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 3gi1_1_B DATA FIRST_RESID 32 DATA SEQUENCE GMSVVTSFYP MYAMTKEVSG DLNDVRMIXX XXXIHSFEPS VNDVAAIYDA DATA SEQUENCE DLFVYHSHTL EAWARDLDPN LKKSKVDVFE ASKPLTLDRV XXXXXXXXXX DATA SEQUENCE XXXXXXLYDP HTWTDPVLAG EEAVNIAKEL GRLDPKHKDS YTKNAKAFKK DATA SEQUENCE EAEQLTEEYT QKFKKVRSKT FVTQHTAFSY LAKRFGLKQL GISGISPEQE DATA SEQUENCE PSPRQLKEIQ DFVKEYNVKT IFAEDNVNPK IAHAIAKSTG AKVKTLSPLE DATA SEQUENCE AAPSGNKTYL ENLRANLEVL YQQLK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 32 G C 0.000 174.927 174.900 0.045 0.000 0.946 32 G CA 0.000 45.125 45.100 0.042 0.000 0.502 33 M N 0.967 120.597 119.600 0.051 0.000 2.226 33 M HA 0.449 4.932 4.480 0.005 0.000 0.324 33 M C 0.352 176.672 176.300 0.033 0.000 1.112 33 M CA 0.113 55.438 55.300 0.041 0.000 1.176 33 M CB 1.267 33.886 32.600 0.032 0.000 1.430 33 M HN 0.404 nan 8.290 nan 0.000 0.462 34 S N 1.926 117.648 115.700 0.036 0.000 2.448 34 S HA 0.556 5.029 4.470 0.005 0.000 0.320 34 S C -1.062 173.568 174.600 0.050 0.000 1.071 34 S CA -0.774 57.453 58.200 0.045 0.000 1.113 34 S CB 0.367 63.597 63.200 0.050 0.000 0.972 34 S HN 0.442 nan 8.310 nan 0.000 0.465 35 V N 5.901 125.846 119.914 0.052 0.000 2.495 35 V HA 0.579 4.702 4.120 0.005 0.000 0.298 35 V C -0.354 175.810 176.094 0.115 0.000 1.031 35 V CA -0.704 61.632 62.300 0.060 0.000 0.871 35 V CB 1.798 33.621 31.823 0.000 0.000 0.988 35 V HN 0.662 nan 8.190 nan 0.000 0.432 36 V N 3.797 123.824 119.914 0.188 0.000 2.628 36 V HA 0.752 4.875 4.120 0.005 0.000 0.306 36 V C 0.232 176.531 176.094 0.341 0.000 1.045 36 V CA -0.361 62.110 62.300 0.286 0.000 0.905 36 V CB 2.255 34.262 31.823 0.308 0.000 0.997 36 V HN 1.049 nan 8.190 nan 0.000 0.436 37 T N -0.557 114.167 114.554 0.283 0.000 2.907 37 T HA 0.410 4.763 4.350 0.005 0.000 0.292 37 T C 0.934 175.797 174.700 0.272 0.000 1.043 37 T CA 0.074 62.261 62.100 0.144 0.000 1.003 37 T CB 1.819 70.735 68.868 0.079 0.000 1.084 37 T HN 0.675 nan 8.240 nan 0.000 0.483 38 S N 0.770 116.593 115.700 0.205 0.000 2.395 38 S HA 0.272 4.745 4.470 0.005 0.000 0.225 38 S C 0.411 175.191 174.600 0.300 0.000 1.027 38 S CA 0.026 58.457 58.200 0.386 0.000 0.965 38 S CB -0.879 62.540 63.200 0.364 0.000 0.812 38 S HN 1.058 nan 8.310 nan 0.000 0.482 39 F N -2.786 117.117 119.950 -0.078 0.000 2.858 39 F HA 0.484 5.015 4.527 0.006 0.000 0.319 39 F C 0.719 176.456 175.800 -0.105 0.000 1.166 39 F CA -1.519 56.407 58.000 -0.123 0.000 0.899 39 F CB 0.245 39.125 39.000 -0.200 0.000 1.332 39 F HN -0.117 nan 8.300 nan 0.000 0.461 40 Y N 1.904 121.968 120.300 -0.393 0.000 2.062 40 Y HA -0.085 4.467 4.550 0.005 0.000 0.276 40 Y C -1.262 174.369 175.900 -0.447 0.000 1.189 40 Y CA 2.947 60.868 58.100 -0.298 0.000 1.130 40 Y CB -1.506 36.879 38.460 -0.126 0.000 0.959 40 Y HN 0.421 nan 8.280 nan 0.000 0.499 41 P HA -0.182 nan 4.420 nan 0.000 0.216 41 P C 1.707 178.412 177.300 -0.991 0.000 1.153 41 P CA 1.886 64.238 63.100 -1.248 0.000 0.848 41 P CB -0.148 30.754 31.700 -1.330 0.000 0.787 42 M N -1.602 117.473 119.600 -0.875 0.000 2.080 42 M HA -0.196 4.287 4.480 0.005 0.000 0.260 42 M C 2.273 178.348 176.300 -0.376 0.000 1.068 42 M CA 1.784 56.791 55.300 -0.490 0.000 1.109 42 M CB -2.152 30.272 32.600 -0.294 0.000 1.342 42 M HN -0.027 nan 8.290 nan 0.000 0.405 43 Y N 1.128 121.179 120.300 -0.415 0.000 2.114 43 Y HA -0.210 4.343 4.550 0.005 0.000 0.282 43 Y C 2.391 178.107 175.900 -0.306 0.000 1.165 43 Y CA 2.417 60.351 58.100 -0.277 0.000 1.148 43 Y CB -0.464 37.898 38.460 -0.164 0.000 0.972 43 Y HN 0.201 nan 8.280 nan 0.000 0.504 44 A N -0.218 122.241 122.820 -0.601 0.000 1.970 44 A HA -0.076 4.247 4.320 0.005 0.000 0.216 44 A C 2.252 179.579 177.584 -0.428 0.000 1.170 44 A CA 1.454 53.167 52.037 -0.539 0.000 0.645 44 A CB -0.638 18.088 19.000 -0.457 0.000 0.816 44 A HN 0.580 nan 8.150 nan 0.000 0.447 45 M N -0.762 118.517 119.600 -0.535 0.000 2.099 45 M HA -0.106 4.377 4.480 0.005 0.000 0.262 45 M C 2.219 178.267 176.300 -0.421 0.000 1.067 45 M CA 1.934 56.930 55.300 -0.506 0.000 1.124 45 M CB -0.658 31.570 32.600 -0.621 0.000 1.353 45 M HN 0.383 nan 8.290 nan 0.000 0.410 46 T N 0.215 114.524 114.554 -0.409 0.000 2.746 46 T HA -0.166 4.187 4.350 0.005 0.000 0.267 46 T C 1.780 176.291 174.700 -0.314 0.000 1.039 46 T CA 1.460 63.359 62.100 -0.336 0.000 1.142 46 T CB -0.212 68.487 68.868 -0.281 0.000 0.866 46 T HN 0.145 nan 8.240 nan 0.000 0.444 47 K N 1.395 121.546 120.400 -0.416 0.000 2.026 47 K HA -0.061 4.262 4.320 0.005 0.000 0.208 47 K C 2.174 178.658 176.600 -0.192 0.000 1.048 47 K CA 1.496 57.569 56.287 -0.356 0.000 0.929 47 K CB -0.253 31.886 32.500 -0.601 0.000 0.713 47 K HN 0.393 nan 8.250 nan 0.000 0.439 48 E N -0.694 119.408 120.200 -0.164 0.000 2.150 48 E HA -0.115 4.238 4.350 0.005 0.000 0.193 48 E C 1.836 178.415 176.600 -0.035 0.000 0.985 48 E CA 1.120 57.497 56.400 -0.039 0.000 0.814 48 E CB 0.106 29.859 29.700 0.087 0.000 0.752 48 E HN 0.043 nan 8.360 nan 0.000 0.466 49 V N 0.098 119.941 119.914 -0.119 0.000 2.488 49 V HA -0.166 3.957 4.120 0.005 0.000 0.246 49 V C 2.227 178.337 176.094 0.027 0.000 1.046 49 V CA 1.542 63.793 62.300 -0.082 0.000 1.053 49 V CB 0.016 31.721 31.823 -0.197 0.000 0.679 49 V HN 0.210 nan 8.190 nan 0.000 0.458 50 S N -1.221 114.456 115.700 -0.040 0.000 2.423 50 S HA 0.064 4.537 4.470 0.005 0.000 0.231 50 S C 1.554 176.211 174.600 0.094 0.000 1.014 50 S CA 1.108 59.346 58.200 0.062 0.000 0.965 50 S CB -0.526 62.640 63.200 -0.057 0.000 0.785 50 S HN 0.892 nan 8.310 nan 0.000 0.495 51 G N 1.477 110.290 108.800 0.022 0.000 2.651 51 G HA2 -0.322 3.641 3.960 0.005 0.000 0.315 51 G HA3 -0.322 3.641 3.960 0.005 0.000 0.315 51 G C 0.111 175.006 174.900 -0.008 0.000 1.258 51 G CA 0.634 45.737 45.100 0.006 0.000 1.002 51 G HN 0.492 nan 8.290 nan 0.000 0.551 52 D N 0.800 121.186 120.400 -0.024 0.000 2.328 52 D HA 0.246 4.889 4.640 0.005 0.000 0.221 52 D C 2.491 178.762 176.300 -0.048 0.000 1.072 52 D CA 0.147 54.128 54.000 -0.030 0.000 0.850 52 D CB 0.264 41.045 40.800 -0.031 0.000 0.922 52 D HN 0.325 nan 8.370 nan 0.000 0.516 53 L N -0.195 120.995 121.223 -0.055 0.000 2.162 53 L HA 0.004 4.347 4.340 0.005 0.000 0.205 53 L C 1.132 177.984 176.870 -0.030 0.000 1.086 53 L CA 0.826 55.607 54.840 -0.098 0.000 0.778 53 L CB 0.066 42.044 42.059 -0.135 0.000 0.928 53 L HN -0.053 nan 8.230 nan 0.000 0.446 54 N N -1.047 117.657 118.700 0.007 0.000 3.100 54 N HA 0.182 4.925 4.740 0.005 0.000 0.344 54 N C -1.185 174.335 175.510 0.017 0.000 1.413 54 N CA -0.529 52.530 53.050 0.015 0.000 0.752 54 N CB 1.025 39.521 38.487 0.015 0.000 1.519 54 N HN -0.184 nan 8.380 nan 0.000 0.620 55 D N 0.630 121.046 120.400 0.026 0.000 2.441 55 D HA 0.379 5.022 4.640 0.005 0.000 0.231 55 D C -1.449 174.884 176.300 0.056 0.000 1.073 55 D CA -0.319 53.706 54.000 0.042 0.000 0.850 55 D CB 0.775 41.601 40.800 0.043 0.000 1.062 55 D HN 0.052 nan 8.370 nan 0.000 0.524 56 V N 5.123 125.083 119.914 0.077 0.000 2.378 56 V HA 0.555 4.678 4.120 0.005 0.000 0.288 56 V C 0.305 176.550 176.094 0.251 0.000 1.016 56 V CA -0.656 61.710 62.300 0.111 0.000 0.840 56 V CB 1.241 33.070 31.823 0.011 0.000 0.994 56 V HN 0.478 nan 8.190 nan 0.000 0.431 57 R N 3.623 124.258 120.500 0.225 0.000 2.888 57 R HA 0.746 5.089 4.340 0.005 0.000 0.266 57 R C -0.912 175.490 176.300 0.170 0.000 1.020 57 R CA -0.850 55.358 56.100 0.180 0.000 0.963 57 R CB 2.611 32.969 30.300 0.098 0.000 1.197 57 R HN 0.606 nan 8.270 nan 0.000 0.481 58 M N 3.085 122.684 119.600 -0.002 0.000 2.465 58 M HA 0.449 4.932 4.480 0.005 0.000 0.316 58 M C -0.236 176.074 176.300 0.017 0.000 1.121 58 M CA -0.907 54.389 55.300 -0.007 0.000 0.934 58 M CB 1.645 34.113 32.600 -0.220 0.000 1.692 58 M HN 0.645 nan 8.290 nan 0.000 0.444 66 H N 0.945 120.047 119.070 0.054 0.000 2.395 66 H HA 0.274 4.833 4.556 0.005 0.000 0.299 66 H C 1.106 176.501 175.328 0.111 0.000 1.070 66 H CA 1.667 57.750 56.048 0.058 0.000 1.356 66 H CB 0.219 29.993 29.762 0.020 0.000 1.401 66 H HN 0.460 nan 8.280 nan 0.000 0.524 67 S N -0.025 115.815 115.700 0.234 0.000 2.457 67 S HA 0.161 4.634 4.470 0.005 0.000 0.237 67 S C -0.363 174.332 174.600 0.160 0.000 1.213 67 S CA -0.780 57.524 58.200 0.173 0.000 1.218 67 S CB -1.019 62.246 63.200 0.109 0.000 0.922 67 S HN 0.192 nan 8.310 nan 0.000 0.488 68 F N 2.027 122.010 119.950 0.055 0.000 2.394 68 F HA 0.722 5.251 4.527 0.004 0.000 0.340 68 F C -0.047 175.632 175.800 -0.201 0.000 1.105 68 F CA -0.523 57.451 58.000 -0.044 0.000 1.124 68 F CB 1.099 40.088 39.000 -0.018 0.000 1.145 68 F HN 0.219 nan 8.300 nan 0.000 0.505 69 E N 7.060 126.616 120.200 -1.073 0.000 2.199 69 E HA 0.455 4.808 4.350 0.005 0.000 0.265 69 E C -2.713 172.975 176.600 -1.519 0.000 0.882 69 E CA -2.926 52.819 56.400 -1.093 0.000 0.759 69 E CB 1.467 30.846 29.700 -0.535 0.000 1.148 69 E HN 0.275 nan 8.360 nan 0.000 0.412 70 P HA 0.038 nan 4.420 nan 0.000 0.263 70 P C -0.624 176.367 177.300 -0.515 0.000 1.195 70 P CA -0.144 62.478 63.100 -0.796 0.000 0.762 70 P CB 0.654 31.956 31.700 -0.665 0.000 0.799 71 S N 1.918 117.398 115.700 -0.366 0.000 2.580 71 S HA 0.005 4.478 4.470 0.005 0.000 0.266 71 S C 1.543 176.044 174.600 -0.165 0.000 1.354 71 S CA -0.056 58.008 58.200 -0.228 0.000 1.008 71 S CB 0.206 63.318 63.200 -0.148 0.000 0.898 71 S HN 0.407 nan 8.310 nan 0.000 0.555 72 V N 0.546 120.390 119.914 -0.116 0.000 2.407 72 V HA -0.178 3.945 4.120 0.005 0.000 0.248 72 V C 2.093 178.156 176.094 -0.052 0.000 1.055 72 V CA 2.391 64.647 62.300 -0.073 0.000 1.049 72 V CB -1.774 30.020 31.823 -0.050 0.000 0.662 72 V HN 0.949 nan 8.190 nan 0.000 0.455 73 N N 0.827 119.497 118.700 -0.050 0.000 2.120 73 N HA -0.203 4.540 4.740 0.005 0.000 0.188 73 N C 1.580 177.067 175.510 -0.038 0.000 1.024 73 N CA 1.900 54.931 53.050 -0.032 0.000 0.852 73 N CB -0.318 38.154 38.487 -0.025 0.000 1.003 73 N HN 0.615 nan 8.380 nan 0.000 0.424 74 D N -0.456 119.909 120.400 -0.058 0.000 2.123 74 D HA -0.120 4.523 4.640 0.005 0.000 0.196 74 D C 1.886 178.115 176.300 -0.120 0.000 0.992 74 D CA 0.942 54.905 54.000 -0.062 0.000 0.833 74 D CB -0.296 40.472 40.800 -0.053 0.000 0.954 74 D HN 0.152 nan 8.370 nan 0.000 0.455 75 V N 1.060 120.890 119.914 -0.139 0.000 2.667 75 V HA -0.103 4.020 4.120 0.005 0.000 0.252 75 V C 2.379 178.399 176.094 -0.123 0.000 1.065 75 V CA 1.464 63.650 62.300 -0.191 0.000 1.083 75 V CB -0.453 31.301 31.823 -0.116 0.000 0.692 75 V HN 0.162 nan 8.190 nan 0.000 0.468 76 A N -0.075 122.738 122.820 -0.010 0.000 2.021 76 A HA 0.177 4.500 4.320 0.005 0.000 0.216 76 A C 2.363 179.970 177.584 0.039 0.000 1.163 76 A CA 1.311 53.396 52.037 0.079 0.000 0.676 76 A CB -0.446 18.589 19.000 0.057 0.000 0.818 76 A HN 0.496 nan 8.150 nan 0.000 0.453 77 A N 0.202 123.013 122.820 -0.015 0.000 1.969 77 A HA -0.031 4.292 4.320 0.005 0.000 0.218 77 A C 2.030 179.591 177.584 -0.038 0.000 1.169 77 A CA 1.359 53.390 52.037 -0.010 0.000 0.635 77 A CB -0.527 18.470 19.000 -0.006 0.000 0.810 77 A HN 0.494 nan 8.150 nan 0.000 0.445 78 I N -1.934 118.539 120.570 -0.162 0.000 2.094 78 I HA -0.284 3.889 4.170 0.005 0.000 0.234 78 I C 2.303 178.331 176.117 -0.147 0.000 1.063 78 I CA 1.659 62.789 61.300 -0.282 0.000 1.328 78 I CB -0.712 36.865 38.000 -0.706 0.000 1.058 78 I HN 0.408 nan 8.210 nan 0.000 0.400 79 Y N 0.815 121.083 120.300 -0.054 0.000 2.283 79 Y HA -0.294 4.259 4.550 0.005 0.000 0.285 79 Y C 1.720 177.622 175.900 0.004 0.000 1.176 79 Y CA 0.802 58.891 58.100 -0.017 0.000 1.229 79 Y CB -0.371 38.076 38.460 -0.022 0.000 0.975 79 Y HN 0.289 nan 8.280 nan 0.000 0.537 80 D N -0.287 120.200 120.400 0.144 0.000 2.328 80 D HA 0.183 4.826 4.640 0.005 0.000 0.226 80 D C 0.480 176.826 176.300 0.077 0.000 1.066 80 D CA 0.286 54.344 54.000 0.096 0.000 0.861 80 D CB -0.054 40.789 40.800 0.072 0.000 0.912 80 D HN 0.215 nan 8.370 nan 0.000 0.521 81 A N 0.132 123.000 122.820 0.081 0.000 2.269 81 A HA 0.321 4.644 4.320 0.005 0.000 0.327 81 A C 0.851 178.487 177.584 0.087 0.000 1.112 81 A CA -0.573 51.513 52.037 0.082 0.000 0.865 81 A CB 1.220 20.280 19.000 0.099 0.000 1.227 81 A HN -0.146 nan 8.150 nan 0.000 0.498 82 D N -0.989 119.454 120.400 0.073 0.000 2.183 82 D HA 0.075 4.718 4.640 0.005 0.000 0.205 82 D C -0.175 176.164 176.300 0.064 0.000 0.962 82 D CA 1.188 55.224 54.000 0.060 0.000 0.849 82 D CB 0.232 41.054 40.800 0.037 0.000 0.978 82 D HN 0.254 nan 8.370 nan 0.000 0.488 83 L N -0.303 120.964 121.223 0.074 0.000 2.431 83 L HA 0.442 4.785 4.340 0.005 0.000 0.266 83 L C -1.918 175.066 176.870 0.190 0.000 0.978 83 L CA -0.931 53.957 54.840 0.080 0.000 0.822 83 L CB 2.357 44.394 42.059 -0.036 0.000 1.310 83 L HN -0.159 nan 8.230 nan 0.000 0.409 84 F N 5.996 125.992 119.950 0.077 0.000 2.513 84 F HA 0.654 5.183 4.527 0.004 0.000 0.358 84 F C -1.187 174.727 175.800 0.190 0.000 1.118 84 F CA -0.746 57.323 58.000 0.115 0.000 1.037 84 F CB 1.311 40.375 39.000 0.108 0.000 1.276 84 F HN 0.239 nan 8.300 nan 0.000 0.446 85 V N 7.684 127.401 119.914 -0.329 0.000 2.385 85 V HA 0.192 4.315 4.120 0.005 0.000 0.269 85 V C -0.352 175.383 176.094 -0.599 0.000 1.043 85 V CA -0.372 61.740 62.300 -0.314 0.000 0.906 85 V CB -0.201 31.534 31.823 -0.147 0.000 0.995 85 V HN 0.720 nan 8.190 nan 0.000 0.467 86 Y N 1.628 121.495 120.300 -0.721 0.000 2.650 86 Y HA 0.670 5.222 4.550 0.004 0.000 0.331 86 Y C 1.111 176.841 175.900 -0.284 0.000 1.082 86 Y CA -0.995 56.799 58.100 -0.510 0.000 1.171 86 Y CB 1.141 39.263 38.460 -0.563 0.000 1.326 86 Y HN 0.444 nan 8.280 nan 0.000 0.513 87 H N 0.444 119.367 119.070 -0.244 0.000 2.320 87 H HA 0.293 4.851 4.556 0.005 0.000 0.309 87 H C -0.152 174.953 175.328 -0.371 0.000 1.057 87 H CA 1.353 57.243 56.048 -0.264 0.000 1.374 87 H CB 0.329 30.095 29.762 0.007 0.000 1.421 87 H HN 0.601 nan 8.280 nan 0.000 0.532 88 S N -1.022 114.480 115.700 -0.329 0.000 2.535 88 S HA 0.112 4.586 4.470 0.005 0.000 0.272 88 S C 0.498 175.038 174.600 -0.101 0.000 1.149 88 S CA -0.377 57.589 58.200 -0.389 0.000 0.888 88 S CB 0.394 63.332 63.200 -0.437 0.000 1.110 88 S HN 0.656 nan 8.310 nan 0.000 0.463 89 H N 2.252 121.335 119.070 0.022 0.000 2.518 89 H HA -0.039 4.519 4.556 0.004 0.000 0.289 89 H C 1.641 176.971 175.328 0.002 0.000 1.051 89 H CA 1.791 57.864 56.048 0.042 0.000 1.280 89 H CB -0.929 28.840 29.762 0.011 0.000 1.380 89 H HN 0.639 nan 8.280 nan 0.000 0.566 90 T N -1.966 112.305 114.554 -0.471 0.000 3.088 90 T HA 0.040 4.394 4.350 0.005 0.000 0.259 90 T C 1.763 176.435 174.700 -0.048 0.000 1.122 90 T CA 0.506 62.495 62.100 -0.185 0.000 1.095 90 T CB -0.096 68.663 68.868 -0.183 0.000 0.930 90 T HN 0.232 nan 8.240 nan 0.000 0.508 91 L N 0.726 121.907 121.223 -0.069 0.000 2.546 91 L HA 0.498 4.841 4.340 0.005 0.000 0.182 91 L C 0.256 177.041 176.870 -0.142 0.000 1.167 91 L CA 0.746 55.540 54.840 -0.076 0.000 0.845 91 L CB 0.077 42.088 42.059 -0.079 0.000 1.134 91 L HN 0.009 nan 8.230 nan 0.000 0.500 92 E N 0.818 120.862 120.200 -0.260 0.000 1.979 92 E HA 0.296 4.649 4.350 0.005 0.000 0.285 92 E C 1.252 177.411 176.600 -0.735 0.000 1.188 92 E CA 0.511 56.500 56.400 -0.684 0.000 1.214 92 E CB 0.383 29.466 29.700 -1.028 0.000 1.210 92 E HN 0.437 nan 8.360 nan 0.000 0.477 93 A N 3.013 125.651 122.820 -0.303 0.000 1.927 93 A HA -0.201 4.122 4.320 0.005 0.000 0.220 93 A C 1.701 179.188 177.584 -0.162 0.000 1.185 93 A CA 1.516 53.480 52.037 -0.122 0.000 0.639 93 A CB -0.927 18.099 19.000 0.042 0.000 0.820 93 A HN 0.879 nan 8.150 nan 0.000 0.451 94 W N -1.144 120.150 121.300 -0.010 0.000 2.480 94 W HA 0.093 4.756 4.660 0.004 0.000 0.257 94 W C 1.593 178.058 176.519 -0.091 0.000 1.235 94 W CA 0.716 58.041 57.345 -0.032 0.000 1.218 94 W CB -0.881 28.573 29.460 -0.010 0.000 1.131 94 W HN 0.426 nan 8.180 nan 0.000 0.606 95 A N 1.206 123.693 122.820 -0.555 0.000 2.167 95 A HA 0.010 4.333 4.320 0.005 0.000 0.214 95 A C 2.130 179.532 177.584 -0.303 0.000 1.151 95 A CA 0.383 52.083 52.037 -0.561 0.000 0.735 95 A CB -0.405 17.741 19.000 -1.423 0.000 0.802 95 A HN 0.070 nan 8.150 nan 0.000 0.467 96 R N 0.489 120.879 120.500 -0.182 0.000 2.153 96 R HA -0.026 4.317 4.340 0.005 0.000 0.218 96 R C 0.379 176.686 176.300 0.013 0.000 1.072 96 R CA 1.017 57.086 56.100 -0.051 0.000 0.990 96 R CB -0.350 29.939 30.300 -0.019 0.000 0.889 96 R HN 0.521 nan 8.270 nan 0.000 0.452 97 D N 0.803 121.229 120.400 0.044 0.000 2.363 97 D HA 0.008 4.651 4.640 0.005 0.000 0.220 97 D C 0.642 177.001 176.300 0.099 0.000 0.994 97 D CA 0.236 54.281 54.000 0.075 0.000 0.890 97 D CB 0.239 41.096 40.800 0.095 0.000 0.906 97 D HN 0.115 nan 8.370 nan 0.000 0.530 98 L N 1.167 122.445 121.223 0.092 0.000 2.426 98 L HA 0.128 4.471 4.340 0.005 0.000 0.271 98 L C 0.419 177.402 176.870 0.188 0.000 1.169 98 L CA 0.290 55.212 54.840 0.137 0.000 0.836 98 L CB 0.541 42.590 42.059 -0.015 0.000 1.112 98 L HN -0.242 nan 8.230 nan 0.000 0.465 99 D N 3.474 124.055 120.400 0.303 0.000 2.364 99 D HA 0.256 4.899 4.640 0.005 0.000 0.251 99 D C -2.077 174.317 176.300 0.156 0.000 1.282 99 D CA -1.442 52.664 54.000 0.175 0.000 0.927 99 D CB 1.689 42.541 40.800 0.087 0.000 1.267 99 D HN 0.115 nan 8.370 nan 0.000 0.531 100 P HA 0.063 nan 4.420 nan 0.000 0.225 100 P C 0.824 178.136 177.300 0.019 0.000 1.156 100 P CA 0.741 63.938 63.100 0.163 0.000 0.787 100 P CB 0.189 32.039 31.700 0.250 0.000 0.802 101 N N -0.476 118.241 118.700 0.028 0.000 2.276 101 N HA 0.191 4.934 4.740 0.005 0.000 0.212 101 N C 1.103 176.600 175.510 -0.021 0.000 1.127 101 N CA 0.020 53.072 53.050 0.004 0.000 0.834 101 N CB -0.768 37.731 38.487 0.021 0.000 1.014 101 N HN 0.142 nan 8.380 nan 0.000 0.491 102 L N -2.234 118.959 121.223 -0.049 0.000 2.694 102 L HA 0.380 4.723 4.340 0.005 0.000 0.228 102 L C -0.222 176.574 176.870 -0.124 0.000 1.048 102 L CA 0.132 54.934 54.840 -0.063 0.000 0.887 102 L CB 0.515 42.551 42.059 -0.038 0.000 1.265 102 L HN -0.014 nan 8.230 nan 0.000 0.492 103 K N 1.761 122.023 120.400 -0.230 0.000 2.098 103 K HA 0.252 4.575 4.320 0.005 0.000 0.257 103 K C -0.006 176.450 176.600 -0.240 0.000 0.999 103 K CA 0.103 56.183 56.287 -0.344 0.000 0.924 103 K CB 0.962 32.984 32.500 -0.797 0.000 1.028 103 K HN -0.029 nan 8.250 nan 0.000 0.466 104 K N 0.855 121.145 120.400 -0.183 0.000 2.737 104 K HA 0.096 4.419 4.320 0.005 0.000 0.251 104 K C 0.228 176.786 176.600 -0.069 0.000 1.280 104 K CA -0.108 56.121 56.287 -0.097 0.000 1.219 104 K CB -0.358 32.102 32.500 -0.065 0.000 1.587 104 K HN 0.443 nan 8.250 nan 0.000 0.279 105 S N -0.274 115.389 115.700 -0.062 0.000 2.482 105 S HA 0.576 5.049 4.470 0.005 0.000 0.303 105 S C 1.363 176.003 174.600 0.067 0.000 1.091 105 S CA 0.228 58.444 58.200 0.027 0.000 1.057 105 S CB 1.466 64.729 63.200 0.105 0.000 1.031 105 S HN 0.696 nan 8.310 nan 0.000 0.485 106 K N 2.934 123.382 120.400 0.080 0.000 2.262 106 K HA 0.293 4.616 4.320 0.005 0.000 0.200 106 K C 0.952 177.610 176.600 0.096 0.000 1.049 106 K CA 0.917 57.248 56.287 0.073 0.000 0.979 106 K CB -0.784 31.750 32.500 0.057 0.000 0.773 106 K HN 0.708 nan 8.250 nan 0.000 0.474 107 V N 3.229 123.221 119.914 0.130 0.000 2.717 107 V HA -0.048 4.075 4.120 0.005 0.000 0.302 107 V C -0.386 175.797 176.094 0.147 0.000 1.097 107 V CA 0.398 62.784 62.300 0.143 0.000 1.262 107 V CB 0.172 32.093 31.823 0.163 0.000 0.846 107 V HN 0.692 nan 8.190 nan 0.000 0.485 108 D N 6.090 126.568 120.400 0.130 0.000 2.317 108 D HA 0.174 4.817 4.640 0.005 0.000 0.252 108 D C -0.379 176.053 176.300 0.221 0.000 1.174 108 D CA 0.006 54.088 54.000 0.137 0.000 0.866 108 D CB 1.334 42.175 40.800 0.069 0.000 1.127 108 D HN 0.282 nan 8.370 nan 0.000 0.467 109 V N 6.359 126.431 119.914 0.264 0.000 2.294 109 V HA 0.269 4.392 4.120 0.005 0.000 0.272 109 V C -0.429 175.890 176.094 0.375 0.000 1.027 109 V CA -0.788 61.742 62.300 0.383 0.000 0.823 109 V CB -0.009 32.025 31.823 0.353 0.000 1.030 109 V HN 0.456 nan 8.190 nan 0.000 0.457 110 F N 4.081 124.090 119.950 0.097 0.000 2.382 110 F HA 0.460 4.990 4.527 0.006 0.000 0.361 110 F C 0.515 176.068 175.800 -0.412 0.000 1.109 110 F CA -0.676 57.261 58.000 -0.106 0.000 1.031 110 F CB 1.169 40.094 39.000 -0.125 0.000 1.234 110 F HN 0.551 nan 8.300 nan 0.000 0.445 111 E N 5.258 124.844 120.200 -1.024 0.000 1.939 111 E HA 0.200 4.553 4.350 0.005 0.000 0.259 111 E C 0.929 176.725 176.600 -1.339 0.000 1.259 111 E CA 0.246 55.815 56.400 -1.385 0.000 0.971 111 E CB 0.664 29.850 29.700 -0.857 0.000 1.055 111 E HN 0.861 nan 8.360 nan 0.000 0.420 112 A N 3.344 125.485 122.820 -1.130 0.000 2.125 112 A HA -0.151 4.172 4.320 0.005 0.000 0.219 112 A C 1.913 179.151 177.584 -0.576 0.000 1.156 112 A CA 1.508 53.059 52.037 -0.810 0.000 0.671 112 A CB -0.128 18.680 19.000 -0.320 0.000 0.794 112 A HN 0.587 nan 8.150 nan 0.000 0.459 113 S N -1.409 113.908 115.700 -0.638 0.000 2.578 113 S HA 0.138 4.611 4.470 0.005 0.000 0.231 113 S C 1.412 175.770 174.600 -0.404 0.000 0.994 113 S CA 0.528 58.434 58.200 -0.490 0.000 0.956 113 S CB -0.014 62.774 63.200 -0.687 0.000 0.870 113 S HN 0.548 nan 8.310 nan 0.000 0.494 114 K N 2.642 122.782 120.400 -0.433 0.000 2.049 114 K HA -0.132 4.191 4.320 0.005 0.000 0.219 114 K C -1.124 175.356 176.600 -0.199 0.000 1.056 114 K CA 2.458 58.570 56.287 -0.292 0.000 0.946 114 K CB -1.226 31.093 32.500 -0.302 0.000 0.723 114 K HN 0.374 nan 8.250 nan 0.000 0.453 115 P HA -0.064 nan 4.420 nan 0.000 0.225 115 P C -0.029 177.210 177.300 -0.100 0.000 1.148 115 P CA 0.852 63.883 63.100 -0.115 0.000 0.779 115 P CB -0.051 31.596 31.700 -0.089 0.000 0.780 116 L N -1.166 119.982 121.223 -0.124 0.000 2.466 116 L HA 0.196 4.539 4.340 0.005 0.000 0.257 116 L C 0.540 177.362 176.870 -0.081 0.000 1.189 116 L CA -0.066 54.716 54.840 -0.096 0.000 0.813 116 L CB 0.139 42.126 42.059 -0.119 0.000 1.118 116 L HN -0.286 nan 8.230 nan 0.000 0.471 117 T N 2.818 117.349 114.554 -0.037 0.000 2.801 117 T HA 0.406 4.759 4.350 0.005 0.000 0.306 117 T C -0.164 174.571 174.700 0.058 0.000 1.020 117 T CA -0.561 61.535 62.100 -0.005 0.000 0.948 117 T CB 0.416 69.295 68.868 0.017 0.000 0.962 117 T HN 0.086 nan 8.240 nan 0.000 0.465 118 L N 3.870 125.126 121.223 0.055 0.000 2.426 118 L HA 0.282 4.625 4.340 0.005 0.000 0.271 118 L C 0.696 177.763 176.870 0.327 0.000 1.169 118 L CA -0.059 54.905 54.840 0.207 0.000 0.836 118 L CB 0.247 42.396 42.059 0.150 0.000 1.112 118 L HN 0.525 nan 8.230 nan 0.000 0.465 119 D N 2.508 123.130 120.400 0.369 0.000 2.341 119 D HA 0.207 4.850 4.640 0.005 0.000 0.245 119 D C 0.446 176.860 176.300 0.191 0.000 1.106 119 D CA -0.336 53.785 54.000 0.201 0.000 0.905 119 D CB 0.606 41.389 40.800 -0.029 0.000 1.202 119 D HN 0.296 nan 8.370 nan 0.000 0.426 120 R N 0.363 120.884 120.500 0.034 0.000 2.694 120 R HA 0.232 4.575 4.340 0.005 0.000 0.268 120 R C 0.152 176.357 176.300 -0.159 0.000 1.061 120 R CA -0.366 55.583 56.100 -0.252 0.000 1.133 120 R CB 0.580 30.731 30.300 -0.249 0.000 1.020 120 R HN 0.181 nan 8.270 nan 0.000 0.475 139 Y N 0.309 120.638 120.300 0.049 0.000 2.570 139 Y HA 0.426 4.978 4.550 0.005 0.000 0.345 139 Y C -0.178 175.769 175.900 0.078 0.000 1.014 139 Y CA -0.598 57.536 58.100 0.056 0.000 1.063 139 Y CB 1.889 40.379 38.460 0.049 0.000 1.272 139 Y HN 0.396 nan 8.280 nan 0.000 0.477 140 D N 2.956 123.515 120.400 0.266 0.000 2.317 140 D HA 0.256 4.899 4.640 0.005 0.000 0.234 140 D C -2.028 174.470 176.300 0.329 0.000 1.112 140 D CA -2.564 51.602 54.000 0.277 0.000 0.840 140 D CB 1.804 42.735 40.800 0.219 0.000 1.078 140 D HN 0.192 nan 8.370 nan 0.000 0.486 141 P HA 0.007 nan 4.420 nan 0.000 0.240 141 P C -0.104 177.131 177.300 -0.108 0.000 1.190 141 P CA 0.304 63.455 63.100 0.085 0.000 0.781 141 P CB 0.048 31.787 31.700 0.064 0.000 0.931 142 H N 0.412 119.378 119.070 -0.173 0.000 3.332 142 H HA 0.081 4.639 4.556 0.004 0.000 0.235 142 H C 1.556 176.400 175.328 -0.808 0.000 1.633 142 H CA 0.590 56.099 56.048 -0.899 0.000 1.288 142 H CB -0.919 28.467 29.762 -0.627 0.000 1.547 142 H HN 0.127 nan 8.280 nan 0.000 0.622 143 T N -3.005 111.137 114.554 -0.687 0.000 3.035 143 T HA -0.164 4.189 4.350 0.005 0.000 0.268 143 T C 1.630 176.157 174.700 -0.289 0.000 1.109 143 T CA 0.467 62.147 62.100 -0.700 0.000 1.119 143 T CB -0.311 68.248 68.868 -0.514 0.000 0.900 143 T HN 0.770 nan 8.240 nan 0.000 0.503 144 W N 2.661 123.905 121.300 -0.093 0.000 2.699 144 W HA 0.140 4.802 4.660 0.004 0.000 0.249 144 W C 1.630 178.253 176.519 0.174 0.000 1.280 144 W CA 0.722 58.069 57.345 0.004 0.000 1.345 144 W CB -0.986 28.422 29.460 -0.087 0.000 1.128 144 W HN 0.271 nan 8.180 nan 0.000 0.642 145 T N -3.184 111.289 114.554 -0.136 0.000 3.065 145 T HA -0.036 4.317 4.350 0.005 0.000 0.252 145 T C 0.365 175.151 174.700 0.144 0.000 1.099 145 T CA 0.174 62.318 62.100 0.073 0.000 1.063 145 T CB -0.288 68.582 68.868 0.003 0.000 0.948 145 T HN 0.048 nan 8.240 nan 0.000 0.506 146 D N 2.892 123.350 120.400 0.098 0.000 2.325 146 D HA 0.210 4.853 4.640 0.005 0.000 0.251 146 D C -1.798 174.583 176.300 0.135 0.000 1.196 146 D CA -2.585 51.474 54.000 0.097 0.000 0.866 146 D CB 1.815 42.646 40.800 0.052 0.000 1.101 146 D HN 0.005 nan 8.370 nan 0.000 0.476 147 P HA -0.115 nan 4.420 nan 0.000 0.220 147 P C 1.481 178.884 177.300 0.172 0.000 1.148 147 P CA 0.383 63.604 63.100 0.201 0.000 0.803 147 P CB 0.409 32.229 31.700 0.199 0.000 0.782 148 V N -0.336 119.642 119.914 0.106 0.000 2.323 148 V HA -0.194 3.929 4.120 0.005 0.000 0.244 148 V C 2.422 178.563 176.094 0.080 0.000 1.041 148 V CA 1.546 63.896 62.300 0.083 0.000 1.025 148 V CB -1.238 30.605 31.823 0.032 0.000 0.656 148 V HN 0.053 nan 8.190 nan 0.000 0.451 149 L N 0.315 121.570 121.223 0.053 0.000 2.131 149 L HA -0.148 4.195 4.340 0.005 0.000 0.210 149 L C 2.737 179.647 176.870 0.067 0.000 1.092 149 L CA 1.434 56.288 54.840 0.024 0.000 0.759 149 L CB -0.928 41.100 42.059 -0.052 0.000 0.903 149 L HN 0.367 nan 8.230 nan 0.000 0.435 150 A N 0.704 123.614 122.820 0.150 0.000 1.902 150 A HA -0.123 4.200 4.320 0.005 0.000 0.217 150 A C 2.444 180.148 177.584 0.200 0.000 1.181 150 A CA 1.776 53.943 52.037 0.217 0.000 0.623 150 A CB -1.195 18.056 19.000 0.418 0.000 0.818 150 A HN 0.431 nan 8.150 nan 0.000 0.443 151 G N -0.418 108.552 108.800 0.283 0.000 2.421 151 G HA2 -0.211 3.752 3.960 0.005 0.000 0.216 151 G HA3 -0.211 3.752 3.960 0.005 0.000 0.216 151 G C 1.406 176.336 174.900 0.051 0.000 1.171 151 G CA 0.992 46.248 45.100 0.260 0.000 0.775 151 G HN 0.659 nan 8.290 nan 0.000 0.543 152 E N 0.086 120.307 120.200 0.034 0.000 2.085 152 E HA -0.134 4.219 4.350 0.005 0.000 0.194 152 E C 2.283 178.847 176.600 -0.061 0.000 0.994 152 E CA 1.089 57.481 56.400 -0.013 0.000 0.801 152 E CB -0.104 29.589 29.700 -0.013 0.000 0.743 152 E HN 0.615 nan 8.360 nan 0.000 0.453 153 E N 0.510 120.664 120.200 -0.076 0.000 2.047 153 E HA -0.197 4.156 4.350 0.005 0.000 0.191 153 E C 2.069 178.554 176.600 -0.192 0.000 0.987 153 E CA 0.939 57.269 56.400 -0.117 0.000 0.799 153 E CB -0.057 29.593 29.700 -0.084 0.000 0.752 153 E HN 0.236 nan 8.360 nan 0.000 0.449 154 A N 0.505 123.128 122.820 -0.328 0.000 1.865 154 A HA -0.202 4.121 4.320 0.005 0.000 0.217 154 A C 2.434 179.842 177.584 -0.294 0.000 1.191 154 A CA 1.773 53.516 52.037 -0.490 0.000 0.623 154 A CB -1.046 17.300 19.000 -1.090 0.000 0.826 154 A HN 0.223 nan 8.150 nan 0.000 0.444 155 V N 0.862 120.660 119.914 -0.193 0.000 2.250 155 V HA -0.360 3.763 4.120 0.005 0.000 0.253 155 V C 2.481 178.528 176.094 -0.078 0.000 1.065 155 V CA 2.632 64.873 62.300 -0.098 0.000 1.039 155 V CB -1.185 30.613 31.823 -0.043 0.000 0.647 155 V HN 0.754 nan 8.190 nan 0.000 0.446 156 N N -0.140 118.526 118.700 -0.056 0.000 2.104 156 N HA -0.145 4.598 4.740 0.005 0.000 0.190 156 N C 1.561 177.089 175.510 0.030 0.000 1.024 156 N CA 1.671 54.731 53.050 0.017 0.000 0.853 156 N CB -0.309 38.202 38.487 0.039 0.000 1.008 156 N HN 0.526 nan 8.380 nan 0.000 0.424 157 I N 0.099 120.643 120.570 -0.043 0.000 2.226 157 I HA -0.255 3.918 4.170 0.005 0.000 0.245 157 I C 2.228 178.174 176.117 -0.285 0.000 1.100 157 I CA 1.120 62.331 61.300 -0.147 0.000 1.374 157 I CB -0.335 37.549 38.000 -0.193 0.000 1.057 157 I HN 0.185 nan 8.210 nan 0.000 0.413 158 A N 0.692 123.382 122.820 -0.218 0.000 1.940 158 A HA -0.234 4.089 4.320 0.005 0.000 0.219 158 A C 2.306 179.793 177.584 -0.162 0.000 1.176 158 A CA 1.648 53.574 52.037 -0.185 0.000 0.631 158 A CB -0.451 18.504 19.000 -0.075 0.000 0.814 158 A HN 0.336 nan 8.150 nan 0.000 0.446 159 K N -0.838 119.484 120.400 -0.131 0.000 2.097 159 K HA -0.175 4.148 4.320 0.005 0.000 0.206 159 K C 2.077 178.560 176.600 -0.196 0.000 1.049 159 K CA 1.521 57.745 56.287 -0.106 0.000 0.933 159 K CB -0.080 32.386 32.500 -0.056 0.000 0.717 159 K HN 0.480 nan 8.250 nan 0.000 0.442 160 E N 1.020 120.990 120.200 -0.383 0.000 2.072 160 E HA -0.126 4.227 4.350 0.005 0.000 0.191 160 E C 1.743 178.081 176.600 -0.436 0.000 0.985 160 E CA 0.700 56.758 56.400 -0.570 0.000 0.801 160 E CB -0.089 28.803 29.700 -1.345 0.000 0.750 160 E HN -0.002 nan 8.360 nan 0.000 0.452 161 L N 0.006 120.933 121.223 -0.494 0.000 2.081 161 L HA -0.082 4.261 4.340 0.005 0.000 0.212 161 L C 2.207 178.917 176.870 -0.267 0.000 1.080 161 L CA 2.195 56.682 54.840 -0.588 0.000 0.754 161 L CB -1.219 40.126 42.059 -1.190 0.000 0.893 161 L HN 0.328 nan 8.230 nan 0.000 0.433 162 G N -2.044 106.698 108.800 -0.096 0.000 2.511 162 G HA2 -0.164 3.799 3.960 0.005 0.000 0.217 162 G HA3 -0.164 3.799 3.960 0.005 0.000 0.217 162 G C 1.889 176.802 174.900 0.021 0.000 1.133 162 G CA 0.180 45.342 45.100 0.102 0.000 0.792 162 G HN 0.272 nan 8.290 nan 0.000 0.539 163 R N -0.377 120.090 120.500 -0.056 0.000 2.062 163 R HA 0.177 4.520 4.340 0.005 0.000 0.229 163 R C 2.434 178.713 176.300 -0.035 0.000 1.128 163 R CA 0.652 56.723 56.100 -0.049 0.000 0.960 163 R CB -0.336 29.916 30.300 -0.080 0.000 0.855 163 R HN 0.302 nan 8.270 nan 0.000 0.432 164 L N -0.056 121.129 121.223 -0.062 0.000 2.362 164 L HA -0.070 4.273 4.340 0.005 0.000 0.219 164 L C 0.287 177.168 176.870 0.020 0.000 1.134 164 L CA 0.711 55.531 54.840 -0.034 0.000 0.807 164 L CB -0.045 41.972 42.059 -0.071 0.000 0.927 164 L HN 0.136 nan 8.230 nan 0.000 0.447 165 D N -1.568 118.872 120.400 0.067 0.000 2.714 165 D HA 0.164 4.807 4.640 0.005 0.000 0.264 165 D C -1.955 174.425 176.300 0.133 0.000 1.231 165 D CA -1.419 52.664 54.000 0.139 0.000 0.802 165 D CB 0.855 41.823 40.800 0.279 0.000 1.319 165 D HN -0.197 nan 8.370 nan 0.000 0.528 166 P HA -0.141 nan 4.420 nan 0.000 0.218 166 P C 1.401 178.664 177.300 -0.062 0.000 1.148 166 P CA 0.898 64.001 63.100 0.005 0.000 0.822 166 P CB 0.307 31.999 31.700 -0.013 0.000 0.784 167 K N -0.306 120.016 120.400 -0.130 0.000 2.077 167 K HA -0.237 4.086 4.320 0.005 0.000 0.213 167 K C 0.985 177.314 176.600 -0.452 0.000 1.051 167 K CA 1.844 57.941 56.287 -0.316 0.000 0.929 167 K CB -0.474 31.759 32.500 -0.445 0.000 0.715 167 K HN 0.288 nan 8.250 nan 0.000 0.451 168 H N -1.162 117.841 119.070 -0.112 0.000 2.505 168 H HA 0.199 4.758 4.556 0.005 0.000 0.289 168 H C 1.622 176.731 175.328 -0.366 0.000 1.052 168 H CA 0.438 56.312 56.048 -0.289 0.000 1.156 168 H CB 0.720 30.191 29.762 -0.486 0.000 1.507 168 H HN 0.302 nan 8.280 nan 0.000 0.548 169 K N 0.844 121.213 120.400 -0.051 0.000 2.189 169 K HA -0.235 4.088 4.320 0.005 0.000 0.207 169 K C 1.443 178.033 176.600 -0.017 0.000 1.046 169 K CA 2.174 58.492 56.287 0.052 0.000 0.928 169 K CB -0.646 31.878 32.500 0.041 0.000 0.720 169 K HN 0.434 nan 8.250 nan 0.000 0.458 170 D N -0.370 119.986 120.400 -0.074 0.000 2.149 170 D HA -0.060 4.583 4.640 0.005 0.000 0.201 170 D C 2.183 178.434 176.300 -0.082 0.000 0.972 170 D CA 1.432 55.397 54.000 -0.057 0.000 0.835 170 D CB -0.114 40.656 40.800 -0.050 0.000 0.966 170 D HN 0.398 nan 8.370 nan 0.000 0.476 171 S N 0.145 115.738 115.700 -0.179 0.000 2.370 171 S HA -0.156 4.317 4.470 0.005 0.000 0.226 171 S C 1.829 176.348 174.600 -0.136 0.000 1.033 171 S CA 0.908 58.985 58.200 -0.204 0.000 1.011 171 S CB -0.200 62.788 63.200 -0.353 0.000 0.852 171 S HN 0.244 nan 8.310 nan 0.000 0.457 172 Y N 1.747 122.041 120.300 -0.009 0.000 2.092 172 Y HA -0.103 4.450 4.550 0.006 0.000 0.282 172 Y C 2.987 178.863 175.900 -0.039 0.000 1.126 172 Y CA 0.898 58.974 58.100 -0.040 0.000 1.111 172 Y CB -1.620 36.808 38.460 -0.053 0.000 0.987 172 Y HN 0.134 nan 8.280 nan 0.000 0.489 173 T N 0.704 115.342 114.554 0.140 0.000 2.624 173 T HA -0.354 3.999 4.350 0.005 0.000 0.266 173 T C 1.870 176.595 174.700 0.042 0.000 1.050 173 T CA 2.716 64.853 62.100 0.062 0.000 1.163 173 T CB -0.449 68.442 68.868 0.040 0.000 0.861 173 T HN 0.483 nan 8.240 nan 0.000 0.443 174 K N 0.979 121.397 120.400 0.029 0.000 2.097 174 K HA -0.032 4.291 4.320 0.005 0.000 0.205 174 K C 2.044 178.670 176.600 0.043 0.000 1.050 174 K CA 1.606 57.909 56.287 0.026 0.000 0.938 174 K CB -0.213 32.293 32.500 0.010 0.000 0.718 174 K HN 0.134 nan 8.250 nan 0.000 0.442 175 N N 0.944 119.674 118.700 0.050 0.000 2.223 175 N HA -0.095 4.649 4.740 0.005 0.000 0.185 175 N C 1.694 177.255 175.510 0.085 0.000 1.016 175 N CA 1.468 54.558 53.050 0.066 0.000 0.863 175 N CB -0.332 38.196 38.487 0.068 0.000 0.983 175 N HN 0.460 nan 8.380 nan 0.000 0.429 176 A N 0.780 123.632 122.820 0.053 0.000 1.897 176 A HA -0.063 4.260 4.320 0.005 0.000 0.215 176 A C 2.193 179.828 177.584 0.085 0.000 1.181 176 A CA 1.109 53.161 52.037 0.026 0.000 0.620 176 A CB -0.308 18.680 19.000 -0.020 0.000 0.821 176 A HN 0.173 nan 8.150 nan 0.000 0.443 177 K N -0.301 120.142 120.400 0.071 0.000 2.057 177 K HA -0.098 4.225 4.320 0.005 0.000 0.207 177 K C 2.236 178.896 176.600 0.099 0.000 1.049 177 K CA 1.172 57.504 56.287 0.074 0.000 0.931 177 K CB -0.289 32.240 32.500 0.049 0.000 0.714 177 K HN 0.418 nan 8.250 nan 0.000 0.440 178 A N 0.550 123.431 122.820 0.102 0.000 1.877 178 A HA -0.197 4.126 4.320 0.005 0.000 0.216 178 A C 2.023 179.692 177.584 0.142 0.000 1.186 178 A CA 1.441 53.537 52.037 0.099 0.000 0.620 178 A CB -0.807 18.243 19.000 0.084 0.000 0.822 178 A HN 0.482 nan 8.150 nan 0.000 0.443 179 F N 0.423 120.385 119.950 0.019 0.000 2.146 179 F HA -0.145 4.385 4.527 0.005 0.000 0.298 179 F C 2.273 178.094 175.800 0.035 0.000 1.096 179 F CA 2.132 60.148 58.000 0.027 0.000 1.275 179 F CB -0.037 38.968 39.000 0.009 0.000 1.008 179 F HN 0.192 nan 8.300 nan 0.000 0.480 180 K N 0.951 121.600 120.400 0.415 0.000 2.097 180 K HA -0.203 4.120 4.320 0.005 0.000 0.206 180 K C 2.389 179.069 176.600 0.134 0.000 1.049 180 K CA 1.754 58.205 56.287 0.273 0.000 0.933 180 K CB -0.263 32.342 32.500 0.176 0.000 0.717 180 K HN 0.283 nan 8.250 nan 0.000 0.442 181 K N 1.455 121.912 120.400 0.096 0.000 2.057 181 K HA -0.195 4.128 4.320 0.005 0.000 0.207 181 K C 1.737 178.352 176.600 0.026 0.000 1.049 181 K CA 1.884 58.203 56.287 0.054 0.000 0.931 181 K CB -0.772 31.753 32.500 0.042 0.000 0.714 181 K HN 0.564 nan 8.250 nan 0.000 0.440 182 E N -0.393 119.803 120.200 -0.007 0.000 2.208 182 E HA -0.006 4.347 4.350 0.005 0.000 0.193 182 E C 2.186 178.753 176.600 -0.055 0.000 0.988 182 E CA 0.758 57.126 56.400 -0.053 0.000 0.828 182 E CB -0.137 29.496 29.700 -0.111 0.000 0.763 182 E HN 0.533 nan 8.360 nan 0.000 0.478 183 A N 0.833 123.625 122.820 -0.048 0.000 1.968 183 A HA -0.135 4.188 4.320 0.005 0.000 0.217 183 A C 2.168 179.796 177.584 0.073 0.000 1.169 183 A CA 1.730 53.775 52.037 0.012 0.000 0.638 183 A CB -0.826 18.227 19.000 0.088 0.000 0.812 183 A HN 0.448 nan 8.150 nan 0.000 0.446 184 E N -0.303 119.938 120.200 0.068 0.000 2.072 184 E HA -0.237 4.116 4.350 0.005 0.000 0.191 184 E C 1.949 178.592 176.600 0.070 0.000 0.985 184 E CA 1.586 58.029 56.400 0.072 0.000 0.801 184 E CB -0.694 29.041 29.700 0.059 0.000 0.750 184 E HN 0.810 nan 8.360 nan 0.000 0.452 185 Q N -0.944 118.886 119.800 0.049 0.000 2.020 185 Q HA -0.051 4.292 4.340 0.005 0.000 0.202 185 Q C 2.376 178.412 176.000 0.060 0.000 0.982 185 Q CA 1.614 57.440 55.803 0.038 0.000 0.838 185 Q CB -0.235 28.512 28.738 0.015 0.000 0.899 185 Q HN 0.525 nan 8.270 nan 0.000 0.423 186 L N 0.089 121.360 121.223 0.080 0.000 2.079 186 L HA -0.209 4.134 4.340 0.005 0.000 0.210 186 L C 2.020 179.046 176.870 0.261 0.000 1.081 186 L CA 1.974 56.903 54.840 0.149 0.000 0.752 186 L CB -0.671 41.449 42.059 0.103 0.000 0.896 186 L HN 0.196 nan 8.230 nan 0.000 0.433 187 T N -1.050 113.656 114.554 0.254 0.000 2.777 187 T HA -0.162 4.191 4.350 0.005 0.000 0.266 187 T C 1.838 176.733 174.700 0.325 0.000 1.040 187 T CA 1.437 63.765 62.100 0.379 0.000 1.141 187 T CB -0.244 68.762 68.868 0.230 0.000 0.868 187 T HN 0.409 nan 8.240 nan 0.000 0.444 188 E N 0.862 121.163 120.200 0.168 0.000 2.077 188 E HA -0.142 4.211 4.350 0.005 0.000 0.193 188 E C 2.239 178.862 176.600 0.039 0.000 0.989 188 E CA 1.127 57.587 56.400 0.099 0.000 0.800 188 E CB -0.329 29.399 29.700 0.047 0.000 0.746 188 E HN 0.768 nan 8.360 nan 0.000 0.452 189 E N -1.024 119.165 120.200 -0.018 0.000 2.072 189 E HA -0.177 4.176 4.350 0.005 0.000 0.191 189 E C 1.827 178.167 176.600 -0.434 0.000 0.985 189 E CA 1.172 57.440 56.400 -0.220 0.000 0.801 189 E CB -0.169 29.369 29.700 -0.269 0.000 0.750 189 E HN 0.573 nan 8.360 nan 0.000 0.452 190 Y N 0.133 120.290 120.300 -0.238 0.000 2.475 190 Y HA -0.006 4.547 4.550 0.005 0.000 0.289 190 Y C 2.454 178.236 175.900 -0.196 0.000 1.121 190 Y CA 1.198 58.991 58.100 -0.512 0.000 1.257 190 Y CB 0.168 38.164 38.460 -0.775 0.000 1.026 190 Y HN 0.053 nan 8.280 nan 0.000 0.555 191 T N -1.125 113.628 114.554 0.331 0.000 2.833 191 T HA -0.217 4.136 4.350 0.005 0.000 0.269 191 T C 1.989 176.801 174.700 0.187 0.000 1.054 191 T CA 1.476 63.846 62.100 0.452 0.000 1.135 191 T CB -0.175 68.891 68.868 0.330 0.000 0.869 191 T HN 0.238 nan 8.240 nan 0.000 0.466 192 Q N 0.301 120.103 119.800 0.004 0.000 2.123 192 Q HA 0.104 4.447 4.340 0.005 0.000 0.196 192 Q C 2.466 178.370 176.000 -0.160 0.000 0.958 192 Q CA 0.875 56.640 55.803 -0.062 0.000 0.841 192 Q CB -0.130 28.545 28.738 -0.105 0.000 0.915 192 Q HN 0.604 nan 8.270 nan 0.000 0.455 193 K N -0.655 119.490 120.400 -0.424 0.000 2.103 193 K HA -0.069 4.254 4.320 0.005 0.000 0.207 193 K C 1.608 177.993 176.600 -0.359 0.000 1.048 193 K CA 1.595 57.475 56.287 -0.678 0.000 0.930 193 K CB -0.155 31.405 32.500 -1.566 0.000 0.716 193 K HN 0.384 nan 8.250 nan 0.000 0.444 194 F N 0.447 120.364 119.950 -0.055 0.000 2.776 194 F HA 0.070 4.600 4.527 0.006 0.000 0.300 194 F C 1.899 177.761 175.800 0.104 0.000 1.116 194 F CA 0.114 58.162 58.000 0.081 0.000 1.375 194 F CB 0.290 39.347 39.000 0.095 0.000 1.109 194 F HN -0.148 nan 8.300 nan 0.000 0.585 195 K N 0.809 121.348 120.400 0.231 0.000 2.288 195 K HA -0.078 4.246 4.320 0.005 0.000 0.201 195 K C 0.396 177.080 176.600 0.141 0.000 1.048 195 K CA 0.935 57.325 56.287 0.171 0.000 0.956 195 K CB 0.023 32.593 32.500 0.117 0.000 0.746 195 K HN 0.217 nan 8.250 nan 0.000 0.461 196 K N 1.049 121.530 120.400 0.136 0.000 3.135 196 K HA 0.133 4.456 4.320 0.005 0.000 0.210 196 K C -0.677 176.016 176.600 0.154 0.000 1.176 196 K CA -0.337 56.020 56.287 0.117 0.000 1.064 196 K CB 1.043 33.588 32.500 0.075 0.000 1.009 196 K HN -0.116 nan 8.250 nan 0.000 0.472 197 V N -2.882 117.153 119.914 0.200 0.000 2.532 197 V HA 0.521 4.644 4.120 0.005 0.000 0.295 197 V C 1.224 177.393 176.094 0.125 0.000 1.041 197 V CA -0.906 61.506 62.300 0.187 0.000 0.926 197 V CB 1.252 33.252 31.823 0.295 0.000 0.992 197 V HN 0.358 nan 8.190 nan 0.000 0.457 198 R N 1.330 121.879 120.500 0.080 0.000 2.339 198 R HA 0.387 4.730 4.340 0.005 0.000 0.199 198 R C 0.958 177.300 176.300 0.071 0.000 1.018 198 R CA 0.991 57.127 56.100 0.060 0.000 1.036 198 R CB -0.890 29.429 30.300 0.032 0.000 0.899 198 R HN 1.114 nan 8.270 nan 0.000 0.473 199 S N -1.189 114.570 115.700 0.098 0.000 2.605 199 S HA 0.367 4.840 4.470 0.005 0.000 0.279 199 S C -0.679 174.003 174.600 0.137 0.000 1.166 199 S CA -0.650 57.613 58.200 0.105 0.000 0.975 199 S CB 1.126 64.381 63.200 0.091 0.000 1.111 199 S HN 0.446 nan 8.310 nan 0.000 0.465 200 K N 2.060 122.538 120.400 0.130 0.000 2.387 200 K HA 0.220 4.543 4.320 0.005 0.000 0.203 200 K C -0.365 176.325 176.600 0.149 0.000 1.030 200 K CA 0.016 56.383 56.287 0.133 0.000 1.099 200 K CB 1.074 33.639 32.500 0.108 0.000 0.863 200 K HN 0.510 nan 8.250 nan 0.000 0.529 201 T N 1.681 116.328 114.554 0.155 0.000 2.807 201 T HA 0.499 4.852 4.350 0.005 0.000 0.279 201 T C -0.707 174.165 174.700 0.287 0.000 0.993 201 T CA -0.681 61.494 62.100 0.125 0.000 0.970 201 T CB 0.703 69.538 68.868 -0.055 0.000 0.950 201 T HN 0.079 nan 8.240 nan 0.000 0.441 202 F N 0.490 120.494 119.950 0.090 0.000 2.603 202 F HA 0.909 5.440 4.527 0.006 0.000 0.317 202 F C -1.312 174.587 175.800 0.165 0.000 1.066 202 F CA -1.575 56.516 58.000 0.151 0.000 0.941 202 F CB 0.794 39.891 39.000 0.161 0.000 1.291 202 F HN 0.262 nan 8.300 nan 0.000 0.472 203 V N 1.309 121.397 119.914 0.291 0.000 2.555 203 V HA 0.764 4.887 4.120 0.005 0.000 0.302 203 V C -0.276 175.976 176.094 0.264 0.000 1.038 203 V CA -0.230 62.148 62.300 0.129 0.000 0.887 203 V CB 1.844 33.734 31.823 0.113 0.000 0.991 203 V HN 1.139 nan 8.190 nan 0.000 0.434 204 T N 0.534 115.172 114.554 0.139 0.000 2.916 204 T HA 0.418 4.771 4.350 0.005 0.000 0.292 204 T C 0.453 175.248 174.700 0.157 0.000 1.055 204 T CA -0.513 61.719 62.100 0.221 0.000 1.009 204 T CB 2.082 71.106 68.868 0.261 0.000 1.118 204 T HN 0.431 nan 8.240 nan 0.000 0.497 205 Q N 0.776 120.702 119.800 0.210 0.000 2.096 205 Q HA -0.115 4.228 4.340 0.005 0.000 0.204 205 Q C 0.821 176.941 176.000 0.199 0.000 0.982 205 Q CA 1.663 57.580 55.803 0.190 0.000 0.850 205 Q CB -0.173 28.704 28.738 0.231 0.000 0.901 205 Q HN 0.895 nan 8.270 nan 0.000 0.422 206 H N -3.206 115.916 119.070 0.086 0.000 2.894 206 H HA 0.384 4.943 4.556 0.005 0.000 0.368 206 H C -0.982 174.301 175.328 -0.074 0.000 1.181 206 H CA -0.472 55.570 56.048 -0.011 0.000 1.146 206 H CB 0.738 30.480 29.762 -0.034 0.000 1.839 206 H HN -0.097 nan 8.280 nan 0.000 0.557 207 T N 1.878 116.327 114.554 -0.175 0.000 3.842 207 T HA 0.358 4.711 4.350 0.005 0.000 0.267 207 T C 0.980 175.246 174.700 -0.723 0.000 1.173 207 T CA 0.356 62.270 62.100 -0.311 0.000 1.142 207 T CB -0.637 68.122 68.868 -0.181 0.000 1.191 207 T HN 0.654 nan 8.240 nan 0.000 0.895 208 A N 1.340 123.561 122.820 -0.998 0.000 2.469 208 A HA 0.488 4.811 4.320 0.005 0.000 0.245 208 A C 0.677 177.521 177.584 -1.233 0.000 1.221 208 A CA -0.338 50.735 52.037 -1.606 0.000 0.946 208 A CB 0.118 18.133 19.000 -1.641 0.000 1.049 208 A HN 0.654 nan 8.150 nan 0.000 0.529 209 F N -0.452 119.311 119.950 -0.313 0.000 2.791 209 F HA 0.139 4.669 4.527 0.005 0.000 0.316 209 F C 2.041 177.796 175.800 -0.074 0.000 1.134 209 F CA 0.382 58.324 58.000 -0.097 0.000 1.222 209 F CB 0.298 39.355 39.000 0.095 0.000 1.034 209 F HN 0.193 nan 8.300 nan 0.000 0.516 210 S N -0.136 115.512 115.700 -0.087 0.000 2.383 210 S HA -0.262 4.211 4.470 0.005 0.000 0.229 210 S C 1.779 176.249 174.600 -0.216 0.000 1.030 210 S CA 1.594 59.679 58.200 -0.192 0.000 1.002 210 S CB -0.562 62.446 63.200 -0.320 0.000 0.829 210 S HN 0.457 nan 8.310 nan 0.000 0.467 211 Y N 1.322 121.591 120.300 -0.052 0.000 2.184 211 Y HA 0.157 4.710 4.550 0.005 0.000 0.290 211 Y C 2.476 178.354 175.900 -0.037 0.000 1.129 211 Y CA 0.999 59.069 58.100 -0.049 0.000 1.144 211 Y CB -0.620 37.799 38.460 -0.068 0.000 0.995 211 Y HN 0.258 nan 8.280 nan 0.000 0.513 212 L N 0.013 121.343 121.223 0.179 0.000 2.013 212 L HA -0.310 4.033 4.340 0.005 0.000 0.212 212 L C 2.520 179.480 176.870 0.149 0.000 1.073 212 L CA 1.825 56.773 54.840 0.180 0.000 0.753 212 L CB -0.641 41.595 42.059 0.295 0.000 0.890 212 L HN 0.262 nan 8.230 nan 0.000 0.432 213 A N 0.067 122.995 122.820 0.180 0.000 1.873 213 A HA -0.295 4.028 4.320 0.005 0.000 0.218 213 A C 2.272 179.875 177.584 0.032 0.000 1.193 213 A CA 2.350 54.478 52.037 0.152 0.000 0.629 213 A CB -0.645 18.417 19.000 0.104 0.000 0.826 213 A HN 0.547 nan 8.150 nan 0.000 0.447 214 K N -1.184 119.196 120.400 -0.033 0.000 2.063 214 K HA -0.205 4.118 4.320 0.005 0.000 0.208 214 K C 2.299 178.844 176.600 -0.093 0.000 1.048 214 K CA 1.596 57.847 56.287 -0.060 0.000 0.928 214 K CB -0.188 32.264 32.500 -0.080 0.000 0.713 214 K HN 0.333 nan 8.250 nan 0.000 0.442 215 R N 0.584 120.970 120.500 -0.191 0.000 2.096 215 R HA -0.103 4.240 4.340 0.005 0.000 0.235 215 R C 0.980 176.999 176.300 -0.467 0.000 1.127 215 R CA 1.487 57.333 56.100 -0.423 0.000 0.968 215 R CB -0.132 29.715 30.300 -0.754 0.000 0.861 215 R HN 0.085 nan 8.270 nan 0.000 0.440 216 F N -0.698 119.269 119.950 0.027 0.000 2.668 216 F HA 0.399 4.929 4.527 0.005 0.000 0.301 216 F C 1.156 176.960 175.800 0.006 0.000 1.106 216 F CA -0.161 57.859 58.000 0.033 0.000 1.289 216 F CB 0.621 39.572 39.000 -0.083 0.000 1.006 216 F HN 0.212 nan 8.300 nan 0.000 0.535 217 G N 1.329 110.200 108.800 0.118 0.000 2.249 217 G HA2 -0.286 3.677 3.960 0.005 0.000 0.273 217 G HA3 -0.286 3.677 3.960 0.005 0.000 0.273 217 G C -0.084 174.862 174.900 0.076 0.000 1.036 217 G CA 0.249 45.404 45.100 0.092 0.000 0.824 217 G HN 0.352 nan 8.290 nan 0.000 0.504 218 L N -1.897 119.363 121.223 0.062 0.000 2.304 218 L HA 0.879 5.222 4.340 0.005 0.000 0.268 218 L C 0.245 177.138 176.870 0.038 0.000 1.010 218 L CA -1.361 53.527 54.840 0.080 0.000 0.813 218 L CB 1.686 43.828 42.059 0.139 0.000 1.315 218 L HN -0.029 nan 8.230 nan 0.000 0.445 219 K N 0.476 120.877 120.400 0.001 0.000 2.316 219 K HA 0.526 4.849 4.320 0.005 0.000 0.251 219 K C -1.255 175.157 176.600 -0.314 0.000 0.934 219 K CA -0.551 55.660 56.287 -0.128 0.000 0.802 219 K CB 2.020 34.417 32.500 -0.172 0.000 1.171 219 K HN 0.480 nan 8.250 nan 0.000 0.426 220 Q N 1.619 121.168 119.800 -0.418 0.000 2.495 220 Q HA 0.786 5.129 4.340 0.005 0.000 0.287 220 Q C -1.782 173.903 176.000 -0.524 0.000 1.078 220 Q CA -1.088 54.301 55.803 -0.690 0.000 0.793 220 Q CB 1.835 29.939 28.738 -1.056 0.000 1.459 220 Q HN 0.362 nan 8.270 nan 0.000 0.422 221 L N -0.152 120.716 121.223 -0.592 0.000 2.445 221 L HA 0.941 5.284 4.340 0.005 0.000 0.262 221 L C -0.788 175.857 176.870 -0.375 0.000 0.974 221 L CA -0.198 54.274 54.840 -0.613 0.000 0.822 221 L CB 2.539 43.897 42.059 -1.169 0.000 1.339 221 L HN 0.892 nan 8.230 nan 0.000 0.409 222 G N 3.422 112.061 108.800 -0.269 0.000 2.389 222 G HA2 0.457 4.420 3.960 0.005 0.000 0.328 222 G HA3 0.457 4.420 3.960 0.005 0.000 0.328 222 G C 0.682 175.518 174.900 -0.107 0.000 1.133 222 G CA -0.546 44.472 45.100 -0.136 0.000 0.891 222 G HN 0.788 nan 8.290 nan 0.000 0.485 223 I N 0.553 121.103 120.570 -0.034 0.000 2.142 223 I HA -0.125 4.048 4.170 0.005 0.000 0.240 223 I C 1.458 177.572 176.117 -0.004 0.000 1.078 223 I CA 0.999 62.292 61.300 -0.011 0.000 1.343 223 I CB -0.250 37.767 38.000 0.029 0.000 1.046 223 I HN 0.290 nan 8.210 nan 0.000 0.405 224 S N 0.193 115.910 115.700 0.027 0.000 2.693 224 S HA 0.497 4.970 4.470 0.005 0.000 0.276 224 S C 0.539 175.142 174.600 0.006 0.000 1.192 224 S CA -0.435 57.776 58.200 0.017 0.000 0.994 224 S CB 1.492 64.706 63.200 0.023 0.000 1.012 224 S HN 0.363 nan 8.310 nan 0.000 0.550 225 G N 0.449 109.243 108.800 -0.011 0.000 2.608 225 G HA2 0.179 4.142 3.960 0.005 0.000 0.212 225 G HA3 0.179 4.142 3.960 0.005 0.000 0.212 225 G C 0.880 175.791 174.900 0.018 0.000 1.572 225 G CA -0.370 44.721 45.100 -0.016 0.000 1.064 225 G HN 0.543 nan 8.290 nan 0.000 0.556 226 I N 0.078 120.665 120.570 0.028 0.000 2.361 226 I HA -0.038 4.136 4.170 0.005 0.000 0.251 226 I C 1.652 177.753 176.117 -0.026 0.000 1.133 226 I CA 1.080 62.454 61.300 0.123 0.000 1.413 226 I CB -0.781 37.304 38.000 0.142 0.000 1.073 226 I HN 0.255 nan 8.210 nan 0.000 0.424 227 S N 1.323 116.871 115.700 -0.254 0.000 2.501 227 S HA 0.403 4.876 4.470 0.005 0.000 0.301 227 S C -1.707 172.646 174.600 -0.412 0.000 1.096 227 S CA -1.396 56.410 58.200 -0.657 0.000 1.063 227 S CB 1.937 64.923 63.200 -0.356 0.000 1.042 227 S HN -0.084 nan 8.310 nan 0.000 0.494 228 P HA 0.128 nan 4.420 nan 0.000 0.239 228 P C 0.094 177.323 177.300 -0.118 0.000 1.184 228 P CA 0.837 63.748 63.100 -0.315 0.000 0.760 228 P CB -0.350 31.124 31.700 -0.376 0.000 0.884 229 E N -0.796 119.339 120.200 -0.107 0.000 2.191 229 E HA 0.604 4.957 4.350 0.005 0.000 0.263 229 E C 0.087 176.668 176.600 -0.032 0.000 0.881 229 E CA -0.507 55.870 56.400 -0.038 0.000 0.757 229 E CB 0.873 nan 29.700 nan 0.000 1.147 229 E HN 0.279 nan 8.360 nan 0.000 0.414 230 Q N 0.841 120.631 119.800 -0.017 0.000 3.331 230 Q HA 0.652 4.995 4.340 0.005 0.000 0.279 230 Q C 0.229 176.228 176.000 -0.001 0.000 1.025 230 Q CA -0.119 55.680 55.803 -0.006 0.000 0.743 230 Q CB -0.213 nan 28.738 nan 0.000 2.725 230 Q HN 0.755 nan 8.270 nan 0.000 0.380 231 E N 1.621 121.825 120.200 0.007 0.000 2.422 231 E HA 0.287 4.640 4.350 0.005 0.000 0.260 231 E C -1.962 174.642 176.600 0.007 0.000 1.108 231 E CA -1.155 55.252 56.400 0.012 0.000 0.943 231 E CB 0.352 30.062 29.700 0.016 0.000 0.961 231 E HN 0.522 nan 8.360 nan 0.000 0.443 232 P HA 0.016 nan 4.420 nan 0.000 0.286 232 P C -0.581 176.723 177.300 0.006 0.000 1.269 232 P CA -0.335 62.767 63.100 0.003 0.000 0.787 232 P CB 0.980 32.682 31.700 0.003 0.000 0.920 233 S N 4.014 119.716 115.700 0.004 0.000 2.564 233 S HA -0.009 4.464 4.470 0.005 0.000 0.263 233 S C -1.582 173.023 174.600 0.009 0.000 1.378 233 S CA -0.499 57.705 58.200 0.006 0.000 0.996 233 S CB -1.137 62.065 63.200 0.004 0.000 0.881 233 S HN 0.388 nan 8.310 nan 0.000 0.555 234 P HA 0.185 nan 4.420 nan 0.000 0.245 234 P C 1.221 178.528 177.300 0.012 0.000 1.206 234 P CA 0.269 63.376 63.100 0.012 0.000 0.781 234 P CB 0.095 31.802 31.700 0.012 0.000 0.994 235 R N 0.458 120.964 120.500 0.010 0.000 2.062 235 R HA -0.009 4.334 4.340 0.005 0.000 0.226 235 R C 2.020 178.327 176.300 0.012 0.000 1.125 235 R CA 1.213 57.320 56.100 0.011 0.000 0.966 235 R CB -0.274 30.031 30.300 0.008 0.000 0.861 235 R HN 0.142 nan 8.270 nan 0.000 0.433 236 Q N 0.287 120.091 119.800 0.008 0.000 2.437 236 Q HA -0.126 4.217 4.340 0.005 0.000 0.210 236 Q C 1.919 177.925 176.000 0.010 0.000 0.972 236 Q CA 0.735 56.541 55.803 0.005 0.000 0.903 236 Q CB 0.091 28.826 28.738 -0.005 0.000 0.967 236 Q HN 0.343 nan 8.270 nan 0.000 0.486 237 L N 0.421 121.653 121.223 0.015 0.000 2.162 237 L HA -0.074 4.269 4.340 0.005 0.000 0.205 237 L C 2.521 179.409 176.870 0.030 0.000 1.086 237 L CA 1.351 56.204 54.840 0.021 0.000 0.778 237 L CB -0.294 41.778 42.059 0.021 0.000 0.928 237 L HN 0.042 nan 8.230 nan 0.000 0.446 238 K N 0.187 120.604 120.400 0.028 0.000 2.009 238 K HA -0.254 4.069 4.320 0.005 0.000 0.210 238 K C 1.814 178.443 176.600 0.048 0.000 1.049 238 K CA 2.121 58.428 56.287 0.033 0.000 0.929 238 K CB -1.245 31.271 32.500 0.026 0.000 0.714 238 K HN 0.645 nan 8.250 nan 0.000 0.440 239 E N -0.112 120.116 120.200 0.047 0.000 2.118 239 E HA -0.107 4.246 4.350 0.005 0.000 0.195 239 E C 2.138 178.801 176.600 0.106 0.000 0.992 239 E CA 1.346 57.787 56.400 0.068 0.000 0.804 239 E CB -0.350 29.377 29.700 0.044 0.000 0.741 239 E HN 0.631 nan 8.360 nan 0.000 0.458 240 I N 1.210 121.822 120.570 0.070 0.000 2.252 240 I HA -0.284 3.889 4.170 0.005 0.000 0.245 240 I C 2.485 178.689 176.117 0.145 0.000 1.102 240 I CA 1.098 62.448 61.300 0.083 0.000 1.385 240 I CB -0.342 37.673 38.000 0.026 0.000 1.064 240 I HN 0.104 nan 8.210 nan 0.000 0.414 241 Q N 0.677 120.537 119.800 0.100 0.000 2.096 241 Q HA -0.228 4.115 4.340 0.005 0.000 0.204 241 Q C 1.748 177.809 176.000 0.103 0.000 0.982 241 Q CA 1.607 57.464 55.803 0.090 0.000 0.850 241 Q CB -0.256 28.515 28.738 0.056 0.000 0.901 241 Q HN 0.514 nan 8.270 nan 0.000 0.422 242 D N 0.388 120.852 120.400 0.107 0.000 2.097 242 D HA -0.139 4.504 4.640 0.005 0.000 0.197 242 D C 1.562 177.933 176.300 0.118 0.000 0.984 242 D CA 0.753 54.804 54.000 0.084 0.000 0.826 242 D CB -0.430 40.414 40.800 0.073 0.000 0.973 242 D HN 0.133 nan 8.370 nan 0.000 0.460 243 F N 1.449 121.440 119.950 0.069 0.000 2.091 243 F HA -0.262 4.268 4.527 0.006 0.000 0.299 243 F C 2.245 178.148 175.800 0.171 0.000 1.103 243 F CA 1.161 59.253 58.000 0.155 0.000 1.228 243 F CB -0.175 38.895 39.000 0.116 0.000 0.984 243 F HN -0.211 nan 8.300 nan 0.000 0.477 244 V N 0.513 120.602 119.914 0.291 0.000 2.287 244 V HA -0.352 3.771 4.120 0.005 0.000 0.248 244 V C 2.281 178.401 176.094 0.044 0.000 1.053 244 V CA 2.483 64.885 62.300 0.171 0.000 1.027 244 V CB -0.623 31.286 31.823 0.144 0.000 0.646 244 V HN 0.309 nan 8.190 nan 0.000 0.447 245 K N -0.187 120.221 120.400 0.013 0.000 2.057 245 K HA -0.193 4.130 4.320 0.005 0.000 0.206 245 K C 2.183 178.716 176.600 -0.112 0.000 1.050 245 K CA 1.532 57.797 56.287 -0.036 0.000 0.935 245 K CB -0.223 32.260 32.500 -0.028 0.000 0.715 245 K HN 0.552 nan 8.250 nan 0.000 0.439 246 E N 0.092 120.180 120.200 -0.186 0.000 2.097 246 E HA -0.217 4.136 4.350 0.005 0.000 0.196 246 E C 0.732 176.984 176.600 -0.580 0.000 1.000 246 E CA 1.417 57.568 56.400 -0.415 0.000 0.804 246 E CB 0.054 29.410 29.700 -0.573 0.000 0.740 246 E HN 0.403 nan 8.360 nan 0.000 0.454 247 Y N -0.278 119.845 120.300 -0.295 0.000 2.531 247 Y HA 0.240 4.793 4.550 0.005 0.000 0.249 247 Y C 0.062 175.877 175.900 -0.142 0.000 1.168 247 Y CA -0.184 57.757 58.100 -0.266 0.000 1.226 247 Y CB 0.439 38.626 38.460 -0.455 0.000 1.177 247 Y HN -0.029 nan 8.280 nan 0.000 0.527 248 N N 1.032 119.726 118.700 -0.010 0.000 2.642 248 N HA -0.171 4.572 4.740 0.005 0.000 0.269 248 N C -1.331 174.206 175.510 0.045 0.000 1.073 248 N CA 0.311 53.365 53.050 0.007 0.000 0.748 248 N CB -0.950 37.534 38.487 -0.005 0.000 0.894 248 N HN 0.033 nan 8.380 nan 0.000 0.548 249 V N 3.051 123.001 119.914 0.060 0.000 2.406 249 V HA 0.200 4.323 4.120 0.005 0.000 0.272 249 V C 1.296 177.417 176.094 0.044 0.000 1.043 249 V CA -0.311 62.041 62.300 0.087 0.000 0.915 249 V CB 1.674 33.583 31.823 0.144 0.000 0.988 249 V HN 0.248 nan 8.190 nan 0.000 0.466 250 K N 2.104 122.519 120.400 0.025 0.000 2.361 250 K HA 0.221 4.544 4.320 0.005 0.000 0.194 250 K C 0.485 177.041 176.600 -0.072 0.000 1.032 250 K CA 0.289 56.566 56.287 -0.018 0.000 1.048 250 K CB 0.677 33.166 32.500 -0.017 0.000 0.842 250 K HN 0.624 nan 8.250 nan 0.000 0.526 251 T N 2.014 116.507 114.554 -0.102 0.000 2.879 251 T HA 0.445 4.798 4.350 0.005 0.000 0.290 251 T C -0.452 174.082 174.700 -0.276 0.000 0.993 251 T CA -0.612 61.319 62.100 -0.282 0.000 0.975 251 T CB 1.703 70.254 68.868 -0.528 0.000 0.981 251 T HN -0.201 nan 8.240 nan 0.000 0.439 252 I N 3.133 123.540 120.570 -0.272 0.000 2.385 252 I HA 0.420 4.593 4.170 0.005 0.000 0.294 252 I C -0.487 175.455 176.117 -0.292 0.000 0.988 252 I CA -0.967 60.238 61.300 -0.160 0.000 1.265 252 I CB 0.675 38.629 38.000 -0.076 0.000 1.388 252 I HN 0.597 nan 8.210 nan 0.000 0.480 253 F N 4.337 124.305 119.950 0.029 0.000 2.332 253 F HA 0.573 5.103 4.527 0.005 0.000 0.368 253 F C 0.840 176.673 175.800 0.055 0.000 1.110 253 F CA -0.471 57.541 58.000 0.020 0.000 1.087 253 F CB 1.168 40.159 39.000 -0.015 0.000 1.235 253 F HN 0.544 nan 8.300 nan 0.000 0.470 254 A N 3.393 126.329 122.820 0.194 0.000 2.267 254 A HA 0.641 4.964 4.320 0.005 0.000 0.271 254 A C -0.126 177.591 177.584 0.221 0.000 1.131 254 A CA -0.423 51.725 52.037 0.185 0.000 0.818 254 A CB 0.490 19.571 19.000 0.136 0.000 1.118 254 A HN 0.780 nan 8.150 nan 0.000 0.501 255 E N -0.893 119.433 120.200 0.210 0.000 2.340 255 E HA 0.341 4.694 4.350 0.005 0.000 0.273 255 E C -1.107 175.598 176.600 0.175 0.000 0.891 255 E CA -0.764 55.768 56.400 0.221 0.000 0.757 255 E CB 1.311 31.185 29.700 0.290 0.000 1.231 255 E HN 0.412 nan 8.360 nan 0.000 0.439 256 D N 2.077 122.570 120.400 0.155 0.000 2.133 256 D HA -0.217 4.426 4.640 0.005 0.000 0.195 256 D C 1.866 178.235 176.300 0.115 0.000 0.997 256 D CA 2.273 56.345 54.000 0.120 0.000 0.840 256 D CB -0.652 40.208 40.800 0.100 0.000 0.947 256 D HN 0.737 nan 8.370 nan 0.000 0.452 257 N N 0.267 119.047 118.700 0.133 0.000 2.457 257 N HA 0.074 4.817 4.740 0.005 0.000 0.180 257 N C 0.867 176.442 175.510 0.109 0.000 1.050 257 N CA 0.574 53.695 53.050 0.118 0.000 0.906 257 N CB 0.118 38.686 38.487 0.135 0.000 0.968 257 N HN -0.006 nan 8.380 nan 0.000 0.445 258 V N 1.123 121.111 119.914 0.123 0.000 2.630 258 V HA 0.250 4.373 4.120 0.005 0.000 0.305 258 V C 0.081 176.234 176.094 0.099 0.000 1.046 258 V CA -1.349 61.016 62.300 0.108 0.000 0.934 258 V CB 1.669 33.569 31.823 0.128 0.000 1.003 258 V HN 0.598 nan 8.190 nan 0.000 0.451 259 N N 4.337 123.085 118.700 0.080 0.000 2.483 259 N HA 0.128 4.871 4.740 0.005 0.000 0.264 259 N C -2.003 173.559 175.510 0.088 0.000 1.197 259 N CA -0.981 52.112 53.050 0.073 0.000 0.927 259 N CB 1.685 40.204 38.487 0.054 0.000 1.065 259 N HN 0.397 nan 8.380 nan 0.000 0.461 260 P HA 0.146 nan 4.420 nan 0.000 0.256 260 P C 0.717 178.105 177.300 0.146 0.000 1.384 260 P CA 0.273 63.458 63.100 0.140 0.000 0.879 260 P CB 0.128 31.942 31.700 0.191 0.000 1.403 261 K N 0.829 121.285 120.400 0.093 0.000 2.002 261 K HA -0.107 4.216 4.320 0.005 0.000 0.209 261 K C 1.779 178.437 176.600 0.096 0.000 1.048 261 K CA 1.540 57.873 56.287 0.076 0.000 0.930 261 K CB -1.647 30.878 32.500 0.042 0.000 0.714 261 K HN 0.156 nan 8.250 nan 0.000 0.438 262 I N 0.536 121.154 120.570 0.080 0.000 2.315 262 I HA -0.137 4.037 4.170 0.005 0.000 0.248 262 I C 2.976 179.140 176.117 0.078 0.000 1.117 262 I CA 1.069 62.411 61.300 0.070 0.000 1.404 262 I CB -0.436 37.596 38.000 0.054 0.000 1.071 262 I HN 0.406 nan 8.210 nan 0.000 0.419 263 A N -0.089 122.784 122.820 0.089 0.000 1.972 263 A HA -0.233 4.090 4.320 0.005 0.000 0.219 263 A C 2.241 179.848 177.584 0.039 0.000 1.169 263 A CA 1.417 53.492 52.037 0.064 0.000 0.635 263 A CB -0.834 18.208 19.000 0.070 0.000 0.810 263 A HN 0.416 nan 8.150 nan 0.000 0.446 264 H N -0.798 118.286 119.070 0.023 0.000 2.343 264 H HA 0.056 4.615 4.556 0.005 0.000 0.303 264 H C 2.564 177.899 175.328 0.013 0.000 1.068 264 H CA 1.358 57.414 56.048 0.014 0.000 1.359 264 H CB -0.084 29.687 29.762 0.015 0.000 1.402 264 H HN 0.492 nan 8.280 nan 0.000 0.515 265 A N 0.970 123.881 122.820 0.151 0.000 1.902 265 A HA -0.125 4.198 4.320 0.005 0.000 0.217 265 A C 2.589 180.206 177.584 0.054 0.000 1.181 265 A CA 1.229 53.320 52.037 0.089 0.000 0.623 265 A CB -0.774 18.268 19.000 0.069 0.000 0.818 265 A HN 0.312 nan 8.150 nan 0.000 0.443 266 I N -0.171 120.426 120.570 0.045 0.000 2.163 266 I HA -0.300 3.873 4.170 0.005 0.000 0.243 266 I C 2.911 179.037 176.117 0.015 0.000 1.085 266 I CA 1.236 62.556 61.300 0.032 0.000 1.347 266 I CB -0.214 37.807 38.000 0.035 0.000 1.044 266 I HN 0.347 nan 8.210 nan 0.000 0.408 267 A N 0.688 123.501 122.820 -0.012 0.000 1.969 267 A HA -0.195 4.128 4.320 0.005 0.000 0.218 267 A C 2.559 180.130 177.584 -0.022 0.000 1.169 267 A CA 2.092 54.103 52.037 -0.042 0.000 0.635 267 A CB -0.789 18.140 19.000 -0.119 0.000 0.810 267 A HN 0.371 nan 8.150 nan 0.000 0.445 268 K N 0.134 120.538 120.400 0.006 0.000 2.002 268 K HA -0.117 4.206 4.320 0.005 0.000 0.209 268 K C 2.211 178.820 176.600 0.016 0.000 1.048 268 K CA 2.152 58.453 56.287 0.023 0.000 0.930 268 K CB -1.453 31.079 32.500 0.053 0.000 0.714 268 K HN 0.997 nan 8.250 nan 0.000 0.438 269 S N 0.061 115.773 115.700 0.020 0.000 2.607 269 S HA -0.038 4.435 4.470 0.005 0.000 0.224 269 S C 1.506 176.115 174.600 0.014 0.000 0.969 269 S CA 1.387 59.598 58.200 0.019 0.000 0.927 269 S CB -0.377 62.837 63.200 0.023 0.000 0.772 269 S HN 0.770 nan 8.310 nan 0.000 0.533 270 T N -4.548 110.012 114.554 0.011 0.000 3.087 270 T HA 0.516 4.869 4.350 0.005 0.000 0.283 270 T C 1.286 175.986 174.700 -0.000 0.000 0.956 270 T CA 0.492 62.598 62.100 0.009 0.000 0.894 270 T CB 0.038 68.918 68.868 0.021 0.000 1.160 270 T HN 1.169 nan 8.240 nan 0.000 0.532 271 G N 1.397 110.193 108.800 -0.007 0.000 2.147 271 G HA2 0.074 4.037 3.960 0.005 0.000 0.244 271 G HA3 0.074 4.037 3.960 0.005 0.000 0.244 271 G C 0.252 175.135 174.900 -0.028 0.000 1.005 271 G CA -0.026 45.065 45.100 -0.015 0.000 0.713 271 G HN 1.277 nan 8.290 nan 0.000 0.515 272 A N -0.235 122.562 122.820 -0.038 0.000 2.282 272 A HA 0.794 5.117 4.320 0.005 0.000 0.319 272 A C 0.592 178.118 177.584 -0.097 0.000 1.121 272 A CA 0.107 52.107 52.037 -0.062 0.000 0.836 272 A CB 0.694 19.660 19.000 -0.056 0.000 1.146 272 A HN 1.016 nan 8.150 nan 0.000 0.494 273 K N 0.517 120.842 120.400 -0.126 0.000 2.144 273 K HA 0.543 4.866 4.320 0.005 0.000 0.270 273 K C -1.248 175.216 176.600 -0.226 0.000 1.005 273 K CA -0.505 55.688 56.287 -0.156 0.000 0.932 273 K CB 1.214 33.635 32.500 -0.132 0.000 1.021 273 K HN 0.190 nan 8.250 nan 0.000 0.462 274 V N 4.025 123.791 119.914 -0.247 0.000 2.334 274 V HA 0.184 4.307 4.120 0.005 0.000 0.267 274 V C -0.035 175.938 176.094 -0.202 0.000 1.040 274 V CA -0.627 61.512 62.300 -0.269 0.000 0.866 274 V CB 0.472 32.056 31.823 -0.397 0.000 1.019 274 V HN 0.712 nan 8.190 nan 0.000 0.468 275 K N 2.382 122.628 120.400 -0.256 0.000 2.393 275 K HA 0.668 4.991 4.320 0.005 0.000 0.241 275 K C -0.098 176.523 176.600 0.036 0.000 1.055 275 K CA -0.651 55.555 56.287 -0.135 0.000 0.951 275 K CB 1.700 34.070 32.500 -0.217 0.000 1.285 275 K HN 0.500 nan 8.250 nan 0.000 0.500 276 T N 1.353 116.007 114.554 0.166 0.000 2.797 276 T HA 0.520 4.873 4.350 0.005 0.000 0.279 276 T C -0.921 173.951 174.700 0.286 0.000 0.991 276 T CA -0.549 61.684 62.100 0.222 0.000 0.979 276 T CB 0.804 69.754 68.868 0.138 0.000 0.943 276 T HN 0.216 nan 8.240 nan 0.000 0.444 277 L N 2.773 124.136 121.223 0.233 0.000 2.406 277 L HA 0.630 4.973 4.340 0.005 0.000 0.272 277 L C -0.245 176.726 176.870 0.169 0.000 0.980 277 L CA -0.316 54.521 54.840 -0.006 0.000 0.831 277 L CB 2.165 43.886 42.059 -0.564 0.000 1.253 277 L HN 0.614 nan 8.230 nan 0.000 0.406 278 S N 5.292 121.109 115.700 0.195 0.000 2.475 278 S HA 0.532 5.005 4.470 0.005 0.000 0.281 278 S C -1.931 172.955 174.600 0.478 0.000 1.198 278 S CA -1.214 57.168 58.200 0.304 0.000 1.063 278 S CB 1.037 64.344 63.200 0.178 0.000 0.972 278 S HN 0.567 nan 8.310 nan 0.000 0.486 279 P HA 0.172 nan 4.420 nan 0.000 0.247 279 P C 0.244 177.850 177.300 0.509 0.000 1.225 279 P CA 0.170 63.376 63.100 0.177 0.000 0.768 279 P CB -0.340 31.432 31.700 0.121 0.000 1.020 280 L N -1.311 120.169 121.223 0.428 0.000 3.839 280 L HA -0.267 4.076 4.340 0.005 0.000 0.416 280 L C 1.155 178.313 176.870 0.480 0.000 1.195 280 L CA 0.502 55.597 54.840 0.425 0.000 0.946 280 L CB -2.027 40.338 42.059 0.511 0.000 1.891 280 L HN 0.205 nan 8.230 nan 0.000 0.963 281 E N -0.169 120.322 120.200 0.485 0.000 2.318 281 E HA 0.226 4.579 4.350 0.005 0.000 0.193 281 E C 1.075 177.897 176.600 0.371 0.000 0.998 281 E CA 0.665 57.371 56.400 0.510 0.000 0.859 281 E CB 0.279 30.296 29.700 0.529 0.000 0.812 281 E HN 0.611 nan 8.360 nan 0.000 0.492 282 A N 0.955 123.913 122.820 0.230 0.000 2.337 282 A HA 0.672 4.995 4.320 0.005 0.000 0.329 282 A C -0.369 177.196 177.584 -0.031 0.000 1.146 282 A CA -0.599 51.513 52.037 0.124 0.000 0.800 282 A CB 1.063 20.126 19.000 0.105 0.000 1.220 282 A HN 0.133 nan 8.150 nan 0.000 0.472 283 A N 3.963 126.743 122.820 -0.065 0.000 2.540 283 A HA 0.479 4.802 4.320 0.005 0.000 0.264 283 A C -1.898 175.507 177.584 -0.299 0.000 1.080 283 A CA -0.514 51.350 52.037 -0.289 0.000 0.776 283 A CB -1.011 17.948 19.000 -0.069 0.000 1.011 283 A HN 0.609 nan 8.150 nan 0.000 0.514 284 P HA 0.158 nan 4.420 nan 0.000 0.271 284 P C 0.291 177.505 177.300 -0.143 0.000 1.244 284 P CA -0.330 62.623 63.100 -0.246 0.000 0.793 284 P CB 0.495 32.032 31.700 -0.271 0.000 0.984 285 S N -0.524 115.134 115.700 -0.070 0.000 2.601 285 S HA 0.598 5.071 4.470 0.005 0.000 0.271 285 S C 0.344 174.933 174.600 -0.020 0.000 1.305 285 S CA 0.738 58.918 58.200 -0.032 0.000 1.022 285 S CB -0.558 62.635 63.200 -0.012 0.000 0.940 285 S HN 0.940 nan 8.310 nan 0.000 0.525 286 G N 3.182 111.982 108.800 0.001 0.000 2.548 286 G HA2 -0.165 3.798 3.960 0.005 0.000 0.208 286 G HA3 -0.165 3.798 3.960 0.005 0.000 0.208 286 G C -0.338 174.583 174.900 0.034 0.000 1.308 286 G CA -0.233 44.876 45.100 0.015 0.000 0.924 286 G HN 0.662 nan 8.290 nan 0.000 0.540 287 N N 0.677 119.401 118.700 0.041 0.000 2.433 287 N HA 0.145 4.888 4.740 0.005 0.000 0.270 287 N C -0.012 175.539 175.510 0.068 0.000 1.354 287 N CA -0.063 53.025 53.050 0.063 0.000 0.889 287 N CB 0.316 38.837 38.487 0.056 0.000 1.285 287 N HN 0.457 nan 8.380 nan 0.000 0.503 288 K N 0.979 121.417 120.400 0.064 0.000 2.154 288 K HA 0.134 4.457 4.320 0.005 0.000 0.264 288 K C 0.935 177.601 176.600 0.110 0.000 1.008 288 K CA -0.201 56.124 56.287 0.063 0.000 0.937 288 K CB 0.981 33.502 32.500 0.035 0.000 1.002 288 K HN 0.130 nan 8.250 nan 0.000 0.469 289 T N -1.373 113.239 114.554 0.096 0.000 2.734 289 T HA -0.090 4.263 4.350 0.005 0.000 0.314 289 T C 1.295 176.100 174.700 0.174 0.000 1.057 289 T CA -0.102 62.080 62.100 0.136 0.000 1.047 289 T CB 0.211 69.131 68.868 0.087 0.000 0.991 289 T HN 0.610 nan 8.240 nan 0.000 0.540 290 Y N 1.232 121.610 120.300 0.131 0.000 2.128 290 Y HA -0.099 4.454 4.550 0.005 0.000 0.284 290 Y C 2.173 178.129 175.900 0.093 0.000 1.154 290 Y CA 1.710 59.909 58.100 0.164 0.000 1.149 290 Y CB -0.353 38.182 38.460 0.125 0.000 0.976 290 Y HN 0.580 nan 8.280 nan 0.000 0.505 291 L N -0.201 121.019 121.223 -0.005 0.000 2.141 291 L HA -0.185 4.158 4.340 0.005 0.000 0.209 291 L C 2.280 179.078 176.870 -0.120 0.000 1.094 291 L CA 1.464 56.220 54.840 -0.141 0.000 0.763 291 L CB -0.538 41.370 42.059 -0.252 0.000 0.908 291 L HN 0.284 nan 8.230 nan 0.000 0.437 292 E N 0.140 120.300 120.200 -0.068 0.000 2.058 292 E HA -0.212 4.141 4.350 0.005 0.000 0.194 292 E C 1.982 178.545 176.600 -0.063 0.000 0.997 292 E CA 1.216 57.589 56.400 -0.044 0.000 0.801 292 E CB -0.045 29.649 29.700 -0.010 0.000 0.746 292 E HN 0.431 nan 8.360 nan 0.000 0.450 293 N N 0.589 119.242 118.700 -0.078 0.000 2.120 293 N HA -0.149 4.594 4.740 0.005 0.000 0.188 293 N C 1.840 177.270 175.510 -0.132 0.000 1.024 293 N CA 0.691 53.687 53.050 -0.090 0.000 0.852 293 N CB -0.221 38.223 38.487 -0.072 0.000 1.003 293 N HN 0.092 nan 8.380 nan 0.000 0.424 294 L N 2.076 123.163 121.223 -0.227 0.000 2.017 294 L HA -0.073 4.270 4.340 0.005 0.000 0.208 294 L C 2.450 179.232 176.870 -0.146 0.000 1.073 294 L CA 1.544 56.273 54.840 -0.185 0.000 0.745 294 L CB -0.732 41.202 42.059 -0.207 0.000 0.894 294 L HN 0.065 nan 8.230 nan 0.000 0.432 295 R N -0.482 119.939 120.500 -0.132 0.000 2.091 295 R HA -0.182 4.161 4.340 0.005 0.000 0.238 295 R C 2.102 178.333 176.300 -0.115 0.000 1.136 295 R CA 1.535 57.557 56.100 -0.130 0.000 0.959 295 R CB -0.423 29.855 30.300 -0.036 0.000 0.856 295 R HN 0.473 nan 8.270 nan 0.000 0.437 296 A N 1.112 123.889 122.820 -0.072 0.000 1.978 296 A HA -0.171 4.152 4.320 0.005 0.000 0.220 296 A C 1.813 179.357 177.584 -0.067 0.000 1.170 296 A CA 1.630 53.640 52.037 -0.044 0.000 0.636 296 A CB -0.540 18.442 19.000 -0.029 0.000 0.810 296 A HN 0.474 nan 8.150 nan 0.000 0.448 297 N N -0.483 118.157 118.700 -0.100 0.000 2.376 297 N HA 0.034 4.777 4.740 0.005 0.000 0.177 297 N C 1.679 177.058 175.510 -0.217 0.000 1.024 297 N CA 0.817 53.792 53.050 -0.125 0.000 0.893 297 N CB -0.131 38.315 38.487 -0.068 0.000 0.980 297 N HN 0.471 nan 8.380 nan 0.000 0.439 298 L N 1.088 122.128 121.223 -0.305 0.000 2.027 298 L HA -0.153 4.190 4.340 0.005 0.000 0.206 298 L C 2.486 179.162 176.870 -0.322 0.000 1.074 298 L CA 1.129 55.657 54.840 -0.520 0.000 0.745 298 L CB -0.364 40.992 42.059 -1.171 0.000 0.898 298 L HN 0.048 nan 8.230 nan 0.000 0.433 299 E N 0.239 120.346 120.200 -0.155 0.000 2.033 299 E HA -0.210 4.144 4.350 0.005 0.000 0.199 299 E C 2.128 178.784 176.600 0.094 0.000 1.011 299 E CA 1.713 58.194 56.400 0.134 0.000 0.815 299 E CB -0.369 29.417 29.700 0.144 0.000 0.755 299 E HN 0.153 nan 8.360 nan 0.000 0.451 300 V N 0.638 120.561 119.914 0.016 0.000 2.317 300 V HA -0.284 3.839 4.120 0.005 0.000 0.251 300 V C 2.421 178.543 176.094 0.045 0.000 1.065 300 V CA 1.921 64.240 62.300 0.032 0.000 1.049 300 V CB -0.648 31.183 31.823 0.015 0.000 0.651 300 V HN 0.372 nan 8.190 nan 0.000 0.450 301 L N -0.821 120.359 121.223 -0.071 0.000 2.131 301 L HA -0.091 4.252 4.340 0.005 0.000 0.206 301 L C 2.216 179.166 176.870 0.132 0.000 1.087 301 L CA 1.889 56.638 54.840 -0.152 0.000 0.767 301 L CB -0.892 40.869 42.059 -0.497 0.000 0.917 301 L HN 0.483 nan 8.230 nan 0.000 0.441 302 Y N -0.468 119.891 120.300 0.099 0.000 2.163 302 Y HA -0.252 4.301 4.550 0.005 0.000 0.288 302 Y C 2.484 178.421 175.900 0.062 0.000 1.136 302 Y CA 1.562 59.730 58.100 0.114 0.000 1.147 302 Y CB -0.018 38.382 38.460 -0.099 0.000 0.987 302 Y HN 0.223 nan 8.280 nan 0.000 0.509 303 Q N 0.424 120.125 119.800 -0.165 0.000 2.112 303 Q HA -0.231 4.112 4.340 0.005 0.000 0.206 303 Q C 2.014 177.932 176.000 -0.137 0.000 0.987 303 Q CA 1.645 57.308 55.803 -0.233 0.000 0.858 303 Q CB -0.467 28.224 28.738 -0.078 0.000 0.905 303 Q HN 0.607 nan 8.270 nan 0.000 0.420 304 Q N -0.584 119.212 119.800 -0.006 0.000 2.369 304 Q HA 0.057 4.400 4.340 0.005 0.000 0.206 304 Q C 1.956 177.970 176.000 0.024 0.000 0.963 304 Q CA 0.578 56.396 55.803 0.024 0.000 0.894 304 Q CB 0.309 29.126 28.738 0.131 0.000 0.965 304 Q HN 0.402 nan 8.270 nan 0.000 0.475 305 L N -0.557 120.684 121.223 0.030 0.000 2.470 305 L HA 0.139 4.482 4.340 0.005 0.000 0.219 305 L C 1.336 178.215 176.870 0.015 0.000 1.071 305 L CA -0.063 54.821 54.840 0.073 0.000 0.850 305 L CB 0.064 42.228 42.059 0.175 0.000 1.040 305 L HN 0.049 nan 8.230 nan 0.000 0.475 306 K N 0.000 120.322 120.400 -0.130 0.000 2.780 306 K HA 0.000 4.323 4.320 0.005 0.000 0.191 306 K CA 0.000 56.162 56.287 -0.208 0.000 0.838 306 K CB 0.000 32.216 32.500 -0.473 0.000 1.064 306 K HN 0.000 nan 8.250 nan 0.000 0.543