0.575 28.203 28.738 0.067 0.000 0.911 244 Q HN 0.508 nan 8.270 nan 0.000 0.438 245 V N 1.386 121.343 119.914 0.073 0.000 2.261 245 V HA -0.290 3.810 4.120 -0.033 0.000 0.246 245 V C 2.379 178.508 176.094 0.058 0.000 1.047 245 V CA 1.839 64.180 62.300 0.068 0.000 1.015 245 V CB -0.566 31.296 31.823 0.065 0.000 0.642 245 V HN 0.392 nan 8.190 nan 0.000 0.446 246 Q N -0.777 119.054 119.800 0.052 0.000 2.096 246 Q HA -0.263 4.057 4.340 -0.033 0.000 0.204 246 Q C 2.280 178.304 176.000 0.041 0.000 0.982 246 Q CA 1.992 57.820 55.803 0.042 0.000 0.850 246 Q CB -0.366 28.393 28.738 0.036 0.000 0.901 246 Q HN 0.536 nan 8.270 nan 0.000 0.422 247 L N 0.332 121.582 121.223 0.044 0.000 2.056 247 L HA -0.031 4.289 4.340 -0.033 0.000 0.207 247 L C 2.102 179.010 176.870 0.064 0.000 1.078 247 L CA 2.248 57.106 54.840 0.031 0.000 0.749 247 L CB -0.976 41.097 42.059 0.023 0.000 0.901 247 L HN 0.159 nan 8.230 nan 0.000 0.433 248 G N -0.387 108.467 108.800 0.090 0.000 2.422 248 G HA2 -0.230 3.710 3.960 -0.033 0.000 0.218 248 G HA3 -0.230 3.710 3.960 -0.033 0.000 0.218 248 G C 1.599 176.593 174.900 0.157 0.000 1.146 248 G CA 1.103 46.294 45.100 0.152 0.000 0.769 248 G HN 0.442 nan 8.290 nan 0.000 0.547 249 L N 0.679 121.953 121.223 0.085 0.000 2.046 249 L HA -0.083 4.238 4.340 -0.033 0.000 0.208 249 L C 3.184 180.094 176.870 0.067 0.000 1.077 249 L CA 1.242 56.112 54.840 0.050 0.000 0.747 249 L CB -0.382 41.694 42.059 0.029 0.000 0.896 249 L HN 0.162 nan 8.230 nan 0.000 0.432 250 S N -0.029 115.712 115.700 0.069 0.000 2.382 250 S HA -0.105 4.345 4.470 -0.033 0.000 0.228 250 S C 1.975 176.645 174.600 0.117 0.000 1.027 250 S CA 1.109 59.349 58.200 0.066 0.000 0.991 250 S CB -0.249 62.971 63.200 0.034 0.000 0.823 250 S HN 0.275 nan 8.310 nan 0.000 0.469 251 L N 1.014 122.338 121.223 0.169 0.000 2.056 251 L HA -0.115 4.205 4.340 -0.033 0.000 0.207 251 L C 2.785 179.939 176.870 0.473 0.000 1.078 251 L CA 1.185 56.188 54.840 0.272 0.000 0.749 251 L CB -0.677 41.510 42.059 0.214 0.000 0.901 251 L HN 0.318 nan 8.230 nan 0.000 0.433 252 A N -0.805 122.239 122.820 0.373 0.000 1.902 252 A HA -0.247 4.053 4.320 -0.033 0.000 0.217 252 A C 2.291 179.948 177.584 0.121 0.000 1.181 252 A CA 1.493 53.560 52.037 0.050 0.000 0.623 252 A CB -0.542 18.292 19.000 -0.275 0.000 0.818 252 A HN 0.400 nan 8.150 nan 0.000 0.443 253 Q N -0.015 119.838 119.800 0.090 0.000 2.061 253 Q HA -0.189 4.131 4.340 -0.033 0.000 0.204 253 Q C 2.261 178.308 176.000 0.079 0.000 0.984 253 Q CA 2.083 57.920 55.803 0.057 0.000 0.846 253 Q CB -0.510 28.249 28.738 0.035 0.000 0.902 253 Q HN 0.566 nan 8.270 nan 0.000 0.421 254 A N -0.098 122.803 122.820 0.135 0.000 1.902 254 A HA -0.210 4.090 4.320 -0.033 0.000 0.217 254 A C 2.002 179.699 177.584 0.189 0.000 1.181 254 A CA 1.487 53.601 52.037 0.128 0.000 0.623 254 A CB -1.072 18.031 19.000 0.171 0.000 0.818 254 A HN 0.582 nan 8.150 nan 0.000 0.443 255 Y N 0.583 121.047 120.300 0.273 0.000 2.114 255 Y HA -0.179 4.358 4.550 -0.021 0.000 0.284 255 Y C 1.933 177.988 175.900 0.257 0.000 1.143 255 Y CA 1.951 60.306 58.100 0.426 0.000 1.135 255 Y CB -0.431 38.341 38.460 0.520 0.000 0.980 255 Y HN 0.206 nan 8.280 nan 0.000 0.499 256 L N -0.151 121.054 121.223 -0.030 0.000 2.046 256 L HA -0.217 4.104 4.340 -0.033 0.000 0.208 256 L C 2.699 179.464 176.870 -0.175 0.000 1.077 256 L CA 1.743 56.495 54.840 -0.148 0.000 0.747 256 L CB -0.796 41.249 42.059 -0.023 0.000 0.896 256 L HN 0.388 nan 8.230 nan 0.000 0.432 257 S N -1.352 114.266 115.700 -0.137 0.000 2.414 257 S HA -0.044 4.406 4.470 -0.033 0.000 0.227 257 S C 1.645 176.090 174.600 -0.258 0.000 1.022 257 S CA 0.645 58.752 58.200 -0.155 0.000 0.958 257 S CB -0.238 62.899 63.200 -0.105 0.000 0.797 257 S HN 0.428 nan 8.310 nan 0.000 0.493 258 N N 0.079 118.521 118.700 -0.430 0.000 2.432 258 N HA 0.222 4.942 4.740 -0.033 0.000 0.174 258 N C -0.030 174.946 175.510 -0.889 0.000 1.037 258 N CA 0.771 53.350 53.050 -0.785 0.000 0.892 258 N CB 0.106 37.820 38.487 -1.289 0.000 1.049 258 N HN 0.446 nan 8.380 nan 0.000 0.442 259 F N -0.116 119.712 119.950 -0.204 0.000 2.729 259 F HA 0.348 4.856 4.527 -0.032 0.000 0.315 259 F C 0.578 176.219 175.800 -0.266 0.000 1.102 259 F CA -0.688 57.184 58.000 -0.212 0.000 1.204 259 F CB 0.063 38.958 39.000 -0.175 0.000 1.052 259 F HN -0.138 nan 8.300 nan 0.000 0.551 260 C N 0.000 119.192 119.300 -0.180 0.000 2.653 260 C HA 0.000 4.440 4.460 -0.033 0.000 0.325 260 C CA 0.000 58.946 59.018 -0.120 0.000 1.963 260 C CB 0.000 27.643 27.740 -0.161 0.000 2.134 260 C HN 0.000 nan 8.230 nan 0.000 0.568