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 1zi7_1_B DATA FIRST_RESID 34 DATA SEQUENCE LSPISLTEFS QYWAEHPELF LEPSFINDDN YKEHCLIDPE VESPELARML DATA SEQUENCE AVTKWFISTL KSQYCSRNES LGSEKKPLNP FLGELFVGKW ENKEHPEFGE DATA SEQUENCE TVLLSEQVSH HPPVTAFSIF NDKNKVKLQG YNQIKASFTK SLMLTVKQFG DATA SEQUENCE HTMLDIKDES YLVTPPPLHI EGILVASPFV ELEGKSYIQS STGLLCVIEF DATA SEQUENCE SGXXXVDGKK NSFKARIYKD SKDSKDKEKA LYTISGQWSG SSKIIKANKK DATA SEQUENCE EESRLFYDAA RIPAEHLNVK PLEEQHPLES RKAWYDVAGA IKLGDFNLIA DATA SEQUENCE KTKTELEETQ RELRKEEEAK GISWQRRWFK DFDYSVTPEE GALVPEKDDT DATA SEQUENCE FLKLASALNL STKNAPSGTL VGDKEDRKED LSSIHWRFQR ELWDEEKEIV DATA SEQUENCE L 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 34 L HA 0.000 nan 4.340 nan 0.000 0.249 34 L C 0.000 176.859 176.870 -0.019 0.000 1.165 34 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 34 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 35 S N 0.880 116.566 115.700 -0.023 0.000 2.718 35 S HA 0.611 5.077 4.470 -0.007 0.000 0.294 35 S C -2.695 171.879 174.600 -0.044 0.000 1.157 35 S CA -1.386 56.796 58.200 -0.030 0.000 1.121 35 S CB 1.331 64.516 63.200 -0.025 0.000 1.015 35 S HN 0.301 nan 8.310 nan 0.000 0.479 36 P HA 0.333 nan 4.420 nan 0.000 0.268 36 P C -0.601 176.628 177.300 -0.118 0.000 1.205 36 P CA -0.283 62.755 63.100 -0.104 0.000 0.771 36 P CB 0.786 32.414 31.700 -0.119 0.000 0.858 37 I N 0.890 121.370 120.570 -0.150 0.000 2.692 37 I HA 0.218 4.384 4.170 -0.007 0.000 0.293 37 I C -0.466 175.507 176.117 -0.239 0.000 1.200 37 I CA -0.797 60.415 61.300 -0.148 0.000 1.036 37 I CB 2.330 40.308 38.000 -0.036 0.000 1.258 37 I HN 0.269 nan 8.210 nan 0.000 0.421 38 S N 5.657 121.157 115.700 -0.332 0.000 2.565 38 S HA 0.325 4.791 4.470 -0.007 0.000 0.276 38 S C 1.086 175.522 174.600 -0.274 0.000 1.326 38 S CA -0.391 57.565 58.200 -0.407 0.000 1.045 38 S CB 0.913 63.893 63.200 -0.366 0.000 0.918 38 S HN 0.681 nan 8.310 nan 0.000 0.505 39 L N 3.619 124.638 121.223 -0.340 0.000 2.353 39 L HA -0.070 4.266 4.340 -0.007 0.000 0.220 39 L C 2.642 179.379 176.870 -0.222 0.000 1.133 39 L CA 1.391 55.969 54.840 -0.437 0.000 0.798 39 L CB -0.939 40.846 42.059 -0.456 0.000 0.922 39 L HN 0.899 nan 8.230 nan 0.000 0.445 40 T N -4.210 110.230 114.554 -0.190 0.000 3.007 40 T HA -0.151 4.195 4.350 -0.007 0.000 0.270 40 T C 1.468 176.050 174.700 -0.197 0.000 1.107 40 T CA 0.809 62.836 62.100 -0.122 0.000 1.118 40 T CB -0.119 68.709 68.868 -0.068 0.000 0.889 40 T HN 0.406 nan 8.240 nan 0.000 0.506 41 E N -0.255 119.704 120.200 -0.402 0.000 2.371 41 E HA 0.106 4.451 4.350 -0.007 0.000 0.194 41 E C 1.056 177.369 176.600 -0.479 0.000 1.012 41 E CA 0.146 56.086 56.400 -0.768 0.000 0.860 41 E CB -0.113 29.026 29.700 -0.935 0.000 0.811 41 E HN 0.500 nan 8.360 nan 0.000 0.502 42 F N 1.072 120.696 119.950 -0.544 0.000 2.408 42 F HA -0.107 4.415 4.527 -0.007 0.000 0.300 42 F C 2.345 177.837 175.800 -0.514 0.000 1.090 42 F CA 0.631 58.269 58.000 -0.603 0.000 1.427 42 F CB -0.291 38.572 39.000 -0.229 0.000 1.070 42 F HN -0.093 nan 8.300 nan 0.000 0.549 43 S N -0.128 115.454 115.700 -0.196 0.000 2.399 43 S HA -0.258 4.208 4.470 -0.007 0.000 0.231 43 S C 2.071 176.585 174.600 -0.143 0.000 1.022 43 S CA 1.290 59.326 58.200 -0.274 0.000 0.983 43 S CB -0.544 62.567 63.200 -0.148 0.000 0.803 43 S HN 0.658 nan 8.310 nan 0.000 0.480 44 Q N -0.048 119.648 119.800 -0.174 0.000 2.364 44 Q HA -0.126 4.210 4.340 -0.007 0.000 0.207 44 Q C 0.917 176.933 176.000 0.027 0.000 0.970 44 Q CA 1.198 57.006 55.803 0.007 0.000 0.888 44 Q CB -0.564 28.140 28.738 -0.058 0.000 0.951 44 Q HN 0.533 nan 8.270 nan 0.000 0.469 45 Y N -0.903 119.322 120.300 -0.126 0.000 2.639 45 Y HA -0.061 4.485 4.550 -0.007 0.000 0.297 45 Y C 0.764 176.432 175.900 -0.388 0.000 1.151 45 Y CA -0.189 57.726 58.100 -0.310 0.000 1.335 45 Y CB -0.555 37.592 38.460 -0.522 0.000 0.994 45 Y HN 0.238 nan 8.280 nan 0.000 0.548 46 W N -0.685 120.543 121.300 -0.118 0.000 3.047 46 W HA 0.352 5.009 4.660 -0.006 0.000 0.250 46 W C 1.093 177.559 176.519 -0.088 0.000 1.314 46 W CA 0.930 58.208 57.345 -0.111 0.000 1.540 46 W CB 0.356 29.785 29.460 -0.053 0.000 1.127 46 W HN -0.097 nan 8.180 nan 0.000 0.679 47 A N -0.383 122.382 122.820 -0.092 0.000 2.958 47 A HA 0.215 4.531 4.320 -0.007 0.000 0.214 47 A C 0.499 177.674 177.584 -0.681 0.000 0.902 47 A CA -0.414 51.341 52.037 -0.471 0.000 1.136 47 A CB -0.411 17.864 19.000 -1.207 0.000 1.250 47 A HN 0.172 nan 8.150 nan 0.000 0.497 48 E N 0.049 120.053 120.200 -0.327 0.000 2.512 48 E HA -0.010 4.336 4.350 -0.007 0.000 0.195 48 E C -0.620 175.644 176.600 -0.560 0.000 1.083 48 E CA 0.437 56.653 56.400 -0.307 0.000 0.873 48 E CB -0.117 29.479 29.700 -0.173 0.000 0.897 48 E HN 0.809 nan 8.360 nan 0.000 0.514 49 H N -1.066 117.911 119.070 -0.156 0.000 2.569 49 H HA 0.123 4.675 4.556 -0.007 0.000 0.247 49 H C -2.024 173.241 175.328 -0.106 0.000 1.346 49 H CA -1.907 54.103 56.048 -0.062 0.000 1.502 49 H CB 1.110 30.882 29.762 0.017 0.000 1.512 49 H HN 0.009 nan 8.280 nan 0.000 0.502 50 P HA -0.321 nan 4.420 nan 0.000 0.217 50 P C 1.833 179.012 177.300 -0.202 0.000 1.158 50 P CA 1.583 64.570 63.100 -0.188 0.000 0.887 50 P CB 0.422 32.095 31.700 -0.045 0.000 0.792 51 E N 0.163 120.314 120.200 -0.083 0.000 2.110 51 E HA -0.168 4.177 4.350 -0.007 0.000 0.193 51 E C 1.970 178.531 176.600 -0.066 0.000 0.988 51 E CA 1.347 57.665 56.400 -0.137 0.000 0.804 51 E CB -1.336 28.452 29.700 0.147 0.000 0.745 51 E HN 0.285 nan 8.360 nan 0.000 0.458 52 L N -0.450 120.803 121.223 0.051 0.000 2.156 52 L HA -0.034 4.301 4.340 -0.007 0.000 0.208 52 L C 2.588 179.502 176.870 0.072 0.000 1.095 52 L CA 0.841 55.741 54.840 0.101 0.000 0.770 52 L CB -0.459 41.709 42.059 0.182 0.000 0.914 52 L HN 0.024 nan 8.230 nan 0.000 0.439 53 F N 0.920 120.762 119.950 -0.181 0.000 2.146 53 F HA -0.137 4.385 4.527 -0.008 0.000 0.298 53 F C 2.007 177.481 175.800 -0.543 0.000 1.096 53 F CA 1.473 59.179 58.000 -0.490 0.000 1.275 53 F CB -0.074 38.679 39.000 -0.410 0.000 1.008 53 F HN -0.116 nan 8.300 nan 0.000 0.480 54 L N -0.559 120.337 121.223 -0.545 0.000 2.416 54 L HA 0.011 4.347 4.340 -0.007 0.000 0.216 54 L C 2.155 178.608 176.870 -0.694 0.000 1.098 54 L CA 0.620 55.013 54.840 -0.746 0.000 0.840 54 L CB -0.711 40.905 42.059 -0.738 0.000 0.981 54 L HN 0.055 nan 8.230 nan 0.000 0.462 55 E N 1.750 121.752 120.200 -0.329 0.000 2.086 55 E HA -0.232 4.113 4.350 -0.007 0.000 0.205 55 E C -0.636 175.825 176.600 -0.231 0.000 1.027 55 E CA 2.161 58.503 56.400 -0.097 0.000 0.830 55 E CB -1.198 28.500 29.700 -0.004 0.000 0.751 55 E HN 0.228 nan 8.360 nan 0.000 0.456 56 P HA -0.164 nan 4.420 nan 0.000 0.218 56 P C 1.337 178.452 177.300 -0.308 0.000 1.146 56 P CA 2.186 65.122 63.100 -0.273 0.000 0.813 56 P CB -0.242 31.253 31.700 -0.341 0.000 0.778 57 S N -2.260 113.135 115.700 -0.508 0.000 2.489 57 S HA -0.045 4.421 4.470 -0.007 0.000 0.228 57 S C 1.293 175.639 174.600 -0.423 0.000 0.995 57 S CA 0.577 58.475 58.200 -0.504 0.000 0.934 57 S CB -1.284 61.518 63.200 -0.665 0.000 0.771 57 S HN -0.012 nan 8.310 nan 0.000 0.522 58 F N 1.685 121.512 119.950 -0.206 0.000 2.765 58 F HA 0.502 5.025 4.527 -0.007 0.000 0.302 58 F C 0.516 176.107 175.800 -0.348 0.000 1.111 58 F CA -1.248 56.605 58.000 -0.246 0.000 1.359 58 F CB -0.347 38.480 39.000 -0.288 0.000 1.097 58 F HN 0.148 nan 8.300 nan 0.000 0.577 59 I N 1.740 122.244 120.570 -0.110 0.000 2.312 59 I HA 0.219 4.384 4.170 -0.007 0.000 0.290 59 I C -0.324 175.822 176.117 0.048 0.000 1.008 59 I CA -0.561 60.717 61.300 -0.036 0.000 1.226 59 I CB 0.672 38.676 38.000 0.006 0.000 1.371 59 I HN 0.087 nan 8.210 nan 0.000 0.468 60 N N 3.039 121.814 118.700 0.125 0.000 3.038 60 N HA 0.308 5.043 4.740 -0.007 0.000 0.307 60 N C 0.111 175.757 175.510 0.226 0.000 1.441 60 N CA -0.768 52.358 53.050 0.126 0.000 0.772 60 N CB 0.599 39.147 38.487 0.101 0.000 1.651 60 N HN 0.214 nan 8.380 nan 0.000 0.593 61 D N -0.878 119.628 120.400 0.177 0.000 2.218 61 D HA -0.094 4.542 4.640 -0.007 0.000 0.204 61 D C -0.280 176.196 176.300 0.292 0.000 0.976 61 D CA 1.249 55.394 54.000 0.243 0.000 0.853 61 D CB -0.163 40.715 40.800 0.131 0.000 0.939 61 D HN 0.550 nan 8.370 nan 0.000 0.481 62 D N 0.150 120.662 120.400 0.186 0.000 2.491 62 D HA 0.024 4.660 4.640 -0.007 0.000 0.228 62 D C 0.906 177.257 176.300 0.085 0.000 1.183 62 D CA 0.065 54.134 54.000 0.115 0.000 0.827 62 D CB 0.164 41.014 40.800 0.082 0.000 0.989 62 D HN 0.299 nan 8.370 nan 0.000 0.494 63 N N -0.491 118.281 118.700 0.120 0.000 1.856 63 N HA -0.151 4.585 4.740 -0.007 0.000 0.223 63 N C 1.095 176.701 175.510 0.161 0.000 1.438 63 N CA -0.274 52.842 53.050 0.110 0.000 0.693 63 N CB -0.987 37.625 38.487 0.208 0.000 1.051 63 N HN 0.172 nan 8.380 nan 0.000 0.563 64 Y N 1.696 122.086 120.300 0.150 0.000 2.465 64 Y HA 0.173 4.719 4.550 -0.007 0.000 0.289 64 Y C 1.513 177.496 175.900 0.138 0.000 1.150 64 Y CA 0.959 59.151 58.100 0.154 0.000 1.293 64 Y CB -0.241 38.282 38.460 0.104 0.000 0.977 64 Y HN -0.036 nan 8.280 nan 0.000 0.556 65 K N 0.627 120.825 120.400 -0.337 0.000 2.305 65 K HA -0.041 4.275 4.320 -0.007 0.000 0.199 65 K C 1.090 177.650 176.600 -0.066 0.000 1.047 65 K CA 1.035 57.205 56.287 -0.196 0.000 0.976 65 K CB -0.047 32.260 32.500 -0.321 0.000 0.765 65 K HN 0.536 nan 8.250 nan 0.000 0.474 66 E N 0.507 120.656 120.200 -0.084 0.000 2.465 66 E HA -0.026 4.320 4.350 -0.007 0.000 0.191 66 E C 0.344 176.795 176.600 -0.248 0.000 1.053 66 E CA 0.398 56.709 56.400 -0.148 0.000 0.869 66 E CB 0.004 29.589 29.700 -0.192 0.000 0.977 66 E HN 0.329 nan 8.360 nan 0.000 0.483 67 H N -0.043 119.060 119.070 0.054 0.000 2.587 67 H HA 0.285 4.837 4.556 -0.007 0.000 0.245 67 H C -0.731 174.654 175.328 0.094 0.000 1.238 67 H CA -0.339 55.758 56.048 0.082 0.000 0.963 67 H CB 0.206 30.035 29.762 0.113 0.000 1.904 67 H HN 0.040 nan 8.280 nan 0.000 0.584 68 C N 2.113 121.501 119.300 0.147 0.000 3.392 68 C HA 0.181 4.636 4.460 -0.007 0.000 0.217 68 C C 1.723 176.774 174.990 0.101 0.000 1.222 68 C CA -0.407 58.693 59.018 0.136 0.000 1.200 68 C CB -1.388 26.448 27.740 0.161 0.000 1.818 68 C HN 0.608 nan 8.230 nan 0.000 0.586 69 L N 2.122 123.396 121.223 0.086 0.000 2.197 69 L HA -0.171 4.165 4.340 -0.007 0.000 0.215 69 L C 2.297 179.223 176.870 0.093 0.000 1.095 69 L CA 1.897 56.780 54.840 0.072 0.000 0.764 69 L CB -0.292 41.803 42.059 0.060 0.000 0.897 69 L HN 0.749 nan 8.230 nan 0.000 0.436 70 I N -4.150 116.494 120.570 0.123 0.000 3.578 70 I HA 0.137 4.303 4.170 -0.007 0.000 0.295 70 I C 0.114 176.326 176.117 0.158 0.000 1.280 70 I CA 0.429 61.821 61.300 0.154 0.000 1.347 70 I CB 0.081 38.214 38.000 0.221 0.000 1.051 70 I HN 0.066 nan 8.210 nan 0.000 0.460 71 D N 1.606 122.094 120.400 0.147 0.000 2.584 71 D HA 0.229 4.864 4.640 -0.007 0.000 0.238 71 D C -2.311 174.073 176.300 0.140 0.000 1.302 71 D CA -1.309 52.797 54.000 0.177 0.000 0.884 71 D CB 1.471 42.439 40.800 0.280 0.000 1.456 71 D HN -0.117 nan 8.370 nan 0.000 0.528 72 P HA 0.009 nan 4.420 nan 0.000 0.236 72 P C -0.088 177.249 177.300 0.061 0.000 1.172 72 P CA 0.848 63.985 63.100 0.061 0.000 0.759 72 P CB 0.294 32.018 31.700 0.039 0.000 0.843 73 E N -1.122 119.137 120.200 0.099 0.000 3.575 73 E HA 0.131 4.476 4.350 -0.007 0.000 0.201 73 E C -0.607 176.093 176.600 0.167 0.000 0.999 73 E CA -0.383 56.079 56.400 0.103 0.000 1.315 73 E CB 0.708 30.454 29.700 0.076 0.000 1.146 73 E HN -0.085 nan 8.360 nan 0.000 0.453 74 V N 1.418 121.468 119.914 0.226 0.000 2.585 74 V HA -0.046 4.070 4.120 -0.007 0.000 0.296 74 V C 1.446 177.733 176.094 0.321 0.000 1.035 74 V CA 0.373 62.853 62.300 0.300 0.000 1.084 74 V CB 1.279 33.285 31.823 0.306 0.000 0.953 74 V HN 0.344 nan 8.190 nan 0.000 0.483 75 E N 5.009 125.352 120.200 0.239 0.000 2.017 75 E HA -0.143 4.203 4.350 -0.007 0.000 0.220 75 E C 0.907 177.586 176.600 0.131 0.000 1.032 75 E CA 2.101 58.602 56.400 0.168 0.000 0.888 75 E CB -0.203 29.565 29.700 0.113 0.000 0.801 75 E HN 1.015 nan 8.360 nan 0.000 0.503 76 S N -1.335 114.353 115.700 -0.019 0.000 2.704 76 S HA 0.431 4.897 4.470 -0.007 0.000 0.305 76 S C -2.038 172.210 174.600 -0.587 0.000 1.107 76 S CA -0.926 57.084 58.200 -0.316 0.000 0.993 76 S CB 1.985 65.082 63.200 -0.171 0.000 1.110 76 S HN 0.131 nan 8.310 nan 0.000 0.534 77 P HA 0.028 nan 4.420 nan 0.000 0.225 77 P C 0.613 177.799 177.300 -0.190 0.000 1.156 77 P CA 0.937 63.660 63.100 -0.628 0.000 0.787 77 P CB 0.084 31.465 31.700 -0.532 0.000 0.802 78 E N -0.032 120.075 120.200 -0.156 0.000 2.150 78 E HA -0.109 4.237 4.350 -0.007 0.000 0.193 78 E C 1.888 178.500 176.600 0.021 0.000 0.985 78 E CA 0.659 57.035 56.400 -0.041 0.000 0.814 78 E CB -1.074 28.597 29.700 -0.047 0.000 0.752 78 E HN 0.138 nan 8.360 nan 0.000 0.466 79 L N -0.116 121.107 121.223 0.001 0.000 2.240 79 L HA 0.147 4.482 4.340 -0.007 0.000 0.211 79 L C 1.897 178.796 176.870 0.049 0.000 1.106 79 L CA 1.357 56.230 54.840 0.055 0.000 0.793 79 L CB -0.603 41.513 42.059 0.095 0.000 0.927 79 L HN 0.093 nan 8.230 nan 0.000 0.446 80 A N -0.547 122.303 122.820 0.050 0.000 1.930 80 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 80 A C 2.420 180.047 177.584 0.072 0.000 1.175 80 A CA 1.375 53.469 52.037 0.096 0.000 0.627 80 A CB -0.383 18.730 19.000 0.189 0.000 0.815 80 A HN 0.436 nan 8.150 nan 0.000 0.443 81 R N -1.732 118.805 120.500 0.061 0.000 2.073 81 R HA -0.045 4.290 4.340 -0.007 0.000 0.229 81 R C 2.157 178.483 176.300 0.043 0.000 1.120 81 R CA 1.460 57.585 56.100 0.041 0.000 0.967 81 R CB -0.380 29.961 30.300 0.067 0.000 0.862 81 R HN 0.545 nan 8.270 nan 0.000 0.436 82 M N 0.980 120.660 119.600 0.132 0.000 2.202 82 M HA -0.118 4.358 4.480 -0.007 0.000 0.262 82 M C 1.636 177.989 176.300 0.089 0.000 1.063 82 M CA 1.653 57.056 55.300 0.172 0.000 1.097 82 M CB -0.157 32.564 32.600 0.202 0.000 1.382 82 M HN 0.096 nan 8.290 nan 0.000 0.413 83 L N -0.779 120.475 121.223 0.052 0.000 2.131 83 L HA -0.018 4.318 4.340 -0.007 0.000 0.206 83 L C 2.517 179.470 176.870 0.137 0.000 1.087 83 L CA 0.877 55.758 54.840 0.068 0.000 0.767 83 L CB -0.977 41.070 42.059 -0.021 0.000 0.917 83 L HN 0.408 nan 8.230 nan 0.000 0.441 84 A N -0.399 122.464 122.820 0.072 0.000 1.933 84 A HA -0.134 4.182 4.320 -0.007 0.000 0.218 84 A C 2.300 179.923 177.584 0.065 0.000 1.175 84 A CA 1.562 53.627 52.037 0.048 0.000 0.628 84 A CB -0.703 18.295 19.000 -0.004 0.000 0.814 84 A HN 0.188 nan 8.150 nan 0.000 0.444 85 V N -0.359 119.560 119.914 0.008 0.000 2.358 85 V HA -0.199 3.917 4.120 -0.007 0.000 0.246 85 V C 2.729 179.001 176.094 0.297 0.000 1.047 85 V CA 2.401 64.734 62.300 0.054 0.000 1.035 85 V CB -1.131 30.489 31.823 -0.338 0.000 0.658 85 V HN 0.599 nan 8.190 nan 0.000 0.452 86 T N -0.558 114.134 114.554 0.231 0.000 2.746 86 T HA -0.234 4.111 4.350 -0.007 0.000 0.267 86 T C 1.971 176.867 174.700 0.326 0.000 1.039 86 T CA 1.693 63.972 62.100 0.299 0.000 1.142 86 T CB -0.186 68.841 68.868 0.265 0.000 0.866 86 T HN 0.404 nan 8.240 nan 0.000 0.444 87 K N -0.375 120.192 120.400 0.280 0.000 2.026 87 K HA -0.171 4.144 4.320 -0.007 0.000 0.208 87 K C 2.205 178.709 176.600 -0.161 0.000 1.048 87 K CA 1.565 57.813 56.287 -0.065 0.000 0.929 87 K CB -0.279 32.066 32.500 -0.258 0.000 0.713 87 K HN 0.499 nan 8.250 nan 0.000 0.439 88 W N 0.966 122.195 121.300 -0.119 0.000 2.335 88 W HA -0.269 4.387 4.660 -0.007 0.000 0.311 88 W C 1.739 178.240 176.519 -0.030 0.000 1.213 88 W CA 1.570 58.866 57.345 -0.082 0.000 1.274 88 W CB -0.766 28.703 29.460 0.014 0.000 1.148 88 W HN 0.122 nan 8.180 nan 0.000 0.498 89 F N 1.335 120.991 119.950 -0.490 0.000 2.095 89 F HA -0.242 4.280 4.527 -0.007 0.000 0.298 89 F C 2.155 177.618 175.800 -0.563 0.000 1.104 89 F CA 2.194 59.746 58.000 -0.746 0.000 1.232 89 F CB -0.890 37.952 39.000 -0.263 0.000 0.987 89 F HN -0.162 nan 8.300 nan 0.000 0.475 90 I N 0.665 120.923 120.570 -0.520 0.000 2.264 90 I HA -0.281 3.885 4.170 -0.007 0.000 0.248 90 I C 2.728 178.499 176.117 -0.576 0.000 1.111 90 I CA 1.782 62.742 61.300 -0.567 0.000 1.382 90 I CB -1.870 35.961 38.000 -0.282 0.000 1.060 90 I HN 0.370 nan 8.210 nan 0.000 0.418 91 S N 0.393 115.672 115.700 -0.703 0.000 2.419 91 S HA -0.180 4.286 4.470 -0.007 0.000 0.233 91 S C 2.022 176.443 174.600 -0.297 0.000 1.016 91 S CA 1.673 59.551 58.200 -0.536 0.000 0.974 91 S CB -1.074 61.818 63.200 -0.512 0.000 0.786 91 S HN 0.632 nan 8.310 nan 0.000 0.492 92 T N 0.803 115.003 114.554 -0.591 0.000 2.951 92 T HA 0.157 4.502 4.350 -0.007 0.000 0.268 92 T C 1.825 176.140 174.700 -0.641 0.000 1.073 92 T CA 0.811 62.528 62.100 -0.639 0.000 1.134 92 T CB -0.820 67.472 68.868 -0.960 0.000 0.884 92 T HN 0.412 nan 8.240 nan 0.000 0.479 93 L N 0.713 121.543 121.223 -0.656 0.000 2.043 93 L HA -0.103 4.232 4.340 -0.007 0.000 0.212 93 L C 3.009 179.731 176.870 -0.248 0.000 1.075 93 L CA 1.872 56.365 54.840 -0.580 0.000 0.752 93 L CB -0.650 40.992 42.059 -0.694 0.000 0.891 93 L HN 0.295 nan 8.230 nan 0.000 0.432 94 K N -0.038 120.369 120.400 0.011 0.000 2.097 94 K HA -0.134 4.182 4.320 -0.007 0.000 0.206 94 K C 2.193 178.701 176.600 -0.153 0.000 1.049 94 K CA 1.539 57.907 56.287 0.135 0.000 0.933 94 K CB 0.087 32.682 32.500 0.158 0.000 0.717 94 K HN 0.172 nan 8.250 nan 0.000 0.442 95 S N 0.879 116.384 115.700 -0.325 0.000 2.406 95 S HA -0.069 4.397 4.470 -0.007 0.000 0.228 95 S C 1.751 175.694 174.600 -1.094 0.000 1.020 95 S CA 0.734 58.578 58.200 -0.594 0.000 0.965 95 S CB -0.027 62.929 63.200 -0.407 0.000 0.798 95 S HN 0.349 nan 8.310 nan 0.000 0.488 96 Q N -0.129 119.108 119.800 -0.939 0.000 2.123 96 Q HA 0.007 4.343 4.340 -0.007 0.000 0.199 96 Q C 0.750 176.013 176.000 -1.229 0.000 0.966 96 Q CA 1.195 56.294 55.803 -1.174 0.000 0.845 96 Q CB -0.141 27.704 28.738 -1.489 0.000 0.907 96 Q HN 0.730 nan 8.270 nan 0.000 0.439 97 Y N -1.851 118.175 120.300 -0.457 0.000 2.500 97 Y HA 0.228 4.774 4.550 -0.007 0.000 0.246 97 Y C 0.640 176.467 175.900 -0.121 0.000 1.146 97 Y CA -0.714 57.218 58.100 -0.281 0.000 1.230 97 Y CB 0.876 39.164 38.460 -0.287 0.000 1.214 97 Y HN -0.047 nan 8.280 nan 0.000 0.526 98 C N -0.854 118.382 119.300 -0.107 0.000 3.080 98 C HA 0.777 5.233 4.460 -0.007 0.000 0.307 98 C C -0.202 174.683 174.990 -0.174 0.000 1.311 98 C CA -1.034 57.948 59.018 -0.060 0.000 1.533 98 C CB 1.788 29.543 27.740 0.025 0.000 1.970 98 C HN 0.144 nan 8.230 nan 0.000 0.467 99 S N 0.300 115.940 115.700 -0.100 0.000 2.689 99 S HA 0.519 4.985 4.470 -0.007 0.000 0.274 99 S C -0.332 174.242 174.600 -0.043 0.000 1.176 99 S CA -0.463 57.678 58.200 -0.098 0.000 1.014 99 S CB 0.318 63.459 63.200 -0.098 0.000 1.071 99 S HN 0.843 nan 8.310 nan 0.000 0.478 100 R N 3.563 124.049 120.500 -0.024 0.000 3.525 100 R HA -0.224 4.111 4.340 -0.007 0.000 0.276 100 R C 0.330 176.624 176.300 -0.010 0.000 1.116 100 R CA 0.808 56.904 56.100 -0.006 0.000 0.745 100 R CB -2.115 28.184 30.300 -0.002 0.000 1.185 100 R HN 0.920 nan 8.270 nan 0.000 0.454 101 N N -1.943 116.748 118.700 -0.015 0.000 2.825 101 N HA -0.176 4.560 4.740 -0.007 0.000 0.206 101 N C 0.148 175.651 175.510 -0.012 0.000 1.057 101 N CA 1.996 55.036 53.050 -0.016 0.000 1.343 101 N CB -0.537 37.940 38.487 -0.017 0.000 0.942 101 N HN 0.406 nan 8.380 nan 0.000 0.562 102 E N 1.538 121.734 120.200 -0.007 0.000 2.376 102 E HA 0.221 4.567 4.350 -0.007 0.000 0.254 102 E C 0.512 177.119 176.600 0.011 0.000 1.213 102 E CA 0.022 56.425 56.400 0.004 0.000 0.945 102 E CB 0.515 30.217 29.700 0.003 0.000 1.057 102 E HN 0.411 nan 8.360 nan 0.000 0.479 103 S N 0.525 116.242 115.700 0.028 0.000 2.533 103 S HA 0.019 4.485 4.470 -0.007 0.000 0.282 103 S C 1.272 175.879 174.600 0.012 0.000 1.304 103 S CA -0.442 57.782 58.200 0.041 0.000 1.063 103 S CB 0.522 63.745 63.200 0.038 0.000 0.881 103 S HN 0.601 nan 8.310 nan 0.000 0.493 104 L N 3.348 124.572 121.223 0.001 0.000 2.187 104 L HA 0.007 4.343 4.340 -0.007 0.000 0.213 104 L C 2.248 179.129 176.870 0.018 0.000 1.100 104 L CA 1.760 56.581 54.840 -0.030 0.000 0.765 104 L CB -0.917 41.084 42.059 -0.097 0.000 0.904 104 L HN 0.966 nan 8.230 nan 0.000 0.437 105 G N -1.592 107.229 108.800 0.035 0.000 2.534 105 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.217 105 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.217 105 G C 1.367 176.272 174.900 0.008 0.000 1.128 105 G CA 0.654 45.773 45.100 0.031 0.000 0.784 105 G HN 0.547 nan 8.290 nan 0.000 0.542 106 S N -1.260 114.440 115.700 -0.000 0.000 2.582 106 S HA 0.334 4.799 4.470 -0.007 0.000 0.234 106 S C 0.811 175.410 174.600 -0.002 0.000 0.961 106 S CA -0.110 58.088 58.200 -0.003 0.000 0.953 106 S CB 0.316 63.513 63.200 -0.004 0.000 0.800 106 S HN 0.389 nan 8.310 nan 0.000 0.471 107 E N -0.014 120.184 120.200 -0.003 0.000 2.671 107 E HA 0.196 4.542 4.350 -0.007 0.000 0.204 107 E C -0.987 175.608 176.600 -0.008 0.000 0.940 107 E CA -0.124 56.272 56.400 -0.008 0.000 1.328 107 E CB 0.641 30.333 29.700 -0.014 0.000 1.214 107 E HN 0.195 nan 8.360 nan 0.000 0.624 108 K N 1.182 121.584 120.400 0.003 0.000 2.501 108 K HA 0.337 4.653 4.320 -0.007 0.000 0.252 108 K C -0.902 175.706 176.600 0.012 0.000 0.934 108 K CA -0.617 55.678 56.287 0.012 0.000 0.797 108 K CB 2.693 35.222 32.500 0.048 0.000 1.270 108 K HN -0.142 nan 8.250 nan 0.000 0.431 109 K N 3.416 123.807 120.400 -0.015 0.000 2.354 109 K HA 0.317 4.633 4.320 -0.007 0.000 0.257 109 K C -2.534 174.018 176.600 -0.080 0.000 1.062 109 K CA -1.684 54.580 56.287 -0.039 0.000 0.971 109 K CB 0.773 33.243 32.500 -0.049 0.000 1.305 109 K HN 0.082 nan 8.250 nan 0.000 0.449 110 P HA -0.022 nan 4.420 nan 0.000 0.267 110 P C -0.966 176.188 177.300 -0.243 0.000 1.209 110 P CA 0.182 63.180 63.100 -0.169 0.000 0.763 110 P CB 0.504 32.086 31.700 -0.197 0.000 0.816 111 L N 3.391 124.391 121.223 -0.372 0.000 2.307 111 L HA 0.355 4.691 4.340 -0.007 0.000 0.282 111 L C 0.883 177.512 176.870 -0.401 0.000 1.051 111 L CA -0.801 53.721 54.840 -0.531 0.000 0.804 111 L CB 0.773 42.177 42.059 -1.091 0.000 1.197 111 L HN 0.293 nan 8.230 nan 0.000 0.431 112 N N 4.017 122.588 118.700 -0.215 0.000 2.420 112 N HA 0.220 4.956 4.740 -0.007 0.000 0.262 112 N C -2.494 173.092 175.510 0.127 0.000 1.144 112 N CA -1.350 51.681 53.050 -0.033 0.000 0.952 112 N CB 0.730 39.261 38.487 0.073 0.000 1.081 112 N HN 0.205 nan 8.380 nan 0.000 0.480 113 P HA 0.152 nan 4.420 nan 0.000 0.272 113 P C -0.722 176.644 177.300 0.110 0.000 1.223 113 P CA -0.166 63.024 63.100 0.149 0.000 0.784 113 P CB 0.216 31.868 31.700 -0.079 0.000 0.923 114 F N 0.693 120.706 119.950 0.106 0.000 2.371 114 F HA 0.473 4.996 4.527 -0.008 0.000 0.329 114 F C 0.111 175.840 175.800 -0.118 0.000 1.107 114 F CA -1.734 56.150 58.000 -0.193 0.000 1.137 114 F CB -0.184 38.682 39.000 -0.224 0.000 1.214 114 F HN 0.056 nan 8.300 nan 0.000 0.536 115 L N 3.555 124.779 121.223 0.002 0.000 2.578 115 L HA 0.337 4.673 4.340 -0.007 0.000 0.279 115 L C 1.132 178.180 176.870 0.296 0.000 1.227 115 L CA 1.478 56.395 54.840 0.129 0.000 0.900 115 L CB 0.126 42.338 42.059 0.254 0.000 1.144 115 L HN 1.106 nan 8.230 nan 0.000 0.496 116 G N 2.486 111.387 108.800 0.169 0.000 2.176 116 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.253 116 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.253 116 G C 0.378 175.287 174.900 0.016 0.000 0.979 116 G CA 0.312 45.562 45.100 0.249 0.000 0.641 116 G HN 0.839 nan 8.290 nan 0.000 0.530 117 E N 0.357 120.357 120.200 -0.333 0.000 2.413 117 E HA 0.477 4.823 4.350 -0.007 0.000 0.263 117 E C 0.329 176.820 176.600 -0.182 0.000 1.015 117 E CA -0.111 55.941 56.400 -0.580 0.000 0.916 117 E CB 0.183 29.151 29.700 -1.221 0.000 0.947 117 E HN 0.443 nan 8.360 nan 0.000 0.440 118 L N 3.781 124.995 121.223 -0.014 0.000 2.333 118 L HA 0.611 4.947 4.340 -0.007 0.000 0.263 118 L C -0.936 176.100 176.870 0.277 0.000 1.014 118 L CA -1.139 53.775 54.840 0.123 0.000 0.820 118 L CB 1.545 43.672 42.059 0.114 0.000 1.352 118 L HN 0.538 nan 8.230 nan 0.000 0.421 119 F N 2.756 122.784 119.950 0.129 0.000 2.617 119 F HA 0.682 5.205 4.527 -0.008 0.000 0.325 119 F C -0.907 174.939 175.800 0.077 0.000 1.179 119 F CA -0.739 57.309 58.000 0.081 0.000 0.965 119 F CB 1.594 40.605 39.000 0.019 0.000 1.232 119 F HN 0.179 nan 8.300 nan 0.000 0.461 120 V N 2.985 122.597 119.914 -0.504 0.000 3.078 120 V HA 1.125 5.240 4.120 -0.007 0.000 0.311 120 V C -0.493 175.209 176.094 -0.654 0.000 1.138 120 V CA -0.106 61.905 62.300 -0.481 0.000 1.007 120 V CB 1.264 32.968 31.823 -0.199 0.000 1.045 120 V HN 1.385 nan 8.190 nan 0.000 0.432 121 G N 1.563 110.033 108.800 -0.550 0.000 2.325 121 G HA2 0.649 4.604 3.960 -0.007 0.000 0.295 121 G HA3 0.649 4.604 3.960 -0.007 0.000 0.295 121 G C -1.531 173.087 174.900 -0.470 0.000 1.274 121 G CA -0.309 44.493 45.100 -0.496 0.000 0.857 121 G HN 1.445 nan 8.290 nan 0.000 0.499 122 K N -1.461 118.657 120.400 -0.469 0.000 2.607 122 K HA 0.475 4.790 4.320 -0.007 0.000 0.287 122 K C -1.810 174.564 176.600 -0.376 0.000 0.996 122 K CA -1.128 54.935 56.287 -0.373 0.000 0.876 122 K CB 1.721 34.123 32.500 -0.162 0.000 1.496 122 K HN 0.500 nan 8.250 nan 0.000 0.415 123 W N 2.047 123.316 121.300 -0.052 0.000 2.294 123 W HA 0.235 4.890 4.660 -0.008 0.000 0.314 123 W C 0.415 176.962 176.519 0.047 0.000 1.044 123 W CA -0.298 57.053 57.345 0.010 0.000 1.284 123 W CB 1.490 30.963 29.460 0.022 0.000 1.231 123 W HN 0.866 nan 8.180 nan 0.000 0.419 124 E N 1.953 122.279 120.200 0.211 0.000 2.107 124 E HA -0.159 4.186 4.350 -0.007 0.000 0.191 124 E C 0.323 177.057 176.600 0.223 0.000 0.982 124 E CA 0.592 57.095 56.400 0.172 0.000 0.809 124 E CB 0.059 29.822 29.700 0.105 0.000 0.756 124 E HN 0.352 nan 8.360 nan 0.000 0.459 125 N N 1.116 119.981 118.700 0.275 0.000 2.708 125 N HA -0.171 4.565 4.740 -0.007 0.000 0.255 125 N C 0.271 175.893 175.510 0.187 0.000 1.046 125 N CA 0.507 53.748 53.050 0.319 0.000 0.715 125 N CB -0.504 38.273 38.487 0.484 0.000 0.895 125 N HN 0.158 nan 8.380 nan 0.000 0.545 126 K N 0.712 121.179 120.400 0.112 0.000 2.155 126 K HA -0.079 4.236 4.320 -0.007 0.000 0.203 126 K C 1.219 177.790 176.600 -0.048 0.000 1.052 126 K CA 1.144 57.454 56.287 0.039 0.000 0.948 126 K CB 0.199 32.717 32.500 0.030 0.000 0.728 126 K HN 0.443 nan 8.250 nan 0.000 0.448 127 E N -0.003 120.127 120.200 -0.117 0.000 2.502 127 E HA -0.026 4.320 4.350 -0.007 0.000 0.194 127 E C -0.117 176.053 176.600 -0.718 0.000 1.062 127 E CA 0.493 56.679 56.400 -0.356 0.000 0.867 127 E CB -0.055 29.415 29.700 -0.384 0.000 0.888 127 E HN 0.257 nan 8.360 nan 0.000 0.510 128 H N -0.154 118.785 119.070 -0.218 0.000 2.538 128 H HA 0.114 4.665 4.556 -0.007 0.000 0.239 128 H C -1.993 173.192 175.328 -0.239 0.000 1.401 128 H CA -1.561 54.215 56.048 -0.454 0.000 1.499 128 H CB 1.045 30.055 29.762 -1.252 0.000 1.624 128 H HN 0.020 nan 8.280 nan 0.000 0.524 129 P HA -0.208 nan 4.420 nan 0.000 0.220 129 P C 1.359 178.720 177.300 0.102 0.000 1.144 129 P CA 1.209 64.332 63.100 0.039 0.000 0.800 129 P CB 0.430 32.136 31.700 0.010 0.000 0.772 130 E N -0.959 119.291 120.200 0.084 0.000 2.347 130 E HA -0.128 4.218 4.350 -0.007 0.000 0.196 130 E C 1.616 178.474 176.600 0.430 0.000 1.008 130 E CA 0.670 57.177 56.400 0.179 0.000 0.852 130 E CB -0.838 28.907 29.700 0.075 0.000 0.783 130 E HN 0.144 nan 8.360 nan 0.000 0.505 131 F N 2.128 122.204 119.950 0.211 0.000 2.074 131 F HA 0.226 4.749 4.527 -0.007 0.000 0.293 131 F C 1.838 177.748 175.800 0.182 0.000 1.116 131 F CA 1.220 59.367 58.000 0.245 0.000 1.212 131 F CB -1.025 38.101 39.000 0.211 0.000 0.998 131 F HN 0.260 nan 8.300 nan 0.000 0.471 132 G N 0.202 109.232 108.800 0.383 0.000 2.730 132 G HA2 -0.226 3.730 3.960 -0.007 0.000 0.686 132 G HA3 -0.226 3.730 3.960 -0.007 0.000 0.686 132 G C -0.356 174.688 174.900 0.241 0.000 1.343 132 G CA -0.381 44.868 45.100 0.248 0.000 0.826 132 G HN 0.375 nan 8.290 nan 0.000 0.582 133 E N -0.248 120.063 120.200 0.185 0.000 2.414 133 E HA 0.418 4.764 4.350 -0.007 0.000 0.263 133 E C -0.033 176.655 176.600 0.147 0.000 1.000 133 E CA 0.410 56.910 56.400 0.166 0.000 0.914 133 E CB 0.320 30.094 29.700 0.123 0.000 0.948 133 E HN 0.440 nan 8.360 nan 0.000 0.444 134 T N 4.218 118.876 114.554 0.173 0.000 2.791 134 T HA 0.303 4.648 4.350 -0.007 0.000 0.288 134 T C -0.583 174.146 174.700 0.049 0.000 0.999 134 T CA -0.644 61.542 62.100 0.143 0.000 0.952 134 T CB 1.109 70.123 68.868 0.245 0.000 0.938 134 T HN 0.239 nan 8.240 nan 0.000 0.444 135 V N 4.691 124.410 119.914 -0.326 0.000 2.644 135 V HA 0.563 4.679 4.120 -0.007 0.000 0.295 135 V C -0.009 175.732 176.094 -0.589 0.000 1.053 135 V CA -0.845 61.104 62.300 -0.586 0.000 0.987 135 V CB 1.638 32.837 31.823 -1.041 0.000 1.006 135 V HN 0.731 nan 8.190 nan 0.000 0.472 136 L N 5.067 125.998 121.223 -0.487 0.000 2.381 136 L HA 0.666 5.002 4.340 -0.007 0.000 0.274 136 L C -1.406 175.230 176.870 -0.391 0.000 0.988 136 L CA -0.367 54.270 54.840 -0.338 0.000 0.824 136 L CB 1.436 43.342 42.059 -0.255 0.000 1.263 136 L HN 0.540 nan 8.230 nan 0.000 0.410 137 L N 4.245 125.311 121.223 -0.261 0.000 2.381 137 L HA 0.594 4.929 4.340 -0.007 0.000 0.274 137 L C -0.538 176.480 176.870 0.246 0.000 0.988 137 L CA -0.384 54.367 54.840 -0.148 0.000 0.824 137 L CB 2.022 43.836 42.059 -0.408 0.000 1.263 137 L HN 0.580 nan 8.230 nan 0.000 0.410 138 S N 2.472 118.388 115.700 0.360 0.000 2.538 138 S HA 0.551 5.017 4.470 -0.007 0.000 0.288 138 S C -1.285 173.511 174.600 0.327 0.000 1.108 138 S CA -0.481 57.928 58.200 0.348 0.000 0.971 138 S CB 1.939 65.331 63.200 0.320 0.000 1.041 138 S HN 0.709 nan 8.310 nan 0.000 0.483 139 E N 2.229 122.498 120.200 0.115 0.000 2.331 139 E HA 0.339 4.685 4.350 -0.007 0.000 0.275 139 E C -1.569 174.910 176.600 -0.202 0.000 0.895 139 E CA -0.638 55.755 56.400 -0.013 0.000 0.753 139 E CB 1.531 31.277 29.700 0.077 0.000 1.216 139 E HN 0.456 nan 8.360 nan 0.000 0.434 140 Q N 3.115 122.796 119.800 -0.199 0.000 2.406 140 Q HA 0.178 4.513 4.340 -0.007 0.000 0.242 140 Q C 0.211 176.026 176.000 -0.308 0.000 1.036 140 Q CA -0.048 55.612 55.803 -0.238 0.000 0.904 140 Q CB 1.075 29.686 28.738 -0.211 0.000 1.244 140 Q HN 0.491 nan 8.270 nan 0.000 0.478 141 V N 0.513 120.111 119.914 -0.526 0.000 3.541 141 V HA 0.325 4.440 4.120 -0.007 0.000 0.267 141 V C 0.494 176.270 176.094 -0.531 0.000 1.213 141 V CA 0.448 62.272 62.300 -0.792 0.000 1.149 141 V CB 0.149 30.855 31.823 -1.860 0.000 0.822 141 V HN 0.463 nan 8.190 nan 0.000 0.462 142 S N -1.510 114.015 115.700 -0.291 0.000 2.537 142 S HA 0.595 5.061 4.470 -0.007 0.000 0.270 142 S C -0.199 174.404 174.600 0.006 0.000 1.142 142 S CA -0.268 57.890 58.200 -0.070 0.000 0.870 142 S CB 1.909 65.111 63.200 0.002 0.000 1.112 142 S HN 0.515 nan 8.310 nan 0.000 0.466 143 H N 2.248 121.264 119.070 -0.090 0.000 2.800 143 H HA 0.444 4.995 4.556 -0.008 0.000 0.257 143 H C -0.336 174.765 175.328 -0.378 0.000 0.967 143 H CA 0.774 56.698 56.048 -0.207 0.000 1.192 143 H CB 0.360 30.009 29.762 -0.188 0.000 1.441 143 H HN 0.700 nan 8.280 nan 0.000 0.461 144 H N 1.581 120.641 119.070 -0.017 0.000 2.854 144 H HA 0.306 4.858 4.556 -0.008 0.000 0.275 144 H C -2.189 173.127 175.328 -0.019 0.000 1.198 144 H CA -1.754 54.248 56.048 -0.076 0.000 1.489 144 H CB 1.218 30.944 29.762 -0.059 0.000 1.519 144 H HN 0.333 nan 8.280 nan 0.000 0.503 145 P HA 0.291 nan 4.420 nan 0.000 0.281 145 P C -2.903 174.366 177.300 -0.052 0.000 1.281 145 P CA -2.182 60.906 63.100 -0.020 0.000 0.811 145 P CB 1.183 32.862 31.700 -0.035 0.000 1.154 146 P HA 0.181 nan 4.420 nan 0.000 0.271 146 P C -0.855 176.427 177.300 -0.029 0.000 1.226 146 P CA 0.266 63.335 63.100 -0.051 0.000 0.765 146 P CB 0.486 32.154 31.700 -0.053 0.000 0.835 147 V N 3.866 123.745 119.914 -0.060 0.000 2.733 147 V HA 0.370 4.486 4.120 -0.007 0.000 0.306 147 V C -0.233 175.762 176.094 -0.166 0.000 1.084 147 V CA -0.400 61.861 62.300 -0.065 0.000 0.905 147 V CB 2.513 34.283 31.823 -0.088 0.000 1.010 147 V HN 0.374 nan 8.190 nan 0.000 0.424 148 T N 3.944 118.453 114.554 -0.075 0.000 2.779 148 T HA 0.779 5.125 4.350 -0.007 0.000 0.280 148 T C -0.031 174.610 174.700 -0.099 0.000 0.987 148 T CA -0.265 61.776 62.100 -0.099 0.000 0.966 148 T CB 1.689 70.568 68.868 0.019 0.000 0.933 148 T HN 0.971 nan 8.240 nan 0.000 0.442 149 A N 3.289 125.873 122.820 -0.393 0.000 2.340 149 A HA 0.979 5.294 4.320 -0.007 0.000 0.331 149 A C -0.826 176.378 177.584 -0.632 0.000 1.140 149 A CA -0.806 50.811 52.037 -0.700 0.000 0.801 149 A CB 0.580 18.802 19.000 -1.298 0.000 1.234 149 A HN 0.836 nan 8.150 nan 0.000 0.469 150 F N -0.890 118.851 119.950 -0.349 0.000 2.711 150 F HA 0.853 5.376 4.527 -0.006 0.000 0.313 150 F C -0.447 175.449 175.800 0.161 0.000 1.141 150 F CA -0.894 57.103 58.000 -0.006 0.000 0.941 150 F CB 1.424 40.423 39.000 -0.002 0.000 1.349 150 F HN 0.552 nan 8.300 nan 0.000 0.464 151 S N 1.050 116.910 115.700 0.267 0.000 2.566 151 S HA 0.777 5.243 4.470 -0.007 0.000 0.273 151 S C -1.677 172.927 174.600 0.007 0.000 1.157 151 S CA -0.528 57.648 58.200 -0.040 0.000 0.938 151 S CB 1.053 63.741 63.200 -0.854 0.000 1.087 151 S HN 0.686 nan 8.310 nan 0.000 0.474 152 I N 5.618 126.250 120.570 0.103 0.000 2.447 152 I HA 0.553 4.719 4.170 -0.007 0.000 0.287 152 I C -1.133 175.109 176.117 0.209 0.000 1.023 152 I CA -0.752 60.575 61.300 0.046 0.000 1.083 152 I CB 1.345 39.352 38.000 0.011 0.000 1.245 152 I HN 0.645 nan 8.210 nan 0.000 0.434 153 F N 4.280 124.279 119.950 0.081 0.000 2.601 153 F HA 0.563 5.086 4.527 -0.006 0.000 0.309 153 F C -0.937 174.937 175.800 0.124 0.000 1.089 153 F CA -0.902 57.161 58.000 0.105 0.000 0.940 153 F CB 1.442 40.467 39.000 0.042 0.000 1.273 153 F HN 0.293 nan 8.300 nan 0.000 0.450 154 N N 2.535 121.400 118.700 0.275 0.000 2.573 154 N HA 0.164 4.900 4.740 -0.007 0.000 0.262 154 N C -0.453 175.164 175.510 0.178 0.000 1.029 154 N CA -0.264 52.889 53.050 0.172 0.000 0.882 154 N CB 1.099 39.623 38.487 0.062 0.000 1.204 154 N HN 0.791 nan 8.380 nan 0.000 0.519 155 D N 2.449 123.000 120.400 0.252 0.000 2.144 155 D HA -0.176 4.459 4.640 -0.007 0.000 0.199 155 D C 1.527 177.889 176.300 0.104 0.000 0.984 155 D CA 1.152 55.260 54.000 0.181 0.000 0.834 155 D CB 0.387 41.309 40.800 0.204 0.000 0.955 155 D HN 0.629 nan 8.370 nan 0.000 0.465 156 K N 0.399 120.864 120.400 0.108 0.000 2.103 156 K HA -0.093 4.222 4.320 -0.007 0.000 0.207 156 K C 1.090 177.724 176.600 0.056 0.000 1.048 156 K CA 1.099 57.443 56.287 0.093 0.000 0.930 156 K CB 0.197 32.774 32.500 0.128 0.000 0.716 156 K HN 0.013 nan 8.250 nan 0.000 0.444 157 N N 0.407 119.107 118.700 -0.000 0.000 2.187 157 N HA 0.046 4.782 4.740 -0.007 0.000 0.212 157 N C -0.898 174.528 175.510 -0.140 0.000 1.152 157 N CA 0.099 53.091 53.050 -0.097 0.000 0.872 157 N CB 0.876 39.214 38.487 -0.247 0.000 1.025 157 N HN 0.111 nan 8.380 nan 0.000 0.514 158 K N 0.431 120.788 120.400 -0.071 0.000 3.150 158 K HA -0.121 4.195 4.320 -0.007 0.000 0.267 158 K C -0.927 175.594 176.600 -0.131 0.000 1.028 158 K CA 0.238 56.485 56.287 -0.067 0.000 0.753 158 K CB -1.611 30.855 32.500 -0.057 0.000 1.288 158 K HN -0.044 nan 8.250 nan 0.000 0.473 159 V N 1.593 121.400 119.914 -0.179 0.000 2.417 159 V HA 0.378 4.494 4.120 -0.007 0.000 0.291 159 V C 0.107 176.114 176.094 -0.145 0.000 1.024 159 V CA -0.379 61.730 62.300 -0.318 0.000 0.861 159 V CB 1.539 32.968 31.823 -0.656 0.000 0.985 159 V HN 0.309 nan 8.190 nan 0.000 0.436 160 K N 4.682 125.034 120.400 -0.080 0.000 2.501 160 K HA 0.803 5.118 4.320 -0.007 0.000 0.252 160 K C -1.854 174.814 176.600 0.114 0.000 0.934 160 K CA -0.886 55.466 56.287 0.110 0.000 0.797 160 K CB 2.718 35.303 32.500 0.141 0.000 1.270 160 K HN 0.430 nan 8.250 nan 0.000 0.431 161 L N 2.271 123.627 121.223 0.222 0.000 2.346 161 L HA 0.449 4.785 4.340 -0.007 0.000 0.274 161 L C -1.308 175.632 176.870 0.117 0.000 1.007 161 L CA 0.107 55.054 54.840 0.179 0.000 0.818 161 L CB 2.048 44.276 42.059 0.281 0.000 1.284 161 L HN 0.925 nan 8.230 nan 0.000 0.424 162 Q N 3.229 123.051 119.800 0.036 0.000 2.377 162 Q HA 0.874 5.210 4.340 -0.007 0.000 0.279 162 Q C -1.212 174.618 176.000 -0.283 0.000 1.049 162 Q CA -0.522 55.246 55.803 -0.059 0.000 0.825 162 Q CB 2.383 31.183 28.738 0.103 0.000 1.401 162 Q HN 0.890 nan 8.270 nan 0.000 0.404 163 G N 0.969 109.334 108.800 -0.724 0.000 2.428 163 G HA2 0.503 4.459 3.960 -0.007 0.000 0.304 163 G HA3 0.503 4.459 3.960 -0.007 0.000 0.304 163 G C -2.202 172.042 174.900 -1.092 0.000 1.303 163 G CA -0.179 44.404 45.100 -0.861 0.000 0.825 163 G HN 1.040 nan 8.290 nan 0.000 0.484 164 Y N -0.964 118.914 120.300 -0.703 0.000 2.581 164 Y HA 0.816 5.362 4.550 -0.006 0.000 0.337 164 Y C -1.370 174.553 175.900 0.037 0.000 1.108 164 Y CA -1.530 56.361 58.100 -0.350 0.000 1.033 164 Y CB 1.899 40.240 38.460 -0.198 0.000 1.318 164 Y HN 0.628 nan 8.280 nan 0.000 0.459 165 N N 2.405 121.257 118.700 0.254 0.000 2.284 165 N HA 0.364 5.100 4.740 -0.007 0.000 0.300 165 N C -2.015 173.638 175.510 0.239 0.000 1.047 165 N CA -0.316 52.870 53.050 0.227 0.000 0.821 165 N CB 2.519 41.185 38.487 0.299 0.000 1.337 165 N HN 0.945 nan 8.380 nan 0.000 0.482 166 Q N 3.660 123.611 119.800 0.251 0.000 2.309 166 Q HA 0.509 4.845 4.340 -0.007 0.000 0.273 166 Q C -1.321 174.853 176.000 0.291 0.000 1.040 166 Q CA -0.714 55.228 55.803 0.232 0.000 0.834 166 Q CB 1.823 30.714 28.738 0.254 0.000 1.345 166 Q HN 0.728 nan 8.270 nan 0.000 0.414 167 I N -0.829 119.853 120.570 0.187 0.000 2.934 167 I HA 0.654 4.820 4.170 -0.007 0.000 0.306 167 I C -1.586 174.608 176.117 0.128 0.000 1.110 167 I CA -1.022 60.417 61.300 0.232 0.000 1.019 167 I CB 2.595 40.680 38.000 0.140 0.000 1.227 167 I HN 0.434 nan 8.210 nan 0.000 0.434 168 K N 3.738 124.247 120.400 0.181 0.000 2.604 168 K HA 0.670 4.986 4.320 -0.007 0.000 0.247 168 K C -0.920 175.690 176.600 0.017 0.000 0.956 168 K CA -0.595 55.743 56.287 0.085 0.000 0.896 168 K CB 2.152 34.742 32.500 0.150 0.000 1.131 168 K HN 0.820 nan 8.250 nan 0.000 0.440 169 A N 1.815 124.593 122.820 -0.069 0.000 2.327 169 A HA 0.610 4.926 4.320 -0.007 0.000 0.283 169 A C -0.190 177.248 177.584 -0.244 0.000 1.127 169 A CA -0.215 51.705 52.037 -0.195 0.000 0.810 169 A CB 1.269 20.122 19.000 -0.245 0.000 1.066 169 A HN 0.569 nan 8.150 nan 0.000 0.492 170 S N 0.122 115.600 115.700 -0.371 0.000 2.720 170 S HA 0.866 5.332 4.470 -0.007 0.000 0.287 170 S C -1.485 172.769 174.600 -0.577 0.000 1.168 170 S CA -0.500 57.514 58.200 -0.311 0.000 0.832 170 S CB 0.681 63.823 63.200 -0.096 0.000 1.166 170 S HN 0.538 nan 8.310 nan 0.000 0.493 171 F N 1.139 121.089 119.950 -0.001 0.000 2.563 171 F HA 0.495 5.018 4.527 -0.007 0.000 0.316 171 F C 0.971 176.775 175.800 0.007 0.000 1.076 171 F CA -0.577 57.421 58.000 -0.002 0.000 0.921 171 F CB 2.178 41.178 39.000 -0.001 0.000 1.209 171 F HN 0.691 nan 8.300 nan 0.000 0.462 172 T N -1.879 112.796 114.554 0.202 0.000 2.770 172 T HA 0.258 4.603 4.350 -0.007 0.000 0.281 172 T C 1.038 175.816 174.700 0.130 0.000 0.981 172 T CA -0.640 61.536 62.100 0.127 0.000 0.955 172 T CB 1.084 70.013 68.868 0.101 0.000 1.060 172 T HN 0.683 nan 8.240 nan 0.000 0.531 173 K N 0.067 120.519 120.400 0.087 0.000 2.211 173 K HA -0.052 4.263 4.320 -0.007 0.000 0.203 173 K C 2.153 178.787 176.600 0.056 0.000 1.050 173 K CA 1.222 57.548 56.287 0.064 0.000 0.945 173 K CB -0.276 32.252 32.500 0.047 0.000 0.732 173 K HN 0.751 nan 8.250 nan 0.000 0.451 174 S N 0.622 116.364 115.700 0.070 0.000 2.671 174 S HA 0.096 4.561 4.470 -0.007 0.000 0.220 174 S C 0.657 175.302 174.600 0.075 0.000 0.951 174 S CA -0.131 58.108 58.200 0.065 0.000 0.932 174 S CB -0.541 62.704 63.200 0.074 0.000 0.777 174 S HN 0.351 nan 8.310 nan 0.000 0.508 175 L N -0.431 120.850 121.223 0.096 0.000 3.634 175 L HA -0.167 4.169 4.340 -0.007 0.000 0.423 175 L C 0.199 177.199 176.870 0.217 0.000 1.253 175 L CA 0.290 55.209 54.840 0.132 0.000 0.885 175 L CB -1.895 40.157 42.059 -0.010 0.000 1.789 175 L HN 0.587 nan 8.230 nan 0.000 0.904 176 M N 0.620 120.337 119.600 0.195 0.000 2.277 176 M HA 0.410 4.886 4.480 -0.007 0.000 0.350 176 M C 0.075 176.436 176.300 0.101 0.000 1.180 176 M CA -0.403 54.973 55.300 0.126 0.000 1.103 176 M CB 1.556 34.224 32.600 0.112 0.000 1.577 176 M HN 0.211 nan 8.290 nan 0.000 0.459 177 L N 3.617 124.834 121.223 -0.010 0.000 2.360 177 L HA 0.257 4.593 4.340 -0.007 0.000 0.276 177 L C -0.672 176.063 176.870 -0.225 0.000 1.121 177 L CA 0.239 54.968 54.840 -0.186 0.000 0.845 177 L CB 1.009 42.969 42.059 -0.166 0.000 1.143 177 L HN 0.688 nan 8.230 nan 0.000 0.452 178 T N 4.355 118.725 114.554 -0.307 0.000 2.815 178 T HA 0.414 4.760 4.350 -0.007 0.000 0.289 178 T C -0.614 173.899 174.700 -0.311 0.000 1.000 178 T CA -0.293 61.656 62.100 -0.253 0.000 0.958 178 T CB 1.295 70.072 68.868 -0.151 0.000 0.944 178 T HN 0.263 nan 8.240 nan 0.000 0.442 179 V N 4.982 124.650 119.914 -0.410 0.000 2.378 179 V HA 0.449 4.565 4.120 -0.007 0.000 0.288 179 V C 0.188 176.175 176.094 -0.177 0.000 1.016 179 V CA -0.934 61.153 62.300 -0.355 0.000 0.840 179 V CB 1.532 32.995 31.823 -0.599 0.000 0.994 179 V HN 0.659 nan 8.190 nan 0.000 0.431 180 K N 3.540 123.925 120.400 -0.025 0.000 2.201 180 K HA 0.400 4.716 4.320 -0.007 0.000 0.278 180 K C -0.273 176.382 176.600 0.092 0.000 1.027 180 K CA -0.524 55.772 56.287 0.016 0.000 0.909 180 K CB 0.850 33.392 32.500 0.070 0.000 1.062 180 K HN 0.604 nan 8.250 nan 0.000 0.465 181 Q N 2.977 122.760 119.800 -0.029 0.000 2.241 181 Q HA 0.326 4.661 4.340 -0.007 0.000 0.254 181 Q C -1.047 174.837 176.000 -0.194 0.000 0.917 181 Q CA -0.290 55.541 55.803 0.048 0.000 0.919 181 Q CB 1.157 29.951 28.738 0.095 0.000 1.237 181 Q HN 0.413 nan 8.270 nan 0.000 0.434 182 F N -0.315 119.703 119.950 0.113 0.000 2.563 182 F HA 0.707 5.229 4.527 -0.007 0.000 0.316 182 F C 0.736 176.561 175.800 0.042 0.000 1.076 182 F CA -0.178 57.898 58.000 0.128 0.000 0.921 182 F CB 2.285 41.386 39.000 0.168 0.000 1.209 182 F HN 0.701 nan 8.300 nan 0.000 0.462 183 G N 1.379 110.256 108.800 0.127 0.000 2.541 183 G HA2 0.318 4.273 3.960 -0.007 0.000 0.686 183 G HA3 0.318 4.273 3.960 -0.007 0.000 0.686 183 G C -1.751 173.014 174.900 -0.226 0.000 1.286 183 G CA -0.651 44.173 45.100 -0.460 0.000 0.894 183 G HN 1.372 nan 8.290 nan 0.000 0.575 184 H N -2.615 116.191 119.070 -0.440 0.000 2.918 184 H HA 0.859 5.410 4.556 -0.008 0.000 0.303 184 H C -1.141 174.062 175.328 -0.207 0.000 1.380 184 H CA -0.100 55.849 56.048 -0.164 0.000 1.134 184 H CB 1.373 31.090 29.762 -0.074 0.000 1.842 184 H HN 0.895 nan 8.280 nan 0.000 0.533 185 T N 1.424 116.002 114.554 0.040 0.000 2.933 185 T HA 0.482 4.828 4.350 -0.007 0.000 0.305 185 T C -0.331 174.420 174.700 0.085 0.000 1.092 185 T CA -0.707 61.337 62.100 -0.092 0.000 1.008 185 T CB 1.662 70.319 68.868 -0.351 0.000 1.102 185 T HN 0.418 nan 8.240 nan 0.000 0.469 186 M N 3.110 122.750 119.600 0.067 0.000 2.253 186 M HA 0.549 5.024 4.480 -0.007 0.000 0.314 186 M C -1.402 174.961 176.300 0.105 0.000 1.019 186 M CA -0.923 54.453 55.300 0.127 0.000 0.932 186 M CB 2.081 34.765 32.600 0.141 0.000 1.606 186 M HN 0.347 nan 8.290 nan 0.000 0.430 187 L N 3.652 124.955 121.223 0.133 0.000 2.322 187 L HA 0.558 4.893 4.340 -0.007 0.000 0.281 187 L C -1.334 175.589 176.870 0.087 0.000 1.014 187 L CA 0.061 54.940 54.840 0.064 0.000 0.815 187 L CB 1.274 43.316 42.059 -0.027 0.000 1.247 187 L HN 0.522 nan 8.230 nan 0.000 0.421 188 D N 6.481 126.886 120.400 0.009 0.000 2.425 188 D HA 0.369 5.005 4.640 -0.007 0.000 0.240 188 D C -0.589 175.664 176.300 -0.077 0.000 1.080 188 D CA -0.073 53.932 54.000 0.008 0.000 0.836 188 D CB 2.142 42.946 40.800 0.005 0.000 1.125 188 D HN 0.333 nan 8.370 nan 0.000 0.525 189 I N 3.317 123.864 120.570 -0.038 0.000 2.347 189 I HA 0.126 4.292 4.170 -0.007 0.000 0.283 189 I C 1.157 177.228 176.117 -0.076 0.000 1.058 189 I CA -0.281 60.945 61.300 -0.123 0.000 1.202 189 I CB 0.103 38.050 38.000 -0.089 0.000 1.386 189 I HN 0.378 nan 8.210 nan 0.000 0.475 190 K N 3.187 123.529 120.400 -0.097 0.000 1.699 190 K HA -0.261 4.055 4.320 -0.007 0.000 0.127 190 K C 0.259 176.834 176.600 -0.041 0.000 1.157 190 K CA 1.873 58.121 56.287 -0.065 0.000 0.341 190 K CB -0.569 31.893 32.500 -0.063 0.000 0.645 190 K HN 0.525 nan 8.250 nan 0.000 0.848 191 D N 1.984 122.362 120.400 -0.036 0.000 2.328 191 D HA 0.029 4.664 4.640 -0.007 0.000 0.221 191 D C -0.080 176.195 176.300 -0.042 0.000 1.072 191 D CA 0.430 54.410 54.000 -0.034 0.000 0.850 191 D CB 0.208 40.989 40.800 -0.031 0.000 0.922 191 D HN 0.235 nan 8.370 nan 0.000 0.516 192 E N 0.381 120.560 120.200 -0.035 0.000 2.191 192 E HA 0.307 4.653 4.350 -0.007 0.000 0.278 192 E C -0.815 175.757 176.600 -0.046 0.000 0.972 192 E CA -0.333 56.028 56.400 -0.064 0.000 0.804 192 E CB 1.234 30.924 29.700 -0.016 0.000 1.110 192 E HN -0.206 nan 8.360 nan 0.000 0.394 193 S N 2.237 117.833 115.700 -0.173 0.000 2.568 193 S HA 0.570 5.036 4.470 -0.007 0.000 0.302 193 S C -1.505 172.928 174.600 -0.278 0.000 1.082 193 S CA -0.566 57.580 58.200 -0.090 0.000 1.009 193 S CB 0.697 63.861 63.200 -0.060 0.000 1.069 193 S HN 0.375 nan 8.310 nan 0.000 0.500 194 Y N 0.956 121.258 120.300 0.004 0.000 2.396 194 Y HA 0.480 5.025 4.550 -0.007 0.000 0.332 194 Y C -0.756 175.179 175.900 0.059 0.000 1.034 194 Y CA -0.915 57.203 58.100 0.030 0.000 1.057 194 Y CB 1.187 39.674 38.460 0.045 0.000 1.220 194 Y HN 0.492 nan 8.280 nan 0.000 0.440 195 L N 4.702 126.033 121.223 0.180 0.000 2.275 195 L HA 0.793 5.128 4.340 -0.007 0.000 0.288 195 L C -1.210 175.760 176.870 0.167 0.000 1.046 195 L CA -0.574 54.358 54.840 0.154 0.000 0.805 195 L CB 0.888 42.988 42.059 0.069 0.000 1.193 195 L HN 0.415 nan 8.230 nan 0.000 0.426 196 V N 3.769 123.790 119.914 0.178 0.000 2.448 196 V HA 0.545 4.661 4.120 -0.007 0.000 0.295 196 V C 0.031 176.223 176.094 0.164 0.000 1.025 196 V CA -0.386 61.990 62.300 0.126 0.000 0.859 196 V CB 1.805 33.737 31.823 0.181 0.000 0.988 196 V HN 0.876 nan 8.190 nan 0.000 0.431 197 T N 3.775 118.407 114.554 0.128 0.000 2.758 197 T HA 0.579 4.924 4.350 -0.007 0.000 0.285 197 T C -2.347 172.480 174.700 0.212 0.000 0.981 197 T CA -2.110 60.113 62.100 0.205 0.000 0.965 197 T CB 1.885 70.901 68.868 0.246 0.000 0.927 197 T HN 0.485 nan 8.240 nan 0.000 0.448 198 P HA 0.257 nan 4.420 nan 0.000 0.272 198 P C -2.625 174.812 177.300 0.228 0.000 1.240 198 P CA -1.705 61.615 63.100 0.367 0.000 0.791 198 P CB -0.539 31.392 31.700 0.384 0.000 0.978 199 P HA 0.020 nan 4.420 nan 0.000 0.262 199 P C -1.607 175.697 177.300 0.007 0.000 1.199 199 P CA -0.944 62.143 63.100 -0.021 0.000 0.763 199 P CB -0.538 30.838 31.700 -0.540 0.000 0.790 200 P HA -0.083 nan 4.420 nan 0.000 0.218 200 P C 0.453 177.737 177.300 -0.027 0.000 1.148 200 P CA 1.439 64.535 63.100 -0.006 0.000 0.822 200 P CB 0.639 32.342 31.700 0.006 0.000 0.784 201 L N -0.522 120.686 121.223 -0.024 0.000 2.505 201 L HA 0.436 4.772 4.340 -0.007 0.000 0.259 201 L C -1.424 175.431 176.870 -0.025 0.000 0.952 201 L CA -0.915 53.907 54.840 -0.028 0.000 0.840 201 L CB 2.198 44.238 42.059 -0.032 0.000 1.358 201 L HN 0.059 nan 8.230 nan 0.000 0.409 202 H N 2.408 121.400 119.070 -0.131 0.000 2.806 202 H HA 0.719 5.271 4.556 -0.007 0.000 0.367 202 H C -1.688 173.590 175.328 -0.082 0.000 1.136 202 H CA -0.831 55.109 56.048 -0.179 0.000 1.178 202 H CB 1.788 31.355 29.762 -0.325 0.000 1.718 202 H HN 0.364 nan 8.280 nan 0.000 0.540 203 I N 2.167 122.749 120.570 0.019 0.000 2.441 203 I HA 0.282 4.448 4.170 -0.007 0.000 0.295 203 I C -0.322 175.805 176.117 0.015 0.000 0.994 203 I CA -0.352 60.947 61.300 -0.001 0.000 1.144 203 I CB 1.907 39.970 38.000 0.106 0.000 1.314 203 I HN 0.693 nan 8.210 nan 0.000 0.445 204 E N 3.427 123.553 120.200 -0.124 0.000 2.210 204 E HA 0.529 4.874 4.350 -0.007 0.000 0.266 204 E C -0.313 175.987 176.600 -0.499 0.000 0.883 204 E CA -0.749 55.482 56.400 -0.282 0.000 0.761 204 E CB 1.958 31.590 29.700 -0.113 0.000 1.156 204 E HN 0.790 nan 8.360 nan 0.000 0.412 205 G N 3.580 111.715 108.800 -1.109 0.000 2.394 205 G HA2 0.225 4.181 3.960 -0.007 0.000 0.298 205 G HA3 0.225 4.181 3.960 -0.007 0.000 0.298 205 G C 0.598 175.286 174.900 -0.354 0.000 1.087 205 G CA -0.109 44.472 45.100 -0.864 0.000 1.035 205 G HN 0.481 nan 8.290 nan 0.000 0.420 206 I N 2.108 122.586 120.570 -0.152 0.000 2.479 206 I HA 0.004 4.169 4.170 -0.007 0.000 0.226 206 I C 1.136 177.237 176.117 -0.026 0.000 1.060 206 I CA 0.540 61.807 61.300 -0.055 0.000 1.380 206 I CB -0.229 37.785 38.000 0.023 0.000 1.192 206 I HN 0.252 nan 8.210 nan 0.000 0.411 207 L N 2.558 123.782 121.223 0.003 0.000 2.391 207 L HA 0.211 4.546 4.340 -0.007 0.000 0.249 207 L C -0.819 176.066 176.870 0.024 0.000 1.308 207 L CA -0.173 54.673 54.840 0.011 0.000 1.209 207 L CB -0.487 41.579 42.059 0.012 0.000 1.401 207 L HN 0.066 nan 8.230 nan 0.000 0.416 208 V N 0.128 120.058 119.914 0.026 0.000 2.823 208 V HA 0.427 4.543 4.120 -0.007 0.000 0.312 208 V C 1.044 177.173 176.094 0.058 0.000 1.072 208 V CA -0.235 62.101 62.300 0.061 0.000 0.937 208 V CB 1.914 33.801 31.823 0.106 0.000 1.013 208 V HN 0.531 nan 8.190 nan 0.000 0.430 209 A N 2.752 125.610 122.820 0.063 0.000 1.883 209 A HA -0.060 4.256 4.320 -0.007 0.000 0.217 209 A C 1.198 178.817 177.584 0.059 0.000 1.186 209 A CA 1.908 53.975 52.037 0.050 0.000 0.624 209 A CB -0.289 18.738 19.000 0.044 0.000 0.822 209 A HN 1.173 nan 8.150 nan 0.000 0.444 210 S N 0.389 116.143 115.700 0.091 0.000 2.532 210 S HA 0.528 4.994 4.470 -0.007 0.000 0.256 210 S C -2.727 171.981 174.600 0.180 0.000 1.298 210 S CA -1.619 56.645 58.200 0.107 0.000 1.166 210 S CB 1.050 64.306 63.200 0.093 0.000 1.022 210 S HN 0.289 nan 8.310 nan 0.000 0.480 211 P HA 0.322 nan 4.420 nan 0.000 0.268 211 P C -0.569 176.815 177.300 0.139 0.000 1.208 211 P CA -0.029 63.098 63.100 0.045 0.000 0.777 211 P CB 0.096 31.791 31.700 -0.008 0.000 0.875 212 F N -0.902 119.069 119.950 0.035 0.000 2.741 212 F HA 0.693 5.216 4.527 -0.007 0.000 0.313 212 F C -2.005 173.835 175.800 0.067 0.000 1.153 212 F CA -1.302 56.720 58.000 0.037 0.000 0.931 212 F CB 0.781 39.794 39.000 0.021 0.000 1.335 212 F HN 0.095 nan 8.300 nan 0.000 0.460 213 V N 1.142 121.251 119.914 0.326 0.000 2.760 213 V HA 0.715 4.831 4.120 -0.007 0.000 0.309 213 V C -1.369 174.957 176.094 0.387 0.000 1.077 213 V CA -0.407 62.053 62.300 0.266 0.000 0.910 213 V CB 1.699 33.656 31.823 0.223 0.000 1.008 213 V HN 0.851 nan 8.190 nan 0.000 0.424 214 E N 2.872 123.263 120.200 0.318 0.000 2.314 214 E HA 0.706 5.051 4.350 -0.007 0.000 0.272 214 E C -1.647 174.999 176.600 0.077 0.000 0.884 214 E CA -0.467 56.091 56.400 0.264 0.000 0.753 214 E CB 1.942 31.797 29.700 0.257 0.000 1.213 214 E HN 0.593 nan 8.360 nan 0.000 0.432 215 L N 2.468 123.700 121.223 0.015 0.000 2.334 215 L HA 0.620 4.955 4.340 -0.007 0.000 0.275 215 L C 0.214 177.078 176.870 -0.010 0.000 1.036 215 L CA -0.793 53.886 54.840 -0.268 0.000 0.807 215 L CB 1.340 42.846 42.059 -0.922 0.000 1.231 215 L HN 0.399 nan 8.230 nan 0.000 0.438 216 E N 0.976 121.163 120.200 -0.022 0.000 2.367 216 E HA 0.672 5.018 4.350 -0.007 0.000 0.273 216 E C -0.228 176.453 176.600 0.134 0.000 0.903 216 E CA -0.155 56.307 56.400 0.104 0.000 0.764 216 E CB 2.563 32.301 29.700 0.063 0.000 1.252 216 E HN 0.759 nan 8.360 nan 0.000 0.446 217 G N 1.930 110.833 108.800 0.172 0.000 2.582 217 G HA2 -0.173 3.782 3.960 -0.007 0.000 0.222 217 G HA3 -0.173 3.782 3.960 -0.007 0.000 0.222 217 G C -1.044 173.965 174.900 0.181 0.000 1.311 217 G CA -0.733 44.452 45.100 0.142 0.000 0.915 217 G HN 0.360 nan 8.290 nan 0.000 0.528 218 K N -0.280 120.152 120.400 0.053 0.000 2.259 218 K HA 0.738 5.054 4.320 -0.007 0.000 0.249 218 K C -0.457 176.011 176.600 -0.220 0.000 0.942 218 K CA -0.642 55.560 56.287 -0.141 0.000 0.816 218 K CB 2.126 34.420 32.500 -0.344 0.000 1.155 218 K HN 0.474 nan 8.250 nan 0.000 0.428 219 S N 0.982 116.531 115.700 -0.251 0.000 2.568 219 S HA 0.582 5.047 4.470 -0.007 0.000 0.302 219 S C -1.366 172.955 174.600 -0.466 0.000 1.082 219 S CA -0.673 57.425 58.200 -0.169 0.000 1.009 219 S CB 0.548 63.855 63.200 0.179 0.000 1.069 219 S HN 0.381 nan 8.310 nan 0.000 0.500 220 Y N 0.559 120.839 120.300 -0.033 0.000 2.536 220 Y HA 0.641 5.187 4.550 -0.007 0.000 0.347 220 Y C -0.198 175.655 175.900 -0.079 0.000 1.000 220 Y CA -0.957 57.123 58.100 -0.034 0.000 1.051 220 Y CB 1.330 39.789 38.460 -0.002 0.000 1.259 220 Y HN 0.400 nan 8.280 nan 0.000 0.468 221 I N 2.524 123.188 120.570 0.156 0.000 2.542 221 I HA 0.199 4.364 4.170 -0.007 0.000 0.278 221 I C -1.162 175.065 176.117 0.183 0.000 1.069 221 I CA -0.599 60.782 61.300 0.135 0.000 1.100 221 I CB 1.594 39.658 38.000 0.108 0.000 1.204 221 I HN 0.476 nan 8.210 nan 0.000 0.470 222 Q N 4.420 124.303 119.800 0.138 0.000 2.314 222 Q HA 0.416 4.752 4.340 -0.007 0.000 0.259 222 Q C -0.540 175.459 176.000 -0.001 0.000 0.951 222 Q CA 0.076 55.912 55.803 0.056 0.000 0.909 222 Q CB 1.748 30.472 28.738 -0.022 0.000 1.236 222 Q HN 0.606 nan 8.270 nan 0.000 0.444 223 S N 1.695 117.343 115.700 -0.087 0.000 2.654 223 S HA 0.347 4.813 4.470 -0.007 0.000 0.283 223 S C 0.729 175.150 174.600 -0.299 0.000 1.180 223 S CA 0.000 57.962 58.200 -0.398 0.000 1.021 223 S CB 0.783 63.687 63.200 -0.495 0.000 1.018 223 S HN 0.791 nan 8.310 nan 0.000 0.532 224 S N 1.323 116.803 115.700 -0.367 0.000 2.474 224 S HA -0.092 4.374 4.470 -0.007 0.000 0.235 224 S C 1.598 176.092 174.600 -0.176 0.000 0.997 224 S CA 1.179 59.247 58.200 -0.219 0.000 0.949 224 S CB -0.988 62.096 63.200 -0.194 0.000 0.766 224 S HN 0.906 nan 8.310 nan 0.000 0.517 225 T N -2.523 111.908 114.554 -0.206 0.000 3.148 225 T HA 0.464 4.810 4.350 -0.007 0.000 0.253 225 T C 1.687 176.337 174.700 -0.083 0.000 1.134 225 T CA 0.777 62.801 62.100 -0.128 0.000 1.051 225 T CB -0.393 68.406 68.868 -0.115 0.000 0.959 225 T HN 0.940 nan 8.240 nan 0.000 0.525 226 G N 1.329 110.077 108.800 -0.087 0.000 2.336 226 G HA2 -0.231 3.724 3.960 -0.007 0.000 0.233 226 G HA3 -0.231 3.724 3.960 -0.007 0.000 0.233 226 G C 0.072 174.965 174.900 -0.013 0.000 1.053 226 G CA -0.053 45.017 45.100 -0.049 0.000 0.625 226 G HN 0.628 nan 8.290 nan 0.000 0.511 227 L N 0.803 122.028 121.223 0.004 0.000 2.543 227 L HA 0.443 4.779 4.340 -0.007 0.000 0.285 227 L C 0.397 177.322 176.870 0.090 0.000 1.236 227 L CA -0.026 54.853 54.840 0.065 0.000 0.871 227 L CB 0.703 42.811 42.059 0.083 0.000 1.121 227 L HN 0.401 nan 8.230 nan 0.000 0.501 228 L N 3.957 125.271 121.223 0.152 0.000 2.436 228 L HA 0.473 4.808 4.340 -0.007 0.000 0.268 228 L C -0.980 176.044 176.870 0.256 0.000 0.974 228 L CA -0.135 54.816 54.840 0.186 0.000 0.826 228 L CB 1.753 43.908 42.059 0.161 0.000 1.291 228 L HN 0.683 nan 8.230 nan 0.000 0.406 229 C N 5.125 124.560 119.300 0.225 0.000 2.351 229 C HA 0.866 5.322 4.460 -0.007 0.000 0.326 229 C C -0.605 174.509 174.990 0.207 0.000 1.272 229 C CA -0.391 58.741 59.018 0.190 0.000 1.650 229 C CB 0.826 28.642 27.740 0.128 0.000 2.257 229 C HN 0.648 nan 8.230 nan 0.000 0.505 230 V N 7.673 127.709 119.914 0.203 0.000 2.378 230 V HA 0.462 4.578 4.120 -0.007 0.000 0.288 230 V C -0.437 175.647 176.094 -0.016 0.000 1.016 230 V CA -0.252 62.116 62.300 0.114 0.000 0.840 230 V CB 1.213 33.191 31.823 0.257 0.000 0.994 230 V HN 0.712 nan 8.190 nan 0.000 0.431 231 I N 4.369 124.843 120.570 -0.160 0.000 2.339 231 I HA 0.409 4.574 4.170 -0.007 0.000 0.290 231 I C 0.284 176.148 176.117 -0.421 0.000 0.994 231 I CA -0.038 61.117 61.300 -0.242 0.000 1.191 231 I CB 1.340 39.167 38.000 -0.288 0.000 1.343 231 I HN 0.568 nan 8.210 nan 0.000 0.458 232 E N 5.759 125.764 120.200 -0.326 0.000 2.166 232 E HA 0.501 4.847 4.350 -0.007 0.000 0.275 232 E C -1.236 175.185 176.600 -0.298 0.000 0.941 232 E CA -0.552 55.703 56.400 -0.243 0.000 0.784 232 E CB 1.478 31.134 29.700 -0.073 0.000 1.115 232 E HN 0.295 nan 8.360 nan 0.000 0.399 233 F N 1.037 121.050 119.950 0.104 0.000 2.422 233 F HA 0.231 4.753 4.527 -0.007 0.000 0.333 233 F C 0.659 176.529 175.800 0.117 0.000 1.095 233 F CA -0.882 57.208 58.000 0.150 0.000 1.038 233 F CB 1.630 40.682 39.000 0.086 0.000 1.156 233 F HN 0.245 nan 8.300 nan 0.000 0.483 234 S N 1.136 117.027 115.700 0.319 0.000 2.488 234 S HA 0.660 5.126 4.470 -0.007 0.000 0.310 234 S C 0.022 174.727 174.600 0.175 0.000 1.093 234 S CA -0.771 57.540 58.200 0.185 0.000 1.129 234 S CB 0.489 63.760 63.200 0.119 0.000 0.989 234 S HN 0.881 nan 8.310 nan 0.000 0.479 240 D N 1.488 121.887 120.400 -0.003 0.000 2.685 240 D HA 0.469 5.105 4.640 -0.007 0.000 0.257 240 D C 1.094 177.384 176.300 -0.015 0.000 1.472 240 D CA 1.260 55.260 54.000 0.001 0.000 1.125 240 D CB 0.795 41.611 40.800 0.027 0.000 0.969 240 D HN 0.451 nan 8.370 nan 0.000 0.281 241 G N -0.823 107.972 108.800 -0.008 0.000 2.498 241 G HA2 0.389 4.344 3.960 -0.007 0.000 0.312 241 G HA3 0.389 4.344 3.960 -0.007 0.000 0.312 241 G C -0.991 173.889 174.900 -0.033 0.000 1.230 241 G CA -0.787 44.299 45.100 -0.024 0.000 0.968 241 G HN 0.398 nan 8.290 nan 0.000 0.481 242 K N 0.740 121.112 120.400 -0.047 0.000 3.985 242 K HA -0.275 4.040 4.320 -0.007 0.000 0.274 242 K C 0.625 177.181 176.600 -0.074 0.000 0.799 242 K CA 0.922 57.172 56.287 -0.060 0.000 0.661 242 K CB -0.936 31.529 32.500 -0.058 0.000 1.778 242 K HN 0.691 nan 8.250 nan 0.000 0.429 243 K N -0.405 119.945 120.400 -0.084 0.000 2.373 243 K HA -0.291 4.025 4.320 -0.007 0.000 0.170 243 K C -0.005 176.538 176.600 -0.095 0.000 1.479 243 K CA 1.719 57.943 56.287 -0.104 0.000 0.737 243 K CB -0.801 31.615 32.500 -0.140 0.000 0.601 243 K HN 0.594 nan 8.250 nan 0.000 0.972 244 N N 1.198 119.773 118.700 -0.209 0.000 2.607 244 N HA -0.082 4.654 4.740 -0.007 0.000 0.306 244 N C -0.676 174.705 175.510 -0.215 0.000 1.163 244 N CA 0.715 53.535 53.050 -0.383 0.000 1.161 244 N CB -0.804 36.890 38.487 -1.322 0.000 1.399 244 N HN 0.323 nan 8.380 nan 0.000 0.525 245 S N 0.385 116.160 115.700 0.126 0.000 2.713 245 S HA 0.809 5.275 4.470 -0.007 0.000 0.283 245 S C -0.023 174.880 174.600 0.504 0.000 1.161 245 S CA -0.712 57.618 58.200 0.217 0.000 0.999 245 S CB 1.097 64.332 63.200 0.058 0.000 1.039 245 S HN 0.479 nan 8.310 nan 0.000 0.548 246 F N -0.819 119.230 119.950 0.165 0.000 2.741 246 F HA 0.797 5.320 4.527 -0.007 0.000 0.311 246 F C -1.381 174.398 175.800 -0.034 0.000 1.149 246 F CA -1.192 56.829 58.000 0.035 0.000 0.930 246 F CB 1.365 40.372 39.000 0.012 0.000 1.312 246 F HN 0.413 nan 8.300 nan 0.000 0.450 247 K N 2.015 122.382 120.400 -0.055 0.000 2.578 247 K HA 0.834 5.150 4.320 -0.007 0.000 0.250 247 K C -1.720 174.893 176.600 0.021 0.000 0.955 247 K CA -0.458 55.748 56.287 -0.136 0.000 0.825 247 K CB 1.923 34.366 32.500 -0.095 0.000 1.151 247 K HN 1.125 nan 8.250 nan 0.000 0.432 248 A N 4.272 127.125 122.820 0.055 0.000 2.350 248 A HA 0.791 5.106 4.320 -0.007 0.000 0.324 248 A C -1.018 176.549 177.584 -0.028 0.000 1.118 248 A CA -0.817 51.265 52.037 0.074 0.000 0.783 248 A CB 1.014 20.129 19.000 0.191 0.000 1.236 248 A HN 0.756 nan 8.150 nan 0.000 0.457 249 R N 1.266 121.741 120.500 -0.042 0.000 2.575 249 R HA 0.495 4.830 4.340 -0.007 0.000 0.293 249 R C -1.702 174.445 176.300 -0.254 0.000 0.983 249 R CA -0.723 55.254 56.100 -0.204 0.000 0.887 249 R CB 1.900 32.011 30.300 -0.314 0.000 1.184 249 R HN 0.570 nan 8.270 nan 0.000 0.445 250 I N 3.588 124.009 120.570 -0.249 0.000 2.315 250 I HA 0.268 4.434 4.170 -0.007 0.000 0.291 250 I C -0.598 175.383 176.117 -0.227 0.000 1.006 250 I CA -0.333 60.909 61.300 -0.098 0.000 1.265 250 I CB 0.471 38.505 38.000 0.056 0.000 1.387 250 I HN 0.407 nan 8.210 nan 0.000 0.475 251 Y N 4.850 125.203 120.300 0.089 0.000 2.487 251 Y HA 0.414 4.960 4.550 -0.007 0.000 0.337 251 Y C 1.387 177.320 175.900 0.055 0.000 1.076 251 Y CA -0.837 57.301 58.100 0.064 0.000 1.115 251 Y CB 1.183 39.672 38.460 0.048 0.000 1.235 251 Y HN 0.358 nan 8.280 nan 0.000 0.468 252 K N 0.945 121.471 120.400 0.209 0.000 2.009 252 K HA -0.147 4.169 4.320 -0.007 0.000 0.210 252 K C -0.315 176.342 176.600 0.095 0.000 1.049 252 K CA 2.026 58.384 56.287 0.118 0.000 0.929 252 K CB -0.422 32.129 32.500 0.084 0.000 0.714 252 K HN 1.008 nan 8.250 nan 0.000 0.440 253 D N -3.890 116.564 120.400 0.091 0.000 2.610 253 D HA 0.092 4.727 4.640 -0.007 0.000 0.271 253 D C 0.417 176.720 176.300 0.005 0.000 1.174 253 D CA -0.474 53.548 54.000 0.036 0.000 0.949 253 D CB 0.907 41.710 40.800 0.004 0.000 1.430 253 D HN -0.196 nan 8.370 nan 0.000 0.467 254 S N -0.733 114.945 115.700 -0.037 0.000 2.400 254 S HA -0.206 4.260 4.470 -0.007 0.000 0.232 254 S C 1.315 175.842 174.600 -0.121 0.000 1.025 254 S CA 1.515 59.663 58.200 -0.087 0.000 0.993 254 S CB -0.398 62.742 63.200 -0.099 0.000 0.808 254 S HN 0.452 nan 8.310 nan 0.000 0.478 255 K N 0.273 120.620 120.400 -0.089 0.000 2.097 255 K HA -0.036 4.280 4.320 -0.007 0.000 0.205 255 K C 1.650 178.182 176.600 -0.114 0.000 1.050 255 K CA 1.554 57.788 56.287 -0.089 0.000 0.938 255 K CB -0.254 32.213 32.500 -0.055 0.000 0.718 255 K HN 0.324 nan 8.250 nan 0.000 0.442 256 D N 0.446 120.786 120.400 -0.100 0.000 2.219 256 D HA -0.114 4.522 4.640 -0.007 0.000 0.205 256 D C 1.787 177.855 176.300 -0.386 0.000 0.970 256 D CA 1.176 55.120 54.000 -0.092 0.000 0.851 256 D CB -0.061 40.786 40.800 0.080 0.000 0.943 256 D HN 0.159 nan 8.370 nan 0.000 0.488 257 S N -0.047 115.227 115.700 -0.709 0.000 2.537 257 S HA -0.119 4.347 4.470 -0.007 0.000 0.240 257 S C 1.582 175.817 174.600 -0.609 0.000 0.981 257 S CA 0.561 57.969 58.200 -1.319 0.000 0.948 257 S CB -0.104 62.648 63.200 -0.746 0.000 0.759 257 S HN 0.078 nan 8.310 nan 0.000 0.531 258 K N 1.132 121.341 120.400 -0.319 0.000 2.366 258 K HA 0.154 4.470 4.320 -0.007 0.000 0.198 258 K C 0.155 176.702 176.600 -0.088 0.000 1.044 258 K CA 0.397 56.593 56.287 -0.152 0.000 0.973 258 K CB -0.250 32.189 32.500 -0.101 0.000 0.767 258 K HN 0.442 nan 8.250 nan 0.000 0.475 259 D N 1.222 121.574 120.400 -0.080 0.000 2.461 259 D HA 0.128 4.764 4.640 -0.007 0.000 0.240 259 D C 0.282 176.666 176.300 0.140 0.000 1.094 259 D CA -0.143 53.871 54.000 0.023 0.000 0.868 259 D CB 0.880 41.699 40.800 0.032 0.000 1.062 259 D HN -0.155 nan 8.370 nan 0.000 0.530 260 K N 1.510 121.995 120.400 0.141 0.000 2.442 260 K HA -0.175 4.140 4.320 -0.007 0.000 0.200 260 K C 1.318 178.015 176.600 0.163 0.000 1.045 260 K CA 0.850 57.264 56.287 0.213 0.000 0.937 260 K CB 0.416 32.988 32.500 0.120 0.000 0.757 260 K HN 0.476 nan 8.250 nan 0.000 0.474 261 E N 0.717 120.989 120.200 0.120 0.000 2.318 261 E HA -0.041 4.304 4.350 -0.007 0.000 0.193 261 E C 0.659 177.303 176.600 0.073 0.000 0.998 261 E CA 0.362 56.803 56.400 0.068 0.000 0.859 261 E CB 0.377 30.102 29.700 0.041 0.000 0.812 261 E HN 0.128 nan 8.360 nan 0.000 0.492 262 K N 0.616 121.104 120.400 0.146 0.000 2.546 262 K HA 0.169 4.485 4.320 -0.007 0.000 0.198 262 K C -0.043 176.637 176.600 0.132 0.000 1.028 262 K CA -0.214 56.158 56.287 0.141 0.000 1.150 262 K CB 0.657 33.257 32.500 0.167 0.000 0.876 262 K HN -0.007 nan 8.250 nan 0.000 0.508 263 A N 1.166 123.985 122.820 -0.000 0.000 2.454 263 A HA 0.115 4.430 4.320 -0.007 0.000 0.260 263 A C 1.130 178.597 177.584 -0.195 0.000 1.106 263 A CA -0.211 51.639 52.037 -0.312 0.000 0.780 263 A CB 0.118 18.880 19.000 -0.396 0.000 1.044 263 A HN 0.297 nan 8.150 nan 0.000 0.498 264 L N 1.350 122.466 121.223 -0.177 0.000 2.072 264 L HA -0.024 4.312 4.340 -0.007 0.000 0.205 264 L C -0.054 176.586 176.870 -0.383 0.000 1.079 264 L CA 1.128 55.851 54.840 -0.196 0.000 0.752 264 L CB -0.416 41.629 42.059 -0.023 0.000 0.906 264 L HN 0.742 nan 8.230 nan 0.000 0.436 265 Y N -1.920 118.293 120.300 -0.144 0.000 2.588 265 Y HA 0.416 4.962 4.550 -0.007 0.000 0.343 265 Y C -0.318 175.473 175.900 -0.181 0.000 1.065 265 Y CA -1.017 57.005 58.100 -0.130 0.000 1.038 265 Y CB 2.059 40.455 38.460 -0.107 0.000 1.297 265 Y HN -0.375 nan 8.280 nan 0.000 0.467 266 T N 3.550 118.108 114.554 0.008 0.000 2.881 266 T HA 0.628 4.973 4.350 -0.007 0.000 0.291 266 T C -0.860 173.773 174.700 -0.110 0.000 0.990 266 T CA -0.486 61.568 62.100 -0.077 0.000 0.976 266 T CB 0.544 69.363 68.868 -0.081 0.000 0.970 266 T HN 0.353 nan 8.240 nan 0.000 0.438 267 I N 3.156 123.628 120.570 -0.163 0.000 2.441 267 I HA 0.671 4.837 4.170 -0.007 0.000 0.295 267 I C 0.065 176.002 176.117 -0.301 0.000 0.994 267 I CA -0.652 60.503 61.300 -0.242 0.000 1.144 267 I CB 1.909 39.690 38.000 -0.365 0.000 1.314 267 I HN 0.705 nan 8.210 nan 0.000 0.445 268 S N 3.217 118.696 115.700 -0.369 0.000 2.537 268 S HA 0.979 5.444 4.470 -0.007 0.000 0.270 268 S C -0.499 173.809 174.600 -0.488 0.000 1.142 268 S CA -0.291 57.573 58.200 -0.559 0.000 0.870 268 S CB 2.348 65.360 63.200 -0.314 0.000 1.112 268 S HN 1.199 nan 8.310 nan 0.000 0.466 269 G N 1.042 109.476 108.800 -0.610 0.000 2.403 269 G HA2 0.385 4.341 3.960 -0.007 0.000 0.223 269 G HA3 0.385 4.341 3.960 -0.007 0.000 0.223 269 G C -2.339 172.467 174.900 -0.158 0.000 1.287 269 G CA -0.634 44.303 45.100 -0.271 0.000 0.982 269 G HN 0.964 nan 8.290 nan 0.000 0.471 270 Q N 0.975 120.813 119.800 0.063 0.000 2.333 270 Q HA 0.318 4.654 4.340 -0.007 0.000 0.267 270 Q C 0.924 177.124 176.000 0.333 0.000 1.012 270 Q CA -1.216 54.656 55.803 0.115 0.000 0.824 270 Q CB 1.470 30.143 28.738 -0.107 0.000 1.290 270 Q HN 1.066 nan 8.270 nan 0.000 0.449 271 W N 1.941 123.513 121.300 0.453 0.000 2.525 271 W HA -0.051 4.605 4.660 -0.007 0.000 0.259 271 W C 0.280 176.885 176.519 0.143 0.000 1.253 271 W CA 0.881 58.369 57.345 0.238 0.000 1.262 271 W CB -0.526 28.952 29.460 0.029 0.000 1.122 271 W HN 0.554 nan 8.180 nan 0.000 0.607 272 S N -0.589 114.994 115.700 -0.195 0.000 2.557 272 S HA 0.496 4.961 4.470 -0.007 0.000 0.223 272 S C 0.820 175.356 174.600 -0.106 0.000 0.969 272 S CA 0.165 58.256 58.200 -0.182 0.000 0.927 272 S CB 0.291 63.158 63.200 -0.555 0.000 0.806 272 S HN 0.245 nan 8.310 nan 0.000 0.489 273 G N 1.547 110.318 108.800 -0.048 0.000 3.354 273 G HA2 0.571 4.526 3.960 -0.007 0.000 0.174 273 G HA3 0.571 4.526 3.960 -0.007 0.000 0.174 273 G C -0.860 174.027 174.900 -0.023 0.000 1.140 273 G CA 0.037 45.101 45.100 -0.059 0.000 0.897 273 G HN 0.602 nan 8.290 nan 0.000 0.685 274 S N -0.481 115.215 115.700 -0.007 0.000 2.578 274 S HA 0.792 5.258 4.470 -0.007 0.000 0.301 274 S C -0.372 174.289 174.600 0.102 0.000 1.091 274 S CA 0.153 58.367 58.200 0.024 0.000 1.032 274 S CB 1.742 64.928 63.200 -0.022 0.000 1.064 274 S HN 1.540 nan 8.310 nan 0.000 0.508 275 S N 0.358 116.170 115.700 0.188 0.000 2.588 275 S HA 0.763 5.229 4.470 -0.007 0.000 0.275 275 S C -1.195 173.527 174.600 0.203 0.000 1.130 275 S CA -1.182 57.128 58.200 0.184 0.000 0.855 275 S CB 1.334 64.745 63.200 0.352 0.000 1.116 275 S HN 1.044 nan 8.310 nan 0.000 0.472 276 K N 0.638 121.092 120.400 0.090 0.000 2.267 276 K HA 0.732 5.048 4.320 -0.007 0.000 0.246 276 K C -1.278 175.340 176.600 0.029 0.000 0.954 276 K CA -1.018 55.323 56.287 0.090 0.000 0.824 276 K CB 1.633 34.152 32.500 0.031 0.000 1.167 276 K HN 0.553 nan 8.250 nan 0.000 0.431 277 I N 3.161 123.766 120.570 0.058 0.000 2.474 277 I HA 0.429 4.595 4.170 -0.007 0.000 0.294 277 I C -1.302 174.843 176.117 0.047 0.000 1.005 277 I CA -1.402 59.893 61.300 -0.008 0.000 1.113 277 I CB 1.425 39.419 38.000 -0.009 0.000 1.289 277 I HN 0.762 nan 8.210 nan 0.000 0.436 278 I N 7.218 127.808 120.570 0.034 0.000 2.410 278 I HA 0.290 4.455 4.170 -0.007 0.000 0.286 278 I C -0.080 176.058 176.117 0.036 0.000 1.009 278 I CA -0.733 60.585 61.300 0.030 0.000 1.111 278 I CB 1.868 39.859 38.000 -0.014 0.000 1.262 278 I HN 0.478 nan 8.210 nan 0.000 0.443 279 K N 5.124 125.534 120.400 0.017 0.000 2.237 279 K HA 0.556 4.872 4.320 -0.007 0.000 0.270 279 K C 0.923 177.404 176.600 -0.199 0.000 1.015 279 K CA 0.631 56.810 56.287 -0.180 0.000 0.949 279 K CB 1.034 33.428 32.500 -0.177 0.000 0.976 279 K HN 0.748 nan 8.250 nan 0.000 0.472 280 A N 3.105 125.745 122.820 -0.300 0.000 5.393 280 A HA -0.335 3.980 4.320 -0.007 0.000 0.342 280 A C 0.641 178.158 177.584 -0.113 0.000 1.698 280 A CA 1.892 53.816 52.037 -0.187 0.000 0.727 280 A CB -1.412 17.497 19.000 -0.152 0.000 1.446 280 A HN 1.004 nan 8.150 nan 0.000 0.408 281 N N 0.168 118.821 118.700 -0.079 0.000 2.220 281 N HA 0.067 4.803 4.740 -0.007 0.000 0.195 281 N C -0.266 175.220 175.510 -0.041 0.000 1.123 281 N CA 0.562 53.580 53.050 -0.052 0.000 0.874 281 N CB 0.224 38.687 38.487 -0.039 0.000 0.995 281 N HN 0.629 nan 8.380 nan 0.000 0.498 282 K N 2.036 122.410 120.400 -0.044 0.000 2.256 282 K HA 0.012 4.327 4.320 -0.007 0.000 0.213 282 K C 0.977 177.565 176.600 -0.020 0.000 1.182 282 K CA 0.211 56.481 56.287 -0.028 0.000 1.224 282 K CB -0.009 32.476 32.500 -0.026 0.000 1.197 282 K HN 0.125 nan 8.250 nan 0.000 0.223 283 K N 1.132 121.520 120.400 -0.020 0.000 2.113 283 K HA -0.189 4.127 4.320 -0.007 0.000 0.208 283 K C 1.325 177.920 176.600 -0.008 0.000 1.047 283 K CA 1.171 57.449 56.287 -0.016 0.000 0.928 283 K CB 0.081 32.570 32.500 -0.018 0.000 0.716 283 K HN 0.325 nan 8.250 nan 0.000 0.446 284 E N 1.125 121.321 120.200 -0.007 0.000 2.267 284 E HA -0.159 4.187 4.350 -0.007 0.000 0.197 284 E C 0.301 176.903 176.600 0.004 0.000 0.998 284 E CA 1.087 57.486 56.400 -0.002 0.000 0.830 284 E CB -0.080 29.619 29.700 -0.003 0.000 0.751 284 E HN 0.454 nan 8.360 nan 0.000 0.491 285 E N 1.192 121.396 120.200 0.007 0.000 2.947 285 E HA 0.112 4.458 4.350 -0.007 0.000 0.229 285 E C -0.433 176.185 176.600 0.030 0.000 1.158 285 E CA -0.205 56.206 56.400 0.018 0.000 1.441 285 E CB 0.432 30.145 29.700 0.020 0.000 1.414 285 E HN 0.022 nan 8.360 nan 0.000 0.432 286 S N 0.886 116.601 115.700 0.025 0.000 2.545 286 S HA 0.416 4.882 4.470 -0.007 0.000 0.275 286 S C 0.203 174.833 174.600 0.050 0.000 1.299 286 S CA -0.713 57.507 58.200 0.034 0.000 1.048 286 S CB 1.559 64.769 63.200 0.017 0.000 0.938 286 S HN 0.206 nan 8.310 nan 0.000 0.496 287 R N 0.720 121.267 120.500 0.077 0.000 2.832 287 R HA 0.536 4.872 4.340 -0.007 0.000 0.271 287 R C -0.877 175.495 176.300 0.121 0.000 0.996 287 R CA -1.105 55.051 56.100 0.093 0.000 0.977 287 R CB 0.911 31.278 30.300 0.113 0.000 1.168 287 R HN 0.634 nan 8.270 nan 0.000 0.482 288 L N 2.214 123.502 121.223 0.110 0.000 2.418 288 L HA 0.080 4.415 4.340 -0.007 0.000 0.274 288 L C 0.228 177.227 176.870 0.215 0.000 1.135 288 L CA 0.489 55.405 54.840 0.126 0.000 0.870 288 L CB 0.207 42.306 42.059 0.067 0.000 1.154 288 L HN 0.661 nan 8.230 nan 0.000 0.462 289 F N 5.958 125.965 119.950 0.095 0.000 2.188 289 F HA 0.191 4.714 4.527 -0.007 0.000 0.289 289 F C -0.272 175.662 175.800 0.223 0.000 1.082 289 F CA 0.550 58.635 58.000 0.141 0.000 1.282 289 F CB 0.090 39.187 39.000 0.162 0.000 1.060 289 F HN 0.505 nan 8.300 nan 0.000 0.493 290 Y N 0.369 120.668 120.300 -0.002 0.000 2.519 290 Y HA 0.371 4.917 4.550 -0.007 0.000 0.336 290 Y C -1.914 173.978 175.900 -0.013 0.000 1.089 290 Y CA -1.938 56.075 58.100 -0.145 0.000 1.025 290 Y CB 1.029 39.331 38.460 -0.262 0.000 1.318 290 Y HN -0.026 nan 8.280 nan 0.000 0.452 291 D N 4.177 124.135 120.400 -0.736 0.000 2.454 291 D HA 0.460 5.096 4.640 -0.007 0.000 0.247 291 D C 0.416 176.177 176.300 -0.897 0.000 1.129 291 D CA 0.258 53.913 54.000 -0.576 0.000 0.877 291 D CB 1.563 42.185 40.800 -0.298 0.000 1.082 291 D HN 0.777 nan 8.370 nan 0.000 0.537 292 A N 3.085 125.447 122.820 -0.762 0.000 2.131 292 A HA 0.023 4.339 4.320 -0.007 0.000 0.220 292 A C 1.850 179.299 177.584 -0.224 0.000 1.158 292 A CA 1.681 53.450 52.037 -0.446 0.000 0.665 292 A CB -0.123 18.853 19.000 -0.039 0.000 0.795 292 A HN 0.555 nan 8.150 nan 0.000 0.460 293 A N -1.021 121.673 122.820 -0.209 0.000 2.147 293 A HA 0.115 4.431 4.320 -0.007 0.000 0.211 293 A C 2.106 179.625 177.584 -0.107 0.000 1.160 293 A CA 0.301 52.267 52.037 -0.119 0.000 0.781 293 A CB -0.179 18.763 19.000 -0.097 0.000 0.842 293 A HN 0.359 nan 8.150 nan 0.000 0.475 294 R N 0.514 120.921 120.500 -0.156 0.000 2.107 294 R HA 0.027 4.363 4.340 -0.007 0.000 0.223 294 R C 0.473 176.737 176.300 -0.061 0.000 1.138 294 R CA 0.921 56.955 56.100 -0.110 0.000 0.900 294 R CB -1.080 29.137 30.300 -0.138 0.000 0.814 294 R HN 0.456 nan 8.270 nan 0.000 0.437 295 I N 4.237 124.770 120.570 -0.061 0.000 2.371 295 I HA 0.122 4.288 4.170 -0.007 0.000 0.290 295 I C -1.714 174.462 176.117 0.098 0.000 1.028 295 I CA -1.899 59.411 61.300 0.017 0.000 1.345 295 I CB 1.174 39.193 38.000 0.031 0.000 1.407 295 I HN 0.128 nan 8.210 nan 0.000 0.501 296 P HA 0.163 nan 4.420 nan 0.000 0.272 296 P C -0.641 176.732 177.300 0.121 0.000 1.230 296 P CA -0.450 62.701 63.100 0.085 0.000 0.788 296 P CB 0.854 32.566 31.700 0.020 0.000 0.949 297 A N 2.085 124.919 122.820 0.024 0.000 2.425 297 A HA 0.162 4.478 4.320 -0.007 0.000 0.249 297 A C 0.221 177.687 177.584 -0.196 0.000 1.084 297 A CA -0.299 51.643 52.037 -0.158 0.000 0.781 297 A CB -0.244 18.662 19.000 -0.157 0.000 1.019 297 A HN 0.564 nan 8.150 nan 0.000 0.490 298 E N 1.354 121.492 120.200 -0.104 0.000 2.081 298 E HA 0.247 4.592 4.350 -0.007 0.000 0.276 298 E C -0.926 175.816 176.600 0.238 0.000 0.950 298 E CA -0.196 56.219 56.400 0.025 0.000 0.776 298 E CB 0.631 30.432 29.700 0.169 0.000 1.094 298 E HN 0.817 nan 8.360 nan 0.000 0.402 299 H N 1.839 121.018 119.070 0.181 0.000 2.732 299 H HA 0.119 4.671 4.556 -0.007 0.000 0.351 299 H C 0.486 175.792 175.328 -0.036 0.000 1.090 299 H CA -0.766 55.353 56.048 0.118 0.000 1.431 299 H CB 0.753 30.541 29.762 0.043 0.000 1.447 299 H HN 0.418 nan 8.280 nan 0.000 0.582 300 L N 1.388 122.465 121.223 -0.244 0.000 2.452 300 L HA 0.169 4.505 4.340 -0.007 0.000 0.267 300 L C 0.316 176.930 176.870 -0.427 0.000 1.188 300 L CA -0.613 53.672 54.840 -0.925 0.000 0.821 300 L CB 0.675 41.770 42.059 -1.606 0.000 1.102 300 L HN 0.605 nan 8.230 nan 0.000 0.470 301 N N 2.440 120.900 118.700 -0.400 0.000 2.430 301 N HA 0.261 4.997 4.740 -0.007 0.000 0.265 301 N C -1.266 174.102 175.510 -0.237 0.000 1.100 301 N CA -0.251 52.673 53.050 -0.210 0.000 0.961 301 N CB 1.345 39.753 38.487 -0.132 0.000 1.075 301 N HN 0.542 nan 8.380 nan 0.000 0.478 302 V N 4.176 123.996 119.914 -0.157 0.000 2.555 302 V HA 0.264 4.380 4.120 -0.007 0.000 0.302 302 V C 0.273 176.323 176.094 -0.073 0.000 1.038 302 V CA -1.033 61.174 62.300 -0.154 0.000 0.887 302 V CB 1.779 33.544 31.823 -0.096 0.000 0.991 302 V HN 0.621 nan 8.190 nan 0.000 0.434 303 K N 5.012 125.375 120.400 -0.061 0.000 2.319 303 K HA 0.366 4.682 4.320 -0.007 0.000 0.265 303 K C -2.497 174.101 176.600 -0.003 0.000 1.000 303 K CA -1.239 55.035 56.287 -0.022 0.000 0.943 303 K CB 0.228 32.724 32.500 -0.007 0.000 0.950 303 K HN 0.375 nan 8.250 nan 0.000 0.485 304 P HA -0.083 nan 4.420 nan 0.000 0.266 304 P C 0.788 178.083 177.300 -0.009 0.000 1.193 304 P CA 0.056 63.154 63.100 -0.004 0.000 0.770 304 P CB 0.546 32.241 31.700 -0.008 0.000 0.836 305 L N 1.611 122.816 121.223 -0.029 0.000 2.089 305 L HA -0.270 4.066 4.340 -0.007 0.000 0.213 305 L C 2.319 179.150 176.870 -0.065 0.000 1.079 305 L CA 1.905 56.709 54.840 -0.060 0.000 0.758 305 L CB -0.820 41.137 42.059 -0.170 0.000 0.891 305 L HN 0.357 nan 8.230 nan 0.000 0.433 306 E N 0.050 120.211 120.200 -0.065 0.000 2.160 306 E HA -0.209 4.136 4.350 -0.007 0.000 0.195 306 E C 1.644 178.229 176.600 -0.026 0.000 0.991 306 E CA 1.117 57.485 56.400 -0.054 0.000 0.810 306 E CB -0.161 29.512 29.700 -0.044 0.000 0.742 306 E HN 0.510 nan 8.360 nan 0.000 0.466 307 E N 0.193 120.388 120.200 -0.008 0.000 2.465 307 E HA 0.061 4.407 4.350 -0.007 0.000 0.191 307 E C -0.139 176.483 176.600 0.038 0.000 1.053 307 E CA -0.116 56.291 56.400 0.012 0.000 0.869 307 E CB 0.262 29.972 29.700 0.015 0.000 0.977 307 E HN 0.298 nan 8.360 nan 0.000 0.483 308 Q N 0.667 120.490 119.800 0.038 0.000 2.235 308 Q HA 0.121 4.456 4.340 -0.007 0.000 0.250 308 Q C -0.221 175.843 176.000 0.107 0.000 0.909 308 Q CA -0.487 55.368 55.803 0.086 0.000 0.910 308 Q CB 1.195 29.985 28.738 0.087 0.000 1.223 308 Q HN 0.231 nan 8.270 nan 0.000 0.432 309 H N 4.274 123.387 119.070 0.072 0.000 2.790 309 H HA 0.034 4.586 4.556 -0.007 0.000 0.358 309 H C -1.672 173.695 175.328 0.065 0.000 1.103 309 H CA -1.554 54.536 56.048 0.070 0.000 1.426 309 H CB 1.172 30.996 29.762 0.104 0.000 1.424 309 H HN 0.478 nan 8.280 nan 0.000 0.599 310 P HA -0.102 nan 4.420 nan 0.000 0.228 310 P C 1.435 178.851 177.300 0.194 0.000 1.151 310 P CA 0.806 63.901 63.100 -0.009 0.000 0.770 310 P CB 0.298 31.896 31.700 -0.170 0.000 0.786 311 L N -0.743 120.778 121.223 0.497 0.000 2.509 311 L HA 0.082 4.418 4.340 -0.007 0.000 0.222 311 L C 1.169 178.236 176.870 0.330 0.000 1.123 311 L CA 0.237 55.304 54.840 0.378 0.000 0.856 311 L CB -0.395 41.813 42.059 0.248 0.000 0.985 311 L HN -0.040 nan 8.230 nan 0.000 0.456 312 E N -0.123 120.264 120.200 0.312 0.000 2.344 312 E HA -0.040 4.305 4.350 -0.007 0.000 0.270 312 E C 0.893 177.684 176.600 0.318 0.000 1.021 312 E CA -0.090 56.479 56.400 0.282 0.000 0.887 312 E CB 1.466 31.314 29.700 0.247 0.000 0.997 312 E HN -0.009 nan 8.360 nan 0.000 0.429 313 S N 3.640 119.552 115.700 0.353 0.000 2.380 313 S HA -0.286 4.180 4.470 -0.007 0.000 0.229 313 S C 1.712 176.579 174.600 0.445 0.000 1.050 313 S CA 1.755 60.206 58.200 0.418 0.000 1.100 313 S CB 0.035 63.418 63.200 0.305 0.000 0.984 313 S HN 0.496 nan 8.310 nan 0.000 0.434 314 R N 0.545 121.259 120.500 0.357 0.000 2.091 314 R HA -0.073 4.262 4.340 -0.007 0.000 0.238 314 R C 2.637 179.117 176.300 0.301 0.000 1.136 314 R CA 1.688 57.974 56.100 0.310 0.000 0.959 314 R CB -0.280 30.174 30.300 0.257 0.000 0.856 314 R HN 0.453 nan 8.270 nan 0.000 0.437 315 K N 0.501 121.038 120.400 0.228 0.000 2.062 315 K HA -0.044 4.272 4.320 -0.007 0.000 0.205 315 K C 2.041 178.740 176.600 0.165 0.000 1.051 315 K CA 1.175 57.554 56.287 0.152 0.000 0.941 315 K CB -0.032 32.519 32.500 0.084 0.000 0.719 315 K HN 0.142 nan 8.250 nan 0.000 0.440 316 A N 0.088 123.012 122.820 0.173 0.000 1.972 316 A HA -0.135 4.181 4.320 -0.007 0.000 0.219 316 A C 1.380 178.921 177.584 -0.070 0.000 1.169 316 A CA 1.113 53.162 52.037 0.019 0.000 0.635 316 A CB -0.730 18.335 19.000 0.109 0.000 0.810 316 A HN 0.576 nan 8.150 nan 0.000 0.446 317 W N -2.748 118.662 121.300 0.183 0.000 3.278 317 W HA 0.217 4.872 4.660 -0.007 0.000 0.308 317 W C 1.535 178.120 176.519 0.110 0.000 1.253 317 W CA -0.243 57.179 57.345 0.129 0.000 1.759 317 W CB -0.181 29.348 29.460 0.116 0.000 1.093 317 W HN 0.472 nan 8.180 nan 0.000 0.648 318 Y N 2.085 122.503 120.300 0.197 0.000 2.040 318 Y HA -0.393 4.152 4.550 -0.007 0.000 0.275 318 Y C 2.041 177.997 175.900 0.094 0.000 1.171 318 Y CA 2.410 60.584 58.100 0.125 0.000 1.123 318 Y CB -0.537 37.969 38.460 0.077 0.000 0.963 318 Y HN -0.148 nan 8.280 nan 0.000 0.493 319 D N -0.788 119.670 120.400 0.096 0.000 2.078 319 D HA -0.188 4.448 4.640 -0.007 0.000 0.193 319 D C 2.480 178.766 176.300 -0.022 0.000 0.990 319 D CA 1.878 55.873 54.000 -0.008 0.000 0.827 319 D CB -0.773 40.045 40.800 0.031 0.000 0.975 319 D HN 0.284 nan 8.370 nan 0.000 0.451 320 V N 1.512 121.462 119.914 0.059 0.000 2.324 320 V HA -0.290 3.826 4.120 -0.007 0.000 0.250 320 V C 2.505 178.648 176.094 0.082 0.000 1.060 320 V CA 2.002 64.368 62.300 0.110 0.000 1.042 320 V CB -0.857 31.142 31.823 0.293 0.000 0.650 320 V HN 0.213 nan 8.190 nan 0.000 0.450 321 A N 0.300 123.169 122.820 0.082 0.000 1.898 321 A HA -0.064 4.252 4.320 -0.007 0.000 0.216 321 A C 2.430 179.960 177.584 -0.091 0.000 1.181 321 A CA 1.847 53.882 52.037 -0.003 0.000 0.620 321 A CB -1.174 17.829 19.000 0.004 0.000 0.819 321 A HN 0.536 nan 8.150 nan 0.000 0.442 322 G N -0.458 108.231 108.800 -0.185 0.000 2.418 322 G HA2 -0.004 3.952 3.960 -0.007 0.000 0.217 322 G HA3 -0.004 3.952 3.960 -0.007 0.000 0.217 322 G C 1.727 176.568 174.900 -0.097 0.000 1.158 322 G CA 1.432 46.413 45.100 -0.199 0.000 0.771 322 G HN 0.783 nan 8.290 nan 0.000 0.545 323 A N 0.919 123.699 122.820 -0.067 0.000 1.898 323 A HA 0.049 4.365 4.320 -0.007 0.000 0.216 323 A C 2.345 179.913 177.584 -0.027 0.000 1.181 323 A CA 1.286 53.300 52.037 -0.037 0.000 0.620 323 A CB -0.263 18.719 19.000 -0.030 0.000 0.819 323 A HN 0.275 nan 8.150 nan 0.000 0.442 324 I N 0.126 120.681 120.570 -0.026 0.000 2.163 324 I HA -0.248 3.918 4.170 -0.007 0.000 0.243 324 I C 2.278 178.382 176.117 -0.021 0.000 1.085 324 I CA 1.753 63.040 61.300 -0.021 0.000 1.347 324 I CB -1.294 36.690 38.000 -0.027 0.000 1.044 324 I HN 0.375 nan 8.210 nan 0.000 0.408 325 K N 0.189 120.570 120.400 -0.032 0.000 2.032 325 K HA -0.184 4.132 4.320 -0.007 0.000 0.209 325 K C 2.038 178.629 176.600 -0.015 0.000 1.048 325 K CA 1.110 57.381 56.287 -0.026 0.000 0.927 325 K CB -0.279 32.198 32.500 -0.038 0.000 0.712 325 K HN 0.088 nan 8.250 nan 0.000 0.441 326 L N -0.047 121.166 121.223 -0.017 0.000 2.191 326 L HA -0.077 4.259 4.340 -0.007 0.000 0.212 326 L C 1.498 178.374 176.870 0.009 0.000 1.103 326 L CA 2.029 56.866 54.840 -0.005 0.000 0.769 326 L CB -0.924 41.130 42.059 -0.008 0.000 0.908 326 L HN 0.589 nan 8.230 nan 0.000 0.438 327 G N -1.306 107.502 108.800 0.012 0.000 2.148 327 G HA2 -0.292 3.663 3.960 -0.007 0.000 0.254 327 G HA3 -0.292 3.663 3.960 -0.007 0.000 0.254 327 G C 0.370 175.304 174.900 0.057 0.000 0.981 327 G CA 0.396 45.515 45.100 0.032 0.000 0.670 327 G HN 0.396 nan 8.290 nan 0.000 0.528 328 D N -0.174 120.253 120.400 0.046 0.000 2.359 328 D HA 0.274 4.910 4.640 -0.007 0.000 0.250 328 D C 1.307 177.667 176.300 0.099 0.000 1.264 328 D CA -0.577 53.466 54.000 0.072 0.000 0.911 328 D CB -0.135 40.689 40.800 0.041 0.000 1.056 328 D HN 0.121 nan 8.370 nan 0.000 0.499 329 F N 5.022 124.974 119.950 0.004 0.000 2.087 329 F HA -0.306 4.217 4.527 -0.007 0.000 0.299 329 F C 1.718 177.523 175.800 0.007 0.000 1.100 329 F CA 1.582 59.586 58.000 0.006 0.000 1.226 329 F CB 0.090 39.093 39.000 0.005 0.000 0.983 329 F HN 0.356 nan 8.300 nan 0.000 0.479 330 N N 0.512 119.353 118.700 0.236 0.000 2.188 330 N HA -0.142 4.594 4.740 -0.007 0.000 0.184 330 N C 2.131 177.641 175.510 -0.000 0.000 1.018 330 N CA 1.153 54.274 53.050 0.119 0.000 0.858 330 N CB -0.551 38.021 38.487 0.142 0.000 0.989 330 N HN 0.378 nan 8.380 nan 0.000 0.426 331 L N 0.726 121.950 121.223 0.003 0.000 2.093 331 L HA -0.040 4.296 4.340 -0.007 0.000 0.208 331 L C 2.015 178.854 176.870 -0.053 0.000 1.085 331 L CA 0.741 55.570 54.840 -0.018 0.000 0.755 331 L CB -0.177 41.877 42.059 -0.007 0.000 0.904 331 L HN 0.111 nan 8.230 nan 0.000 0.435 332 I N -0.378 120.138 120.570 -0.089 0.000 2.142 332 I HA -0.295 3.871 4.170 -0.007 0.000 0.240 332 I C 2.761 178.792 176.117 -0.145 0.000 1.078 332 I CA 1.300 62.531 61.300 -0.115 0.000 1.343 332 I CB -0.457 37.444 38.000 -0.164 0.000 1.046 332 I HN 0.208 nan 8.210 nan 0.000 0.405 333 A N 0.585 123.259 122.820 -0.243 0.000 1.940 333 A HA -0.273 4.043 4.320 -0.007 0.000 0.219 333 A C 2.387 179.908 177.584 -0.104 0.000 1.176 333 A CA 2.044 53.957 52.037 -0.206 0.000 0.631 333 A CB -0.545 18.292 19.000 -0.271 0.000 0.814 333 A HN 0.390 nan 8.150 nan 0.000 0.446 334 K N -0.419 119.934 120.400 -0.078 0.000 2.025 334 K HA -0.141 4.175 4.320 -0.007 0.000 0.207 334 K C 2.167 178.734 176.600 -0.055 0.000 1.049 334 K CA 1.968 58.225 56.287 -0.050 0.000 0.933 334 K CB -0.367 32.115 32.500 -0.030 0.000 0.714 334 K HN 0.600 nan 8.250 nan 0.000 0.438 335 T N -0.951 113.572 114.554 -0.052 0.000 2.867 335 T HA -0.067 4.279 4.350 -0.007 0.000 0.268 335 T C 1.724 176.382 174.700 -0.069 0.000 1.057 335 T CA 1.033 63.103 62.100 -0.051 0.000 1.136 335 T CB -0.104 68.748 68.868 -0.027 0.000 0.874 335 T HN 0.226 nan 8.240 nan 0.000 0.466 336 K N 0.697 121.063 120.400 -0.056 0.000 2.057 336 K HA -0.035 4.281 4.320 -0.007 0.000 0.206 336 K C 2.589 179.131 176.600 -0.097 0.000 1.050 336 K CA 1.658 57.910 56.287 -0.058 0.000 0.935 336 K CB -0.401 32.087 32.500 -0.019 0.000 0.715 336 K HN 0.343 nan 8.250 nan 0.000 0.439 337 T N 1.314 115.819 114.554 -0.081 0.000 2.867 337 T HA -0.097 4.249 4.350 -0.007 0.000 0.268 337 T C 1.499 176.136 174.700 -0.106 0.000 1.057 337 T CA 1.164 63.215 62.100 -0.081 0.000 1.136 337 T CB -0.066 68.768 68.868 -0.058 0.000 0.874 337 T HN 0.317 nan 8.240 nan 0.000 0.466 338 E N 0.730 120.865 120.200 -0.108 0.000 2.106 338 E HA -0.010 4.336 4.350 -0.007 0.000 0.192 338 E C 2.166 178.655 176.600 -0.184 0.000 0.984 338 E CA 0.602 56.929 56.400 -0.122 0.000 0.806 338 E CB -0.209 29.434 29.700 -0.096 0.000 0.750 338 E HN 0.371 nan 8.360 nan 0.000 0.458 339 L N 1.250 122.331 121.223 -0.236 0.000 2.056 339 L HA -0.180 4.156 4.340 -0.007 0.000 0.207 339 L C 2.008 178.638 176.870 -0.401 0.000 1.078 339 L CA 1.487 56.097 54.840 -0.383 0.000 0.749 339 L CB 0.012 41.765 42.059 -0.510 0.000 0.901 339 L HN 0.042 nan 8.230 nan 0.000 0.433 340 E N -0.241 119.787 120.200 -0.287 0.000 2.153 340 E HA -0.255 4.091 4.350 -0.007 0.000 0.194 340 E C 2.003 178.476 176.600 -0.212 0.000 0.988 340 E CA 1.604 57.862 56.400 -0.237 0.000 0.811 340 E CB 0.046 29.662 29.700 -0.139 0.000 0.746 340 E HN 0.611 nan 8.360 nan 0.000 0.466 341 E N -0.313 119.776 120.200 -0.185 0.000 2.051 341 E HA -0.079 4.267 4.350 -0.007 0.000 0.189 341 E C 2.110 178.598 176.600 -0.187 0.000 0.979 341 E CA 1.248 57.555 56.400 -0.156 0.000 0.803 341 E CB 0.101 29.730 29.700 -0.118 0.000 0.761 341 E HN 0.092 nan 8.360 nan 0.000 0.451 342 T N 0.972 115.396 114.554 -0.217 0.000 2.635 342 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 342 T C 1.854 176.385 174.700 -0.281 0.000 1.040 342 T CA 1.440 63.402 62.100 -0.230 0.000 1.156 342 T CB -0.232 68.488 68.868 -0.247 0.000 0.863 342 T HN -0.005 nan 8.240 nan 0.000 0.430 343 Q N 0.671 120.242 119.800 -0.382 0.000 2.124 343 Q HA 0.018 4.353 4.340 -0.007 0.000 0.202 343 Q C 2.272 178.049 176.000 -0.371 0.000 0.977 343 Q CA 1.395 56.928 55.803 -0.450 0.000 0.850 343 Q CB -0.312 28.037 28.738 -0.648 0.000 0.901 343 Q HN 0.425 nan 8.270 nan 0.000 0.429 344 R N -0.110 120.219 120.500 -0.285 0.000 2.075 344 R HA -0.140 4.196 4.340 -0.007 0.000 0.232 344 R C 1.570 177.745 176.300 -0.209 0.000 1.126 344 R CA 1.551 57.517 56.100 -0.223 0.000 0.963 344 R CB 0.101 30.311 30.300 -0.148 0.000 0.858 344 R HN 0.211 nan 8.270 nan 0.000 0.435 345 E N 0.155 120.242 120.200 -0.188 0.000 2.158 345 E HA -0.111 4.235 4.350 -0.007 0.000 0.191 345 E C 1.762 178.254 176.600 -0.180 0.000 0.982 345 E CA 0.396 56.704 56.400 -0.153 0.000 0.823 345 E CB 0.050 29.674 29.700 -0.126 0.000 0.766 345 E HN 0.144 nan 8.360 nan 0.000 0.468 346 L N 0.961 122.046 121.223 -0.231 0.000 2.017 346 L HA -0.159 4.177 4.340 -0.007 0.000 0.208 346 L C 2.050 178.726 176.870 -0.324 0.000 1.073 346 L CA 1.808 56.509 54.840 -0.232 0.000 0.745 346 L CB -0.705 41.210 42.059 -0.240 0.000 0.894 346 L HN 0.114 nan 8.230 nan 0.000 0.432 347 R N -0.547 119.632 120.500 -0.535 0.000 2.091 347 R HA -0.204 4.132 4.340 -0.007 0.000 0.238 347 R C 2.114 178.197 176.300 -0.361 0.000 1.136 347 R CA 1.275 56.848 56.100 -0.877 0.000 0.959 347 R CB -0.196 29.426 30.300 -1.130 0.000 0.856 347 R HN 0.173 nan 8.270 nan 0.000 0.437 348 K N 0.868 121.152 120.400 -0.194 0.000 2.097 348 K HA -0.101 4.214 4.320 -0.007 0.000 0.205 348 K C 1.812 178.391 176.600 -0.035 0.000 1.050 348 K CA 1.382 57.633 56.287 -0.061 0.000 0.938 348 K CB -0.030 32.438 32.500 -0.054 0.000 0.718 348 K HN 0.295 nan 8.250 nan 0.000 0.442 349 E N 0.353 120.513 120.200 -0.065 0.000 2.107 349 E HA -0.125 4.221 4.350 -0.007 0.000 0.191 349 E C 1.682 178.288 176.600 0.010 0.000 0.982 349 E CA 0.717 57.100 56.400 -0.028 0.000 0.809 349 E CB 0.053 29.729 29.700 -0.041 0.000 0.756 349 E HN 0.262 nan 8.360 nan 0.000 0.459 350 E N 1.088 121.290 120.200 0.003 0.000 2.107 350 E HA -0.159 4.187 4.350 -0.007 0.000 0.191 350 E C 1.887 178.577 176.600 0.150 0.000 0.982 350 E CA 0.815 57.266 56.400 0.086 0.000 0.809 350 E CB -0.023 29.737 29.700 0.100 0.000 0.756 350 E HN 0.409 nan 8.360 nan 0.000 0.459 351 E N 1.042 121.343 120.200 0.168 0.000 2.072 351 E HA -0.102 4.244 4.350 -0.007 0.000 0.191 351 E C 2.070 178.731 176.600 0.102 0.000 0.985 351 E CA 0.891 57.400 56.400 0.182 0.000 0.801 351 E CB -0.115 29.710 29.700 0.208 0.000 0.750 351 E HN 0.159 nan 8.360 nan 0.000 0.452 352 A N 1.670 124.531 122.820 0.069 0.000 2.019 352 A HA -0.181 4.135 4.320 -0.007 0.000 0.219 352 A C 1.840 179.452 177.584 0.046 0.000 1.164 352 A CA 1.228 53.293 52.037 0.046 0.000 0.644 352 A CB -0.204 18.813 19.000 0.029 0.000 0.805 352 A HN 0.042 nan 8.150 nan 0.000 0.449 353 K N -1.548 118.887 120.400 0.057 0.000 2.444 353 K HA 0.225 4.541 4.320 -0.007 0.000 0.193 353 K C 0.931 177.566 176.600 0.059 0.000 1.024 353 K CA 0.452 56.772 56.287 0.055 0.000 1.077 353 K CB 0.043 32.580 32.500 0.061 0.000 0.833 353 K HN 0.633 nan 8.250 nan 0.000 0.517 354 G N 2.080 110.921 108.800 0.068 0.000 2.137 354 G HA2 -0.244 3.711 3.960 -0.007 0.000 0.237 354 G HA3 -0.244 3.711 3.960 -0.007 0.000 0.237 354 G C -0.027 174.914 174.900 0.069 0.000 1.002 354 G CA -0.229 44.907 45.100 0.060 0.000 0.702 354 G HN 0.223 nan 8.290 nan 0.000 0.515 355 I N 1.181 121.811 120.570 0.101 0.000 2.359 355 I HA 0.331 4.497 4.170 -0.007 0.000 0.294 355 I C 0.474 176.665 176.117 0.123 0.000 0.987 355 I CA -0.617 60.748 61.300 0.108 0.000 1.225 355 I CB 1.859 39.934 38.000 0.126 0.000 1.366 355 I HN 0.042 nan 8.210 nan 0.000 0.466 356 S N 6.740 122.468 115.700 0.046 0.000 3.036 356 S HA 0.052 4.518 4.470 -0.007 0.000 0.301 356 S C 1.089 175.654 174.600 -0.059 0.000 1.205 356 S CA -0.748 57.418 58.200 -0.056 0.000 0.999 356 S CB -0.086 63.072 63.200 -0.069 0.000 1.337 356 S HN 0.760 nan 8.310 nan 0.000 0.515 357 W N 2.843 124.124 121.300 -0.032 0.000 2.402 357 W HA -0.123 4.533 4.660 -0.006 0.000 0.286 357 W C 1.302 177.779 176.519 -0.070 0.000 1.221 357 W CA 0.716 58.020 57.345 -0.067 0.000 1.257 357 W CB -0.704 28.737 29.460 -0.031 0.000 1.120 357 W HN 0.591 nan 8.180 nan 0.000 0.551 358 Q N 1.230 120.553 119.800 -0.794 0.000 2.224 358 Q HA -0.076 4.259 4.340 -0.007 0.000 0.203 358 Q C 0.854 176.692 176.000 -0.270 0.000 0.970 358 Q CA 1.346 56.716 55.803 -0.722 0.000 0.865 358 Q CB 0.051 28.146 28.738 -1.072 0.000 0.922 358 Q HN 0.229 nan 8.270 nan 0.000 0.445 359 R N -0.312 120.084 120.500 -0.174 0.000 2.701 359 R HA 0.223 4.559 4.340 -0.007 0.000 0.281 359 R C 0.460 176.772 176.300 0.019 0.000 1.367 359 R CA -0.204 55.911 56.100 0.026 0.000 1.510 359 R CB 0.552 30.911 30.300 0.098 0.000 1.306 359 R HN 0.072 nan 8.270 nan 0.000 0.682 360 R N 0.456 120.904 120.500 -0.087 0.000 2.070 360 R HA -0.101 4.235 4.340 -0.007 0.000 0.232 360 R C 0.388 176.634 176.300 -0.089 0.000 1.138 360 R CA 1.841 57.799 56.100 -0.237 0.000 0.936 360 R CB 0.231 30.124 30.300 -0.678 0.000 0.839 360 R HN 0.395 nan 8.270 nan 0.000 0.429 361 W N -1.395 120.037 121.300 0.220 0.000 2.714 361 W HA 0.308 4.963 4.660 -0.008 0.000 0.353 361 W C -0.764 175.589 176.519 -0.276 0.000 0.999 361 W CA -0.502 56.837 57.345 -0.010 0.000 1.629 361 W CB 0.171 29.625 29.460 -0.011 0.000 1.106 361 W HN -0.101 nan 8.180 nan 0.000 0.545 362 F N 1.217 121.416 119.950 0.414 0.000 2.576 362 F HA 0.538 5.060 4.527 -0.008 0.000 0.313 362 F C 0.296 176.388 175.800 0.486 0.000 1.078 362 F CA -1.122 57.153 58.000 0.458 0.000 0.921 362 F CB 1.375 40.646 39.000 0.451 0.000 1.232 362 F HN -0.564 nan 8.300 nan 0.000 0.459 363 K N 1.094 121.884 120.400 0.649 0.000 2.385 363 K HA 0.349 4.665 4.320 -0.007 0.000 0.248 363 K C -1.517 175.106 176.600 0.039 0.000 0.955 363 K CA -0.827 55.649 56.287 0.315 0.000 0.816 363 K CB 1.966 34.520 32.500 0.090 0.000 1.250 363 K HN 0.658 nan 8.250 nan 0.000 0.434 364 D N 1.538 121.541 120.400 -0.661 0.000 2.396 364 D HA 0.241 4.876 4.640 -0.007 0.000 0.225 364 D C -0.543 175.397 176.300 -0.599 0.000 1.121 364 D CA -0.286 53.058 54.000 -1.094 0.000 0.853 364 D CB -0.024 39.712 40.800 -1.774 0.000 1.043 364 D HN 0.078 nan 8.370 nan 0.000 0.500 365 F N 0.860 120.636 119.950 -0.290 0.000 2.394 365 F HA 0.196 4.720 4.527 -0.005 0.000 0.340 365 F C 1.046 176.798 175.800 -0.080 0.000 1.105 365 F CA -0.780 57.137 58.000 -0.139 0.000 1.124 365 F CB 1.159 40.137 39.000 -0.037 0.000 1.145 365 F HN 0.196 nan 8.300 nan 0.000 0.505 366 D N 2.317 122.712 120.400 -0.008 0.000 2.313 366 D HA 0.081 4.716 4.640 -0.007 0.000 0.239 366 D C -0.335 175.988 176.300 0.038 0.000 1.142 366 D CA 0.031 54.034 54.000 0.005 0.000 0.847 366 D CB 0.521 41.284 40.800 -0.062 0.000 1.082 366 D HN 0.438 nan 8.370 nan 0.000 0.480 367 Y N 1.223 121.577 120.300 0.090 0.000 2.555 367 Y HA 0.062 4.608 4.550 -0.005 0.000 0.259 367 Y C 1.390 177.365 175.900 0.124 0.000 1.179 367 Y CA -0.371 57.832 58.100 0.172 0.000 1.230 367 Y CB 0.155 38.829 38.460 0.357 0.000 1.146 367 Y HN 0.250 nan 8.280 nan 0.000 0.526 368 S N -0.525 115.276 115.700 0.170 0.000 2.589 368 S HA 0.086 4.551 4.470 -0.007 0.000 0.265 368 S C 1.599 176.248 174.600 0.082 0.000 1.342 368 S CA -0.097 58.172 58.200 0.116 0.000 1.005 368 S CB 1.237 64.476 63.200 0.065 0.000 0.909 368 S HN 0.225 nan 8.310 nan 0.000 0.555 369 V N -1.172 118.783 119.914 0.068 0.000 2.490 369 V HA 0.081 4.197 4.120 -0.007 0.000 0.250 369 V C 1.165 177.275 176.094 0.027 0.000 1.061 369 V CA 1.381 63.709 62.300 0.046 0.000 1.064 369 V CB -1.963 29.884 31.823 0.039 0.000 0.670 369 V HN 1.086 nan 8.190 nan 0.000 0.461 370 T N -0.434 114.134 114.554 0.023 0.000 3.241 370 T HA 0.545 4.891 4.350 -0.007 0.000 0.387 370 T C -2.254 172.447 174.700 0.002 0.000 1.451 370 T CA -1.399 60.707 62.100 0.009 0.000 1.363 370 T CB 0.911 69.784 68.868 0.007 0.000 1.074 370 T HN 0.467 nan 8.240 nan 0.000 0.598 371 P HA 0.276 nan 4.420 nan 0.000 0.272 371 P C -0.129 177.155 177.300 -0.027 0.000 1.223 371 P CA -0.309 62.779 63.100 -0.020 0.000 0.784 371 P CB 1.152 32.833 31.700 -0.031 0.000 0.923 372 E N 0.480 120.658 120.200 -0.037 0.000 2.371 372 E HA 0.118 4.464 4.350 -0.007 0.000 0.257 372 E C 0.061 176.634 176.600 -0.045 0.000 1.134 372 E CA -0.539 55.838 56.400 -0.038 0.000 0.919 372 E CB 0.506 30.181 29.700 -0.042 0.000 1.025 372 E HN 0.411 nan 8.360 nan 0.000 0.438 373 E N 0.042 120.219 120.200 -0.039 0.000 2.384 373 E HA 0.092 4.437 4.350 -0.007 0.000 0.266 373 E C 0.703 177.271 176.600 -0.053 0.000 1.012 373 E CA 0.683 57.058 56.400 -0.042 0.000 0.901 373 E CB 0.632 30.312 29.700 -0.033 0.000 0.967 373 E HN 0.817 nan 8.360 nan 0.000 0.435 374 G N 2.210 110.974 108.800 -0.061 0.000 2.268 374 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.240 374 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.240 374 G C 0.452 175.289 174.900 -0.105 0.000 1.010 374 G CA -0.019 45.036 45.100 -0.075 0.000 0.618 374 G HN 0.823 nan 8.290 nan 0.000 0.516 375 A N 0.733 123.487 122.820 -0.109 0.000 2.462 375 A HA 0.627 4.943 4.320 -0.007 0.000 0.243 375 A C 0.764 178.237 177.584 -0.186 0.000 1.076 375 A CA 0.082 52.029 52.037 -0.151 0.000 0.773 375 A CB 0.219 19.143 19.000 -0.126 0.000 1.010 375 A HN 0.969 nan 8.150 nan 0.000 0.493 376 L N 2.330 123.373 121.223 -0.300 0.000 2.455 376 L HA 0.256 4.592 4.340 -0.007 0.000 0.272 376 L C -0.160 176.568 176.870 -0.237 0.000 1.174 376 L CA -0.054 54.536 54.840 -0.418 0.000 0.869 376 L CB 0.683 42.164 42.059 -0.963 0.000 1.130 376 L HN 0.439 nan 8.230 nan 0.000 0.474 377 V N 4.599 124.476 119.914 -0.062 0.000 2.628 377 V HA 0.470 4.586 4.120 -0.007 0.000 0.306 377 V C -1.832 174.350 176.094 0.145 0.000 1.045 377 V CA -1.408 60.899 62.300 0.011 0.000 0.905 377 V CB 2.048 33.850 31.823 -0.036 0.000 0.997 377 V HN 0.683 nan 8.190 nan 0.000 0.436 378 P HA 0.282 nan 4.420 nan 0.000 0.274 378 P C -0.339 176.907 177.300 -0.090 0.000 1.256 378 P CA -0.388 62.596 63.100 -0.193 0.000 0.795 378 P CB 1.127 32.477 31.700 -0.583 0.000 1.038 379 E N -0.008 120.142 120.200 -0.083 0.000 2.620 379 E HA 0.037 4.383 4.350 -0.007 0.000 0.255 379 E C 1.515 178.098 176.600 -0.028 0.000 1.346 379 E CA -0.685 55.692 56.400 -0.039 0.000 1.013 379 E CB 0.382 30.060 29.700 -0.036 0.000 1.131 379 E HN 0.358 nan 8.360 nan 0.000 0.608 380 K N 0.707 121.096 120.400 -0.017 0.000 2.021 380 K HA -0.032 4.283 4.320 -0.007 0.000 0.205 380 K C 0.470 177.068 176.600 -0.005 0.000 1.047 380 K CA 1.093 57.373 56.287 -0.010 0.000 0.943 380 K CB -0.190 32.303 32.500 -0.011 0.000 0.725 380 K HN 0.347 nan 8.250 nan 0.000 0.439 381 D N 2.642 123.038 120.400 -0.008 0.000 3.008 381 D HA 0.014 4.649 4.640 -0.007 0.000 0.242 381 D C -0.632 175.672 176.300 0.006 0.000 1.222 381 D CA 0.117 54.114 54.000 -0.006 0.000 0.883 381 D CB -0.525 40.268 40.800 -0.012 0.000 1.110 381 D HN 0.219 nan 8.370 nan 0.000 0.455 382 D N -0.256 120.160 120.400 0.027 0.000 2.371 382 D HA -0.000 4.636 4.640 -0.007 0.000 0.256 382 D C 1.310 177.662 176.300 0.086 0.000 1.193 382 D CA 0.129 54.173 54.000 0.075 0.000 0.881 382 D CB 1.046 41.935 40.800 0.148 0.000 1.143 382 D HN -0.159 nan 8.370 nan 0.000 0.473 383 T N 3.518 118.120 114.554 0.081 0.000 2.684 383 T HA -0.202 4.144 4.350 -0.007 0.000 0.267 383 T C 1.503 176.250 174.700 0.079 0.000 1.036 383 T CA 0.869 63.004 62.100 0.059 0.000 1.148 383 T CB -0.433 68.470 68.868 0.058 0.000 0.863 383 T HN 0.546 nan 8.240 nan 0.000 0.436 384 F N 1.829 121.768 119.950 -0.018 0.000 2.091 384 F HA -0.091 4.431 4.527 -0.008 0.000 0.299 384 F C 1.979 177.726 175.800 -0.089 0.000 1.103 384 F CA 1.123 59.062 58.000 -0.102 0.000 1.228 384 F CB -0.681 38.205 39.000 -0.189 0.000 0.984 384 F HN 0.060 nan 8.300 nan 0.000 0.477 385 L N 0.610 121.802 121.223 -0.052 0.000 2.012 385 L HA -0.285 4.051 4.340 -0.007 0.000 0.210 385 L C 2.646 179.401 176.870 -0.192 0.000 1.073 385 L CA 2.218 56.971 54.840 -0.144 0.000 0.748 385 L CB -0.849 41.260 42.059 0.082 0.000 0.891 385 L HN 0.248 nan 8.230 nan 0.000 0.431 386 K N 0.077 120.407 120.400 -0.117 0.000 2.103 386 K HA -0.114 4.201 4.320 -0.007 0.000 0.204 386 K C 2.019 178.523 176.600 -0.160 0.000 1.052 386 K CA 1.099 57.317 56.287 -0.116 0.000 0.945 386 K CB -0.353 32.103 32.500 -0.073 0.000 0.722 386 K HN 0.264 nan 8.250 nan 0.000 0.443 387 L N 1.131 122.245 121.223 -0.181 0.000 2.093 387 L HA -0.066 4.270 4.340 -0.007 0.000 0.208 387 L C 2.765 179.471 176.870 -0.273 0.000 1.085 387 L CA 1.077 55.804 54.840 -0.189 0.000 0.755 387 L CB -0.553 41.424 42.059 -0.137 0.000 0.904 387 L HN 0.344 nan 8.230 nan 0.000 0.435 388 A N -1.251 121.301 122.820 -0.447 0.000 2.014 388 A HA -0.157 4.159 4.320 -0.007 0.000 0.218 388 A C 2.513 179.900 177.584 -0.329 0.000 1.163 388 A CA 1.665 53.396 52.037 -0.511 0.000 0.652 388 A CB -0.342 18.105 19.000 -0.922 0.000 0.808 388 A HN 0.330 nan 8.150 nan 0.000 0.449 389 S N -0.411 115.132 115.700 -0.262 0.000 2.371 389 S HA 0.060 4.526 4.470 -0.007 0.000 0.224 389 S C 2.170 176.677 174.600 -0.155 0.000 1.029 389 S CA 1.242 59.336 58.200 -0.178 0.000 0.978 389 S CB -0.366 62.754 63.200 -0.134 0.000 0.833 389 S HN 0.745 nan 8.310 nan 0.000 0.466 390 A N 0.810 123.538 122.820 -0.154 0.000 1.972 390 A HA 0.048 4.363 4.320 -0.007 0.000 0.219 390 A C 1.999 179.495 177.584 -0.146 0.000 1.169 390 A CA 1.401 53.361 52.037 -0.130 0.000 0.635 390 A CB -0.523 18.407 19.000 -0.116 0.000 0.810 390 A HN 0.562 nan 8.150 nan 0.000 0.446 391 L N -1.161 119.949 121.223 -0.189 0.000 2.529 391 L HA 0.213 4.548 4.340 -0.007 0.000 0.223 391 L C 0.651 177.367 176.870 -0.255 0.000 1.113 391 L CA 1.297 55.995 54.840 -0.237 0.000 0.861 391 L CB -0.525 41.362 42.059 -0.285 0.000 1.012 391 L HN 0.534 nan 8.230 nan 0.000 0.461 392 N N -1.028 117.547 118.700 -0.208 0.000 2.780 392 N HA -0.252 4.484 4.740 -0.007 0.000 0.248 392 N C -0.500 174.898 175.510 -0.187 0.000 1.102 392 N CA 0.939 53.886 53.050 -0.173 0.000 0.697 392 N CB -1.665 36.734 38.487 -0.146 0.000 1.028 392 N HN 0.382 nan 8.380 nan 0.000 0.554 393 L N 0.383 121.471 121.223 -0.226 0.000 2.326 393 L HA 0.518 4.854 4.340 -0.007 0.000 0.278 393 L C 0.533 177.320 176.870 -0.138 0.000 1.092 393 L CA -0.196 54.523 54.840 -0.202 0.000 0.810 393 L CB 1.249 43.161 42.059 -0.246 0.000 1.153 393 L HN 0.227 nan 8.230 nan 0.000 0.439 394 S N 1.700 117.371 115.700 -0.048 0.000 2.537 394 S HA 0.042 4.508 4.470 -0.007 0.000 0.286 394 S C 1.099 175.746 174.600 0.077 0.000 1.299 394 S CA 0.183 58.396 58.200 0.022 0.000 1.067 394 S CB 0.260 63.503 63.200 0.071 0.000 0.864 394 S HN 0.849 nan 8.310 nan 0.000 0.494 395 T N 2.171 116.792 114.554 0.112 0.000 3.188 395 T HA 0.293 4.639 4.350 -0.007 0.000 0.250 395 T C 0.436 175.406 174.700 0.449 0.000 1.077 395 T CA -0.175 62.092 62.100 0.278 0.000 0.967 395 T CB -0.138 68.861 68.868 0.218 0.000 1.006 395 T HN 0.541 nan 8.240 nan 0.000 0.552 396 K N 1.327 121.914 120.400 0.312 0.000 2.179 396 K HA 0.314 4.630 4.320 -0.007 0.000 0.238 396 K C -0.016 176.784 176.600 0.333 0.000 1.033 396 K CA -0.647 55.803 56.287 0.271 0.000 0.926 396 K CB 0.445 33.055 32.500 0.184 0.000 1.151 396 K HN 0.114 nan 8.250 nan 0.000 0.492 397 N N 0.461 119.309 118.700 0.247 0.000 3.111 397 N HA 0.088 4.824 4.740 -0.007 0.000 0.302 397 N C -0.872 174.893 175.510 0.425 0.000 1.317 397 N CA -0.519 52.722 53.050 0.319 0.000 1.151 397 N CB 0.414 39.003 38.487 0.169 0.000 1.456 397 N HN 0.398 nan 8.380 nan 0.000 0.547 398 A N 1.073 124.120 122.820 0.378 0.000 2.256 398 A HA 0.565 4.881 4.320 -0.007 0.000 0.318 398 A C -2.264 175.409 177.584 0.148 0.000 1.103 398 A CA -1.607 50.616 52.037 0.311 0.000 0.860 398 A CB 0.399 19.509 19.000 0.185 0.000 1.182 398 A HN 0.087 nan 8.150 nan 0.000 0.501 399 P HA 0.035 nan 4.420 nan 0.000 0.266 399 P C -0.252 176.929 177.300 -0.197 0.000 1.186 399 P CA 0.372 63.100 63.100 -0.620 0.000 0.767 399 P CB 0.308 31.745 31.700 -0.439 0.000 0.820 400 S N 1.850 117.449 115.700 -0.170 0.000 2.563 400 S HA 0.280 4.746 4.470 -0.007 0.000 0.294 400 S C 1.576 176.228 174.600 0.087 0.000 1.279 400 S CA 1.065 59.286 58.200 0.034 0.000 1.069 400 S CB -0.563 62.677 63.200 0.067 0.000 0.828 400 S HN 0.928 nan 8.310 nan 0.000 0.497 401 G N 2.713 111.617 108.800 0.172 0.000 2.176 401 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.253 401 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.253 401 G C 0.200 175.232 174.900 0.220 0.000 0.979 401 G CA 0.093 45.367 45.100 0.290 0.000 0.641 401 G HN 0.761 nan 8.290 nan 0.000 0.530 402 T N 2.373 116.997 114.554 0.117 0.000 2.867 402 T HA 0.453 4.798 4.350 -0.007 0.000 0.297 402 T C 0.512 175.240 174.700 0.046 0.000 0.989 402 T CA 0.147 62.295 62.100 0.082 0.000 1.159 402 T CB 1.230 70.141 68.868 0.071 0.000 0.928 402 T HN 0.222 nan 8.240 nan 0.000 0.538 403 L N 3.777 125.016 121.223 0.026 0.000 2.416 403 L HA 0.378 4.714 4.340 -0.007 0.000 0.262 403 L C 0.358 177.218 176.870 -0.015 0.000 1.093 403 L CA -0.480 54.341 54.840 -0.031 0.000 0.801 403 L CB 0.786 42.820 42.059 -0.043 0.000 1.191 403 L HN 0.374 nan 8.230 nan 0.000 0.459 404 V N 1.860 121.750 119.914 -0.039 0.000 2.599 404 V HA 0.351 4.467 4.120 -0.007 0.000 0.300 404 V C 1.188 177.276 176.094 -0.010 0.000 1.034 404 V CA 1.287 63.574 62.300 -0.021 0.000 1.115 404 V CB 0.122 31.922 31.823 -0.039 0.000 0.934 404 V HN 1.026 nan 8.190 nan 0.000 0.485 405 G N 3.768 112.571 108.800 0.005 0.000 2.234 405 G HA2 -0.194 3.762 3.960 -0.007 0.000 0.235 405 G HA3 -0.194 3.762 3.960 -0.007 0.000 0.235 405 G C -0.007 174.903 174.900 0.017 0.000 0.997 405 G CA 0.037 45.142 45.100 0.008 0.000 0.623 405 G HN 0.677 nan 8.290 nan 0.000 0.514 406 D N 0.420 120.833 120.400 0.022 0.000 2.378 406 D HA 0.310 4.945 4.640 -0.007 0.000 0.238 406 D C 1.452 177.775 176.300 0.037 0.000 1.180 406 D CA 0.310 54.328 54.000 0.031 0.000 0.895 406 D CB 0.681 41.504 40.800 0.039 0.000 1.192 406 D HN 0.313 nan 8.370 nan 0.000 0.438 407 K N 1.080 121.503 120.400 0.039 0.000 2.032 407 K HA -0.265 4.050 4.320 -0.007 0.000 0.218 407 K C 1.385 178.016 176.600 0.052 0.000 1.054 407 K CA 1.533 57.845 56.287 0.042 0.000 0.941 407 K CB 0.102 32.627 32.500 0.042 0.000 0.720 407 K HN 0.358 nan 8.250 nan 0.000 0.449 408 E N 0.695 120.932 120.200 0.061 0.000 2.070 408 E HA -0.238 4.107 4.350 -0.007 0.000 0.197 408 E C 1.881 178.531 176.600 0.084 0.000 1.004 408 E CA 1.787 58.236 56.400 0.081 0.000 0.805 408 E CB -0.461 29.293 29.700 0.091 0.000 0.744 408 E HN 0.507 nan 8.360 nan 0.000 0.451 409 D N 0.301 120.745 120.400 0.074 0.000 2.218 409 D HA -0.129 4.506 4.640 -0.007 0.000 0.204 409 D C 1.709 178.045 176.300 0.060 0.000 0.976 409 D CA 0.811 54.854 54.000 0.072 0.000 0.853 409 D CB 0.063 40.896 40.800 0.056 0.000 0.939 409 D HN -0.013 nan 8.370 nan 0.000 0.481 410 R N -0.081 120.449 120.500 0.050 0.000 2.299 410 R HA 0.035 4.371 4.340 -0.007 0.000 0.197 410 R C 0.575 176.902 176.300 0.045 0.000 0.971 410 R CA 0.017 56.142 56.100 0.042 0.000 1.030 410 R CB 0.004 30.324 30.300 0.034 0.000 0.932 410 R HN 0.059 nan 8.270 nan 0.000 0.477 411 K N 2.018 122.451 120.400 0.055 0.000 2.351 411 K HA -0.054 4.262 4.320 -0.007 0.000 0.287 411 K C 0.100 176.731 176.600 0.051 0.000 1.068 411 K CA 0.075 56.395 56.287 0.054 0.000 0.998 411 K CB 0.523 33.063 32.500 0.067 0.000 0.968 411 K HN 0.085 nan 8.250 nan 0.000 0.464 412 E N 2.428 122.653 120.200 0.041 0.000 2.037 412 E HA -0.306 4.040 4.350 -0.007 0.000 0.214 412 E C 1.153 177.776 176.600 0.037 0.000 1.041 412 E CA 2.246 58.668 56.400 0.036 0.000 0.872 412 E CB -0.118 29.599 29.700 0.028 0.000 0.785 412 E HN 0.809 nan 8.360 nan 0.000 0.476 413 D N 1.097 121.517 120.400 0.033 0.000 2.403 413 D HA -0.143 4.493 4.640 -0.007 0.000 0.227 413 D C 0.426 176.747 176.300 0.035 0.000 0.995 413 D CA 0.177 54.194 54.000 0.030 0.000 0.928 413 D CB -0.247 40.568 40.800 0.025 0.000 0.887 413 D HN 0.049 nan 8.370 nan 0.000 0.529 414 L N 2.194 123.446 121.223 0.049 0.000 2.455 414 L HA 0.083 4.419 4.340 -0.007 0.000 0.272 414 L C 0.534 177.437 176.870 0.054 0.000 1.174 414 L CA -0.359 54.518 54.840 0.060 0.000 0.869 414 L CB 1.003 43.115 42.059 0.087 0.000 1.130 414 L HN 0.068 nan 8.230 nan 0.000 0.474 415 S N 2.690 118.414 115.700 0.040 0.000 2.624 415 S HA 0.474 4.940 4.470 -0.007 0.000 0.263 415 S C 0.264 174.878 174.600 0.022 0.000 1.287 415 S CA -0.503 57.709 58.200 0.019 0.000 0.990 415 S CB 0.971 64.163 63.200 -0.013 0.000 0.950 415 S HN 0.655 nan 8.310 nan 0.000 0.561 416 S N 0.568 116.261 115.700 -0.011 0.000 2.399 416 S HA 0.363 4.829 4.470 -0.007 0.000 0.198 416 S C -0.504 173.961 174.600 -0.226 0.000 1.294 416 S CA -0.543 57.630 58.200 -0.045 0.000 1.237 416 S CB -0.502 62.784 63.200 0.144 0.000 1.286 416 S HN 0.619 nan 8.310 nan 0.000 0.404 417 I N 3.192 123.551 120.570 -0.352 0.000 2.325 417 I HA 0.357 4.523 4.170 -0.007 0.000 0.291 417 I C -0.279 175.452 176.117 -0.643 0.000 1.019 417 I CA -0.283 60.785 61.300 -0.386 0.000 1.302 417 I CB 0.595 38.407 38.000 -0.312 0.000 1.401 417 I HN 0.324 nan 8.210 nan 0.000 0.485 418 H N 4.599 123.575 119.070 -0.157 0.000 2.589 418 H HA 0.229 4.781 4.556 -0.007 0.000 0.351 418 H C -1.282 173.836 175.328 -0.351 0.000 1.074 418 H CA -0.815 55.049 56.048 -0.307 0.000 1.203 418 H CB 1.327 30.961 29.762 -0.212 0.000 1.558 418 H HN 0.490 nan 8.280 nan 0.000 0.522 419 W N 2.983 124.062 121.300 -0.367 0.000 2.272 419 W HA 0.389 5.045 4.660 -0.007 0.000 0.318 419 W C 0.466 177.074 176.519 0.148 0.000 1.255 419 W CA -0.363 56.926 57.345 -0.093 0.000 1.200 419 W CB 0.788 30.075 29.460 -0.290 0.000 1.170 419 W HN 0.183 nan 8.180 nan 0.000 0.549 420 R N 3.099 123.935 120.500 0.560 0.000 2.628 420 R HA 0.326 4.662 4.340 -0.007 0.000 0.288 420 R C -1.098 175.546 176.300 0.573 0.000 0.980 420 R CA -1.443 54.928 56.100 0.451 0.000 0.891 420 R CB 1.334 31.738 30.300 0.174 0.000 1.188 420 R HN 0.403 nan 8.270 nan 0.000 0.450 421 F N 2.631 122.755 119.950 0.291 0.000 2.471 421 F HA 0.143 4.667 4.527 -0.006 0.000 0.353 421 F C -0.021 175.759 175.800 -0.034 0.000 1.113 421 F CA 0.066 58.049 58.000 -0.029 0.000 1.262 421 F CB 0.826 39.801 39.000 -0.041 0.000 1.146 421 F HN 0.185 nan 8.300 nan 0.000 0.578 422 Q N 6.045 125.411 119.800 -0.723 0.000 2.523 422 Q HA 0.157 4.493 4.340 -0.007 0.000 0.251 422 Q C 0.914 176.299 176.000 -1.024 0.000 1.033 422 Q CA -0.580 54.876 55.803 -0.579 0.000 0.746 422 Q CB 1.406 30.029 28.738 -0.191 0.000 1.189 422 Q HN 0.739 nan 8.270 nan 0.000 0.508 423 R N 2.334 122.136 120.500 -1.164 0.000 2.154 423 R HA -0.216 4.119 4.340 -0.007 0.000 0.248 423 R C 0.810 176.889 176.300 -0.367 0.000 1.155 423 R CA 1.954 57.525 56.100 -0.882 0.000 0.979 423 R CB 0.278 30.302 30.300 -0.461 0.000 0.869 423 R HN 0.466 nan 8.270 nan 0.000 0.452 424 E N 0.058 120.095 120.200 -0.272 0.000 2.110 424 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 424 E C 1.971 178.527 176.600 -0.073 0.000 0.988 424 E CA 1.469 57.788 56.400 -0.135 0.000 0.804 424 E CB -0.345 29.296 29.700 -0.098 0.000 0.745 424 E HN 0.329 nan 8.360 nan 0.000 0.458 425 L N -0.055 121.136 121.223 -0.053 0.000 2.131 425 L HA -0.124 4.211 4.340 -0.007 0.000 0.210 425 L C 2.372 179.387 176.870 0.241 0.000 1.092 425 L CA 1.094 56.006 54.840 0.119 0.000 0.759 425 L CB -0.474 41.702 42.059 0.194 0.000 0.903 425 L HN 0.409 nan 8.230 nan 0.000 0.435 426 W N 1.653 122.881 121.300 -0.119 0.000 2.443 426 W HA -0.146 4.509 4.660 -0.008 0.000 0.296 426 W C 1.732 178.189 176.519 -0.104 0.000 1.202 426 W CA 0.876 58.076 57.345 -0.241 0.000 1.312 426 W CB 0.023 29.294 29.460 -0.314 0.000 1.120 426 W HN 0.208 nan 8.180 nan 0.000 0.536 427 D N 0.921 121.200 120.400 -0.202 0.000 2.182 427 D HA -0.229 4.407 4.640 -0.007 0.000 0.201 427 D C 1.508 177.656 176.300 -0.252 0.000 0.986 427 D CA 1.872 55.703 54.000 -0.282 0.000 0.847 427 D CB -0.401 40.317 40.800 -0.136 0.000 0.942 427 D HN 0.595 nan 8.370 nan 0.000 0.467 428 E N 0.713 120.825 120.200 -0.147 0.000 2.451 428 E HA 0.075 4.421 4.350 -0.007 0.000 0.194 428 E C 0.115 176.681 176.600 -0.056 0.000 1.027 428 E CA -0.375 55.971 56.400 -0.090 0.000 0.914 428 E CB 0.098 29.778 29.700 -0.033 0.000 1.054 428 E HN -0.087 nan 8.360 nan 0.000 0.461 429 E N 2.096 122.230 120.200 -0.111 0.000 2.366 429 E HA -0.019 4.327 4.350 -0.007 0.000 0.266 429 E C 0.319 176.881 176.600 -0.063 0.000 1.015 429 E CA -0.001 56.404 56.400 0.008 0.000 0.906 429 E CB 0.798 30.494 29.700 -0.006 0.000 0.979 429 E HN -0.076 nan 8.360 nan 0.000 0.443 430 K N 3.694 124.107 120.400 0.022 0.000 2.354 430 K HA 0.130 4.446 4.320 -0.007 0.000 0.194 430 K C 0.631 177.258 176.600 0.045 0.000 1.045 430 K CA 0.501 56.794 56.287 0.010 0.000 1.026 430 K CB 0.504 33.019 32.500 0.024 0.000 0.866 430 K HN 0.565 nan 8.250 nan 0.000 0.530 431 E N 0.126 120.378 120.200 0.087 0.000 2.175 431 E HA 0.135 4.480 4.350 -0.007 0.000 0.195 431 E C 0.216 176.907 176.600 0.152 0.000 0.934 431 E CA 0.044 56.520 56.400 0.127 0.000 0.870 431 E CB 0.531 30.310 29.700 0.132 0.000 0.838 431 E HN -0.023 nan 8.360 nan 0.000 0.474 432 I N 3.277 123.952 120.570 0.175 0.000 2.395 432 I HA 0.114 4.280 4.170 -0.007 0.000 0.289 432 I C 0.425 176.690 176.117 0.246 0.000 1.023 432 I CA -0.295 61.165 61.300 0.267 0.000 1.350 432 I CB 0.647 38.953 38.000 0.509 0.000 1.409 432 I HN -0.142 nan 8.210 nan 0.000 0.507 433 V N 5.277 125.325 119.914 0.222 0.000 3.113 433 V HA 0.651 4.767 4.120 -0.007 0.000 0.316 433 V C -0.095 176.126 176.094 0.211 0.000 1.125 433 V CA -1.012 61.401 62.300 0.187 0.000 1.026 433 V CB 2.122 34.005 31.823 0.100 0.000 1.080 433 V HN 0.532 nan 8.190 nan 0.000 0.444 434 L N 0.000 121.337 121.223 0.191 0.000 2.949 434 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 434 L CA 0.000 54.896 54.840 0.094 0.000 0.813 434 L CB 0.000 42.116 42.059 0.095 0.000 0.961 434 L HN 0.000 nan 8.230 nan 0.000 0.502