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 2giv_1_A DATA FIRST_RESID 4 DATA SEQUENCE KYVDKIHIGN YEIDAWYFSP FPEDYGKQPK LWLCEYCLKY MKYEKSYRFH DATA SEQUENCE LGQCQWRQPP GKEIYRKSNI SVHEVDGKDH KIYCQNLCLL AKLFLDHXTL DATA SEQUENCE YFDVEPFVFY ILTEVDRQGA HIVGYFSKEK ESPDGNNVAC ILTLPPYQRR DATA SEQUENCE GYGKFLIAFS YELSKLESTV GSPEKPLSDL GKLSYRSYWS WVLLENLRXX DATA SEQUENCE XXXXSIKDLS QMTSITQNDI ISTLQSLNMV KYWKGQHVIC VTPKLVEEHL DATA SEQUENCE XXXXXXXPPI TVDSVCLKWA P 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.712 176.600 0.187 0.000 0.988 4 K CA 0.000 56.308 56.287 0.035 0.000 0.838 4 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 5 Y N 2.286 122.638 120.300 0.087 0.000 2.299 5 Y HA 0.238 4.867 4.550 0.132 0.000 0.335 5 Y C 0.749 176.674 175.900 0.042 0.000 1.287 5 Y CA -1.199 56.983 58.100 0.137 0.000 1.424 5 Y CB 0.383 38.971 38.460 0.214 0.000 1.326 5 Y HN -0.195 nan 8.280 nan 0.000 0.567 6 V N 2.914 122.924 119.914 0.161 0.000 2.485 6 V HA -0.013 4.231 4.120 0.207 0.000 0.287 6 V C 0.249 176.339 176.094 -0.005 0.000 1.022 6 V CA 0.379 62.654 62.300 -0.042 0.000 1.067 6 V CB 0.333 31.992 31.823 -0.273 0.000 0.967 6 V HN 0.882 nan 8.190 nan 0.000 0.479 7 D N 2.299 122.680 120.400 -0.031 0.000 2.500 7 D HA 0.216 4.980 4.640 0.207 0.000 0.218 7 D C 0.292 176.563 176.300 -0.048 0.000 1.140 7 D CA -0.217 53.778 54.000 -0.009 0.000 0.830 7 D CB 0.559 41.373 40.800 0.022 0.000 1.055 7 D HN 0.467 nan 8.370 nan 0.000 0.512 8 K N 0.483 120.816 120.400 -0.112 0.000 2.546 8 K HA 0.552 4.996 4.320 0.207 0.000 0.264 8 K C -1.676 174.790 176.600 -0.224 0.000 0.937 8 K CA -0.977 55.233 56.287 -0.128 0.000 0.833 8 K CB 2.069 34.492 32.500 -0.129 0.000 1.378 8 K HN 0.147 nan 8.250 nan 0.000 0.432 9 I N -0.927 119.520 120.570 -0.205 0.000 2.785 9 I HA 0.517 4.811 4.170 0.207 0.000 0.302 9 I C -1.016 174.932 176.117 -0.282 0.000 1.069 9 I CA -0.825 60.309 61.300 -0.277 0.000 1.045 9 I CB 2.081 39.963 38.000 -0.197 0.000 1.236 9 I HN 0.557 nan 8.210 nan 0.000 0.429 10 H N 5.974 124.737 119.070 -0.511 0.000 2.551 10 H HA 0.595 5.274 4.556 0.205 0.000 0.321 10 H C -1.904 173.260 175.328 -0.272 0.000 1.028 10 H CA -0.636 55.131 56.048 -0.468 0.000 1.215 10 H CB 2.106 31.326 29.762 -0.904 0.000 1.414 10 H HN 0.822 nan 8.280 nan 0.000 0.480 11 I N 5.473 125.884 120.570 -0.266 0.000 2.534 11 I HA 0.400 4.694 4.170 0.207 0.000 0.288 11 I C 0.558 176.678 176.117 0.005 0.000 1.077 11 I CA 0.563 61.850 61.300 -0.022 0.000 1.051 11 I CB 0.922 38.931 38.000 0.015 0.000 1.234 11 I HN 0.892 nan 8.210 nan 0.000 0.425 12 G N 6.388 115.274 108.800 0.143 0.000 2.556 12 G HA2 -0.378 3.706 3.960 0.207 0.000 0.283 12 G HA3 -0.378 3.706 3.960 0.207 0.000 0.283 12 G C -0.132 174.792 174.900 0.041 0.000 1.177 12 G CA 0.723 45.901 45.100 0.129 0.000 0.978 12 G HN 1.131 nan 8.290 nan 0.000 0.554 13 N N -0.047 118.553 118.700 -0.167 0.000 2.535 13 N HA 0.489 5.354 4.740 0.207 0.000 0.294 13 N C -0.747 174.424 175.510 -0.565 0.000 1.408 13 N CA -0.445 52.439 53.050 -0.277 0.000 0.927 13 N CB 0.193 38.606 38.487 -0.123 0.000 1.276 13 N HN 0.600 nan 8.380 nan 0.000 0.505 14 Y N 0.044 120.153 120.300 -0.318 0.000 2.446 14 Y HA 0.483 5.157 4.550 0.206 0.000 0.338 14 Y C 0.402 176.041 175.900 -0.434 0.000 1.055 14 Y CA -0.995 56.935 58.100 -0.284 0.000 1.101 14 Y CB 1.595 39.937 38.460 -0.197 0.000 1.221 14 Y HN 0.033 nan 8.280 nan 0.000 0.460 15 E N 3.058 123.191 120.200 -0.111 0.000 2.183 15 E HA 0.643 5.117 4.350 0.207 0.000 0.271 15 E C -1.346 175.232 176.600 -0.037 0.000 0.919 15 E CA -0.696 55.626 56.400 -0.129 0.000 0.781 15 E CB 2.495 32.138 29.700 -0.095 0.000 1.140 15 E HN 0.477 nan 8.360 nan 0.000 0.402 16 I N 2.005 122.557 120.570 -0.030 0.000 2.534 16 I HA 0.193 4.487 4.170 0.207 0.000 0.288 16 I C -0.582 175.590 176.117 0.091 0.000 1.077 16 I CA -0.887 60.440 61.300 0.045 0.000 1.051 16 I CB 1.954 39.989 38.000 0.059 0.000 1.234 16 I HN 0.273 nan 8.210 nan 0.000 0.425 17 D N 4.612 125.097 120.400 0.143 0.000 2.341 17 D HA 0.400 5.164 4.640 0.207 0.000 0.245 17 D C 0.175 176.634 176.300 0.264 0.000 1.106 17 D CA -0.052 54.037 54.000 0.148 0.000 0.905 17 D CB 1.766 42.648 40.800 0.137 0.000 1.202 17 D HN 0.581 nan 8.370 nan 0.000 0.426 18 A N 1.321 124.215 122.820 0.124 0.000 2.386 18 A HA 0.181 4.625 4.320 0.207 0.000 0.248 18 A C 0.058 177.801 177.584 0.266 0.000 1.082 18 A CA -0.267 51.776 52.037 0.011 0.000 0.789 18 A CB 0.380 19.333 19.000 -0.079 0.000 1.025 18 A HN 0.663 nan 8.150 nan 0.000 0.490 19 W N -0.768 120.412 121.300 -0.199 0.000 2.915 19 W HA 0.333 5.115 4.660 0.203 0.000 0.276 19 W C -0.547 175.550 176.519 -0.702 0.000 1.215 19 W CA -0.093 57.026 57.345 -0.377 0.000 1.514 19 W CB -0.476 28.785 29.460 -0.333 0.000 1.017 19 W HN 0.599 nan 8.180 nan 0.000 0.598 20 Y N -1.493 118.901 120.300 0.156 0.000 2.615 20 Y HA 0.323 4.994 4.550 0.201 0.000 0.341 20 Y C -0.421 175.507 175.900 0.047 0.000 1.089 20 Y CA -2.446 55.724 58.100 0.117 0.000 1.049 20 Y CB 0.486 39.003 38.460 0.094 0.000 1.296 20 Y HN -0.341 nan 8.280 nan 0.000 0.470 21 F N 1.863 121.871 119.950 0.097 0.000 2.608 21 F HA 0.338 4.946 4.527 0.134 0.000 0.380 21 F C 0.244 175.943 175.800 -0.169 0.000 1.083 21 F CA 0.579 58.479 58.000 -0.166 0.000 1.266 21 F CB 0.362 39.183 39.000 -0.298 0.000 1.076 21 F HN 0.256 nan 8.300 nan 0.000 0.574 22 S N 6.963 122.053 115.700 -1.017 0.000 2.532 22 S HA 0.511 5.105 4.470 0.207 0.000 0.299 22 S C -2.527 171.238 174.600 -1.391 0.000 1.105 22 S CA -1.573 56.007 58.200 -1.034 0.000 1.018 22 S CB 1.562 64.429 63.200 -0.556 0.000 1.021 22 S HN 0.527 nan 8.310 nan 0.000 0.483 23 P HA 0.200 nan 4.420 nan 0.000 0.228 23 P C -0.503 176.445 177.300 -0.587 0.000 1.748 23 P CA -0.264 62.401 63.100 -0.726 0.000 0.909 23 P CB -0.886 30.644 31.700 -0.283 0.000 1.882 24 F N 1.863 121.458 119.950 -0.592 0.000 2.545 24 F HA 0.127 4.761 4.527 0.178 0.000 0.348 24 F C -1.001 174.703 175.800 -0.160 0.000 1.163 24 F CA -1.476 56.199 58.000 -0.542 0.000 1.331 24 F CB -0.888 37.776 39.000 -0.559 0.000 1.138 24 F HN 0.080 nan 8.300 nan 0.000 0.602 25 P HA 0.054 nan 4.420 nan 0.000 0.267 25 P C 0.582 178.090 177.300 0.347 0.000 1.201 25 P CA 0.683 63.989 63.100 0.343 0.000 0.775 25 P CB 0.402 32.404 31.700 0.504 0.000 0.854 26 E N 1.396 121.737 120.200 0.235 0.000 2.085 26 E HA -0.209 4.266 4.350 0.207 0.000 0.194 26 E C 1.887 178.569 176.600 0.136 0.000 0.994 26 E CA 2.263 58.778 56.400 0.192 0.000 0.801 26 E CB -1.962 27.834 29.700 0.158 0.000 0.743 26 E HN 0.677 nan 8.360 nan 0.000 0.453 27 D N -1.177 119.263 120.400 0.065 0.000 2.264 27 D HA -0.067 4.697 4.640 0.207 0.000 0.208 27 D C 1.842 178.060 176.300 -0.137 0.000 0.966 27 D CA 1.027 54.993 54.000 -0.055 0.000 0.864 27 D CB -0.799 39.925 40.800 -0.127 0.000 0.933 27 D HN 0.684 nan 8.370 nan 0.000 0.499 28 Y N 0.645 120.969 120.300 0.040 0.000 2.274 28 Y HA 0.133 4.792 4.550 0.182 0.000 0.290 28 Y C 2.782 178.634 175.900 -0.081 0.000 1.145 28 Y CA 0.572 58.660 58.100 -0.020 0.000 1.203 28 Y CB -0.286 38.192 38.460 0.029 0.000 0.984 28 Y HN 0.256 nan 8.280 nan 0.000 0.533 29 G N 0.811 109.681 108.800 0.116 0.000 2.809 29 G HA2 0.059 4.143 3.960 0.207 0.000 0.260 29 G HA3 0.059 4.143 3.960 0.207 0.000 0.260 29 G C 1.160 176.080 174.900 0.034 0.000 0.734 29 G CA 0.701 45.850 45.100 0.082 0.000 2.020 29 G HN 0.451 nan 8.290 nan 0.000 0.578 30 K N -0.240 120.154 120.400 -0.009 0.000 1.984 30 K HA 0.150 4.594 4.320 0.207 0.000 0.219 30 K C 2.663 179.266 176.600 0.006 0.000 1.033 30 K CA 2.009 58.280 56.287 -0.026 0.000 0.983 30 K CB -1.237 nan 32.500 nan 0.000 0.762 30 K HN 0.671 nan 8.250 nan 0.000 0.445 31 Q N 0.801 120.603 119.800 0.003 0.000 2.137 31 Q HA 0.126 4.590 4.340 0.207 0.000 0.198 31 Q C -0.966 175.027 176.000 -0.012 0.000 0.960 31 Q CA 0.870 56.672 55.803 -0.002 0.000 0.847 31 Q CB -1.365 nan 28.738 nan 0.000 0.915 31 Q HN 0.659 nan 8.270 nan 0.000 0.448 32 P HA 0.160 nan 4.420 nan 0.000 0.271 32 P C -0.934 176.287 177.300 -0.132 0.000 1.218 32 P CA -0.255 62.788 63.100 -0.094 0.000 0.780 32 P CB 0.292 31.895 31.700 -0.161 0.000 0.901 33 K N 1.578 121.873 120.400 -0.176 0.000 2.296 33 K HA -0.127 4.318 4.320 0.207 0.000 0.247 33 K C 0.106 176.519 176.600 -0.313 0.000 1.301 33 K CA 0.463 56.546 56.287 -0.341 0.000 1.281 33 K CB -0.885 31.319 32.500 -0.493 0.000 0.738 33 K HN 0.310 nan 8.250 nan 0.000 0.524 34 L N 3.988 124.970 121.223 -0.401 0.000 2.307 34 L HA 0.385 4.849 4.340 0.207 0.000 0.282 34 L C -1.009 175.617 176.870 -0.406 0.000 1.051 34 L CA -0.006 54.650 54.840 -0.306 0.000 0.804 34 L CB 0.655 42.425 42.059 -0.482 0.000 1.197 34 L HN 0.405 nan 8.230 nan 0.000 0.431 35 W N 6.058 127.271 121.300 -0.146 0.000 2.361 35 W HA 0.569 5.349 4.660 0.201 0.000 0.314 35 W C -1.194 175.306 176.519 -0.032 0.000 1.041 35 W CA -0.495 56.723 57.345 -0.211 0.000 1.241 35 W CB 0.857 30.140 29.460 -0.294 0.000 1.279 35 W HN 0.101 nan 8.180 nan 0.000 0.436 36 L N 4.049 125.365 121.223 0.156 0.000 2.296 36 L HA 0.354 4.819 4.340 0.207 0.000 0.286 36 L C 0.300 177.355 176.870 0.309 0.000 1.023 36 L CA -0.681 54.263 54.840 0.173 0.000 0.812 36 L CB 1.081 43.178 42.059 0.063 0.000 1.223 36 L HN 0.522 nan 8.230 nan 0.000 0.421 37 C N 3.435 122.868 119.300 0.221 0.000 2.523 37 C HA 0.014 4.598 4.460 0.207 0.000 0.406 37 C C 1.833 176.854 174.990 0.051 0.000 1.449 37 C CA -0.004 59.109 59.018 0.159 0.000 1.588 37 C CB -0.665 27.110 27.740 0.059 0.000 2.514 37 C HN 1.045 nan 8.230 nan 0.000 0.606 38 E N 3.089 123.254 120.200 -0.058 0.000 2.427 38 E HA -0.112 4.362 4.350 0.207 0.000 0.196 38 E C 0.364 176.818 176.600 -0.242 0.000 1.028 38 E CA 1.255 57.539 56.400 -0.194 0.000 0.864 38 E CB -0.070 29.451 29.700 -0.299 0.000 0.813 38 E HN 0.891 nan 8.360 nan 0.000 0.514 39 Y N 0.122 120.496 120.300 0.122 0.000 2.506 39 Y HA 0.109 4.783 4.550 0.208 0.000 0.287 39 Y C 2.526 178.582 175.900 0.259 0.000 1.147 39 Y CA 0.064 58.267 58.100 0.172 0.000 1.241 39 Y CB -0.160 38.408 38.460 0.180 0.000 1.279 39 Y HN 0.391 nan 8.280 nan 0.000 0.527 40 C N -0.830 118.556 119.300 0.142 0.000 2.780 40 C HA 0.398 4.983 4.460 0.207 0.000 0.267 40 C C 1.325 176.230 174.990 -0.143 0.000 1.266 40 C CA -0.446 58.382 59.018 -0.316 0.000 1.709 40 C CB -1.059 25.985 27.740 -1.160 0.000 1.975 40 C HN 0.580 nan 8.230 nan 0.000 0.582 41 L N -0.158 121.012 121.223 -0.087 0.000 4.496 41 L HA -0.209 4.255 4.340 0.207 0.000 0.419 41 L C 0.663 177.462 176.870 -0.118 0.000 1.139 41 L CA 1.005 55.764 54.840 -0.135 0.000 0.975 41 L CB -2.194 39.674 42.059 -0.318 0.000 2.099 41 L HN 0.642 nan 8.230 nan 0.000 0.818 42 K N 1.727 122.017 120.400 -0.183 0.000 2.489 42 K HA 0.110 4.554 4.320 0.207 0.000 0.278 42 K C 0.010 176.528 176.600 -0.137 0.000 1.000 42 K CA -0.050 56.087 56.287 -0.249 0.000 1.012 42 K CB 0.412 32.673 32.500 -0.398 0.000 0.903 42 K HN 0.203 nan 8.250 nan 0.000 0.485 43 Y N 2.561 122.777 120.300 -0.139 0.000 2.320 43 Y HA 0.507 5.182 4.550 0.207 0.000 0.334 43 Y C -0.455 175.429 175.900 -0.026 0.000 1.055 43 Y CA -1.082 56.950 58.100 -0.113 0.000 1.143 43 Y CB 0.862 39.221 38.460 -0.169 0.000 1.193 43 Y HN 0.362 nan 8.280 nan 0.000 0.477 44 M N 3.164 122.896 119.600 0.221 0.000 2.690 44 M HA 0.441 5.045 4.480 0.207 0.000 0.302 44 M C 0.397 176.870 176.300 0.288 0.000 1.234 44 M CA -0.800 54.653 55.300 0.254 0.000 0.853 44 M CB 2.756 35.465 32.600 0.183 0.000 1.748 44 M HN 0.655 nan 8.290 nan 0.000 0.469 45 K N 0.006 120.424 120.400 0.030 0.000 2.323 45 K HA 0.150 4.594 4.320 0.207 0.000 0.197 45 K C -0.896 175.376 176.600 -0.546 0.000 1.043 45 K CA 0.781 56.844 56.287 -0.373 0.000 0.997 45 K CB 0.475 32.374 32.500 -1.001 0.000 0.807 45 K HN 0.385 nan 8.250 nan 0.000 0.497 46 Y N -0.014 120.246 120.300 -0.066 0.000 2.524 46 Y HA 0.157 4.835 4.550 0.213 0.000 0.347 46 Y C 1.078 176.436 175.900 -0.903 0.000 1.005 46 Y CA -1.365 56.546 58.100 -0.314 0.000 1.025 46 Y CB 1.472 39.830 38.460 -0.170 0.000 1.275 46 Y HN -0.166 nan 8.280 nan 0.000 0.460 47 E N 1.307 120.856 120.200 -1.085 0.000 2.097 47 E HA -0.259 4.215 4.350 0.207 0.000 0.196 47 E C 1.002 177.342 176.600 -0.434 0.000 1.000 47 E CA 2.217 57.860 56.400 -1.262 0.000 0.804 47 E CB 0.235 29.402 29.700 -0.889 0.000 0.740 47 E HN 0.695 nan 8.360 nan 0.000 0.454 48 K N 0.234 120.505 120.400 -0.216 0.000 2.032 48 K HA -0.150 4.294 4.320 0.207 0.000 0.209 48 K C 2.348 178.950 176.600 0.002 0.000 1.048 48 K CA 1.762 57.998 56.287 -0.085 0.000 0.927 48 K CB -0.318 32.123 32.500 -0.098 0.000 0.712 48 K HN 0.166 nan 8.250 nan 0.000 0.441 49 S N -0.107 115.622 115.700 0.047 0.000 2.402 49 S HA -0.166 4.428 4.470 0.207 0.000 0.229 49 S C 2.060 176.755 174.600 0.157 0.000 1.021 49 S CA 0.662 58.942 58.200 0.134 0.000 0.974 49 S CB -0.639 62.671 63.200 0.183 0.000 0.800 49 S HN 0.375 nan 8.310 nan 0.000 0.484 50 Y N 2.736 122.985 120.300 -0.086 0.000 2.114 50 Y HA -0.048 4.627 4.550 0.207 0.000 0.284 50 Y C 2.585 178.506 175.900 0.036 0.000 1.143 50 Y CA 1.697 59.765 58.100 -0.053 0.000 1.135 50 Y CB -0.337 37.989 38.460 -0.224 0.000 0.980 50 Y HN 0.115 nan 8.280 nan 0.000 0.499 51 R N -1.143 119.314 120.500 -0.071 0.000 2.092 51 R HA -0.164 4.300 4.340 0.207 0.000 0.231 51 R C 2.213 178.488 176.300 -0.041 0.000 1.119 51 R CA 1.533 57.575 56.100 -0.098 0.000 0.970 51 R CB -0.739 29.552 30.300 -0.015 0.000 0.864 51 R HN 0.411 nan 8.270 nan 0.000 0.440 52 F N 0.873 120.777 119.950 -0.075 0.000 2.069 52 F HA -0.268 4.382 4.527 0.206 0.000 0.298 52 F C 2.383 178.153 175.800 -0.049 0.000 1.113 52 F CA 2.169 60.139 58.000 -0.049 0.000 1.214 52 F CB -0.593 38.394 39.000 -0.022 0.000 0.978 52 F HN 0.073 nan 8.300 nan 0.000 0.474 53 H N -0.351 118.664 119.070 -0.090 0.000 2.319 53 H HA -0.201 4.481 4.556 0.210 0.000 0.299 53 H C 2.159 177.329 175.328 -0.263 0.000 1.092 53 H CA 2.353 58.293 56.048 -0.181 0.000 1.302 53 H CB -0.514 29.198 29.762 -0.084 0.000 1.373 53 H HN 0.317 nan 8.280 nan 0.000 0.497 54 L N -0.157 120.939 121.223 -0.212 0.000 2.043 54 L HA -0.101 4.363 4.340 0.207 0.000 0.212 54 L C 2.593 179.328 176.870 -0.224 0.000 1.075 54 L CA 2.021 56.726 54.840 -0.225 0.000 0.752 54 L CB -0.763 41.109 42.059 -0.312 0.000 0.891 54 L HN 0.519 nan 8.230 nan 0.000 0.432 55 G N -2.706 105.930 108.800 -0.272 0.000 2.650 55 G HA2 -0.117 3.967 3.960 0.207 0.000 0.214 55 G HA3 -0.117 3.967 3.960 0.207 0.000 0.214 55 G C 1.445 176.146 174.900 -0.331 0.000 1.136 55 G CA 0.086 45.035 45.100 -0.252 0.000 0.789 55 G HN 0.291 nan 8.290 nan 0.000 0.536 56 Q N -0.625 118.895 119.800 -0.468 0.000 2.462 56 Q HA 0.118 4.582 4.340 0.207 0.000 0.224 56 Q C 1.285 177.074 176.000 -0.352 0.000 0.911 56 Q CA -0.187 55.339 55.803 -0.462 0.000 0.925 56 Q CB -0.384 27.954 28.738 -0.667 0.000 1.063 56 Q HN 0.315 nan 8.270 nan 0.000 0.572 57 C N 2.948 121.966 119.300 -0.471 0.000 2.634 57 C HA 0.048 4.633 4.460 0.207 0.000 0.418 57 C C 1.484 176.407 174.990 -0.112 0.000 1.373 57 C CA 0.099 58.898 59.018 -0.366 0.000 1.756 57 C CB -0.036 27.399 27.740 -0.509 0.000 2.589 57 C HN 0.362 nan 8.230 nan 0.000 0.602 58 Q N 3.241 123.059 119.800 0.030 0.000 2.282 58 Q HA 0.098 4.562 4.340 0.207 0.000 0.206 58 Q C -0.208 175.868 176.000 0.128 0.000 0.878 58 Q CA 0.241 56.076 55.803 0.053 0.000 0.944 58 Q CB 0.157 28.920 28.738 0.042 0.000 1.100 58 Q HN 0.824 nan 8.270 nan 0.000 0.509 59 W N 1.305 122.537 121.300 -0.114 0.000 2.216 59 W HA 0.159 4.945 4.660 0.211 0.000 0.326 59 W C 1.218 177.513 176.519 -0.374 0.000 1.319 59 W CA -0.167 57.095 57.345 -0.139 0.000 1.213 59 W CB 0.591 30.047 29.460 -0.007 0.000 1.171 59 W HN -0.142 nan 8.180 nan 0.000 0.557 60 R N 1.783 122.096 120.500 -0.311 0.000 2.600 60 R HA 0.101 4.565 4.340 0.207 0.000 0.392 60 R C -0.399 175.570 176.300 -0.551 0.000 1.032 60 R CA -0.098 55.480 56.100 -0.869 0.000 1.139 60 R CB 0.250 30.208 30.300 -0.570 0.000 1.400 60 R HN 0.799 nan 8.270 nan 0.000 0.566 61 Q N -1.346 118.334 119.800 -0.201 0.000 2.829 61 Q HA 0.438 4.903 4.340 0.207 0.000 0.296 61 Q C -3.155 172.731 176.000 -0.189 0.000 0.893 61 Q CA -1.795 53.904 55.803 -0.173 0.000 0.772 61 Q CB 1.608 30.183 28.738 -0.272 0.000 1.489 61 Q HN -0.249 nan 8.270 nan 0.000 0.420 62 P HA 0.203 nan 4.420 nan 0.000 0.271 62 P C -2.402 174.494 177.300 -0.674 0.000 1.233 62 P CA -0.632 62.177 63.100 -0.484 0.000 0.789 62 P CB -0.240 31.184 31.700 -0.460 0.000 0.951 63 P HA 0.231 nan 4.420 nan 0.000 0.277 63 P C 0.324 177.315 177.300 -0.515 0.000 1.276 63 P CA 0.436 63.055 63.100 -0.803 0.000 0.788 63 P CB 0.097 31.155 31.700 -1.070 0.000 1.114 64 G N -0.817 107.712 108.800 -0.452 0.000 2.725 64 G HA2 -0.175 3.910 3.960 0.207 0.000 0.220 64 G HA3 -0.175 3.910 3.960 0.207 0.000 0.220 64 G C -0.920 173.976 174.900 -0.008 0.000 1.357 64 G CA -0.422 44.575 45.100 -0.171 0.000 0.866 64 G HN 0.797 nan 8.290 nan 0.000 0.548 65 K N 0.580 120.979 120.400 -0.003 0.000 2.227 65 K HA 0.356 4.801 4.320 0.207 0.000 0.280 65 K C 0.363 176.841 176.600 -0.202 0.000 1.041 65 K CA -0.338 55.924 56.287 -0.041 0.000 0.905 65 K CB 0.736 33.257 32.500 0.035 0.000 1.068 65 K HN 0.531 nan 8.250 nan 0.000 0.470 66 E N 6.078 126.034 120.200 -0.407 0.000 1.881 66 E HA -0.008 4.466 4.350 0.207 0.000 0.264 66 E C 0.785 177.331 176.600 -0.090 0.000 1.243 66 E CA -0.078 56.007 56.400 -0.524 0.000 0.965 66 E CB 0.064 29.460 29.700 -0.507 0.000 1.055 66 E HN 0.632 nan 8.360 nan 0.000 0.412 67 I N 2.092 122.711 120.570 0.082 0.000 3.793 67 I HA 0.205 4.499 4.170 0.207 0.000 0.315 67 I C -0.376 175.981 176.117 0.400 0.000 1.275 67 I CA -0.138 61.329 61.300 0.277 0.000 1.214 67 I CB 0.082 38.351 38.000 0.448 0.000 1.018 67 I HN 0.284 nan 8.210 nan 0.000 0.439 68 Y N 1.445 121.863 120.300 0.197 0.000 2.482 68 Y HA 0.679 5.353 4.550 0.207 0.000 0.334 68 Y C -1.359 174.640 175.900 0.165 0.000 1.091 68 Y CA -1.102 57.153 58.100 0.258 0.000 1.027 68 Y CB 1.310 40.080 38.460 0.517 0.000 1.306 68 Y HN 0.097 nan 8.280 nan 0.000 0.446 69 R N 4.921 125.233 120.500 -0.313 0.000 2.518 69 R HA 0.443 4.908 4.340 0.207 0.000 0.287 69 R C -2.266 173.813 176.300 -0.369 0.000 1.135 69 R CA -0.776 55.203 56.100 -0.202 0.000 0.967 69 R CB 1.197 31.448 30.300 -0.081 0.000 1.212 69 R HN 0.693 nan 8.270 nan 0.000 0.422 70 K N 3.527 123.803 120.400 -0.207 0.000 2.581 70 K HA 0.437 4.881 4.320 0.207 0.000 0.249 70 K C -0.567 176.048 176.600 0.024 0.000 0.966 70 K CA 0.021 56.254 56.287 -0.089 0.000 0.811 70 K CB 1.439 33.904 32.500 -0.058 0.000 1.223 70 K HN 0.736 nan 8.250 nan 0.000 0.438 71 S N 2.510 118.223 115.700 0.021 0.000 3.927 71 S HA -0.293 4.301 4.470 0.207 0.000 0.618 71 S C 0.479 175.104 174.600 0.042 0.000 2.201 71 S CA 1.913 60.135 58.200 0.037 0.000 4.160 71 S CB -0.997 62.233 63.200 0.051 0.000 0.266 71 S HN 1.040 nan 8.310 nan 0.000 0.760 72 N N 1.974 120.708 118.700 0.057 0.000 2.295 72 N HA 0.212 5.076 4.740 0.207 0.000 0.221 72 N C -0.228 175.321 175.510 0.065 0.000 1.129 72 N CA -0.012 53.077 53.050 0.064 0.000 0.836 72 N CB -0.330 38.202 38.487 0.075 0.000 1.040 72 N HN 0.483 nan 8.380 nan 0.000 0.494 73 I N 1.779 122.389 120.570 0.066 0.000 2.321 73 I HA 0.259 4.553 4.170 0.207 0.000 0.291 73 I C 0.326 176.520 176.117 0.128 0.000 0.998 73 I CA -0.462 60.867 61.300 0.049 0.000 1.227 73 I CB 1.036 39.049 38.000 0.021 0.000 1.368 73 I HN 0.159 nan 8.210 nan 0.000 0.466 74 S N 6.010 121.781 115.700 0.117 0.000 2.632 74 S HA 0.826 5.420 4.470 0.207 0.000 0.289 74 S C -0.931 173.790 174.600 0.202 0.000 1.115 74 S CA -0.679 57.651 58.200 0.217 0.000 0.889 74 S CB 2.506 65.810 63.200 0.173 0.000 1.116 74 S HN 0.202 nan 8.310 nan 0.000 0.486 75 V N 2.231 122.293 119.914 0.247 0.000 2.487 75 V HA 0.460 4.704 4.120 0.207 0.000 0.298 75 V C -1.253 174.915 176.094 0.124 0.000 1.028 75 V CA -0.593 61.778 62.300 0.118 0.000 0.860 75 V CB 1.218 32.951 31.823 -0.150 0.000 0.991 75 V HN 0.979 nan 8.190 nan 0.000 0.427 76 H N 2.247 121.336 119.070 0.032 0.000 2.488 76 H HA 0.401 5.081 4.556 0.207 0.000 0.322 76 H C -0.014 175.301 175.328 -0.022 0.000 1.078 76 H CA -0.284 55.770 56.048 0.009 0.000 1.260 76 H CB 1.266 30.989 29.762 -0.064 0.000 1.425 76 H HN 0.716 nan 8.280 nan 0.000 0.471 77 E N 3.325 123.556 120.200 0.051 0.000 2.229 77 E HA 0.364 4.838 4.350 0.207 0.000 0.283 77 E C -1.175 175.366 176.600 -0.098 0.000 1.030 77 E CA -0.562 55.764 56.400 -0.123 0.000 0.836 77 E CB 0.561 30.316 29.700 0.092 0.000 1.068 77 E HN 0.315 nan 8.360 nan 0.000 0.401 78 V N 5.444 125.277 119.914 -0.136 0.000 2.462 78 V HA 0.088 4.332 4.120 0.207 0.000 0.288 78 V C -0.410 175.786 176.094 0.169 0.000 1.020 78 V CA -0.991 61.310 62.300 0.001 0.000 0.857 78 V CB 1.489 33.303 31.823 -0.016 0.000 1.013 78 V HN 0.751 nan 8.190 nan 0.000 0.431 79 D N 3.598 124.136 120.400 0.230 0.000 2.371 79 D HA 0.142 4.906 4.640 0.207 0.000 0.256 79 D C 1.350 177.851 176.300 0.335 0.000 1.193 79 D CA 0.735 54.886 54.000 0.250 0.000 0.881 79 D CB 2.156 43.063 40.800 0.179 0.000 1.143 79 D HN 0.635 nan 8.370 nan 0.000 0.473 80 G N 4.072 113.120 108.800 0.413 0.000 2.471 80 G HA2 -0.259 3.825 3.960 0.207 0.000 0.219 80 G HA3 -0.259 3.825 3.960 0.207 0.000 0.219 80 G C 1.380 176.433 174.900 0.255 0.000 1.125 80 G CA 0.528 45.884 45.100 0.427 0.000 0.775 80 G HN 0.542 nan 8.290 nan 0.000 0.548 81 K N 0.347 120.860 120.400 0.189 0.000 2.155 81 K HA -0.071 4.374 4.320 0.207 0.000 0.203 81 K C 1.317 177.945 176.600 0.047 0.000 1.052 81 K CA 1.387 57.739 56.287 0.108 0.000 0.948 81 K CB 0.018 32.566 32.500 0.080 0.000 0.728 81 K HN 0.099 nan 8.250 nan 0.000 0.448 82 D N -0.464 119.943 120.400 0.011 0.000 2.333 82 D HA -0.016 4.748 4.640 0.207 0.000 0.208 82 D C 0.125 176.150 176.300 -0.458 0.000 0.984 82 D CA 0.722 54.596 54.000 -0.210 0.000 0.873 82 D CB 0.306 40.945 40.800 -0.269 0.000 0.935 82 D HN 0.330 nan 8.370 nan 0.000 0.521 83 H N -0.044 119.087 119.070 0.101 0.000 2.716 83 H HA 0.160 4.840 4.556 0.206 0.000 0.230 83 H C 1.147 176.560 175.328 0.142 0.000 1.401 83 H CA -0.203 55.917 56.048 0.121 0.000 1.168 83 H CB 0.884 30.702 29.762 0.094 0.000 1.935 83 H HN 0.001 nan 8.280 nan 0.000 0.538 84 K N 0.981 121.483 120.400 0.170 0.000 2.034 84 K HA -0.129 4.315 4.320 0.207 0.000 0.214 84 K C 1.593 178.267 176.600 0.122 0.000 1.051 84 K CA 1.358 57.728 56.287 0.137 0.000 0.931 84 K CB 0.203 32.766 32.500 0.105 0.000 0.715 84 K HN 0.195 nan 8.250 nan 0.000 0.446 85 I N 0.316 120.969 120.570 0.137 0.000 2.202 85 I HA -0.262 4.032 4.170 0.207 0.000 0.242 85 I C 2.372 178.535 176.117 0.076 0.000 1.091 85 I CA 1.309 62.669 61.300 0.099 0.000 1.368 85 I CB -1.134 36.918 38.000 0.087 0.000 1.058 85 I HN 0.282 nan 8.210 nan 0.000 0.410 86 Y N 1.623 121.935 120.300 0.019 0.000 2.081 86 Y HA -0.331 4.346 4.550 0.211 0.000 0.280 86 Y C 2.967 178.764 175.900 -0.172 0.000 1.163 86 Y CA 2.054 60.133 58.100 -0.035 0.000 1.135 86 Y CB -0.520 38.002 38.460 0.105 0.000 0.970 86 Y HN 0.158 nan 8.280 nan 0.000 0.498 87 C N 0.474 119.716 119.300 -0.098 0.000 2.425 87 C HA -0.204 4.380 4.460 0.207 0.000 0.277 87 C C 2.610 177.332 174.990 -0.446 0.000 1.280 87 C CA 1.405 60.109 59.018 -0.523 0.000 1.744 87 C CB -1.205 26.237 27.740 -0.498 0.000 1.989 87 C HN 0.646 nan 8.230 nan 0.000 0.491 88 Q N 0.683 120.387 119.800 -0.159 0.000 2.084 88 Q HA -0.162 4.302 4.340 0.207 0.000 0.202 88 Q C 1.953 177.870 176.000 -0.138 0.000 0.978 88 Q CA 1.353 57.137 55.803 -0.032 0.000 0.844 88 Q CB -0.232 28.598 28.738 0.154 0.000 0.898 88 Q HN 0.655 nan 8.270 nan 0.000 0.426 89 N N 0.769 119.357 118.700 -0.186 0.000 2.120 89 N HA -0.159 4.706 4.740 0.207 0.000 0.188 89 N C 1.670 176.960 175.510 -0.367 0.000 1.024 89 N CA 0.823 53.753 53.050 -0.201 0.000 0.852 89 N CB -0.353 38.013 38.487 -0.202 0.000 1.003 89 N HN 0.142 nan 8.380 nan 0.000 0.424 90 L N 0.737 121.630 121.223 -0.550 0.000 2.012 90 L HA -0.129 4.335 4.340 0.207 0.000 0.210 90 L C 2.058 178.614 176.870 -0.523 0.000 1.073 90 L CA 1.631 56.092 54.840 -0.633 0.000 0.748 90 L CB -0.790 40.727 42.059 -0.904 0.000 0.891 90 L HN 0.153 nan 8.230 nan 0.000 0.431 91 C N -0.726 118.297 119.300 -0.462 0.000 2.422 91 C HA -0.100 4.484 4.460 0.207 0.000 0.279 91 C C 2.722 177.493 174.990 -0.365 0.000 1.305 91 C CA 0.706 59.536 59.018 -0.314 0.000 1.757 91 C CB -1.126 26.500 27.740 -0.190 0.000 1.962 91 C HN 0.588 nan 8.230 nan 0.000 0.499 92 L N 0.032 120.936 121.223 -0.532 0.000 2.056 92 L HA -0.127 4.337 4.340 0.207 0.000 0.207 92 L C 2.569 179.074 176.870 -0.610 0.000 1.078 92 L CA 0.880 55.176 54.840 -0.905 0.000 0.749 92 L CB -0.700 40.386 42.059 -1.622 0.000 0.901 92 L HN 0.291 nan 8.230 nan 0.000 0.433 93 L N 0.478 121.500 121.223 -0.334 0.000 1.989 93 L HA -0.200 4.264 4.340 0.207 0.000 0.211 93 L C 2.622 179.420 176.870 -0.119 0.000 1.071 93 L CA 2.252 57.018 54.840 -0.122 0.000 0.749 93 L CB -0.910 41.088 42.059 -0.101 0.000 0.890 93 L HN 0.157 nan 8.230 nan 0.000 0.431 94 A N -0.772 121.987 122.820 -0.102 0.000 1.933 94 A HA -0.246 4.199 4.320 0.207 0.000 0.218 94 A C 2.302 179.854 177.584 -0.053 0.000 1.175 94 A CA 1.849 53.925 52.037 0.066 0.000 0.628 94 A CB -0.661 18.437 19.000 0.162 0.000 0.814 94 A HN 0.448 nan 8.150 nan 0.000 0.444 95 K N 0.207 120.486 120.400 -0.201 0.000 2.280 95 K HA 0.036 4.481 4.320 0.207 0.000 0.202 95 K C 1.439 177.872 176.600 -0.278 0.000 1.047 95 K CA 0.942 57.084 56.287 -0.242 0.000 0.942 95 K CB -0.703 31.603 32.500 -0.324 0.000 0.739 95 K HN 0.511 nan 8.250 nan 0.000 0.457 96 L N -0.566 120.370 121.223 -0.477 0.000 2.353 96 L HA -0.070 4.394 4.340 0.207 0.000 0.220 96 L C 0.693 177.023 176.870 -0.900 0.000 1.133 96 L CA 0.767 55.145 54.840 -0.770 0.000 0.798 96 L CB -0.124 41.256 42.059 -1.131 0.000 0.922 96 L HN 0.106 nan 8.230 nan 0.000 0.445 97 F N -1.375 118.547 119.950 -0.046 0.000 2.781 97 F HA 0.346 5.004 4.527 0.218 0.000 0.322 97 F C 0.096 175.988 175.800 0.154 0.000 1.108 97 F CA -0.432 57.474 58.000 -0.158 0.000 1.179 97 F CB 0.234 38.843 39.000 -0.653 0.000 1.072 97 F HN -0.235 nan 8.300 nan 0.000 0.545 98 L N 0.148 121.456 121.223 0.141 0.000 2.385 98 L HA 0.356 4.820 4.340 0.207 0.000 0.273 98 L C 0.727 177.278 176.870 -0.531 0.000 0.990 98 L CA -0.504 54.256 54.840 -0.134 0.000 0.821 98 L CB 2.137 44.102 42.059 -0.156 0.000 1.279 98 L HN -0.116 nan 8.230 nan 0.000 0.412 99 D N 0.427 120.376 120.400 -0.751 0.000 2.234 99 D HA -0.068 4.697 4.640 0.207 0.000 0.205 99 D C 0.353 176.477 176.300 -0.294 0.000 0.962 99 D CA 1.219 54.626 54.000 -0.990 0.000 0.855 99 D CB 0.337 40.771 40.800 -0.610 0.000 0.951 99 D HN 0.706 nan 8.370 nan 0.000 0.500 103 L N 2.588 123.685 121.223 -0.209 0.000 2.578 103 L HA 0.097 4.561 4.340 0.207 0.000 0.279 103 L C 1.916 178.462 176.870 -0.541 0.000 1.227 103 L CA -0.407 54.143 54.840 -0.483 0.000 0.900 103 L CB 0.001 41.499 42.059 -0.934 0.000 1.144 103 L HN 0.913 nan 8.230 nan 0.000 0.496 104 Y N 2.165 122.170 120.300 -0.491 0.000 2.352 104 Y HA -0.207 4.466 4.550 0.205 0.000 0.292 104 Y C 1.878 177.645 175.900 -0.222 0.000 1.136 104 Y CA 0.660 58.564 58.100 -0.326 0.000 1.227 104 Y CB -0.684 37.590 38.460 -0.310 0.000 0.991 104 Y HN 0.518 nan 8.280 nan 0.000 0.545 105 F N 0.024 119.578 119.950 -0.660 0.000 2.615 105 F HA 0.174 4.819 4.527 0.196 0.000 0.297 105 F C 0.508 176.224 175.800 -0.140 0.000 1.124 105 F CA -0.230 57.490 58.000 -0.467 0.000 1.451 105 F CB -0.552 38.064 39.000 -0.639 0.000 1.103 105 F HN 0.004 nan 8.300 nan 0.000 0.569 106 D N 1.723 122.005 120.400 -0.196 0.000 2.631 106 D HA 0.125 4.889 4.640 0.207 0.000 0.227 106 D C 1.191 177.625 176.300 0.223 0.000 1.146 106 D CA 0.030 54.065 54.000 0.059 0.000 1.009 106 D CB 0.459 41.233 40.800 -0.043 0.000 1.057 106 D HN 0.177 nan 8.370 nan 0.000 0.509 107 V N 0.208 120.289 119.914 0.277 0.000 3.590 107 V HA 0.056 4.300 4.120 0.207 0.000 0.265 107 V C 1.903 178.287 176.094 0.483 0.000 1.239 107 V CA 0.191 62.776 62.300 0.475 0.000 1.117 107 V CB -0.026 31.994 31.823 0.328 0.000 0.818 107 V HN 0.277 nan 8.190 nan 0.000 0.451 108 E N 2.140 122.512 120.200 0.287 0.000 2.153 108 E HA -0.128 4.346 4.350 0.207 0.000 0.194 108 E C -0.549 176.122 176.600 0.118 0.000 0.988 108 E CA 1.301 57.819 56.400 0.196 0.000 0.811 108 E CB -2.224 27.553 29.700 0.128 0.000 0.746 108 E HN 0.543 nan 8.360 nan 0.000 0.466 109 P HA 0.056 nan 4.420 nan 0.000 0.239 109 P C -0.483 176.562 177.300 -0.426 0.000 1.184 109 P CA 0.624 63.578 63.100 -0.243 0.000 0.760 109 P CB -0.278 31.149 31.700 -0.455 0.000 0.884 110 F N -1.912 118.033 119.950 -0.008 0.000 2.579 110 F HA 0.479 5.131 4.527 0.208 0.000 0.324 110 F C 0.171 175.861 175.800 -0.184 0.000 1.058 110 F CA -1.345 56.537 58.000 -0.196 0.000 0.944 110 F CB 1.427 40.104 39.000 -0.538 0.000 1.245 110 F HN -0.448 nan 8.300 nan 0.000 0.477 111 V N 2.709 122.584 119.914 -0.065 0.000 2.715 111 V HA 0.615 4.860 4.120 0.207 0.000 0.310 111 V C -1.486 174.386 176.094 -0.371 0.000 1.054 111 V CA -0.794 61.451 62.300 -0.091 0.000 0.928 111 V CB 1.666 33.472 31.823 -0.029 0.000 1.007 111 V HN 0.580 nan 8.190 nan 0.000 0.437 112 F N 5.435 125.251 119.950 -0.224 0.000 2.507 112 F HA 0.602 5.253 4.527 0.207 0.000 0.325 112 F C -0.911 174.577 175.800 -0.519 0.000 1.116 112 F CA -0.477 57.416 58.000 -0.177 0.000 0.930 112 F CB 1.857 40.834 39.000 -0.039 0.000 1.146 112 F HN 0.407 nan 8.300 nan 0.000 0.447 113 Y N 4.197 124.382 120.300 -0.192 0.000 2.356 113 Y HA 0.482 5.156 4.550 0.207 0.000 0.334 113 Y C -0.420 175.383 175.900 -0.161 0.000 0.958 113 Y CA -1.018 56.872 58.100 -0.350 0.000 1.196 113 Y CB 0.859 38.751 38.460 -0.946 0.000 1.137 113 Y HN 0.219 nan 8.280 nan 0.000 0.485 114 I N 5.376 125.985 120.570 0.066 0.000 2.321 114 I HA 0.211 4.505 4.170 0.207 0.000 0.291 114 I C -0.476 175.668 176.117 0.045 0.000 0.998 114 I CA -1.034 60.327 61.300 0.101 0.000 1.227 114 I CB 1.104 39.175 38.000 0.118 0.000 1.368 114 I HN 0.424 nan 8.210 nan 0.000 0.466 115 L N 7.866 129.083 121.223 -0.010 0.000 2.289 115 L HA 0.683 5.147 4.340 0.207 0.000 0.285 115 L C 0.218 176.985 176.870 -0.172 0.000 1.049 115 L CA 0.395 55.174 54.840 -0.102 0.000 0.804 115 L CB 1.293 43.258 42.059 -0.156 0.000 1.195 115 L HN 0.832 nan 8.230 nan 0.000 0.428 116 T N 0.784 115.251 114.554 -0.145 0.000 2.903 116 T HA 0.567 5.041 4.350 0.207 0.000 0.299 116 T C -0.518 174.104 174.700 -0.130 0.000 1.093 116 T CA -0.846 61.169 62.100 -0.141 0.000 1.002 116 T CB 1.353 70.209 68.868 -0.020 0.000 1.127 116 T HN 0.659 nan 8.240 nan 0.000 0.488 117 E N 1.021 121.168 120.200 -0.088 0.000 2.175 117 E HA 0.567 5.041 4.350 0.207 0.000 0.278 117 E C -0.927 175.767 176.600 0.156 0.000 0.969 117 E CA -0.872 55.541 56.400 0.022 0.000 0.796 117 E CB 1.734 31.468 29.700 0.056 0.000 1.104 117 E HN 0.497 nan 8.360 nan 0.000 0.395 118 V N 4.305 124.301 119.914 0.137 0.000 2.435 118 V HA 0.260 4.504 4.120 0.207 0.000 0.290 118 V C -0.105 176.089 176.094 0.167 0.000 1.030 118 V CA -0.496 61.901 62.300 0.161 0.000 0.881 118 V CB 1.396 33.280 31.823 0.101 0.000 0.983 118 V HN 0.751 nan 8.190 nan 0.000 0.445 119 D N 3.852 124.383 120.400 0.218 0.000 2.801 119 D HA 0.382 5.146 4.640 0.207 0.000 0.277 119 D C 0.834 177.219 176.300 0.141 0.000 1.125 119 D CA -0.898 53.198 54.000 0.160 0.000 1.102 119 D CB 0.815 41.701 40.800 0.144 0.000 1.400 119 D HN -0.033 nan 8.370 nan 0.000 0.601 120 R N -0.928 119.638 120.500 0.109 0.000 2.117 120 R HA -0.072 4.392 4.340 0.207 0.000 0.243 120 R C 1.995 178.349 176.300 0.090 0.000 1.143 120 R CA 1.728 57.876 56.100 0.080 0.000 0.968 120 R CB -0.524 29.813 30.300 0.063 0.000 0.863 120 R HN 0.418 nan 8.270 nan 0.000 0.444 121 Q N -1.158 118.737 119.800 0.159 0.000 2.123 121 Q HA 0.207 4.671 4.340 0.207 0.000 0.199 121 Q C 0.936 176.988 176.000 0.086 0.000 0.966 121 Q CA 1.372 57.280 55.803 0.176 0.000 0.845 121 Q CB 0.023 28.957 28.738 0.326 0.000 0.907 121 Q HN 0.396 nan 8.270 nan 0.000 0.439 122 G N -1.053 107.805 108.800 0.096 0.000 2.345 122 G HA2 0.417 4.501 3.960 0.207 0.000 0.285 122 G HA3 0.417 4.501 3.960 0.207 0.000 0.285 122 G C -1.755 173.099 174.900 -0.076 0.000 1.297 122 G CA -0.437 44.594 45.100 -0.115 0.000 0.875 122 G HN 0.242 nan 8.290 nan 0.000 0.506 123 A N 0.135 122.894 122.820 -0.102 0.000 2.253 123 A HA 0.735 5.180 4.320 0.207 0.000 0.316 123 A C -0.632 176.949 177.584 -0.005 0.000 1.327 123 A CA -0.329 51.709 52.037 0.002 0.000 0.917 123 A CB 0.027 19.023 19.000 -0.007 0.000 1.162 123 A HN 0.754 nan 8.150 nan 0.000 0.535 124 H N 1.826 120.980 119.070 0.140 0.000 2.552 124 H HA 0.349 5.029 4.556 0.206 0.000 0.311 124 H C 0.133 175.422 175.328 -0.065 0.000 1.071 124 H CA -0.308 55.792 56.048 0.086 0.000 1.307 124 H CB 1.171 31.015 29.762 0.136 0.000 1.416 124 H HN 0.728 nan 8.280 nan 0.000 0.464 125 I N 4.228 124.803 120.570 0.008 0.000 2.668 125 I HA -0.112 4.183 4.170 0.207 0.000 0.285 125 I C 0.082 175.990 176.117 -0.349 0.000 1.168 125 I CA 0.280 61.510 61.300 -0.116 0.000 1.424 125 I CB 0.390 38.356 38.000 -0.057 0.000 1.377 125 I HN 0.497 nan 8.210 nan 0.000 0.560 126 V N 6.864 126.467 119.914 -0.518 0.000 2.788 126 V HA 0.435 4.679 4.120 0.207 0.000 0.241 126 V C 0.925 176.725 176.094 -0.490 0.000 1.083 126 V CA 1.023 62.771 62.300 -0.920 0.000 1.103 126 V CB 0.164 31.300 31.823 -1.145 0.000 0.800 126 V HN 0.999 nan 8.190 nan 0.000 0.476 127 G N -1.185 107.462 108.800 -0.255 0.000 2.428 127 G HA2 0.516 4.600 3.960 0.207 0.000 0.304 127 G HA3 0.516 4.600 3.960 0.207 0.000 0.304 127 G C -1.894 173.067 174.900 0.102 0.000 1.303 127 G CA 0.060 45.122 45.100 -0.063 0.000 0.825 127 G HN 0.396 nan 8.290 nan 0.000 0.484 128 Y N -1.571 118.717 120.300 -0.020 0.000 2.702 128 Y HA 0.757 5.431 4.550 0.207 0.000 0.336 128 Y C -1.669 174.331 175.900 0.166 0.000 1.203 128 Y CA -1.991 56.131 58.100 0.037 0.000 1.072 128 Y CB 1.123 39.603 38.460 0.035 0.000 1.327 128 Y HN 1.312 nan 8.280 nan 0.000 0.456 129 F N 0.826 120.688 119.950 -0.146 0.000 2.588 129 F HA 0.904 5.555 4.527 0.206 0.000 0.314 129 F C -0.801 175.080 175.800 0.135 0.000 1.069 129 F CA -0.823 56.999 58.000 -0.298 0.000 0.931 129 F CB 1.958 40.849 39.000 -0.181 0.000 1.260 129 F HN 0.708 nan 8.300 nan 0.000 0.465 130 S N 1.696 117.492 115.700 0.161 0.000 2.638 130 S HA 0.663 5.257 4.470 0.207 0.000 0.298 130 S C -1.105 173.620 174.600 0.208 0.000 1.111 130 S CA -0.865 57.346 58.200 0.018 0.000 1.027 130 S CB 1.874 64.940 63.200 -0.224 0.000 1.064 130 S HN 0.960 nan 8.310 nan 0.000 0.525 131 K N 0.997 121.504 120.400 0.179 0.000 2.565 131 K HA 0.262 4.706 4.320 0.207 0.000 0.249 131 K C -1.154 175.581 176.600 0.225 0.000 0.958 131 K CA -0.289 56.164 56.287 0.277 0.000 0.806 131 K CB 1.558 34.274 32.500 0.359 0.000 1.194 131 K HN 0.811 nan 8.250 nan 0.000 0.434 132 E N 3.078 123.368 120.200 0.149 0.000 2.480 132 E HA -0.063 4.411 4.350 0.207 0.000 0.258 132 E C 0.349 176.909 176.600 -0.067 0.000 0.984 132 E CA 0.339 56.632 56.400 -0.178 0.000 0.930 132 E CB 0.843 30.424 29.700 -0.198 0.000 0.936 132 E HN 0.432 nan 8.360 nan 0.000 0.466 133 K N 2.066 122.405 120.400 -0.103 0.000 2.074 133 K HA -0.146 4.298 4.320 0.207 0.000 0.209 133 K C 0.149 176.740 176.600 -0.016 0.000 1.048 133 K CA 1.184 57.463 56.287 -0.013 0.000 0.926 133 K CB 0.136 32.624 32.500 -0.019 0.000 0.713 133 K HN 0.396 nan 8.250 nan 0.000 0.444 134 E N 0.636 120.795 120.200 -0.068 0.000 2.220 134 E HA 0.128 4.602 4.350 0.207 0.000 0.256 134 E C -1.451 175.117 176.600 -0.054 0.000 0.881 134 E CA -0.181 56.195 56.400 -0.041 0.000 0.766 134 E CB 1.953 31.631 29.700 -0.037 0.000 1.187 134 E HN -0.108 nan 8.360 nan 0.000 0.419 135 S N 4.202 119.889 115.700 -0.021 0.000 2.410 135 S HA 0.281 4.876 4.470 0.207 0.000 0.304 135 S C -1.203 173.394 174.600 -0.006 0.000 1.095 135 S CA -1.434 56.757 58.200 -0.014 0.000 1.089 135 S CB 0.596 63.801 63.200 0.009 0.000 0.968 135 S HN 0.191 nan 8.310 nan 0.000 0.480 136 P HA -0.066 nan 4.420 nan 0.000 0.218 136 P C 0.162 177.465 177.300 0.004 0.000 1.148 136 P CA 1.133 64.231 63.100 -0.002 0.000 0.822 136 P CB 0.082 31.780 31.700 -0.003 0.000 0.784 137 D N -1.256 119.149 120.400 0.009 0.000 2.340 137 D HA 0.175 4.939 4.640 0.207 0.000 0.217 137 D C 1.262 177.569 176.300 0.011 0.000 1.081 137 D CA 0.589 54.595 54.000 0.011 0.000 0.842 137 D CB -0.125 40.684 40.800 0.014 0.000 0.934 137 D HN 0.201 nan 8.370 nan 0.000 0.511 138 G N 1.754 110.561 108.800 0.012 0.000 2.176 138 G HA2 -0.265 3.820 3.960 0.207 0.000 0.252 138 G HA3 -0.265 3.820 3.960 0.207 0.000 0.252 138 G C -0.044 174.864 174.900 0.013 0.000 1.024 138 G CA -0.429 44.680 45.100 0.015 0.000 0.755 138 G HN 0.186 nan 8.290 nan 0.000 0.507 139 N N 0.910 119.619 118.700 0.015 0.000 2.470 139 N HA 0.256 5.120 4.740 0.207 0.000 0.268 139 N C 1.186 176.701 175.510 0.008 0.000 1.136 139 N CA 0.139 53.195 53.050 0.011 0.000 0.961 139 N CB 0.976 39.480 38.487 0.030 0.000 1.067 139 N HN 0.548 nan 8.380 nan 0.000 0.468 140 N N 0.622 119.299 118.700 -0.039 0.000 2.280 140 N HA 0.036 4.900 4.740 0.207 0.000 0.192 140 N C -0.566 174.909 175.510 -0.058 0.000 1.109 140 N CA 0.038 53.048 53.050 -0.066 0.000 0.855 140 N CB 0.615 38.992 38.487 -0.183 0.000 0.974 140 N HN 0.153 nan 8.380 nan 0.000 0.482 141 V N -0.004 119.894 119.914 -0.027 0.000 2.808 141 V HA 0.641 4.885 4.120 0.207 0.000 0.308 141 V C 0.256 176.399 176.094 0.082 0.000 1.099 141 V CA -0.489 61.837 62.300 0.044 0.000 0.920 141 V CB 1.631 33.406 31.823 -0.079 0.000 1.014 141 V HN 0.212 nan 8.190 nan 0.000 0.425 142 A N 2.656 125.562 122.820 0.144 0.000 1.887 142 A HA 0.311 4.755 4.320 0.207 0.000 0.210 142 A C 0.710 178.317 177.584 0.038 0.000 1.221 142 A CA 0.700 52.813 52.037 0.127 0.000 0.635 142 A CB 0.081 19.227 19.000 0.242 0.000 0.881 142 A HN 0.728 nan 8.150 nan 0.000 0.456 143 C N -0.920 118.380 119.300 -0.001 0.000 2.698 143 C HA 0.756 5.340 4.460 0.207 0.000 0.309 143 C C -0.498 174.389 174.990 -0.172 0.000 1.186 143 C CA -0.765 58.206 59.018 -0.078 0.000 1.474 143 C CB 0.892 28.590 27.740 -0.070 0.000 2.020 143 C HN 0.578 nan 8.230 nan 0.000 0.474 144 I N 2.998 123.455 120.570 -0.188 0.000 2.647 144 I HA 0.856 5.150 4.170 0.207 0.000 0.295 144 I C -1.715 174.246 176.117 -0.261 0.000 1.078 144 I CA -0.628 60.516 61.300 -0.261 0.000 1.048 144 I CB 1.560 39.482 38.000 -0.130 0.000 1.239 144 I HN 0.711 nan 8.210 nan 0.000 0.421 145 L N 6.175 127.205 121.223 -0.321 0.000 2.526 145 L HA 0.598 5.062 4.340 0.207 0.000 0.263 145 L C -1.452 175.347 176.870 -0.119 0.000 0.943 145 L CA 0.207 54.947 54.840 -0.166 0.000 0.859 145 L CB 2.441 44.468 42.059 -0.053 0.000 1.313 145 L HN 0.593 nan 8.230 nan 0.000 0.406 146 T N 5.358 119.846 114.554 -0.109 0.000 2.779 146 T HA 0.546 5.021 4.350 0.207 0.000 0.280 146 T C -0.040 174.547 174.700 -0.188 0.000 0.987 146 T CA -0.399 61.645 62.100 -0.093 0.000 0.966 146 T CB 0.920 69.785 68.868 -0.004 0.000 0.933 146 T HN 0.535 nan 8.240 nan 0.000 0.442 147 L N 5.370 126.466 121.223 -0.212 0.000 2.490 147 L HA 0.109 4.573 4.340 0.207 0.000 0.274 147 L C -1.170 175.503 176.870 -0.328 0.000 1.201 147 L CA -1.505 53.105 54.840 -0.384 0.000 0.869 147 L CB 0.417 42.322 42.059 -0.256 0.000 1.123 147 L HN 0.436 nan 8.230 nan 0.000 0.484 148 P HA -0.191 nan 4.420 nan 0.000 0.217 148 P C -1.290 175.901 177.300 -0.182 0.000 1.158 148 P CA 1.464 64.398 63.100 -0.276 0.000 0.887 148 P CB -0.814 30.744 31.700 -0.238 0.000 0.792 149 P HA -0.139 nan 4.420 nan 0.000 0.226 149 P C 0.562 177.589 177.300 -0.454 0.000 1.146 149 P CA 1.486 64.327 63.100 -0.432 0.000 0.773 149 P CB -0.452 30.736 31.700 -0.853 0.000 0.772 150 Y N -1.067 119.120 120.300 -0.188 0.000 2.467 150 Y HA 0.247 4.921 4.550 0.206 0.000 0.250 150 Y C 1.562 177.468 175.900 0.009 0.000 1.155 150 Y CA -0.433 57.642 58.100 -0.042 0.000 1.249 150 Y CB -0.029 38.431 38.460 0.000 0.000 1.146 150 Y HN -0.040 nan 8.280 nan 0.000 0.524 151 Q N 0.687 120.531 119.800 0.073 0.000 2.443 151 Q HA 0.184 4.648 4.340 0.207 0.000 0.232 151 Q C 0.176 176.192 176.000 0.026 0.000 1.026 151 Q CA -0.261 55.576 55.803 0.056 0.000 0.924 151 Q CB 0.341 29.107 28.738 0.048 0.000 1.256 151 Q HN 0.255 nan 8.270 nan 0.000 0.519 152 R N 0.620 121.127 120.500 0.010 0.000 3.422 152 R HA -0.208 4.257 4.340 0.207 0.000 0.267 152 R C -0.193 176.073 176.300 -0.058 0.000 1.074 152 R CA 0.217 56.303 56.100 -0.023 0.000 0.718 152 R CB -0.942 29.348 30.300 -0.017 0.000 1.157 152 R HN 0.486 nan 8.270 nan 0.000 0.440 153 R N -0.901 119.544 120.500 -0.091 0.000 2.539 153 R HA 0.143 4.607 4.340 0.207 0.000 0.342 153 R C 1.300 177.422 176.300 -0.296 0.000 0.941 153 R CA 0.781 56.768 56.100 -0.187 0.000 1.146 153 R CB 1.278 31.447 30.300 -0.219 0.000 1.541 153 R HN 0.546 nan 8.270 nan 0.000 0.525 154 G N 0.367 109.045 108.800 -0.203 0.000 2.213 154 G HA2 -0.353 3.732 3.960 0.207 0.000 0.226 154 G HA3 -0.353 3.732 3.960 0.207 0.000 0.226 154 G C 0.653 175.496 174.900 -0.095 0.000 0.992 154 G CA 0.161 45.151 45.100 -0.184 0.000 0.632 154 G HN 0.224 nan 8.290 nan 0.000 0.511 155 Y N 1.060 121.352 120.300 -0.013 0.000 2.224 155 Y HA 0.060 4.734 4.550 0.207 0.000 0.289 155 Y C 2.922 178.833 175.900 0.017 0.000 1.146 155 Y CA 1.932 60.029 58.100 -0.005 0.000 1.182 155 Y CB -0.875 37.553 38.460 -0.054 0.000 0.983 155 Y HN 0.294 nan 8.280 nan 0.000 0.524 156 G N -0.397 108.463 108.800 0.101 0.000 2.418 156 G HA2 -0.229 3.855 3.960 0.207 0.000 0.217 156 G HA3 -0.229 3.855 3.960 0.207 0.000 0.217 156 G C 1.739 176.569 174.900 -0.117 0.000 1.158 156 G CA 0.791 45.875 45.100 -0.028 0.000 0.771 156 G HN 0.312 nan 8.290 nan 0.000 0.545 157 K N -0.602 119.742 120.400 -0.094 0.000 2.155 157 K HA 0.043 4.487 4.320 0.207 0.000 0.203 157 K C 2.082 178.609 176.600 -0.120 0.000 1.052 157 K CA 0.673 56.867 56.287 -0.155 0.000 0.948 157 K CB -0.257 32.194 32.500 -0.083 0.000 0.728 157 K HN 0.347 nan 8.250 nan 0.000 0.448 158 F N 1.984 121.874 119.950 -0.099 0.000 2.069 158 F HA -0.245 4.405 4.527 0.206 0.000 0.298 158 F C 1.753 177.510 175.800 -0.072 0.000 1.113 158 F CA 1.454 59.432 58.000 -0.037 0.000 1.214 158 F CB -0.226 38.812 39.000 0.062 0.000 0.978 158 F HN -0.117 nan 8.300 nan 0.000 0.474 159 L N 0.100 121.332 121.223 0.015 0.000 2.012 159 L HA -0.264 4.200 4.340 0.207 0.000 0.210 159 L C 2.514 179.102 176.870 -0.470 0.000 1.073 159 L CA 1.602 56.365 54.840 -0.127 0.000 0.748 159 L CB -0.765 41.301 42.059 0.011 0.000 0.891 159 L HN 0.244 nan 8.230 nan 0.000 0.431 160 I N -0.134 120.106 120.570 -0.550 0.000 2.127 160 I HA -0.332 3.962 4.170 0.207 0.000 0.241 160 I C 2.837 178.535 176.117 -0.699 0.000 1.075 160 I CA 1.325 62.171 61.300 -0.756 0.000 1.334 160 I CB -0.514 36.872 38.000 -1.022 0.000 1.040 160 I HN 0.227 nan 8.210 nan 0.000 0.405 161 A N 0.420 122.815 122.820 -0.708 0.000 1.917 161 A HA -0.289 4.155 4.320 0.207 0.000 0.219 161 A C 2.273 179.684 177.584 -0.289 0.000 1.182 161 A CA 1.746 53.555 52.037 -0.380 0.000 0.633 161 A CB -1.099 17.827 19.000 -0.123 0.000 0.819 161 A HN 0.470 nan 8.150 nan 0.000 0.448 162 F N 1.501 121.082 119.950 -0.614 0.000 2.146 162 F HA -0.181 4.471 4.527 0.208 0.000 0.298 162 F C 2.843 178.335 175.800 -0.513 0.000 1.096 162 F CA 1.930 59.581 58.000 -0.582 0.000 1.275 162 F CB -0.112 38.506 39.000 -0.637 0.000 1.008 162 F HN 0.352 nan 8.300 nan 0.000 0.480 163 S N -0.850 114.537 115.700 -0.521 0.000 2.399 163 S HA -0.280 4.315 4.470 0.207 0.000 0.231 163 S C 1.867 176.158 174.600 -0.516 0.000 1.022 163 S CA 1.391 59.152 58.200 -0.732 0.000 0.983 163 S CB -1.344 61.122 63.200 -1.224 0.000 0.803 163 S HN 0.554 nan 8.310 nan 0.000 0.480 164 Y N 1.682 121.810 120.300 -0.286 0.000 2.395 164 Y HA 0.139 4.813 4.550 0.207 0.000 0.293 164 Y C 2.784 178.585 175.900 -0.164 0.000 1.123 164 Y CA 0.838 58.859 58.100 -0.132 0.000 1.227 164 Y CB -0.017 38.456 38.460 0.021 0.000 1.012 164 Y HN 0.219 nan 8.280 nan 0.000 0.552 165 E N 0.411 120.518 120.200 -0.155 0.000 2.106 165 E HA -0.157 4.317 4.350 0.207 0.000 0.192 165 E C 2.178 178.604 176.600 -0.290 0.000 0.984 165 E CA 0.967 57.222 56.400 -0.242 0.000 0.806 165 E CB -0.380 29.062 29.700 -0.430 0.000 0.750 165 E HN 0.513 nan 8.360 nan 0.000 0.458 166 L N 0.669 121.609 121.223 -0.472 0.000 2.046 166 L HA -0.147 4.317 4.340 0.207 0.000 0.208 166 L C 2.470 179.241 176.870 -0.165 0.000 1.077 166 L CA 1.068 55.560 54.840 -0.581 0.000 0.747 166 L CB -0.506 41.021 42.059 -0.887 0.000 0.896 166 L HN -0.003 nan 8.230 nan 0.000 0.432 167 S N -0.102 115.533 115.700 -0.107 0.000 2.383 167 S HA -0.168 4.426 4.470 0.207 0.000 0.229 167 S C 1.943 176.587 174.600 0.075 0.000 1.030 167 S CA 1.250 59.461 58.200 0.018 0.000 1.002 167 S CB -0.143 63.075 63.200 0.030 0.000 0.829 167 S HN 0.380 nan 8.310 nan 0.000 0.467 168 K N 1.058 121.496 120.400 0.063 0.000 2.025 168 K HA 0.050 4.494 4.320 0.207 0.000 0.207 168 K C 2.022 178.675 176.600 0.089 0.000 1.049 168 K CA 0.948 57.276 56.287 0.068 0.000 0.933 168 K CB -0.465 32.063 32.500 0.046 0.000 0.714 168 K HN 0.288 nan 8.250 nan 0.000 0.438 169 L N 1.193 122.490 121.223 0.124 0.000 2.187 169 L HA -0.194 4.270 4.340 0.207 0.000 0.213 169 L C 1.608 178.607 176.870 0.215 0.000 1.100 169 L CA 1.284 56.247 54.840 0.204 0.000 0.765 169 L CB -0.273 42.009 42.059 0.371 0.000 0.904 169 L HN 0.244 nan 8.230 nan 0.000 0.437 170 E N -0.923 119.414 120.200 0.227 0.000 2.479 170 E HA 0.051 4.526 4.350 0.207 0.000 0.193 170 E C 0.383 177.046 176.600 0.104 0.000 1.049 170 E CA -0.010 56.497 56.400 0.179 0.000 0.870 170 E CB 0.418 30.249 29.700 0.218 0.000 0.944 170 E HN 0.206 nan 8.360 nan 0.000 0.492 171 S N 0.659 116.411 115.700 0.088 0.000 3.631 171 S HA -0.168 4.426 4.470 0.207 0.000 0.366 171 S C -0.204 174.429 174.600 0.055 0.000 0.993 171 S CA 1.157 59.393 58.200 0.059 0.000 1.167 171 S CB -1.231 61.995 63.200 0.044 0.000 0.909 171 S HN 0.375 nan 8.310 nan 0.000 0.478 172 T N 0.238 114.832 114.554 0.066 0.000 2.916 172 T HA 0.620 5.094 4.350 0.207 0.000 0.305 172 T C 0.005 174.746 174.700 0.069 0.000 1.119 172 T CA -0.103 62.033 62.100 0.060 0.000 1.008 172 T CB 1.513 70.418 68.868 0.061 0.000 1.129 172 T HN 0.716 nan 8.240 nan 0.000 0.480 173 V N 1.621 121.570 119.914 0.060 0.000 2.834 173 V HA 1.004 5.248 4.120 0.207 0.000 0.301 173 V C 0.451 176.593 176.094 0.080 0.000 1.066 173 V CA 0.043 62.392 62.300 0.081 0.000 1.052 173 V CB 0.838 32.689 31.823 0.046 0.000 1.021 173 V HN 1.114 nan 8.190 nan 0.000 0.480 174 G N 1.317 110.191 108.800 0.123 0.000 2.695 174 G HA2 0.644 4.728 3.960 0.207 0.000 0.290 174 G HA3 0.644 4.728 3.960 0.207 0.000 0.290 174 G C -1.277 173.684 174.900 0.100 0.000 1.410 174 G CA -0.265 44.868 45.100 0.055 0.000 0.844 174 G HN 1.142 nan 8.290 nan 0.000 0.478 175 S N 0.041 115.762 115.700 0.034 0.000 2.564 175 S HA 0.810 5.404 4.470 0.207 0.000 0.274 175 S C -2.870 171.705 174.600 -0.043 0.000 1.124 175 S CA -1.158 57.078 58.200 0.059 0.000 0.869 175 S CB 2.510 65.738 63.200 0.046 0.000 1.105 175 S HN 0.486 nan 8.310 nan 0.000 0.472 176 P HA 0.120 nan 4.420 nan 0.000 0.271 176 P C -0.657 176.590 177.300 -0.089 0.000 1.218 176 P CA -0.174 62.815 63.100 -0.185 0.000 0.780 176 P CB 0.259 31.648 31.700 -0.519 0.000 0.901 177 E N 2.199 122.383 120.200 -0.027 0.000 2.529 177 E HA -0.054 4.420 4.350 0.207 0.000 0.259 177 E C -0.202 176.413 176.600 0.025 0.000 0.966 177 E CA 0.048 56.459 56.400 0.019 0.000 0.937 177 E CB 0.309 30.047 29.700 0.063 0.000 0.923 177 E HN 0.156 nan 8.360 nan 0.000 0.468 178 K N 4.875 125.298 120.400 0.038 0.000 2.118 178 K HA 0.382 4.826 4.320 0.207 0.000 0.267 178 K C -2.162 174.480 176.600 0.070 0.000 0.991 178 K CA -2.098 54.217 56.287 0.046 0.000 0.916 178 K CB 0.670 33.187 32.500 0.029 0.000 1.041 178 K HN 0.470 nan 8.250 nan 0.000 0.455 179 P HA 0.283 nan 4.420 nan 0.000 0.279 179 P C -0.339 177.037 177.300 0.128 0.000 1.239 179 P CA -0.459 62.693 63.100 0.087 0.000 0.789 179 P CB 0.659 32.393 31.700 0.056 0.000 0.933 180 L N 1.833 123.106 121.223 0.083 0.000 2.380 180 L HA 0.166 4.631 4.340 0.207 0.000 0.273 180 L C 1.397 178.329 176.870 0.104 0.000 1.138 180 L CA -0.353 54.533 54.840 0.078 0.000 0.832 180 L CB 0.664 42.755 42.059 0.054 0.000 1.124 180 L HN 0.559 nan 8.230 nan 0.000 0.454 181 S N 0.662 116.430 115.700 0.114 0.000 2.608 181 S HA 0.057 4.651 4.470 0.207 0.000 0.261 181 S C 0.686 175.356 174.600 0.118 0.000 1.314 181 S CA -0.766 57.512 58.200 0.130 0.000 0.992 181 S CB 1.013 64.305 63.200 0.153 0.000 0.935 181 S HN 0.593 nan 8.310 nan 0.000 0.564 182 D N 0.694 121.163 120.400 0.116 0.000 2.149 182 D HA -0.091 4.673 4.640 0.207 0.000 0.198 182 D C 1.798 178.152 176.300 0.090 0.000 0.990 182 D CA 1.262 55.317 54.000 0.093 0.000 0.839 182 D CB -0.388 40.458 40.800 0.078 0.000 0.948 182 D HN 0.507 nan 8.370 nan 0.000 0.460 183 L N 0.395 121.685 121.223 0.111 0.000 2.156 183 L HA 0.004 4.468 4.340 0.207 0.000 0.208 183 L C 2.601 179.521 176.870 0.083 0.000 1.095 183 L CA 1.063 55.963 54.840 0.100 0.000 0.770 183 L CB -0.556 41.590 42.059 0.146 0.000 0.914 183 L HN 0.056 nan 8.230 nan 0.000 0.439 184 G N 0.214 109.080 108.800 0.109 0.000 2.446 184 G HA2 -0.256 3.828 3.960 0.207 0.000 0.217 184 G HA3 -0.256 3.828 3.960 0.207 0.000 0.217 184 G C 1.644 176.636 174.900 0.154 0.000 1.168 184 G CA 0.672 45.858 45.100 0.143 0.000 0.771 184 G HN 0.264 nan 8.290 nan 0.000 0.551 185 K N -0.423 120.043 120.400 0.110 0.000 2.001 185 K HA -0.100 4.344 4.320 0.207 0.000 0.214 185 K C 2.449 179.084 176.600 0.059 0.000 1.050 185 K CA 1.277 57.618 56.287 0.089 0.000 0.934 185 K CB -0.411 32.144 32.500 0.090 0.000 0.718 185 K HN 0.152 nan 8.250 nan 0.000 0.443 186 L N 1.076 122.327 121.223 0.048 0.000 2.042 186 L HA -0.223 4.242 4.340 0.207 0.000 0.210 186 L C 2.305 179.164 176.870 -0.017 0.000 1.076 186 L CA 1.687 56.542 54.840 0.025 0.000 0.749 186 L CB -0.689 41.385 42.059 0.025 0.000 0.893 186 L HN 0.106 nan 8.230 nan 0.000 0.432 187 S N -2.178 113.491 115.700 -0.051 0.000 2.371 187 S HA -0.148 4.446 4.470 0.207 0.000 0.224 187 S C 1.973 176.404 174.600 -0.282 0.000 1.029 187 S CA 0.895 59.003 58.200 -0.154 0.000 0.978 187 S CB -0.502 62.571 63.200 -0.212 0.000 0.833 187 S HN 0.335 nan 8.310 nan 0.000 0.466 188 Y N 1.621 121.715 120.300 -0.344 0.000 2.163 188 Y HA -0.111 4.562 4.550 0.206 0.000 0.288 188 Y C 2.795 178.224 175.900 -0.785 0.000 1.136 188 Y CA 1.459 59.088 58.100 -0.784 0.000 1.147 188 Y CB -0.156 37.641 38.460 -1.105 0.000 0.987 188 Y HN 0.051 nan 8.280 nan 0.000 0.509 189 R N 0.180 120.561 120.500 -0.198 0.000 2.091 189 R HA -0.161 4.303 4.340 0.207 0.000 0.238 189 R C 2.557 178.917 176.300 0.100 0.000 1.136 189 R CA 1.743 57.902 56.100 0.098 0.000 0.959 189 R CB -0.932 29.460 30.300 0.153 0.000 0.856 189 R HN 0.233 nan 8.270 nan 0.000 0.437 190 S N -0.932 114.786 115.700 0.032 0.000 2.348 190 S HA -0.216 4.378 4.470 0.207 0.000 0.221 190 S C 1.927 176.597 174.600 0.118 0.000 1.033 190 S CA 1.294 59.530 58.200 0.061 0.000 1.010 190 S CB -0.683 62.526 63.200 0.015 0.000 0.891 190 S HN 0.551 nan 8.310 nan 0.000 0.442 191 Y N 1.084 121.354 120.300 -0.050 0.000 2.114 191 Y HA -0.139 4.536 4.550 0.208 0.000 0.284 191 Y C 2.061 178.075 175.900 0.191 0.000 1.143 191 Y CA 2.099 60.229 58.100 0.051 0.000 1.135 191 Y CB -0.770 37.601 38.460 -0.148 0.000 0.980 191 Y HN 0.362 nan 8.280 nan 0.000 0.499 192 W N 0.469 121.776 121.300 0.012 0.000 2.338 192 W HA -0.185 4.600 4.660 0.207 0.000 0.304 192 W C 2.689 179.107 176.519 -0.169 0.000 1.212 192 W CA 1.607 58.858 57.345 -0.156 0.000 1.264 192 W CB -1.470 28.006 29.460 0.026 0.000 1.142 192 W HN 0.148 nan 8.180 nan 0.000 0.512 193 S N -0.807 115.002 115.700 0.180 0.000 2.355 193 S HA -0.198 4.396 4.470 0.207 0.000 0.222 193 S C 1.382 176.015 174.600 0.055 0.000 1.031 193 S CA 1.496 59.758 58.200 0.102 0.000 0.993 193 S CB -0.923 62.350 63.200 0.122 0.000 0.859 193 S HN 0.413 nan 8.310 nan 0.000 0.453 194 W N 2.768 124.009 121.300 -0.099 0.000 2.335 194 W HA -0.167 4.617 4.660 0.207 0.000 0.311 194 W C 1.894 178.313 176.519 -0.168 0.000 1.213 194 W CA 1.140 58.416 57.345 -0.116 0.000 1.274 194 W CB -0.799 28.600 29.460 -0.100 0.000 1.148 194 W HN 0.015 nan 8.180 nan 0.000 0.498 195 V N 1.507 121.073 119.914 -0.579 0.000 2.295 195 V HA -0.329 3.915 4.120 0.207 0.000 0.246 195 V C 2.416 178.199 176.094 -0.519 0.000 1.049 195 V CA 2.178 63.980 62.300 -0.829 0.000 1.024 195 V CB -1.114 30.227 31.823 -0.803 0.000 0.648 195 V HN 0.273 nan 8.190 nan 0.000 0.447 196 L N -0.881 120.149 121.223 -0.322 0.000 2.056 196 L HA -0.146 4.319 4.340 0.207 0.000 0.207 196 L C 2.396 179.145 176.870 -0.202 0.000 1.078 196 L CA 1.319 56.023 54.840 -0.226 0.000 0.749 196 L CB -0.566 41.403 42.059 -0.150 0.000 0.901 196 L HN 0.284 nan 8.230 nan 0.000 0.433 197 L N 0.046 121.160 121.223 -0.182 0.000 1.994 197 L HA -0.226 4.238 4.340 0.207 0.000 0.208 197 L C 2.715 179.471 176.870 -0.190 0.000 1.071 197 L CA 1.823 56.580 54.840 -0.138 0.000 0.745 197 L CB -0.742 41.280 42.059 -0.062 0.000 0.892 197 L HN 0.373 nan 8.230 nan 0.000 0.431 198 E N 0.443 120.445 120.200 -0.331 0.000 2.171 198 E HA -0.275 4.199 4.350 0.207 0.000 0.197 198 E C 1.736 178.178 176.600 -0.264 0.000 0.997 198 E CA 2.023 58.219 56.400 -0.340 0.000 0.810 198 E CB -0.328 29.000 29.700 -0.621 0.000 0.738 198 E HN 0.438 nan 8.360 nan 0.000 0.467 199 N N 0.243 118.774 118.700 -0.282 0.000 2.106 199 N HA -0.043 4.821 4.740 0.207 0.000 0.188 199 N C 1.657 177.082 175.510 -0.141 0.000 1.029 199 N CA 1.431 54.359 53.050 -0.203 0.000 0.848 199 N CB -0.121 38.242 38.487 -0.206 0.000 1.007 199 N HN 0.143 nan 8.380 nan 0.000 0.423 200 L N 0.923 122.067 121.223 -0.132 0.000 2.362 200 L HA -0.045 4.419 4.340 0.207 0.000 0.219 200 L C 1.382 178.206 176.870 -0.075 0.000 1.134 200 L CA 0.158 54.940 54.840 -0.096 0.000 0.807 200 L CB -0.402 41.604 42.059 -0.088 0.000 0.927 200 L HN 0.299 nan 8.230 nan 0.000 0.447 209 I N 2.855 123.388 120.570 -0.062 0.000 2.333 209 I HA 0.058 4.352 4.170 0.207 0.000 0.246 209 I C 2.953 179.025 176.117 -0.075 0.000 1.106 209 I CA 1.323 62.576 61.300 -0.078 0.000 1.411 209 I CB -0.646 37.307 38.000 -0.079 0.000 1.082 209 I HN 0.862 nan 8.210 nan 0.000 0.420 210 K N 0.458 120.825 120.400 -0.055 0.000 2.089 210 K HA -0.286 4.158 4.320 0.207 0.000 0.210 210 K C 1.592 178.162 176.600 -0.050 0.000 1.048 210 K CA 2.494 58.754 56.287 -0.046 0.000 0.926 210 K CB -1.176 31.306 32.500 -0.031 0.000 0.714 210 K HN 0.347 nan 8.250 nan 0.000 0.448 211 D N -0.158 120.210 120.400 -0.053 0.000 2.162 211 D HA 0.053 4.817 4.640 0.207 0.000 0.203 211 D C 1.901 178.161 176.300 -0.067 0.000 0.967 211 D CA 0.588 54.557 54.000 -0.053 0.000 0.840 211 D CB -0.006 40.764 40.800 -0.050 0.000 0.972 211 D HN 0.360 nan 8.370 nan 0.000 0.482 212 L N 0.064 121.237 121.223 -0.083 0.000 2.083 212 L HA -0.165 4.299 4.340 0.207 0.000 0.209 212 L C 2.422 179.227 176.870 -0.109 0.000 1.083 212 L CA 0.829 55.605 54.840 -0.106 0.000 0.752 212 L CB -0.296 41.689 42.059 -0.123 0.000 0.899 212 L HN 0.021 nan 8.230 nan 0.000 0.433 213 S N -0.587 115.055 115.700 -0.097 0.000 2.348 213 S HA -0.264 4.330 4.470 0.207 0.000 0.221 213 S C 1.927 176.496 174.600 -0.052 0.000 1.033 213 S CA 1.581 59.731 58.200 -0.084 0.000 1.010 213 S CB -0.080 63.075 63.200 -0.074 0.000 0.891 213 S HN 0.418 nan 8.310 nan 0.000 0.442 214 Q N 0.079 119.853 119.800 -0.042 0.000 2.077 214 Q HA -0.149 4.315 4.340 0.207 0.000 0.206 214 Q C 2.247 178.230 176.000 -0.027 0.000 0.989 214 Q CA 2.078 57.866 55.803 -0.026 0.000 0.853 214 Q CB -0.261 28.462 28.738 -0.024 0.000 0.907 214 Q HN 0.569 nan 8.270 nan 0.000 0.418 215 M N -0.599 118.973 119.600 -0.047 0.000 2.394 215 M HA -0.082 4.522 4.480 0.207 0.000 0.264 215 M C 1.665 177.931 176.300 -0.057 0.000 1.073 215 M CA 1.557 56.825 55.300 -0.053 0.000 1.111 215 M CB 0.191 32.747 32.600 -0.074 0.000 1.401 215 M HN 0.323 nan 8.290 nan 0.000 0.448 216 T N -6.088 108.426 114.554 -0.067 0.000 2.975 216 T HA 0.260 4.734 4.350 0.207 0.000 0.261 216 T C 0.937 175.622 174.700 -0.026 0.000 0.984 216 T CA 0.318 62.363 62.100 -0.090 0.000 0.911 216 T CB 0.345 69.102 68.868 -0.185 0.000 1.127 216 T HN 0.191 nan 8.240 nan 0.000 0.514 217 S N 0.396 116.112 115.700 0.025 0.000 3.146 217 S HA -0.144 4.450 4.470 0.207 0.000 0.285 217 S C 0.264 174.981 174.600 0.196 0.000 1.293 217 S CA 0.657 58.938 58.200 0.134 0.000 1.137 217 S CB -1.898 61.441 63.200 0.232 0.000 1.357 217 S HN 0.760 nan 8.310 nan 0.000 0.678 218 I N 2.725 123.279 120.570 -0.027 0.000 2.634 218 I HA 0.145 4.440 4.170 0.207 0.000 0.284 218 I C 1.321 177.384 176.117 -0.090 0.000 1.124 218 I CA 0.152 61.396 61.300 -0.095 0.000 1.417 218 I CB 0.663 38.438 38.000 -0.375 0.000 1.396 218 I HN 0.282 nan 8.210 nan 0.000 0.571 219 T N 2.001 116.501 114.554 -0.090 0.000 2.900 219 T HA 0.063 4.537 4.350 0.207 0.000 0.307 219 T C 0.839 175.423 174.700 -0.195 0.000 1.065 219 T CA -0.413 61.617 62.100 -0.116 0.000 1.105 219 T CB 0.919 69.731 68.868 -0.092 0.000 0.979 219 T HN 0.662 nan 8.240 nan 0.000 0.544 220 Q N 1.396 121.109 119.800 -0.145 0.000 2.152 220 Q HA -0.192 4.272 4.340 0.207 0.000 0.206 220 Q C 2.116 177.995 176.000 -0.201 0.000 0.985 220 Q CA 1.741 57.450 55.803 -0.158 0.000 0.863 220 Q CB -0.271 28.403 28.738 -0.106 0.000 0.904 220 Q HN 0.677 nan 8.270 nan 0.000 0.422 221 N N 0.818 119.407 118.700 -0.184 0.000 2.120 221 N HA -0.138 4.726 4.740 0.207 0.000 0.188 221 N C 1.218 176.555 175.510 -0.288 0.000 1.024 221 N CA 1.345 54.274 53.050 -0.201 0.000 0.852 221 N CB -0.290 38.115 38.487 -0.135 0.000 1.003 221 N HN 0.230 nan 8.380 nan 0.000 0.424 222 D N 0.402 120.554 120.400 -0.414 0.000 2.149 222 D HA 0.002 4.766 4.640 0.207 0.000 0.201 222 D C 2.080 177.979 176.300 -0.668 0.000 0.972 222 D CA 0.341 53.882 54.000 -0.765 0.000 0.835 222 D CB -0.154 39.860 40.800 -1.310 0.000 0.966 222 D HN 0.285 nan 8.370 nan 0.000 0.476 223 I N 0.709 120.991 120.570 -0.479 0.000 2.179 223 I HA -0.243 4.051 4.170 0.207 0.000 0.242 223 I C 2.345 178.312 176.117 -0.251 0.000 1.088 223 I CA 0.813 61.912 61.300 -0.335 0.000 1.357 223 I CB -0.140 37.706 38.000 -0.258 0.000 1.051 223 I HN -0.066 nan 8.210 nan 0.000 0.409 224 I N 0.515 120.926 120.570 -0.265 0.000 2.208 224 I HA -0.315 3.979 4.170 0.207 0.000 0.245 224 I C 2.689 178.696 176.117 -0.182 0.000 1.097 224 I CA 1.874 63.011 61.300 -0.272 0.000 1.363 224 I CB -0.344 37.383 38.000 -0.456 0.000 1.051 224 I HN 0.333 nan 8.210 nan 0.000 0.413 225 S N -0.891 114.713 115.700 -0.160 0.000 2.414 225 S HA -0.098 4.496 4.470 0.207 0.000 0.227 225 S C 1.940 176.544 174.600 0.006 0.000 1.022 225 S CA 1.234 59.401 58.200 -0.054 0.000 0.958 225 S CB -0.659 62.524 63.200 -0.029 0.000 0.797 225 S HN 0.333 nan 8.310 nan 0.000 0.493 226 T N 3.360 117.901 114.554 -0.021 0.000 2.701 226 T HA 0.123 4.597 4.350 0.207 0.000 0.263 226 T C 1.745 176.460 174.700 0.025 0.000 1.040 226 T CA 1.406 63.541 62.100 0.057 0.000 1.147 226 T CB -0.578 68.329 68.868 0.064 0.000 0.865 226 T HN 0.273 nan 8.240 nan 0.000 0.426 227 L N 0.908 122.114 121.223 -0.029 0.000 2.042 227 L HA -0.210 4.254 4.340 0.207 0.000 0.210 227 L C 2.934 179.807 176.870 0.004 0.000 1.076 227 L CA 1.552 56.375 54.840 -0.027 0.000 0.749 227 L CB -0.704 41.316 42.059 -0.066 0.000 0.893 227 L HN 0.387 nan 8.230 nan 0.000 0.432 228 Q N -0.333 119.477 119.800 0.017 0.000 2.096 228 Q HA -0.225 4.239 4.340 0.207 0.000 0.204 228 Q C 2.324 178.366 176.000 0.069 0.000 0.982 228 Q CA 2.053 57.896 55.803 0.066 0.000 0.850 228 Q CB -0.302 28.496 28.738 0.101 0.000 0.901 228 Q HN 0.598 nan 8.270 nan 0.000 0.422 229 S N -0.010 115.730 115.700 0.066 0.000 2.515 229 S HA -0.014 4.581 4.470 0.207 0.000 0.231 229 S C 1.570 176.206 174.600 0.060 0.000 0.987 229 S CA 0.504 58.746 58.200 0.071 0.000 0.936 229 S CB -0.030 63.223 63.200 0.088 0.000 0.766 229 S HN 0.298 nan 8.310 nan 0.000 0.528 230 L N 1.509 122.761 121.223 0.049 0.000 2.667 230 L HA 0.317 4.781 4.340 0.207 0.000 0.232 230 L C 0.814 177.702 176.870 0.031 0.000 1.138 230 L CA -0.205 54.658 54.840 0.037 0.000 0.921 230 L CB -0.644 41.431 42.059 0.026 0.000 1.180 230 L HN 0.414 nan 8.230 nan 0.000 0.487 231 N N 1.572 120.296 118.700 0.040 0.000 2.686 231 N HA -0.230 4.634 4.740 0.207 0.000 0.261 231 N C 0.304 175.828 175.510 0.024 0.000 1.001 231 N CA 0.434 53.509 53.050 0.042 0.000 0.764 231 N CB -0.318 38.196 38.487 0.045 0.000 0.898 231 N HN 0.429 nan 8.380 nan 0.000 0.544 232 M N 0.697 120.304 119.600 0.011 0.000 2.705 232 M HA 0.214 4.818 4.480 0.207 0.000 0.387 232 M C -0.520 175.762 176.300 -0.030 0.000 1.204 232 M CA -0.140 55.153 55.300 -0.011 0.000 0.905 232 M CB 1.317 33.906 32.600 -0.020 0.000 1.394 232 M HN 0.055 nan 8.290 nan 0.000 0.515 233 V N 1.716 121.613 119.914 -0.028 0.000 2.888 233 V HA 0.618 4.862 4.120 0.207 0.000 0.309 233 V C -1.420 174.596 176.094 -0.130 0.000 1.114 233 V CA -0.481 61.770 62.300 -0.082 0.000 0.940 233 V CB 2.567 34.342 31.823 -0.081 0.000 1.021 233 V HN 0.457 nan 8.190 nan 0.000 0.426 234 K N 4.391 124.657 120.400 -0.222 0.000 2.395 234 K HA 0.653 5.097 4.320 0.207 0.000 0.245 234 K C -2.013 174.299 176.600 -0.480 0.000 1.017 234 K CA -0.854 55.318 56.287 -0.191 0.000 0.852 234 K CB 2.326 34.819 32.500 -0.012 0.000 1.311 234 K HN 0.512 nan 8.250 nan 0.000 0.452 235 Y N -0.093 120.230 120.300 0.038 0.000 2.341 235 Y HA 0.394 5.068 4.550 0.207 0.000 0.338 235 Y C -1.273 174.702 175.900 0.124 0.000 0.965 235 Y CA -0.615 57.487 58.100 0.004 0.000 1.108 235 Y CB 1.630 40.046 38.460 -0.073 0.000 1.180 235 Y HN 0.653 nan 8.280 nan 0.000 0.458 236 W N 5.770 127.084 121.300 0.024 0.000 2.499 236 W HA 0.443 5.227 4.660 0.207 0.000 0.320 236 W C -0.687 175.838 176.519 0.009 0.000 1.010 236 W CA -1.878 55.476 57.345 0.015 0.000 1.267 236 W CB 0.966 30.421 29.460 -0.010 0.000 1.316 236 W HN 0.624 nan 8.180 nan 0.000 0.431 237 K N 4.956 125.052 120.400 -0.505 0.000 3.356 237 K HA -0.207 4.238 4.320 0.207 0.000 0.270 237 K C 1.095 177.575 176.600 -0.200 0.000 0.901 237 K CA 1.158 57.184 56.287 -0.436 0.000 0.688 237 K CB -1.525 30.553 32.500 -0.704 0.000 1.460 237 K HN 1.220 nan 8.250 nan 0.000 0.458 238 G N -0.301 108.454 108.800 -0.075 0.000 2.284 238 G HA2 -0.397 3.687 3.960 0.207 0.000 0.261 238 G HA3 -0.397 3.687 3.960 0.207 0.000 0.261 238 G C 0.049 174.933 174.900 -0.027 0.000 0.997 238 G CA 0.802 45.887 45.100 -0.025 0.000 0.621 238 G HN 0.530 nan 8.290 nan 0.000 0.534 239 Q N 0.329 120.119 119.800 -0.017 0.000 2.288 239 Q HA 0.539 5.003 4.340 0.207 0.000 0.254 239 Q C -0.409 175.548 176.000 -0.072 0.000 0.932 239 Q CA -0.397 55.407 55.803 0.003 0.000 0.902 239 Q CB 0.590 29.384 28.738 0.094 0.000 1.203 239 Q HN 0.626 nan 8.270 nan 0.000 0.415 240 H N 0.483 119.532 119.070 -0.035 0.000 2.723 240 H HA 0.306 4.986 4.556 0.207 0.000 0.294 240 H C -0.843 174.406 175.328 -0.131 0.000 1.079 240 H CA -0.280 55.657 56.048 -0.186 0.000 1.411 240 H CB 0.580 30.244 29.762 -0.164 0.000 1.439 240 H HN 0.232 nan 8.280 nan 0.000 0.474 241 V N 5.024 124.898 119.914 -0.065 0.000 2.448 241 V HA 0.117 4.361 4.120 0.207 0.000 0.295 241 V C 0.276 176.327 176.094 -0.071 0.000 1.025 241 V CA -1.015 61.258 62.300 -0.046 0.000 0.859 241 V CB 1.723 33.525 31.823 -0.035 0.000 0.988 241 V HN 0.634 nan 8.190 nan 0.000 0.431 242 I N 4.345 124.879 120.570 -0.061 0.000 2.752 242 I HA 0.122 4.416 4.170 0.207 0.000 0.289 242 I C 0.049 176.129 176.117 -0.061 0.000 1.197 242 I CA 0.916 62.178 61.300 -0.064 0.000 1.432 242 I CB 0.286 38.248 38.000 -0.064 0.000 1.359 242 I HN 0.804 nan 8.210 nan 0.000 0.571 243 C N 7.971 127.240 119.300 -0.053 0.000 2.801 243 C HA 0.738 5.322 4.460 0.207 0.000 0.296 243 C C -0.807 174.163 174.990 -0.033 0.000 1.054 243 C CA -0.355 58.637 59.018 -0.043 0.000 1.442 243 C CB -0.463 27.256 27.740 -0.035 0.000 1.860 243 C HN 0.737 nan 8.230 nan 0.000 0.459 244 V N 4.287 124.180 119.914 -0.036 0.000 3.147 244 V HA 0.825 5.069 4.120 0.207 0.000 0.306 244 V C -0.348 175.728 176.094 -0.029 0.000 1.209 244 V CA 0.014 62.296 62.300 -0.030 0.000 1.023 244 V CB 2.701 34.503 31.823 -0.035 0.000 1.059 244 V HN 0.746 nan 8.190 nan 0.000 0.435 245 T N 3.960 118.500 114.554 -0.023 0.000 2.856 245 T HA 0.573 5.047 4.350 0.207 0.000 0.283 245 T C -2.100 172.587 174.700 -0.021 0.000 1.008 245 T CA -1.706 60.381 62.100 -0.022 0.000 0.997 245 T CB 1.923 70.782 68.868 -0.015 0.000 0.992 245 T HN 0.579 nan 8.240 nan 0.000 0.454 246 P HA -0.028 nan 4.420 nan 0.000 0.220 246 P C 1.621 178.913 177.300 -0.014 0.000 1.144 246 P CA 1.480 64.568 63.100 -0.020 0.000 0.800 246 P CB -0.023 31.665 31.700 -0.020 0.000 0.772 247 K N -0.403 119.990 120.400 -0.011 0.000 2.107 247 K HA 0.056 4.500 4.320 0.207 0.000 0.211 247 K C 1.113 177.711 176.600 -0.003 0.000 1.049 247 K CA 2.247 58.530 56.287 -0.006 0.000 0.927 247 K CB -1.530 nan 32.500 nan 0.000 0.714 247 K HN 0.295 nan 8.250 nan 0.000 0.452 248 L N -1.514 119.707 121.223 -0.004 0.000 3.007 248 L HA 0.583 5.047 4.340 0.207 0.000 0.237 248 L C 0.500 177.368 176.870 -0.002 0.000 0.965 248 L CA -0.368 54.472 54.840 -0.000 0.000 1.116 248 L CB 0.117 nan 42.059 nan 0.000 1.491 248 L HN 1.012 nan 8.230 nan 0.000 0.565 249 V N 2.604 122.512 119.914 -0.009 0.000 5.657 249 V HA -0.255 3.990 4.120 0.207 0.000 0.118 249 V C 1.756 177.851 176.094 0.002 0.000 0.740 249 V CA 2.293 64.586 62.300 -0.010 0.000 0.505 249 V CB -0.735 31.072 31.823 -0.026 0.000 0.158 249 V HN 1.146 nan 8.190 nan 0.000 0.321 250 E N 3.761 123.969 120.200 0.013 0.000 2.034 250 E HA 0.191 4.665 4.350 0.207 0.000 0.192 250 E C 1.046 177.663 176.600 0.028 0.000 0.963 250 E CA 0.519 56.931 56.400 0.020 0.000 0.831 250 E CB -0.294 29.420 29.700 0.024 0.000 0.801 250 E HN 1.536 nan 8.360 nan 0.000 0.463 251 E N 0.786 121.012 120.200 0.042 0.000 2.393 251 E HA -0.193 4.281 4.350 0.207 0.000 0.169 251 E C -0.319 176.305 176.600 0.040 0.000 1.591 251 E CA 1.517 57.950 56.400 0.055 0.000 0.661 251 E CB -2.790 26.951 29.700 0.069 0.000 1.097 251 E HN 0.793 nan 8.360 nan 0.000 0.356 252 H N -2.164 116.925 119.070 0.033 0.000 3.160 252 H HA 1.052 5.732 4.556 0.207 0.000 0.297 252 H C 1.837 177.178 175.328 0.021 0.000 1.605 252 H CA 0.726 56.788 56.048 0.024 0.000 1.418 252 H CB 0.060 29.833 29.762 0.019 0.000 1.846 252 H HN 1.989 nan 8.280 nan 0.000 0.754 262 P HA 0.050 nan 4.420 nan 0.000 0.218 262 P C 0.499 177.744 177.300 -0.091 0.000 1.148 262 P CA 1.244 64.259 63.100 -0.141 0.000 0.822 262 P CB 1.049 32.652 31.700 -0.161 0.000 0.784 263 I N -0.481 120.051 120.570 -0.063 0.000 2.548 263 I HA 0.328 4.622 4.170 0.207 0.000 0.287 263 I C -1.211 175.037 176.117 0.218 0.000 1.103 263 I CA -0.619 60.718 61.300 0.062 0.000 1.049 263 I CB 2.300 40.295 38.000 -0.007 0.000 1.232 263 I HN -0.123 nan 8.210 nan 0.000 0.429 264 T N 3.637 118.358 114.554 0.278 0.000 2.930 264 T HA 0.624 5.098 4.350 0.207 0.000 0.290 264 T C -0.499 174.442 174.700 0.400 0.000 1.052 264 T CA -0.696 61.586 62.100 0.304 0.000 1.017 264 T CB 1.898 70.918 68.868 0.255 0.000 1.137 264 T HN 0.278 nan 8.240 nan 0.000 0.511 265 V N 2.432 122.471 119.914 0.207 0.000 2.432 265 V HA 0.302 4.547 4.120 0.207 0.000 0.271 265 V C 0.086 176.333 176.094 0.255 0.000 1.046 265 V CA -0.391 61.984 62.300 0.124 0.000 0.945 265 V CB 0.756 32.440 31.823 -0.232 0.000 0.992 265 V HN 0.976 nan 8.190 nan 0.000 0.471 266 D N 3.696 124.365 120.400 0.450 0.000 2.396 266 D HA 0.157 4.922 4.640 0.207 0.000 0.225 266 D C 1.374 177.860 176.300 0.311 0.000 1.121 266 D CA 0.167 54.363 54.000 0.328 0.000 0.853 266 D CB 1.676 42.651 40.800 0.292 0.000 1.043 266 D HN 0.561 nan 8.370 nan 0.000 0.500 267 S N 2.350 118.156 115.700 0.176 0.000 2.419 267 S HA -0.164 4.430 4.470 0.207 0.000 0.235 267 S C 1.884 176.564 174.600 0.133 0.000 1.019 267 S CA 0.818 59.093 58.200 0.126 0.000 0.982 267 S CB -0.327 62.914 63.200 0.070 0.000 0.789 267 S HN 0.334 nan 8.310 nan 0.000 0.490 268 V N 0.438 120.423 119.914 0.117 0.000 3.078 268 V HA -0.082 4.162 4.120 0.207 0.000 0.265 268 V C 1.944 178.076 176.094 0.063 0.000 1.122 268 V CA 1.300 63.650 62.300 0.082 0.000 1.141 268 V CB -0.827 31.035 31.823 0.065 0.000 0.735 268 V HN 0.731 nan 8.190 nan 0.000 0.498 269 C N -0.655 118.688 119.300 0.072 0.000 3.038 269 C HA 0.387 4.971 4.460 0.207 0.000 0.279 269 C C 0.671 175.656 174.990 -0.009 0.000 1.276 269 C CA -0.620 58.340 59.018 -0.096 0.000 1.697 269 C CB -0.696 26.822 27.740 -0.370 0.000 2.032 269 C HN 0.381 nan 8.230 nan 0.000 0.636 270 L N 2.130 123.486 121.223 0.222 0.000 2.295 270 L HA 0.443 4.907 4.340 0.207 0.000 0.285 270 L C -0.557 176.450 176.870 0.228 0.000 1.035 270 L CA 0.018 55.062 54.840 0.341 0.000 0.806 270 L CB 1.004 43.215 42.059 0.253 0.000 1.214 270 L HN 0.071 nan 8.230 nan 0.000 0.426 271 K N 5.071 125.631 120.400 0.266 0.000 2.540 271 K HA 0.299 4.743 4.320 0.207 0.000 0.218 271 K C -1.778 175.023 176.600 0.336 0.000 1.017 271 K CA -0.236 56.186 56.287 0.225 0.000 1.029 271 K CB 0.908 33.500 32.500 0.153 0.000 1.348 271 K HN 0.498 nan 8.250 nan 0.000 0.508 272 W N 1.978 123.326 121.300 0.079 0.000 3.479 272 W HA 0.598 5.382 4.660 0.207 0.000 0.304 272 W C -1.847 174.704 176.519 0.053 0.000 1.243 272 W CA -0.333 57.063 57.345 0.084 0.000 1.202 272 W CB 1.290 30.808 29.460 0.097 0.000 1.346 272 W HN 0.378 nan 8.180 nan 0.000 0.539 273 A N 6.378 128.906 122.820 -0.486 0.000 2.413 273 A HA 0.871 5.316 4.320 0.207 0.000 0.307 273 A C -2.339 174.523 177.584 -1.204 0.000 1.087 273 A CA -1.417 50.290 52.037 -0.550 0.000 0.750 273 A CB 1.111 19.943 19.000 -0.280 0.000 1.296 273 A HN 0.416 nan 8.150 nan 0.000 0.423 274 P HA 0.000 nan 4.420 nan 0.000 0.216 274 P CA 0.000 62.756 63.100 -0.573 0.000 0.800 274 P CB 0.000 31.603 31.700 -0.161 0.000 0.726