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 1xqk_1_B DATA FIRST_RESID 2 DATA SEQUENCE NDFHRDTWAE VDLDAIYDNV ENLRRLLPDD THIMAVVKAN AYGHGDVQVA DATA SEQUENCE RTALEAGASR LAVAFLDEAL ALREKGIEAP ILVLGASRPA DAALAAQQRI DATA SEQUENCE ALTVFRSDWL EEASALYSGP FPIHFHLXMD TGMGRLGVKD EEETKRIVAL DATA SEQUENCE IERHPHFVLE GLYTHFATAD EVNTDYFSYQ YTRFLHMLEW LPSRPPLVHC DATA SEQUENCE ANSAASLRFP DRTFNMVRFG IAMYGLAPSP GIKPLLPYPL KEAFSLHSRL DATA SEQUENCE VHVKKLQPGE KVSFGATYTA QTEEWIGTIP IGYADGWLRR LQHFHVLVDG DATA SEQUENCE QKAPIVGRIC MDQCMIRLPG PLPVGTKVTL IGRQGDEVIS IDDVARHLET DATA SEQUENCE INYEVPCTIS YRVPRIFFRH KRIMEVRNAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.560 175.510 0.083 0.000 1.280 2 N CA 0.000 53.096 53.050 0.077 0.000 0.885 2 N CB 0.000 38.551 38.487 0.107 0.000 1.341 3 D N 0.360 120.782 120.400 0.036 0.000 2.272 3 D HA 0.754 5.394 4.640 -0.000 0.000 0.247 3 D C -0.600 175.655 176.300 -0.075 0.000 0.990 3 D CA -0.549 53.388 54.000 -0.105 0.000 0.931 3 D CB 1.114 41.787 40.800 -0.212 0.000 1.195 3 D HN 0.245 nan 8.370 nan 0.000 0.477 4 F N -2.978 116.720 119.950 -0.420 0.000 2.629 4 F HA 0.614 5.141 4.527 -0.000 0.000 0.316 4 F C -0.622 174.772 175.800 -0.675 0.000 1.081 4 F CA -1.217 56.556 58.000 -0.379 0.000 0.954 4 F CB 1.605 40.515 39.000 -0.149 0.000 1.337 4 F HN 0.326 nan 8.300 nan 0.000 0.474 5 H N -0.102 119.043 119.070 0.125 0.000 2.587 5 H HA 0.420 4.976 4.556 -0.000 0.000 0.245 5 H C -0.691 174.689 175.328 0.088 0.000 1.238 5 H CA -0.443 55.617 56.048 0.020 0.000 0.963 5 H CB 0.471 30.233 29.762 -0.001 0.000 1.904 5 H HN 0.591 nan 8.280 nan 0.000 0.584 6 R N 0.777 121.428 120.500 0.251 0.000 2.584 6 R HA 0.153 4.493 4.340 -0.000 0.000 0.276 6 R C -1.433 175.053 176.300 0.310 0.000 1.046 6 R CA -0.635 55.597 56.100 0.219 0.000 0.906 6 R CB 1.422 31.830 30.300 0.180 0.000 1.215 6 R HN 0.134 nan 8.270 nan 0.000 0.449 7 D N 3.060 123.611 120.400 0.251 0.000 2.934 7 D HA 0.146 4.786 4.640 -0.000 0.000 0.237 7 D C -0.792 175.793 176.300 0.475 0.000 1.158 7 D CA 0.585 54.813 54.000 0.380 0.000 0.971 7 D CB 0.679 41.643 40.800 0.273 0.000 1.123 7 D HN 0.331 nan 8.370 nan 0.000 0.467 8 T N 0.812 115.651 114.554 0.475 0.000 2.971 8 T HA 0.531 4.881 4.350 -0.000 0.000 0.304 8 T C -0.953 173.898 174.700 0.252 0.000 1.038 8 T CA -0.853 61.375 62.100 0.213 0.000 1.007 8 T CB 1.422 70.291 68.868 0.001 0.000 1.055 8 T HN 0.354 nan 8.240 nan 0.000 0.451 9 W N 1.720 122.917 121.300 -0.172 0.000 3.059 9 W HA 0.806 5.466 4.660 -0.000 0.000 0.329 9 W C -1.809 174.573 176.519 -0.227 0.000 1.246 9 W CA -1.338 55.830 57.345 -0.296 0.000 1.190 9 W CB 0.451 29.677 29.460 -0.389 0.000 1.423 9 W HN 0.783 nan 8.180 nan 0.000 0.571 10 A N 1.181 123.862 122.820 -0.232 0.000 2.337 10 A HA 0.813 5.133 4.320 -0.000 0.000 0.331 10 A C -1.064 176.353 177.584 -0.280 0.000 1.137 10 A CA -0.832 50.918 52.037 -0.478 0.000 0.807 10 A CB 1.489 20.068 19.000 -0.702 0.000 1.250 10 A HN 0.659 nan 8.150 nan 0.000 0.468 11 E N 0.387 120.383 120.200 -0.339 0.000 2.199 11 E HA 0.504 4.853 4.350 -0.000 0.000 0.265 11 E C -1.560 174.907 176.600 -0.223 0.000 0.882 11 E CA -0.622 55.745 56.400 -0.055 0.000 0.759 11 E CB 2.292 32.130 29.700 0.231 0.000 1.148 11 E HN 0.328 nan 8.360 nan 0.000 0.412 12 V N 3.012 122.840 119.914 -0.144 0.000 2.350 12 V HA 0.108 4.228 4.120 -0.000 0.000 0.285 12 V C -0.484 175.753 176.094 0.238 0.000 1.014 12 V CA -0.774 61.526 62.300 -0.000 0.000 0.831 12 V CB 1.440 33.234 31.823 -0.049 0.000 1.000 12 V HN 0.624 nan 8.190 nan 0.000 0.433 13 D N 4.504 125.039 120.400 0.225 0.000 2.393 13 D HA 0.234 4.874 4.640 -0.000 0.000 0.232 13 D C 1.030 177.467 176.300 0.229 0.000 1.192 13 D CA -0.071 54.064 54.000 0.225 0.000 0.882 13 D CB 1.087 41.952 40.800 0.109 0.000 1.038 13 D HN 0.451 nan 8.370 nan 0.000 0.499 14 L N 2.465 123.837 121.223 0.248 0.000 2.275 14 L HA -0.101 4.239 4.340 -0.000 0.000 0.215 14 L C 1.331 178.278 176.870 0.129 0.000 1.119 14 L CA 0.561 55.517 54.840 0.195 0.000 0.790 14 L CB -0.071 42.088 42.059 0.166 0.000 0.919 14 L HN 0.306 nan 8.230 nan 0.000 0.443 15 D N 0.485 120.935 120.400 0.084 0.000 2.144 15 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 15 D C 2.263 178.637 176.300 0.123 0.000 0.978 15 D CA 1.339 55.368 54.000 0.049 0.000 0.833 15 D CB 0.079 40.886 40.800 0.011 0.000 0.961 15 D HN 0.281 nan 8.370 nan 0.000 0.470 16 A N 0.495 123.388 122.820 0.122 0.000 1.898 16 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 16 A C 2.325 179.981 177.584 0.120 0.000 1.181 16 A CA 0.816 52.927 52.037 0.122 0.000 0.620 16 A CB -0.643 18.432 19.000 0.125 0.000 0.819 16 A HN 0.189 nan 8.150 nan 0.000 0.442 17 I N -2.046 118.594 120.570 0.116 0.000 2.226 17 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 17 I C 2.467 178.626 176.117 0.070 0.000 1.100 17 I CA 1.696 63.026 61.300 0.050 0.000 1.374 17 I CB -0.408 37.617 38.000 0.041 0.000 1.057 17 I HN 0.537 nan 8.210 nan 0.000 0.413 18 Y N 2.141 122.441 120.300 0.000 0.000 2.128 18 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 18 Y C 2.206 178.102 175.900 -0.007 0.000 1.154 18 Y CA 1.937 60.031 58.100 -0.009 0.000 1.149 18 Y CB -0.354 38.094 38.460 -0.019 0.000 0.976 18 Y HN 0.202 nan 8.280 nan 0.000 0.505 19 D N -0.184 120.373 120.400 0.261 0.000 2.117 19 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 19 D C 1.769 178.082 176.300 0.021 0.000 0.987 19 D CA 1.356 55.443 54.000 0.145 0.000 0.829 19 D CB -0.438 40.445 40.800 0.138 0.000 0.961 19 D HN 0.429 nan 8.370 nan 0.000 0.460 20 N N 0.285 119.038 118.700 0.090 0.000 2.166 20 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 20 N C 1.986 177.601 175.510 0.175 0.000 1.019 20 N CA 0.437 53.610 53.050 0.205 0.000 0.856 20 N CB -0.245 38.374 38.487 0.220 0.000 0.993 20 N HN 0.111 nan 8.380 nan 0.000 0.426 21 V N 1.346 121.282 119.914 0.038 0.000 2.379 21 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 21 V C 2.382 178.329 176.094 -0.245 0.000 1.044 21 V CA 1.351 63.599 62.300 -0.088 0.000 1.036 21 V CB -0.436 31.304 31.823 -0.138 0.000 0.664 21 V HN 0.326 nan 8.190 nan 0.000 0.453 22 E N 0.738 120.757 120.200 -0.302 0.000 2.058 22 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 22 E C 1.980 178.411 176.600 -0.282 0.000 0.997 22 E CA 1.975 58.195 56.400 -0.300 0.000 0.801 22 E CB -0.204 29.352 29.700 -0.240 0.000 0.746 22 E HN 0.740 nan 8.360 nan 0.000 0.450 23 N N 0.047 118.519 118.700 -0.380 0.000 2.223 23 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 23 N C 1.844 177.059 175.510 -0.492 0.000 1.016 23 N CA 0.766 53.425 53.050 -0.651 0.000 0.863 23 N CB -0.083 37.525 38.487 -1.465 0.000 0.983 23 N HN 0.135 nan 8.380 nan 0.000 0.429 24 L N 1.364 122.396 121.223 -0.319 0.000 2.093 24 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 24 L C 2.224 178.961 176.870 -0.222 0.000 1.085 24 L CA 1.485 56.182 54.840 -0.238 0.000 0.755 24 L CB -0.413 41.278 42.059 -0.615 0.000 0.904 24 L HN -0.057 nan 8.230 nan 0.000 0.435 25 R N -0.120 120.241 120.500 -0.233 0.000 2.083 25 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 25 R C 2.312 178.535 176.300 -0.127 0.000 1.137 25 R CA 1.555 57.552 56.100 -0.172 0.000 0.951 25 R CB -0.359 29.835 30.300 -0.176 0.000 0.851 25 R HN 0.301 nan 8.270 nan 0.000 0.434 26 R N 0.299 120.715 120.500 -0.139 0.000 2.081 26 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 26 R C 2.348 178.606 176.300 -0.070 0.000 1.131 26 R CA 1.377 57.416 56.100 -0.102 0.000 0.960 26 R CB -1.081 29.146 30.300 -0.122 0.000 0.856 26 R HN 0.343 nan 8.270 nan 0.000 0.436 27 L N 1.015 122.198 121.223 -0.067 0.000 2.056 27 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 27 L C 0.702 177.562 176.870 -0.017 0.000 1.078 27 L CA 0.712 55.541 54.840 -0.017 0.000 0.749 27 L CB -0.052 42.032 42.059 0.040 0.000 0.901 27 L HN 0.047 nan 8.230 nan 0.000 0.433 28 L N 1.132 122.334 121.223 -0.036 0.000 2.439 28 L HA 0.178 4.518 4.340 -0.000 0.000 0.269 28 L C -1.854 175.012 176.870 -0.007 0.000 1.179 28 L CA -1.750 53.079 54.840 -0.018 0.000 0.828 28 L CB 0.055 42.095 42.059 -0.032 0.000 1.106 28 L HN 0.022 nan 8.230 nan 0.000 0.467 29 P HA 0.028 nan 4.420 nan 0.000 0.269 29 P C -0.443 176.870 177.300 0.022 0.000 1.215 29 P CA -0.248 62.863 63.100 0.019 0.000 0.780 29 P CB 0.813 32.533 31.700 0.033 0.000 0.898 30 D N 0.340 120.749 120.400 0.014 0.000 2.190 30 D HA -0.203 4.437 4.640 -0.000 0.000 0.200 30 D C 1.377 177.697 176.300 0.033 0.000 0.992 30 D CA 1.634 55.639 54.000 0.007 0.000 0.854 30 D CB -0.235 40.566 40.800 0.002 0.000 0.936 30 D HN 0.566 nan 8.370 nan 0.000 0.462 31 D N -0.363 120.079 120.400 0.069 0.000 2.363 31 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 31 D C -0.114 176.318 176.300 0.220 0.000 1.020 31 D CA 0.419 54.497 54.000 0.130 0.000 0.892 31 D CB -0.102 40.764 40.800 0.110 0.000 0.900 31 D HN -0.000 nan 8.370 nan 0.000 0.531 32 T N 0.969 115.630 114.554 0.178 0.000 2.749 32 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 32 T C -0.049 174.801 174.700 0.250 0.000 0.970 32 T CA -0.502 61.724 62.100 0.209 0.000 0.980 32 T CB 1.096 70.040 68.868 0.127 0.000 0.924 32 T HN 0.146 nan 8.240 nan 0.000 0.456 33 H N 1.883 120.967 119.070 0.023 0.000 2.546 33 H HA 0.465 5.021 4.556 -0.000 0.000 0.365 33 H C -0.097 175.220 175.328 -0.019 0.000 1.220 33 H CA -0.859 55.185 56.048 -0.007 0.000 1.386 33 H CB 1.172 30.929 29.762 -0.009 0.000 1.510 33 H HN 0.375 nan 8.280 nan 0.000 0.591 34 I N 2.206 122.825 120.570 0.081 0.000 2.410 34 I HA 0.140 4.310 4.170 -0.000 0.000 0.286 34 I C -0.401 175.728 176.117 0.020 0.000 1.009 34 I CA -0.276 61.031 61.300 0.013 0.000 1.111 34 I CB 1.592 39.547 38.000 -0.076 0.000 1.262 34 I HN 0.360 nan 8.210 nan 0.000 0.443 35 M N 6.683 126.304 119.600 0.034 0.000 2.047 35 M HA 0.557 5.037 4.480 -0.000 0.000 0.342 35 M C -0.309 176.018 176.300 0.046 0.000 1.058 35 M CA -0.491 54.816 55.300 0.012 0.000 0.991 35 M CB 1.049 33.628 32.600 -0.035 0.000 1.474 35 M HN 0.684 nan 8.290 nan 0.000 0.419 36 A N 5.088 127.921 122.820 0.023 0.000 2.451 36 A HA 0.422 4.742 4.320 -0.000 0.000 0.266 36 A C -0.342 177.248 177.584 0.011 0.000 1.119 36 A CA -0.416 51.632 52.037 0.018 0.000 0.786 36 A CB -0.028 18.960 19.000 -0.021 0.000 1.061 36 A HN 0.691 nan 8.150 nan 0.000 0.503 37 V N 4.774 124.697 119.914 0.014 0.000 2.372 37 V HA 0.204 4.324 4.120 -0.000 0.000 0.261 37 V C 0.795 176.935 176.094 0.076 0.000 1.055 37 V CA 0.323 62.660 62.300 0.062 0.000 0.930 37 V CB 0.845 32.742 31.823 0.124 0.000 1.031 37 V HN 0.934 nan 8.190 nan 0.000 0.479 38 V N 2.722 122.707 119.914 0.118 0.000 2.940 38 V HA 0.323 4.443 4.120 -0.000 0.000 0.366 38 V C 0.711 176.929 176.094 0.207 0.000 1.353 38 V CA -0.722 61.685 62.300 0.179 0.000 1.232 38 V CB -0.621 31.271 31.823 0.114 0.000 1.278 38 V HN 0.805 nan 8.190 nan 0.000 0.546 39 K N 0.780 121.332 120.400 0.254 0.000 2.149 39 K HA 0.639 4.959 4.320 -0.000 0.000 0.245 39 K C 0.739 177.464 176.600 0.208 0.000 1.024 39 K CA 0.176 56.566 56.287 0.172 0.000 0.899 39 K CB 0.468 33.060 32.500 0.152 0.000 1.038 39 K HN 1.176 nan 8.250 nan 0.000 0.496 40 A N 1.284 124.168 122.820 0.107 0.000 2.739 40 A HA -0.242 4.078 4.320 -0.000 0.000 0.296 40 A C 0.380 178.044 177.584 0.134 0.000 1.488 40 A CA 1.090 53.187 52.037 0.099 0.000 0.746 40 A CB -2.467 16.549 19.000 0.026 0.000 1.047 40 A HN 1.063 nan 8.150 nan 0.000 0.477 41 N N -2.331 116.443 118.700 0.124 0.000 2.727 41 N HA 0.063 4.803 4.740 -0.000 0.000 0.249 41 N C 0.418 176.063 175.510 0.224 0.000 1.048 41 N CA 2.383 55.525 53.050 0.153 0.000 0.714 41 N CB -1.612 36.968 38.487 0.154 0.000 0.959 41 N HN 2.405 nan 8.380 nan 0.000 0.544 42 A N 0.121 123.094 122.820 0.255 0.000 2.578 42 A HA -0.191 4.129 4.320 -0.000 0.000 0.298 42 A C 0.637 178.357 177.584 0.227 0.000 1.472 42 A CA 1.142 53.378 52.037 0.331 0.000 0.734 42 A CB -2.350 16.873 19.000 0.371 0.000 1.091 42 A HN 1.327 nan 8.150 nan 0.000 0.426 43 Y N -2.777 117.454 120.300 -0.115 0.000 3.491 43 Y HA -0.148 4.402 4.550 -0.000 0.000 0.215 43 Y C 2.004 177.883 175.900 -0.035 0.000 1.219 43 Y CA 1.960 59.917 58.100 -0.239 0.000 1.485 43 Y CB -1.851 36.119 38.460 -0.818 0.000 1.450 43 Y HN 2.438 nan 8.280 nan 0.000 0.603 44 G N -1.685 107.228 108.800 0.188 0.000 2.162 44 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.260 44 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.260 44 G C 0.549 175.593 174.900 0.241 0.000 0.976 44 G CA 0.679 45.867 45.100 0.146 0.000 0.655 44 G HN 0.638 nan 8.290 nan 0.000 0.533 45 H N -0.039 119.175 119.070 0.240 0.000 2.592 45 H HA 0.468 5.024 4.556 -0.000 0.000 0.265 45 H C 1.525 177.115 175.328 0.438 0.000 0.955 45 H CA 1.180 57.453 56.048 0.375 0.000 1.175 45 H CB 0.835 30.853 29.762 0.426 0.000 1.433 45 H HN 1.455 nan 8.280 nan 0.000 0.537 46 G N 1.691 110.774 108.800 0.471 0.000 3.199 46 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.680 46 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.680 46 G C 0.363 175.427 174.900 0.272 0.000 1.197 46 G CA -0.030 45.327 45.100 0.428 0.000 1.143 46 G HN 0.323 nan 8.290 nan 0.000 0.492 47 D N 1.266 121.778 120.400 0.188 0.000 2.103 47 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 47 D C 2.678 179.016 176.300 0.063 0.000 0.997 47 D CA 2.813 56.886 54.000 0.123 0.000 0.833 47 D CB -0.919 39.929 40.800 0.081 0.000 0.961 47 D HN 1.278 nan 8.370 nan 0.000 0.447 48 V N -1.249 118.675 119.914 0.017 0.000 2.358 48 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 48 V C 2.442 178.491 176.094 -0.074 0.000 1.047 48 V CA 1.733 64.014 62.300 -0.031 0.000 1.035 48 V CB -1.299 30.494 31.823 -0.050 0.000 0.658 48 V HN -0.003 nan 8.190 nan 0.000 0.452 49 Q N 0.870 120.574 119.800 -0.160 0.000 2.050 49 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 49 Q C 2.319 178.287 176.000 -0.053 0.000 0.980 49 Q CA 2.333 57.979 55.803 -0.262 0.000 0.840 49 Q CB -0.983 27.278 28.738 -0.795 0.000 0.898 49 Q HN 0.585 nan 8.270 nan 0.000 0.424 50 V N 0.609 120.562 119.914 0.064 0.000 2.427 50 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 50 V C 2.127 178.236 176.094 0.026 0.000 1.051 50 V CA 1.582 63.939 62.300 0.095 0.000 1.048 50 V CB -1.124 30.811 31.823 0.187 0.000 0.666 50 V HN 0.428 nan 8.190 nan 0.000 0.456 51 A N 1.615 124.447 122.820 0.020 0.000 1.865 51 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 51 A C 2.374 179.951 177.584 -0.011 0.000 1.191 51 A CA 2.231 54.268 52.037 -0.000 0.000 0.623 51 A CB -0.564 18.437 19.000 0.001 0.000 0.826 51 A HN 0.688 nan 8.150 nan 0.000 0.444 52 R N -1.275 119.216 120.500 -0.014 0.000 2.115 52 R HA -0.063 4.277 4.340 -0.000 0.000 0.230 52 R C 1.786 178.092 176.300 0.011 0.000 1.111 52 R CA 1.881 57.975 56.100 -0.010 0.000 0.976 52 R CB -1.220 29.066 30.300 -0.022 0.000 0.870 52 R HN 0.324 nan 8.270 nan 0.000 0.445 53 T N 1.125 115.691 114.554 0.020 0.000 2.857 53 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 53 T C 2.083 176.800 174.700 0.028 0.000 1.048 53 T CA 1.280 63.420 62.100 0.066 0.000 1.139 53 T CB -0.149 68.769 68.868 0.083 0.000 0.874 53 T HN 0.484 nan 8.240 nan 0.000 0.455 54 A N 1.341 124.148 122.820 -0.021 0.000 1.898 54 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 54 A C 2.268 179.805 177.584 -0.078 0.000 1.181 54 A CA 1.056 53.051 52.037 -0.070 0.000 0.620 54 A CB -0.831 18.131 19.000 -0.063 0.000 0.819 54 A HN 0.461 nan 8.150 nan 0.000 0.442 55 L N -0.696 120.502 121.223 -0.042 0.000 2.083 55 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 55 L C 2.573 179.422 176.870 -0.036 0.000 1.083 55 L CA 1.559 56.375 54.840 -0.039 0.000 0.752 55 L CB -0.540 41.507 42.059 -0.021 0.000 0.899 55 L HN 0.486 nan 8.230 nan 0.000 0.433 56 E N 0.056 120.255 120.200 -0.002 0.000 2.106 56 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 56 E C 2.166 178.745 176.600 -0.035 0.000 0.984 56 E CA 1.082 57.519 56.400 0.062 0.000 0.806 56 E CB -0.099 29.726 29.700 0.209 0.000 0.750 56 E HN 0.486 nan 8.360 nan 0.000 0.458 57 A N -0.161 122.487 122.820 -0.286 0.000 2.206 57 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 57 A C 1.675 179.049 177.584 -0.350 0.000 1.158 57 A CA 1.186 52.823 52.037 -0.667 0.000 0.761 57 A CB 0.039 18.494 19.000 -0.909 0.000 0.801 57 A HN 0.386 nan 8.150 nan 0.000 0.473 58 G N -2.788 105.891 108.800 -0.201 0.000 2.425 58 G HA2 0.252 4.212 3.960 -0.000 0.000 0.177 58 G HA3 0.252 4.212 3.960 -0.000 0.000 0.177 58 G C 0.339 175.165 174.900 -0.124 0.000 0.999 58 G CA -0.020 44.988 45.100 -0.153 0.000 0.723 58 G HN 1.302 nan 8.290 nan 0.000 0.491 59 A N 0.803 123.556 122.820 -0.111 0.000 2.388 59 A HA 0.720 5.039 4.320 -0.000 0.000 0.257 59 A C 1.406 178.956 177.584 -0.057 0.000 1.095 59 A CA 1.129 53.122 52.037 -0.074 0.000 0.791 59 A CB 0.714 19.681 19.000 -0.057 0.000 1.029 59 A HN 1.479 nan 8.150 nan 0.000 0.489 60 S N 1.422 117.099 115.700 -0.039 0.000 2.549 60 S HA 0.314 4.784 4.470 -0.000 0.000 0.225 60 S C 0.661 175.250 174.600 -0.017 0.000 1.039 60 S CA -0.254 57.927 58.200 -0.032 0.000 0.942 60 S CB 0.219 63.396 63.200 -0.038 0.000 0.881 60 S HN 0.725 nan 8.310 nan 0.000 0.503 61 R N -0.168 120.323 120.500 -0.016 0.000 2.888 61 R HA 0.774 5.114 4.340 -0.000 0.000 0.264 61 R C -1.560 174.718 176.300 -0.037 0.000 1.045 61 R CA -0.751 55.331 56.100 -0.031 0.000 0.962 61 R CB 1.554 31.829 30.300 -0.041 0.000 1.210 61 R HN 0.144 nan 8.270 nan 0.000 0.479 62 L N 0.343 121.536 121.223 -0.050 0.000 2.333 62 L HA 0.882 5.222 4.340 -0.000 0.000 0.263 62 L C -0.827 176.008 176.870 -0.058 0.000 1.014 62 L CA -1.120 53.696 54.840 -0.040 0.000 0.820 62 L CB 2.225 44.265 42.059 -0.031 0.000 1.352 62 L HN 0.701 nan 8.230 nan 0.000 0.421 63 A N 1.309 124.110 122.820 -0.032 0.000 2.414 63 A HA 0.869 5.189 4.320 -0.000 0.000 0.306 63 A C -1.437 176.149 177.584 0.002 0.000 1.054 63 A CA -0.528 51.487 52.037 -0.036 0.000 0.724 63 A CB 2.207 21.192 19.000 -0.026 0.000 1.267 63 A HN 0.398 nan 8.150 nan 0.000 0.418 64 V N 0.671 120.578 119.914 -0.011 0.000 3.160 64 V HA 0.676 4.796 4.120 -0.000 0.000 0.310 64 V C 1.077 177.177 176.094 0.011 0.000 1.181 64 V CA 0.298 62.591 62.300 -0.012 0.000 1.047 64 V CB 2.138 33.916 31.823 -0.075 0.000 1.068 64 V HN 1.464 nan 8.190 nan 0.000 0.441 65 A N 2.664 125.492 122.820 0.014 0.000 1.855 65 A HA 0.326 4.645 4.320 -0.000 0.000 0.213 65 A C 0.427 178.165 177.584 0.258 0.000 1.195 65 A CA 1.730 53.856 52.037 0.148 0.000 0.610 65 A CB -0.180 18.985 19.000 0.273 0.000 0.837 65 A HN 1.088 nan 8.150 nan 0.000 0.444 66 F N -5.134 114.840 119.950 0.039 0.000 2.629 66 F HA 0.629 5.156 4.527 -0.000 0.000 0.316 66 F C 0.320 176.144 175.800 0.039 0.000 1.081 66 F CA -1.421 56.605 58.000 0.044 0.000 0.954 66 F CB 0.510 39.536 39.000 0.045 0.000 1.337 66 F HN -0.040 nan 8.300 nan 0.000 0.474 67 L N 1.562 122.900 121.223 0.191 0.000 2.034 67 L HA -0.204 4.136 4.340 -0.000 0.000 0.217 67 L C 1.455 178.319 176.870 -0.010 0.000 1.077 67 L CA 2.367 57.254 54.840 0.078 0.000 0.769 67 L CB -1.115 41.020 42.059 0.126 0.000 0.890 67 L HN 0.819 nan 8.230 nan 0.000 0.435 68 D N -0.755 119.672 120.400 0.044 0.000 2.158 68 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 68 D C 2.029 178.211 176.300 -0.196 0.000 0.995 68 D CA 1.690 55.678 54.000 -0.020 0.000 0.846 68 D CB -0.146 40.753 40.800 0.165 0.000 0.941 68 D HN 0.554 nan 8.370 nan 0.000 0.456 69 E N 0.173 120.085 120.200 -0.481 0.000 2.150 69 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 69 E C 2.092 178.580 176.600 -0.186 0.000 0.985 69 E CA 0.871 57.045 56.400 -0.377 0.000 0.814 69 E CB -0.073 29.307 29.700 -0.533 0.000 0.752 69 E HN 0.308 nan 8.360 nan 0.000 0.466 70 A N 1.065 123.794 122.820 -0.152 0.000 1.929 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 70 A C 2.151 179.698 177.584 -0.062 0.000 1.176 70 A CA 0.680 52.665 52.037 -0.086 0.000 0.628 70 A CB -0.400 18.560 19.000 -0.067 0.000 0.816 70 A HN 0.107 nan 8.150 nan 0.000 0.444 71 L N -0.772 120.418 121.223 -0.056 0.000 2.093 71 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 71 L C 3.043 179.896 176.870 -0.029 0.000 1.085 71 L CA 0.928 55.747 54.840 -0.034 0.000 0.755 71 L CB -0.521 41.527 42.059 -0.019 0.000 0.904 71 L HN 0.435 nan 8.230 nan 0.000 0.435 72 A N 0.115 122.912 122.820 -0.038 0.000 1.933 72 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 72 A C 2.263 179.836 177.584 -0.018 0.000 1.175 72 A CA 1.285 53.309 52.037 -0.022 0.000 0.628 72 A CB -0.548 18.435 19.000 -0.027 0.000 0.814 72 A HN 0.338 nan 8.150 nan 0.000 0.444 73 L N -1.114 120.092 121.223 -0.028 0.000 2.027 73 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 73 L C 2.894 179.753 176.870 -0.018 0.000 1.074 73 L CA 0.994 55.821 54.840 -0.021 0.000 0.745 73 L CB -0.408 41.635 42.059 -0.027 0.000 0.898 73 L HN 0.285 nan 8.230 nan 0.000 0.433 74 R N 0.072 120.559 120.500 -0.022 0.000 2.091 74 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 74 R C 2.044 178.338 176.300 -0.010 0.000 1.136 74 R CA 1.546 57.636 56.100 -0.017 0.000 0.959 74 R CB -0.611 29.676 30.300 -0.021 0.000 0.856 74 R HN 0.486 nan 8.270 nan 0.000 0.437 75 E N 1.187 121.382 120.200 -0.008 0.000 2.204 75 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 75 E C 0.892 177.491 176.600 -0.000 0.000 0.990 75 E CA 1.092 57.491 56.400 -0.002 0.000 0.821 75 E CB 0.151 29.852 29.700 0.002 0.000 0.750 75 E HN 0.225 nan 8.360 nan 0.000 0.477 76 K N -0.833 119.565 120.400 -0.003 0.000 2.458 76 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 76 K C 0.779 177.374 176.600 -0.009 0.000 1.024 76 K CA 0.472 56.756 56.287 -0.004 0.000 1.108 76 K CB 0.689 33.186 32.500 -0.005 0.000 0.846 76 K HN 0.309 nan 8.250 nan 0.000 0.518 77 G N 1.400 110.196 108.800 -0.007 0.000 2.159 77 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.227 77 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.227 77 G C 0.024 174.918 174.900 -0.010 0.000 0.986 77 G CA -0.547 44.549 45.100 -0.007 0.000 0.651 77 G HN 0.151 nan 8.290 nan 0.000 0.523 78 I N 1.528 122.090 120.570 -0.013 0.000 2.352 78 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 78 I C 0.748 176.857 176.117 -0.014 0.000 1.036 78 I CA -0.120 61.171 61.300 -0.015 0.000 1.336 78 I CB 1.249 39.239 38.000 -0.017 0.000 1.407 78 I HN 0.091 nan 8.210 nan 0.000 0.497 79 E N 4.038 124.231 120.200 -0.012 0.000 2.526 79 E HA 0.224 4.574 4.350 -0.000 0.000 0.208 79 E C 0.637 177.227 176.600 -0.016 0.000 0.997 79 E CA -0.161 56.233 56.400 -0.010 0.000 0.961 79 E CB 0.807 30.506 29.700 -0.003 0.000 1.030 79 E HN 0.651 nan 8.360 nan 0.000 0.483 80 A N 2.908 125.716 122.820 -0.020 0.000 2.406 80 A HA 0.325 4.645 4.320 -0.000 0.000 0.243 80 A C -2.225 175.338 177.584 -0.034 0.000 1.082 80 A CA -0.891 51.131 52.037 -0.025 0.000 0.786 80 A CB -0.373 18.612 19.000 -0.024 0.000 1.029 80 A HN -0.147 nan 8.150 nan 0.000 0.495 81 P HA 0.302 nan 4.420 nan 0.000 0.268 81 P C -0.920 176.341 177.300 -0.065 0.000 1.204 81 P CA 0.611 63.676 63.100 -0.058 0.000 0.768 81 P CB 0.322 31.986 31.700 -0.059 0.000 0.842 82 I N 2.901 123.426 120.570 -0.075 0.000 2.533 82 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 82 I C -0.763 175.291 176.117 -0.106 0.000 1.056 82 I CA -1.045 60.207 61.300 -0.080 0.000 1.057 82 I CB 2.056 40.019 38.000 -0.063 0.000 1.240 82 I HN 0.132 nan 8.210 nan 0.000 0.423 83 L N 7.515 128.657 121.223 -0.136 0.000 2.333 83 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 83 L C -0.837 175.970 176.870 -0.104 0.000 1.004 83 L CA -0.458 54.275 54.840 -0.179 0.000 0.820 83 L CB 1.809 43.650 42.059 -0.364 0.000 1.247 83 L HN 0.312 nan 8.230 nan 0.000 0.416 84 V N 7.101 126.983 119.914 -0.054 0.000 2.408 84 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 84 V C 1.313 177.433 176.094 0.043 0.000 1.047 84 V CA -0.116 62.188 62.300 0.008 0.000 0.937 84 V CB 1.022 32.872 31.823 0.046 0.000 0.999 84 V HN 0.839 nan 8.190 nan 0.000 0.472 85 L N 4.167 125.425 121.223 0.059 0.000 2.240 85 L HA 0.171 4.511 4.340 -0.000 0.000 0.211 85 L C 1.629 178.583 176.870 0.141 0.000 1.106 85 L CA 1.105 56.013 54.840 0.114 0.000 0.793 85 L CB -0.352 41.756 42.059 0.081 0.000 0.927 85 L HN 0.774 nan 8.230 nan 0.000 0.446 86 G N -0.675 108.202 108.800 0.129 0.000 2.606 86 G HA2 0.599 4.559 3.960 -0.000 0.000 0.262 86 G HA3 0.599 4.559 3.960 -0.000 0.000 0.262 86 G C -0.478 174.529 174.900 0.179 0.000 1.394 86 G CA -0.009 45.165 45.100 0.124 0.000 1.044 86 G HN 0.181 nan 8.290 nan 0.000 0.553 87 A N -0.829 122.110 122.820 0.198 0.000 2.366 87 A HA 0.638 4.957 4.320 -0.000 0.000 0.249 87 A C 0.598 178.319 177.584 0.227 0.000 1.084 87 A CA 0.582 52.773 52.037 0.258 0.000 0.794 87 A CB 0.199 19.372 19.000 0.288 0.000 1.034 87 A HN 1.823 nan 8.150 nan 0.000 0.491 88 S N 0.358 116.225 115.700 0.278 0.000 2.638 88 S HA 0.695 5.165 4.470 -0.000 0.000 0.274 88 S C -0.786 174.105 174.600 0.485 0.000 1.157 88 S CA -1.059 57.338 58.200 0.329 0.000 0.826 88 S CB 1.143 64.530 63.200 0.311 0.000 1.139 88 S HN 0.732 nan 8.310 nan 0.000 0.474 89 R N 0.660 121.347 120.500 0.312 0.000 2.349 89 R HA 0.380 4.720 4.340 -0.000 0.000 0.299 89 R C -2.064 174.232 176.300 -0.007 0.000 1.027 89 R CA -2.077 54.116 56.100 0.154 0.000 0.958 89 R CB 0.399 30.735 30.300 0.061 0.000 1.047 89 R HN 0.427 nan 8.270 nan 0.000 0.468 90 P HA -0.177 nan 4.420 nan 0.000 0.219 90 P C 0.777 177.864 177.300 -0.356 0.000 1.146 90 P CA 1.207 63.772 63.100 -0.891 0.000 0.808 90 P CB 0.251 31.351 31.700 -1.001 0.000 0.779 91 A N -0.520 122.186 122.820 -0.191 0.000 2.067 91 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 91 A C 1.560 179.115 177.584 -0.048 0.000 1.158 91 A CA 1.516 53.501 52.037 -0.087 0.000 0.661 91 A CB -0.915 18.053 19.000 -0.054 0.000 0.801 91 A HN 0.073 nan 8.150 nan 0.000 0.452 92 D N -0.450 119.934 120.400 -0.027 0.000 2.328 92 D HA 0.331 4.971 4.640 -0.000 0.000 0.221 92 D C 1.785 178.071 176.300 -0.024 0.000 1.072 92 D CA 0.731 54.730 54.000 -0.000 0.000 0.850 92 D CB 0.169 41.000 40.800 0.052 0.000 0.922 92 D HN 0.391 nan 8.370 nan 0.000 0.516 93 A N 1.067 123.852 122.820 -0.059 0.000 1.902 93 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 93 A C 2.307 179.658 177.584 -0.388 0.000 1.181 93 A CA 1.884 53.847 52.037 -0.124 0.000 0.623 93 A CB -0.514 18.424 19.000 -0.103 0.000 0.818 93 A HN 0.252 nan 8.150 nan 0.000 0.443 94 A N -0.581 121.978 122.820 -0.435 0.000 1.908 94 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 94 A C 2.147 179.574 177.584 -0.263 0.000 1.181 94 A CA 1.819 53.588 52.037 -0.446 0.000 0.627 94 A CB -0.631 18.350 19.000 -0.032 0.000 0.818 94 A HN 0.686 nan 8.150 nan 0.000 0.445 95 L N -0.234 120.890 121.223 -0.165 0.000 2.017 95 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 95 L C 2.716 179.496 176.870 -0.150 0.000 1.073 95 L CA 2.254 57.014 54.840 -0.133 0.000 0.745 95 L CB -0.959 41.060 42.059 -0.067 0.000 0.894 95 L HN 0.352 nan 8.230 nan 0.000 0.432 96 A N -0.382 122.364 122.820 -0.124 0.000 1.892 96 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 96 A C 2.461 179.960 177.584 -0.142 0.000 1.188 96 A CA 2.313 54.287 52.037 -0.105 0.000 0.631 96 A CB -1.333 17.625 19.000 -0.069 0.000 0.822 96 A HN 0.607 nan 8.150 nan 0.000 0.447 97 A N -0.718 121.984 122.820 -0.198 0.000 1.877 97 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 97 A C 2.252 179.687 177.584 -0.247 0.000 1.186 97 A CA 1.903 53.855 52.037 -0.141 0.000 0.620 97 A CB -0.689 18.237 19.000 -0.123 0.000 0.822 97 A HN 0.703 nan 8.150 nan 0.000 0.443 98 Q N -1.089 118.403 119.800 -0.514 0.000 2.181 98 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 98 Q C 1.195 176.960 176.000 -0.391 0.000 0.980 98 Q CA 1.561 56.826 55.803 -0.896 0.000 0.862 98 Q CB -0.131 28.195 28.738 -0.687 0.000 0.905 98 Q HN 0.602 nan 8.270 nan 0.000 0.429 99 Q N 0.273 119.945 119.800 -0.214 0.000 2.280 99 Q HA 0.110 4.450 4.340 -0.000 0.000 0.202 99 Q C -0.316 175.649 176.000 -0.058 0.000 0.903 99 Q CA 0.043 55.782 55.803 -0.105 0.000 0.948 99 Q CB 0.391 29.078 28.738 -0.084 0.000 1.058 99 Q HN 0.390 nan 8.270 nan 0.000 0.493 100 R N 0.264 120.740 120.500 -0.041 0.000 3.416 100 R HA -0.175 4.165 4.340 -0.000 0.000 0.263 100 R C -0.599 175.677 176.300 -0.039 0.000 1.053 100 R CA 0.404 56.501 56.100 -0.006 0.000 0.705 100 R CB -2.226 28.081 30.300 0.011 0.000 1.124 100 R HN 0.212 nan 8.270 nan 0.000 0.444 101 I N 0.620 121.160 120.570 -0.051 0.000 2.362 101 I HA 0.413 4.582 4.170 -0.000 0.000 0.289 101 I C 0.850 176.928 176.117 -0.066 0.000 0.994 101 I CA -0.616 60.649 61.300 -0.059 0.000 1.158 101 I CB 1.737 39.704 38.000 -0.054 0.000 1.315 101 I HN 0.191 nan 8.210 nan 0.000 0.451 102 A N 7.695 130.477 122.820 -0.063 0.000 2.340 102 A HA 0.764 5.084 4.320 -0.000 0.000 0.268 102 A C -0.514 177.040 177.584 -0.051 0.000 1.100 102 A CA -0.217 51.793 52.037 -0.045 0.000 0.803 102 A CB 0.471 19.484 19.000 0.023 0.000 1.043 102 A HN 0.701 nan 8.150 nan 0.000 0.488 103 L N 0.933 122.125 121.223 -0.052 0.000 2.354 103 L HA 0.450 4.790 4.340 -0.000 0.000 0.269 103 L C 0.193 177.158 176.870 0.159 0.000 1.005 103 L CA -0.656 54.200 54.840 0.027 0.000 0.819 103 L CB 2.297 44.363 42.059 0.011 0.000 1.311 103 L HN 0.663 nan 8.230 nan 0.000 0.423 104 T N 1.605 116.239 114.554 0.133 0.000 2.889 104 T HA 0.450 4.800 4.350 -0.000 0.000 0.291 104 T C -0.599 174.110 174.700 0.015 0.000 0.995 104 T CA -0.171 62.064 62.100 0.226 0.000 1.092 104 T CB 1.766 70.812 68.868 0.297 0.000 0.954 104 T HN 0.310 nan 8.240 nan 0.000 0.506 105 V N 4.530 124.446 119.914 0.002 0.000 2.925 105 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 105 V C -1.286 174.740 176.094 -0.113 0.000 1.104 105 V CA -0.791 61.267 62.300 -0.403 0.000 0.954 105 V CB 1.800 33.235 31.823 -0.646 0.000 1.022 105 V HN 0.939 nan 8.190 nan 0.000 0.427 106 F N 2.638 122.451 119.950 -0.229 0.000 3.142 106 F HA 0.598 5.125 4.527 -0.000 0.000 0.376 106 F C 0.125 175.885 175.800 -0.066 0.000 1.161 106 F CA -0.690 57.236 58.000 -0.123 0.000 0.988 106 F CB 0.061 38.993 39.000 -0.114 0.000 1.457 106 F HN 0.287 nan 8.300 nan 0.000 0.516 107 R N 0.840 121.101 120.500 -0.399 0.000 2.686 107 R HA 0.453 4.793 4.340 -0.000 0.000 0.283 107 R C 0.912 177.164 176.300 -0.080 0.000 0.978 107 R CA 0.065 56.069 56.100 -0.160 0.000 0.897 107 R CB 2.087 32.288 30.300 -0.165 0.000 1.192 107 R HN 0.185 nan 8.270 nan 0.000 0.457 108 S N 0.676 116.365 115.700 -0.018 0.000 2.387 108 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 108 S C 1.273 175.896 174.600 0.038 0.000 1.026 108 S CA 1.588 59.791 58.200 0.006 0.000 0.972 108 S CB -0.223 62.981 63.200 0.007 0.000 0.814 108 S HN 0.766 nan 8.310 nan 0.000 0.477 109 D N 0.146 120.567 120.400 0.035 0.000 2.218 109 D HA -0.165 4.475 4.640 -0.000 0.000 0.204 109 D C 1.471 177.799 176.300 0.047 0.000 0.976 109 D CA 0.703 54.723 54.000 0.033 0.000 0.853 109 D CB -0.969 39.843 40.800 0.022 0.000 0.939 109 D HN 0.666 nan 8.370 nan 0.000 0.481 110 W N 1.049 122.269 121.300 -0.134 0.000 2.354 110 W HA -0.014 4.646 4.660 -0.000 0.000 0.315 110 W C 1.983 178.431 176.519 -0.118 0.000 1.206 110 W CA 1.256 58.507 57.345 -0.158 0.000 1.290 110 W CB -0.191 29.095 29.460 -0.291 0.000 1.152 110 W HN -0.071 nan 8.180 nan 0.000 0.489 111 L N 0.360 121.758 121.223 0.293 0.000 2.083 111 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 111 L C 2.401 179.382 176.870 0.186 0.000 1.083 111 L CA 1.715 56.696 54.840 0.234 0.000 0.752 111 L CB -0.926 41.208 42.059 0.125 0.000 0.899 111 L HN 0.076 nan 8.230 nan 0.000 0.433 112 E N 0.081 120.342 120.200 0.102 0.000 2.051 112 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 112 E C 2.076 178.694 176.600 0.030 0.000 0.991 112 E CA 1.283 57.727 56.400 0.074 0.000 0.799 112 E CB -0.093 29.630 29.700 0.039 0.000 0.748 112 E HN 0.539 nan 8.360 nan 0.000 0.449 113 E N 0.650 120.818 120.200 -0.054 0.000 2.077 113 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 113 E C 2.060 178.582 176.600 -0.131 0.000 0.989 113 E CA 0.953 57.279 56.400 -0.123 0.000 0.800 113 E CB -0.100 29.461 29.700 -0.232 0.000 0.746 113 E HN 0.225 nan 8.360 nan 0.000 0.452 114 A N 0.711 123.415 122.820 -0.193 0.000 1.930 114 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 114 A C 2.302 180.052 177.584 0.276 0.000 1.175 114 A CA 1.445 53.433 52.037 -0.082 0.000 0.627 114 A CB -0.327 18.549 19.000 -0.207 0.000 0.815 114 A HN 0.106 nan 8.150 nan 0.000 0.443 115 S N -0.082 115.812 115.700 0.324 0.000 2.382 115 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 115 S C 2.216 176.928 174.600 0.187 0.000 1.027 115 S CA 1.100 59.489 58.200 0.315 0.000 0.991 115 S CB -0.366 62.988 63.200 0.256 0.000 0.823 115 S HN 0.782 nan 8.310 nan 0.000 0.469 116 A N 0.800 123.684 122.820 0.107 0.000 2.066 116 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 116 A C 1.834 179.457 177.584 0.065 0.000 1.157 116 A CA 0.846 52.917 52.037 0.057 0.000 0.670 116 A CB -0.375 18.638 19.000 0.023 0.000 0.804 116 A HN 0.481 nan 8.150 nan 0.000 0.453 117 L N -2.730 118.550 121.223 0.095 0.000 2.616 117 L HA 0.264 4.604 4.340 -0.000 0.000 0.229 117 L C 0.197 177.194 176.870 0.212 0.000 1.110 117 L CA 0.045 54.946 54.840 0.103 0.000 0.884 117 L CB 0.170 42.256 42.059 0.046 0.000 1.115 117 L HN 0.448 nan 8.230 nan 0.000 0.481 118 Y N -0.026 120.336 120.300 0.104 0.000 2.470 118 Y HA 0.345 4.895 4.550 -0.000 0.000 0.341 118 Y C -0.000 176.015 175.900 0.192 0.000 1.021 118 Y CA -1.277 56.900 58.100 0.128 0.000 1.025 118 Y CB 1.880 40.443 38.460 0.172 0.000 1.266 118 Y HN -0.049 nan 8.280 nan 0.000 0.448 119 S N 2.794 118.182 115.700 -0.521 0.000 2.941 119 S HA 0.683 5.153 4.470 -0.000 0.000 0.248 119 S C 0.147 174.227 174.600 -0.866 0.000 0.962 119 S CA -0.107 57.837 58.200 -0.425 0.000 1.092 119 S CB -0.009 63.057 63.200 -0.225 0.000 1.113 119 S HN 1.823 nan 8.310 nan 0.000 0.512 120 G N 2.748 110.572 108.800 -1.625 0.000 2.434 120 G HA2 0.059 4.019 3.960 -0.000 0.000 0.671 120 G HA3 0.059 4.019 3.960 -0.000 0.000 0.671 120 G C -2.718 171.893 174.900 -0.483 0.000 1.280 120 G CA -0.196 44.050 45.100 -1.423 0.000 0.975 120 G HN 0.166 nan 8.290 nan 0.000 0.510 121 P HA 0.290 nan 4.420 nan 0.000 0.257 121 P C 0.095 177.504 177.300 0.181 0.000 1.241 121 P CA 0.224 63.306 63.100 -0.030 0.000 0.816 121 P CB 0.163 31.823 31.700 -0.065 0.000 1.150 122 F N 3.536 123.638 119.950 0.253 0.000 2.384 122 F HA 0.390 4.917 4.527 -0.000 0.000 0.338 122 F C -1.625 174.427 175.800 0.421 0.000 1.103 122 F CA -2.980 55.205 58.000 0.309 0.000 1.157 122 F CB -0.087 39.058 39.000 0.242 0.000 1.167 122 F HN -0.132 nan 8.300 nan 0.000 0.529 123 P HA 0.330 nan 4.420 nan 0.000 0.277 123 P C -0.723 176.753 177.300 0.293 0.000 1.240 123 P CA -0.102 63.235 63.100 0.395 0.000 0.798 123 P CB 1.562 33.398 31.700 0.226 0.000 0.979 124 I N 2.388 123.041 120.570 0.138 0.000 2.406 124 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 124 I C 0.074 175.903 176.117 -0.480 0.000 0.999 124 I CA -0.841 60.357 61.300 -0.170 0.000 1.124 124 I CB 1.069 38.835 38.000 -0.390 0.000 1.289 124 I HN 0.333 nan 8.210 nan 0.000 0.441 125 H N 5.810 124.660 119.070 -0.367 0.000 2.552 125 H HA 0.454 5.010 4.556 -0.000 0.000 0.311 125 H C -0.999 174.114 175.328 -0.359 0.000 1.071 125 H CA -0.069 55.834 56.048 -0.242 0.000 1.307 125 H CB 0.604 30.338 29.762 -0.047 0.000 1.416 125 H HN 0.264 nan 8.280 nan 0.000 0.464 126 F N 1.677 121.681 119.950 0.089 0.000 2.450 126 F HA 0.305 4.832 4.527 -0.000 0.000 0.332 126 F C 0.586 176.450 175.800 0.106 0.000 1.093 126 F CA -0.521 57.515 58.000 0.061 0.000 1.003 126 F CB 1.213 40.168 39.000 -0.074 0.000 1.151 126 F HN 0.502 nan 8.300 nan 0.000 0.474 127 H N 3.690 122.935 119.070 0.292 0.000 2.638 127 H HA 0.296 4.852 4.556 -0.000 0.000 0.317 127 H C -0.529 174.985 175.328 0.311 0.000 1.006 127 H CA -0.803 55.433 56.048 0.314 0.000 1.222 127 H CB 2.172 32.135 29.762 0.335 0.000 1.419 127 H HN 0.482 nan 8.280 nan 0.000 0.489 131 D N 2.050 122.398 120.400 -0.086 0.000 2.347 131 D HA 0.361 5.001 4.640 -0.000 0.000 0.235 131 D C 0.688 176.955 176.300 -0.056 0.000 1.149 131 D CA 0.231 54.180 54.000 -0.085 0.000 0.850 131 D CB 1.244 42.020 40.800 -0.039 0.000 1.061 131 D HN 0.726 nan 8.370 nan 0.000 0.487 132 T N 0.186 114.677 114.554 -0.106 0.000 3.054 132 T HA 0.421 4.771 4.350 -0.000 0.000 0.255 132 T C 1.155 175.798 174.700 -0.096 0.000 1.035 132 T CA 0.236 62.251 62.100 -0.141 0.000 0.941 132 T CB 0.648 69.378 68.868 -0.230 0.000 1.026 132 T HN 0.440 nan 8.240 nan 0.000 0.533 133 G N 0.399 109.230 108.800 0.051 0.000 3.859 133 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.220 133 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.220 133 G C 0.855 175.955 174.900 0.333 0.000 0.892 133 G CA 0.183 45.445 45.100 0.269 0.000 0.858 133 G HN 0.169 nan 8.290 nan 0.000 0.625 134 M N 1.286 120.993 119.600 0.177 0.000 2.319 134 M HA 0.187 4.667 4.480 -0.000 0.000 0.265 134 M C 2.083 178.433 176.300 0.083 0.000 1.068 134 M CA 1.799 57.189 55.300 0.150 0.000 1.118 134 M CB -0.995 31.669 32.600 0.107 0.000 1.395 134 M HN 1.172 nan 8.290 nan 0.000 0.435 135 G N 0.714 109.548 108.800 0.056 0.000 2.187 135 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 135 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 135 G C 0.970 175.855 174.900 -0.025 0.000 1.000 135 G CA 1.190 46.304 45.100 0.023 0.000 0.718 135 G HN 0.477 nan 8.290 nan 0.000 0.519 136 R N -1.088 119.375 120.500 -0.062 0.000 1.950 136 R HA 0.653 4.993 4.340 -0.000 0.000 0.200 136 R C 0.942 177.119 176.300 -0.204 0.000 1.476 136 R CA 0.354 56.387 56.100 -0.111 0.000 1.145 136 R CB 0.081 30.315 30.300 -0.110 0.000 0.942 136 R HN 0.335 nan 8.270 nan 0.000 0.484 137 L N -0.629 120.407 121.223 -0.312 0.000 2.303 137 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 137 L C -0.501 176.081 176.870 -0.479 0.000 1.011 137 L CA -0.565 53.920 54.840 -0.592 0.000 0.818 137 L CB 2.231 43.780 42.059 -0.850 0.000 1.326 137 L HN 0.728 nan 8.230 nan 0.000 0.435 138 G N 0.168 108.657 108.800 -0.519 0.000 2.465 138 G HA2 0.057 4.017 3.960 -0.000 0.000 0.681 138 G HA3 0.057 4.017 3.960 -0.000 0.000 0.681 138 G C -1.637 173.284 174.900 0.035 0.000 1.340 138 G CA -0.602 44.394 45.100 -0.173 0.000 0.884 138 G HN 0.475 nan 8.290 nan 0.000 0.650 139 V N 1.114 121.093 119.914 0.108 0.000 2.775 139 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 139 V C 1.025 177.213 176.094 0.158 0.000 1.062 139 V CA 0.819 63.206 62.300 0.146 0.000 1.063 139 V CB 1.348 33.261 31.823 0.151 0.000 0.994 139 V HN 0.857 nan 8.190 nan 0.000 0.483 140 K N 2.478 122.982 120.400 0.174 0.000 2.491 140 K HA 0.286 4.606 4.320 -0.000 0.000 0.211 140 K C -0.565 176.204 176.600 0.281 0.000 1.210 140 K CA -0.228 56.192 56.287 0.222 0.000 1.003 140 K CB 0.617 33.202 32.500 0.141 0.000 1.009 140 K HN 0.734 nan 8.250 nan 0.000 0.577 141 D N 0.886 121.353 120.400 0.112 0.000 2.269 141 D HA 0.024 4.664 4.640 -0.000 0.000 0.244 141 D C 0.319 176.273 176.300 -0.577 0.000 0.992 141 D CA -0.319 53.588 54.000 -0.155 0.000 0.894 141 D CB 2.231 42.960 40.800 -0.118 0.000 1.248 141 D HN -0.002 nan 8.370 nan 0.000 0.468 142 E N 0.720 120.167 120.200 -1.254 0.000 2.072 142 E HA -0.233 4.116 4.350 -0.000 0.000 0.191 142 E C 1.239 177.466 176.600 -0.622 0.000 0.985 142 E CA 1.111 56.569 56.400 -1.570 0.000 0.801 142 E CB 0.265 28.888 29.700 -1.795 0.000 0.750 142 E HN 0.321 nan 8.360 nan 0.000 0.452 143 E N 0.757 120.710 120.200 -0.412 0.000 2.110 143 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 143 E C 1.895 178.407 176.600 -0.146 0.000 0.988 143 E CA 1.126 57.392 56.400 -0.223 0.000 0.804 143 E CB -0.010 29.594 29.700 -0.160 0.000 0.745 143 E HN 0.234 nan 8.360 nan 0.000 0.458 144 E N -0.493 119.630 120.200 -0.129 0.000 2.072 144 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 144 E C 2.072 178.653 176.600 -0.032 0.000 0.985 144 E CA 1.446 57.813 56.400 -0.055 0.000 0.801 144 E CB -0.318 29.371 29.700 -0.019 0.000 0.750 144 E HN 0.283 nan 8.360 nan 0.000 0.452 145 T N 1.540 116.076 114.554 -0.030 0.000 2.684 145 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 145 T C 1.845 176.554 174.700 0.016 0.000 1.036 145 T CA 1.643 63.771 62.100 0.047 0.000 1.148 145 T CB -0.091 68.889 68.868 0.188 0.000 0.863 145 T HN 0.174 nan 8.240 nan 0.000 0.436 146 K N 0.449 120.829 120.400 -0.034 0.000 2.097 146 K HA 0.021 4.340 4.320 -0.000 0.000 0.205 146 K C 2.584 179.175 176.600 -0.015 0.000 1.050 146 K CA 0.577 56.848 56.287 -0.026 0.000 0.938 146 K CB -0.078 32.385 32.500 -0.062 0.000 0.718 146 K HN 0.004 nan 8.250 nan 0.000 0.442 147 R N 1.564 122.050 120.500 -0.023 0.000 2.075 147 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 147 R C 2.064 178.369 176.300 0.007 0.000 1.126 147 R CA 1.292 57.387 56.100 -0.009 0.000 0.963 147 R CB -0.452 29.839 30.300 -0.015 0.000 0.858 147 R HN 0.229 nan 8.270 nan 0.000 0.435 148 I N 0.277 120.848 120.570 0.001 0.000 2.179 148 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 148 I C 2.343 178.465 176.117 0.010 0.000 1.088 148 I CA 1.045 62.341 61.300 -0.007 0.000 1.357 148 I CB -0.204 37.780 38.000 -0.027 0.000 1.051 148 I HN -0.070 nan 8.210 nan 0.000 0.409 149 V N 1.013 120.939 119.914 0.020 0.000 2.343 149 V HA -0.309 3.810 4.120 -0.000 0.000 0.247 149 V C 2.701 178.827 176.094 0.052 0.000 1.051 149 V CA 1.993 64.315 62.300 0.037 0.000 1.036 149 V CB -1.083 30.760 31.823 0.033 0.000 0.654 149 V HN 0.506 nan 8.190 nan 0.000 0.451 150 A N -0.289 122.555 122.820 0.040 0.000 1.902 150 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 150 A C 2.221 179.848 177.584 0.071 0.000 1.181 150 A CA 1.850 53.913 52.037 0.043 0.000 0.623 150 A CB -0.527 18.487 19.000 0.024 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.443 151 L N -0.722 120.552 121.223 0.086 0.000 2.093 151 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 151 L C 2.445 179.463 176.870 0.246 0.000 1.085 151 L CA 1.007 55.931 54.840 0.141 0.000 0.755 151 L CB -0.399 41.743 42.059 0.138 0.000 0.904 151 L HN 0.380 nan 8.230 nan 0.000 0.435 152 I N -0.471 120.236 120.570 0.227 0.000 2.202 152 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 152 I C 2.413 178.701 176.117 0.286 0.000 1.091 152 I CA 1.262 62.766 61.300 0.339 0.000 1.368 152 I CB -0.255 37.866 38.000 0.202 0.000 1.058 152 I HN 0.272 nan 8.210 nan 0.000 0.410 153 E N 0.478 120.778 120.200 0.168 0.000 2.110 153 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 153 E C 2.274 178.934 176.600 0.101 0.000 0.988 153 E CA 0.933 57.404 56.400 0.119 0.000 0.804 153 E CB -0.095 29.649 29.700 0.073 0.000 0.745 153 E HN 0.337 nan 8.360 nan 0.000 0.458 154 R N 0.411 120.968 120.500 0.095 0.000 2.075 154 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 154 R C 1.176 177.488 176.300 0.019 0.000 1.126 154 R CA 0.700 56.827 56.100 0.045 0.000 0.963 154 R CB -0.059 30.260 30.300 0.032 0.000 0.858 154 R HN 0.117 nan 8.270 nan 0.000 0.435 155 H N 2.043 121.084 119.070 -0.049 0.000 2.899 155 H HA 0.047 4.602 4.556 -0.000 0.000 0.303 155 H C -1.690 173.582 175.328 -0.094 0.000 1.042 155 H CA -1.887 54.041 56.048 -0.201 0.000 1.479 155 H CB 1.694 31.025 29.762 -0.719 0.000 1.493 155 H HN 0.157 nan 8.280 nan 0.000 0.534 156 P HA -0.121 nan 4.420 nan 0.000 0.226 156 P C 0.072 177.292 177.300 -0.134 0.000 1.146 156 P CA 1.303 64.351 63.100 -0.087 0.000 0.773 156 P CB 0.320 31.888 31.700 -0.220 0.000 0.772 157 H N -2.849 116.449 119.070 0.381 0.000 2.784 157 H HA 0.279 4.835 4.556 -0.000 0.000 0.273 157 H C 0.014 175.633 175.328 0.486 0.000 1.112 157 H CA -0.310 55.948 56.048 0.349 0.000 1.162 157 H CB -0.092 29.884 29.762 0.358 0.000 1.586 157 H HN -0.009 nan 8.280 nan 0.000 0.548 158 F N 1.375 121.496 119.950 0.285 0.000 2.420 158 F HA 0.461 4.988 4.527 -0.000 0.000 0.342 158 F C 0.161 176.065 175.800 0.173 0.000 1.113 158 F CA -1.599 56.570 58.000 0.281 0.000 1.059 158 F CB 1.163 40.370 39.000 0.346 0.000 1.128 158 F HN -0.266 nan 8.300 nan 0.000 0.475 159 V N 4.885 124.946 119.914 0.244 0.000 2.709 159 V HA 0.314 4.434 4.120 -0.000 0.000 0.308 159 V C -0.757 175.411 176.094 0.123 0.000 1.062 159 V CA -0.871 61.464 62.300 0.057 0.000 0.901 159 V CB 2.444 34.093 31.823 -0.290 0.000 1.003 159 V HN 0.461 nan 8.190 nan 0.000 0.425 160 L N 3.699 124.994 121.223 0.120 0.000 2.358 160 L HA 0.396 4.736 4.340 -0.000 0.000 0.274 160 L C 1.259 178.149 176.870 0.033 0.000 1.136 160 L CA 0.655 55.558 54.840 0.106 0.000 0.970 160 L CB 0.247 42.355 42.059 0.082 0.000 1.314 160 L HN 0.849 nan 8.230 nan 0.000 0.427 161 E N 2.475 122.679 120.200 0.007 0.000 2.152 161 E HA 0.129 4.479 4.350 -0.000 0.000 0.192 161 E C 0.606 177.051 176.600 -0.258 0.000 0.983 161 E CA 0.757 57.128 56.400 -0.048 0.000 0.818 161 E CB 0.319 30.061 29.700 0.069 0.000 0.758 161 E HN 0.783 nan 8.360 nan 0.000 0.467 162 G N -0.151 108.384 108.800 -0.441 0.000 2.548 162 G HA2 0.479 4.439 3.960 -0.000 0.000 0.301 162 G HA3 0.479 4.439 3.960 -0.000 0.000 0.301 162 G C -1.686 173.183 174.900 -0.052 0.000 1.349 162 G CA -0.478 44.426 45.100 -0.326 0.000 0.792 162 G HN 0.226 nan 8.290 nan 0.000 0.481 163 L N -1.697 119.624 121.223 0.163 0.000 2.506 163 L HA 0.960 5.300 4.340 -0.000 0.000 0.257 163 L C -1.181 175.865 176.870 0.293 0.000 0.964 163 L CA -1.255 53.726 54.840 0.234 0.000 0.836 163 L CB 2.300 44.407 42.059 0.080 0.000 1.384 163 L HN 1.206 nan 8.230 nan 0.000 0.410 164 Y N -0.762 119.491 120.300 -0.078 0.000 2.764 164 Y HA 0.908 5.458 4.550 -0.000 0.000 0.331 164 Y C -0.966 174.736 175.900 -0.330 0.000 1.280 164 Y CA -0.563 57.330 58.100 -0.345 0.000 1.065 164 Y CB 1.387 39.223 38.460 -1.038 0.000 1.319 164 Y HN 0.868 nan 8.280 nan 0.000 0.453 165 T N -0.721 113.444 114.554 -0.649 0.000 2.778 165 T HA 0.535 4.885 4.350 -0.000 0.000 0.293 165 T C -2.410 171.972 174.700 -0.531 0.000 1.144 165 T CA -0.456 61.210 62.100 -0.724 0.000 1.010 165 T CB 1.394 69.667 68.868 -0.991 0.000 1.325 165 T HN 1.024 nan 8.240 nan 0.000 0.515 166 H N -0.017 118.714 119.070 -0.565 0.000 2.771 166 H HA 0.628 5.184 4.556 -0.000 0.000 0.361 166 H C -1.507 173.608 175.328 -0.355 0.000 1.108 166 H CA -0.641 55.173 56.048 -0.390 0.000 1.201 166 H CB 0.687 30.371 29.762 -0.130 0.000 1.681 166 H HN 0.382 nan 8.280 nan 0.000 0.534 167 F N 2.736 122.460 119.950 -0.377 0.000 2.396 167 F HA 0.411 4.938 4.527 -0.000 0.000 0.343 167 F C 1.254 177.030 175.800 -0.040 0.000 1.104 167 F CA 0.053 58.002 58.000 -0.085 0.000 1.161 167 F CB 1.458 40.538 39.000 0.134 0.000 1.146 167 F HN 0.752 nan 8.300 nan 0.000 0.522 168 A N 1.282 124.318 122.820 0.360 0.000 2.095 168 A HA 0.070 4.390 4.320 -0.000 0.000 0.212 168 A C 1.347 179.084 177.584 0.256 0.000 1.162 168 A CA 1.140 53.349 52.037 0.288 0.000 0.753 168 A CB -0.528 18.654 19.000 0.303 0.000 0.840 168 A HN 0.743 nan 8.150 nan 0.000 0.468 169 T N -4.643 110.114 114.554 0.339 0.000 3.393 169 T HA 0.525 4.875 4.350 -0.000 0.000 0.298 169 T C 1.095 175.889 174.700 0.157 0.000 1.004 169 T CA 0.578 62.822 62.100 0.240 0.000 0.956 169 T CB 0.302 69.342 68.868 0.288 0.000 1.182 169 T HN 0.376 nan 8.240 nan 0.000 0.497 170 A N 2.505 125.399 122.820 0.124 0.000 2.178 170 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 170 A C 1.842 179.332 177.584 -0.157 0.000 1.157 170 A CA 1.286 53.222 52.037 -0.169 0.000 0.689 170 A CB -0.404 18.545 19.000 -0.084 0.000 0.787 170 A HN 0.720 nan 8.150 nan 0.000 0.465 171 D N -0.580 119.803 120.400 -0.027 0.000 2.388 171 D HA 0.094 4.734 4.640 -0.000 0.000 0.221 171 D C -0.100 176.189 176.300 -0.018 0.000 1.133 171 D CA -0.084 53.902 54.000 -0.024 0.000 0.831 171 D CB -0.158 40.667 40.800 0.041 0.000 0.962 171 D HN 0.482 nan 8.370 nan 0.000 0.502 172 E N 0.136 120.329 120.200 -0.013 0.000 2.179 172 E HA 0.233 4.583 4.350 -0.000 0.000 0.275 172 E C 0.968 177.565 176.600 -0.006 0.000 0.945 172 E CA -0.742 55.661 56.400 0.006 0.000 0.792 172 E CB 2.940 32.663 29.700 0.039 0.000 1.125 172 E HN -0.242 nan 8.360 nan 0.000 0.397 173 V N 2.313 122.224 119.914 -0.004 0.000 2.252 173 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 173 V C 1.185 177.293 176.094 0.024 0.000 1.056 173 V CA 1.437 63.735 62.300 -0.003 0.000 1.022 173 V CB -0.454 31.368 31.823 -0.002 0.000 0.641 173 V HN 0.736 nan 8.190 nan 0.000 0.445 174 N N 1.356 120.078 118.700 0.036 0.000 2.468 174 N HA -0.046 4.694 4.740 -0.000 0.000 0.265 174 N C 0.704 176.268 175.510 0.090 0.000 1.199 174 N CA 0.992 54.077 53.050 0.058 0.000 0.928 174 N CB 1.385 39.905 38.487 0.055 0.000 1.059 174 N HN 0.518 nan 8.380 nan 0.000 0.467 175 T N -0.238 114.381 114.554 0.110 0.000 3.214 175 T HA 0.140 4.490 4.350 -0.000 0.000 0.264 175 T C 0.622 175.442 174.700 0.199 0.000 1.012 175 T CA -0.461 61.742 62.100 0.172 0.000 0.901 175 T CB 0.200 69.170 68.868 0.171 0.000 1.070 175 T HN 0.279 nan 8.240 nan 0.000 0.561 176 D N 1.447 121.947 120.400 0.166 0.000 2.088 176 D HA -0.119 4.521 4.640 -0.000 0.000 0.191 176 D C 1.424 177.861 176.300 0.229 0.000 0.992 176 D CA 1.351 55.448 54.000 0.161 0.000 0.831 176 D CB -0.440 40.438 40.800 0.131 0.000 0.973 176 D HN 0.436 nan 8.370 nan 0.000 0.447 177 Y N 0.279 120.673 120.300 0.155 0.000 2.181 177 Y HA -0.208 4.342 4.550 -0.000 0.000 0.288 177 Y C 2.200 178.262 175.900 0.271 0.000 1.146 177 Y CA 1.059 59.290 58.100 0.219 0.000 1.164 177 Y CB -0.569 38.000 38.460 0.181 0.000 0.982 177 Y HN -0.059 nan 8.280 nan 0.000 0.515 178 F N 0.785 120.811 119.950 0.127 0.000 2.043 178 F HA -0.299 4.228 4.527 -0.000 0.000 0.297 178 F C 2.775 178.510 175.800 -0.107 0.000 1.121 178 F CA 2.319 60.293 58.000 -0.044 0.000 1.199 178 F CB -1.173 37.756 39.000 -0.118 0.000 0.968 178 F HN 0.116 nan 8.300 nan 0.000 0.478 179 S N -0.296 115.294 115.700 -0.183 0.000 2.387 179 S HA -0.354 4.116 4.470 -0.000 0.000 0.230 179 S C 2.053 176.549 174.600 -0.173 0.000 1.035 179 S CA 1.410 59.450 58.200 -0.266 0.000 1.014 179 S CB -1.815 61.345 63.200 -0.066 0.000 0.836 179 S HN 0.671 nan 8.310 nan 0.000 0.466 180 Y N 2.312 122.491 120.300 -0.202 0.000 2.128 180 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 180 Y C 2.579 178.331 175.900 -0.246 0.000 1.154 180 Y CA 1.936 59.908 58.100 -0.212 0.000 1.149 180 Y CB -0.840 37.461 38.460 -0.266 0.000 0.976 180 Y HN 0.310 nan 8.280 nan 0.000 0.505 181 Q N -1.402 118.034 119.800 -0.606 0.000 2.124 181 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 181 Q C 2.118 177.985 176.000 -0.222 0.000 0.977 181 Q CA 1.913 57.413 55.803 -0.504 0.000 0.850 181 Q CB -0.525 28.139 28.738 -0.123 0.000 0.901 181 Q HN 0.697 nan 8.270 nan 0.000 0.429 182 Y N 1.060 121.165 120.300 -0.325 0.000 2.200 182 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 182 Y C 2.266 178.117 175.900 -0.082 0.000 1.137 182 Y CA 1.801 59.807 58.100 -0.156 0.000 1.163 182 Y CB -0.202 37.950 38.460 -0.512 0.000 0.988 182 Y HN -0.010 nan 8.280 nan 0.000 0.518 183 T N 0.745 115.224 114.554 -0.126 0.000 2.821 183 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 183 T C 1.998 176.566 174.700 -0.219 0.000 1.046 183 T CA 1.119 63.133 62.100 -0.143 0.000 1.139 183 T CB -0.182 68.638 68.868 -0.080 0.000 0.871 183 T HN 0.164 nan 8.240 nan 0.000 0.454 184 R N 0.183 120.478 120.500 -0.342 0.000 2.115 184 R HA 0.024 4.364 4.340 -0.000 0.000 0.230 184 R C 2.109 178.267 176.300 -0.236 0.000 1.111 184 R CA 0.806 56.699 56.100 -0.346 0.000 0.976 184 R CB -0.770 29.192 30.300 -0.564 0.000 0.870 184 R HN 0.394 nan 8.270 nan 0.000 0.445 185 F N 1.317 121.032 119.950 -0.391 0.000 2.146 185 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 185 F C 2.034 177.602 175.800 -0.388 0.000 1.096 185 F CA 1.186 58.954 58.000 -0.386 0.000 1.275 185 F CB -0.494 38.297 39.000 -0.347 0.000 1.008 185 F HN -0.088 nan 8.300 nan 0.000 0.480 186 L N -0.622 120.369 121.223 -0.387 0.000 2.017 186 L HA -0.282 4.058 4.340 -0.000 0.000 0.208 186 L C 2.767 179.405 176.870 -0.386 0.000 1.073 186 L CA 1.868 56.462 54.840 -0.410 0.000 0.745 186 L CB -1.202 40.702 42.059 -0.258 0.000 0.894 186 L HN 0.284 nan 8.230 nan 0.000 0.432 187 H N 0.445 119.274 119.070 -0.402 0.000 2.387 187 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 187 H C 2.195 177.085 175.328 -0.730 0.000 1.090 187 H CA 1.720 57.521 56.048 -0.412 0.000 1.332 187 H CB 0.110 29.691 29.762 -0.302 0.000 1.386 187 H HN 0.307 nan 8.280 nan 0.000 0.516 188 M N 0.058 119.157 119.600 -0.835 0.000 2.254 188 M HA -0.080 4.400 4.480 -0.000 0.000 0.265 188 M C 2.616 178.342 176.300 -0.956 0.000 1.066 188 M CA 0.738 55.169 55.300 -1.448 0.000 1.123 188 M CB -0.003 31.967 32.600 -1.049 0.000 1.388 188 M HN 0.167 nan 8.290 nan 0.000 0.425 189 L N -0.038 120.740 121.223 -0.742 0.000 2.127 189 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 189 L C 2.288 178.936 176.870 -0.371 0.000 1.089 189 L CA 0.898 55.395 54.840 -0.572 0.000 0.757 189 L CB -0.765 40.879 42.059 -0.691 0.000 0.899 189 L HN 0.296 nan 8.230 nan 0.000 0.434 190 E N -0.566 119.388 120.200 -0.410 0.000 2.401 190 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 190 E C 1.853 178.424 176.600 -0.048 0.000 1.023 190 E CA 0.747 57.002 56.400 -0.241 0.000 0.859 190 E CB -0.087 29.440 29.700 -0.288 0.000 0.780 190 E HN 0.578 nan 8.360 nan 0.000 0.523 191 W N 0.655 121.837 121.300 -0.198 0.000 2.519 191 W HA 0.073 4.733 4.660 -0.000 0.000 0.266 191 W C 0.798 177.254 176.519 -0.105 0.000 1.253 191 W CA -0.040 57.222 57.345 -0.139 0.000 1.274 191 W CB -0.568 28.824 29.460 -0.113 0.000 1.114 191 W HN -0.059 nan 8.180 nan 0.000 0.596 192 L N 3.453 124.732 121.223 0.095 0.000 2.367 192 L HA 0.069 4.409 4.340 -0.000 0.000 0.275 192 L C -0.291 176.585 176.870 0.010 0.000 1.129 192 L CA -1.295 53.565 54.840 0.034 0.000 0.839 192 L CB 0.476 42.522 42.059 -0.022 0.000 1.133 192 L HN -0.306 nan 8.230 nan 0.000 0.453 193 P HA -0.043 nan 4.420 nan 0.000 0.221 193 P C 0.050 177.347 177.300 -0.004 0.000 1.150 193 P CA 0.664 63.767 63.100 0.005 0.000 0.800 193 P CB 0.497 32.202 31.700 0.008 0.000 0.787 194 S N -0.582 115.115 115.700 -0.006 0.000 2.547 194 S HA 0.368 4.838 4.470 -0.000 0.000 0.281 194 S C -0.480 174.104 174.600 -0.025 0.000 1.118 194 S CA -0.745 57.448 58.200 -0.011 0.000 0.947 194 S CB 2.376 65.577 63.200 0.001 0.000 1.053 194 S HN -0.030 nan 8.310 nan 0.000 0.482 195 R N 2.462 122.941 120.500 -0.035 0.000 2.288 195 R HA 0.282 4.622 4.340 -0.000 0.000 0.330 195 R C -2.545 173.733 176.300 -0.037 0.000 1.069 195 R CA -1.324 54.742 56.100 -0.055 0.000 0.941 195 R CB -0.184 30.081 30.300 -0.059 0.000 0.998 195 R HN 0.296 nan 8.270 nan 0.000 0.452 196 P HA -0.026 nan 4.420 nan 0.000 0.267 196 P C -2.066 175.219 177.300 -0.025 0.000 1.201 196 P CA -0.977 62.106 63.100 -0.027 0.000 0.775 196 P CB 0.475 32.154 31.700 -0.036 0.000 0.854 197 P HA -0.093 nan 4.420 nan 0.000 0.219 197 P C -0.057 177.223 177.300 -0.033 0.000 1.146 197 P CA 1.475 64.567 63.100 -0.012 0.000 0.808 197 P CB 0.351 32.053 31.700 0.004 0.000 0.779 198 L N 0.382 121.580 121.223 -0.042 0.000 2.318 198 L HA 0.361 4.701 4.340 -0.000 0.000 0.277 198 L C -0.484 176.451 176.870 0.109 0.000 1.008 198 L CA -0.839 53.987 54.840 -0.024 0.000 0.846 198 L CB 2.337 44.358 42.059 -0.063 0.000 1.220 198 L HN -0.341 nan 8.230 nan 0.000 0.423 199 V N 2.787 122.779 119.914 0.130 0.000 2.417 199 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 199 V C -0.553 175.746 176.094 0.342 0.000 1.024 199 V CA -0.542 61.848 62.300 0.151 0.000 0.861 199 V CB 1.504 33.229 31.823 -0.163 0.000 0.985 199 V HN 0.861 nan 8.190 nan 0.000 0.436 200 H N 1.363 120.541 119.070 0.180 0.000 3.012 200 H HA 0.690 5.246 4.556 -0.000 0.000 0.367 200 H C 0.165 175.604 175.328 0.185 0.000 1.211 200 H CA -0.471 55.718 56.048 0.235 0.000 1.139 200 H CB 1.692 31.543 29.762 0.148 0.000 1.838 200 H HN 0.640 nan 8.280 nan 0.000 0.550 201 C N -0.055 119.385 119.300 0.234 0.000 4.921 201 C HA 0.755 5.215 4.460 -0.000 0.000 0.477 201 C C 0.824 175.869 174.990 0.091 0.000 1.492 201 C CA 0.257 59.208 59.018 -0.112 0.000 2.292 201 C CB -0.469 27.066 27.740 -0.341 0.000 3.214 201 C HN 1.002 nan 8.230 nan 0.000 0.562 202 A N 3.281 126.348 122.820 0.411 0.000 2.331 202 A HA 0.673 4.993 4.320 -0.000 0.000 0.283 202 A C 0.260 178.066 177.584 0.371 0.000 1.142 202 A CA 0.097 52.431 52.037 0.496 0.000 0.812 202 A CB 0.424 19.705 19.000 0.468 0.000 1.074 202 A HN 0.775 nan 8.150 nan 0.000 0.497 203 N N 1.165 120.080 118.700 0.359 0.000 2.752 203 N HA 0.270 5.010 4.740 -0.000 0.000 0.316 203 N C 0.925 176.627 175.510 0.320 0.000 1.343 203 N CA 0.005 53.256 53.050 0.336 0.000 0.875 203 N CB -0.447 38.235 38.487 0.325 0.000 1.120 203 N HN 0.289 nan 8.380 nan 0.000 0.562 204 S N -0.509 115.356 115.700 0.276 0.000 2.348 204 S HA -0.091 4.379 4.470 -0.000 0.000 0.221 204 S C 1.931 176.634 174.600 0.173 0.000 1.033 204 S CA 1.536 59.884 58.200 0.248 0.000 1.010 204 S CB -0.928 62.278 63.200 0.011 0.000 0.891 204 S HN 0.709 nan 8.310 nan 0.000 0.442 205 A N 1.605 124.490 122.820 0.107 0.000 1.883 205 A HA -0.000 4.320 4.320 -0.000 0.000 0.217 205 A C 2.362 179.906 177.584 -0.067 0.000 1.186 205 A CA 1.992 54.029 52.037 0.000 0.000 0.624 205 A CB -1.227 17.772 19.000 -0.001 0.000 0.822 205 A HN 0.536 nan 8.150 nan 0.000 0.444 206 A N 0.151 122.988 122.820 0.029 0.000 1.873 206 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 206 A C 2.547 180.192 177.584 0.102 0.000 1.186 206 A CA 2.471 54.538 52.037 0.050 0.000 0.616 206 A CB -1.077 18.106 19.000 0.305 0.000 0.823 206 A HN 1.031 nan 8.150 nan 0.000 0.442 207 S N 0.125 115.923 115.700 0.163 0.000 2.368 207 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 207 S C 1.870 176.488 174.600 0.029 0.000 1.030 207 S CA 1.531 59.811 58.200 0.133 0.000 0.999 207 S CB -0.730 62.567 63.200 0.161 0.000 0.844 207 S HN 0.425 nan 8.310 nan 0.000 0.459 208 L N 0.359 121.582 121.223 -0.001 0.000 2.156 208 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 208 L C 3.198 179.938 176.870 -0.217 0.000 1.095 208 L CA 0.997 55.790 54.840 -0.079 0.000 0.770 208 L CB -0.320 41.690 42.059 -0.082 0.000 0.914 208 L HN 0.277 nan 8.230 nan 0.000 0.439 209 R N -0.568 119.701 120.500 -0.386 0.000 2.112 209 R HA 0.037 4.377 4.340 -0.000 0.000 0.216 209 R C 0.004 175.693 176.300 -1.018 0.000 1.080 209 R CA 0.789 56.402 56.100 -0.811 0.000 0.996 209 R CB 0.325 29.892 30.300 -1.223 0.000 0.902 209 R HN 0.182 nan 8.270 nan 0.000 0.449 210 F N 0.524 120.422 119.950 -0.088 0.000 2.564 210 F HA 0.308 4.835 4.527 -0.000 0.000 0.329 210 F C -1.756 174.026 175.800 -0.030 0.000 1.458 210 F CA -2.404 55.554 58.000 -0.071 0.000 1.117 210 F CB 1.331 40.275 39.000 -0.094 0.000 1.383 210 F HN -0.120 nan 8.300 nan 0.000 0.571 211 P HA -0.171 nan 4.420 nan 0.000 0.226 211 P C 0.636 177.974 177.300 0.064 0.000 1.146 211 P CA 1.405 64.541 63.100 0.060 0.000 0.773 211 P CB 0.202 31.913 31.700 0.020 0.000 0.772 212 D N -1.029 119.410 120.400 0.065 0.000 2.339 212 D HA -0.047 4.593 4.640 -0.000 0.000 0.217 212 D C 1.180 177.475 176.300 -0.008 0.000 1.050 212 D CA 0.169 54.188 54.000 0.032 0.000 0.856 212 D CB -0.384 40.433 40.800 0.028 0.000 0.922 212 D HN 0.190 nan 8.370 nan 0.000 0.518 213 R N 0.158 120.658 120.500 0.000 0.000 2.727 213 R HA 0.159 4.499 4.340 -0.000 0.000 0.410 213 R C 0.426 176.703 176.300 -0.039 0.000 1.101 213 R CA 0.146 56.182 56.100 -0.106 0.000 1.045 213 R CB 0.557 30.717 30.300 -0.233 0.000 1.380 213 R HN 0.165 nan 8.270 nan 0.000 0.587 214 T N -2.621 111.957 114.554 0.041 0.000 3.145 214 T HA 0.184 4.534 4.350 -0.000 0.000 0.255 214 T C 0.710 175.601 174.700 0.317 0.000 1.039 214 T CA -0.259 61.971 62.100 0.217 0.000 0.928 214 T CB -0.350 68.643 68.868 0.209 0.000 1.029 214 T HN 0.112 nan 8.240 nan 0.000 0.554 215 F N 2.797 122.889 119.950 0.237 0.000 2.756 215 F HA -0.359 4.168 4.527 -0.000 0.000 0.240 215 F C 1.562 177.444 175.800 0.136 0.000 1.487 215 F CA 1.965 60.079 58.000 0.189 0.000 1.859 215 F CB -1.219 37.919 39.000 0.230 0.000 1.319 215 F HN 0.477 nan 8.300 nan 0.000 0.230 216 N N 1.022 119.935 118.700 0.355 0.000 2.187 216 N HA 0.299 5.039 4.740 -0.000 0.000 0.212 216 N C -0.148 175.390 175.510 0.045 0.000 1.152 216 N CA 0.542 53.677 53.050 0.141 0.000 0.872 216 N CB 1.791 40.294 38.487 0.027 0.000 1.025 216 N HN 0.660 nan 8.380 nan 0.000 0.514 217 M N 1.579 121.274 119.600 0.158 0.000 2.389 217 M HA 0.231 4.711 4.480 -0.000 0.000 0.291 217 M C -2.212 174.209 176.300 0.201 0.000 1.128 217 M CA -0.727 54.638 55.300 0.109 0.000 0.942 217 M CB 2.362 34.926 32.600 -0.060 0.000 1.783 217 M HN -0.067 nan 8.290 nan 0.000 0.501 218 V N 1.466 121.476 119.914 0.161 0.000 2.715 218 V HA 0.722 4.842 4.120 -0.000 0.000 0.310 218 V C -0.765 175.441 176.094 0.186 0.000 1.054 218 V CA -0.770 61.651 62.300 0.201 0.000 0.928 218 V CB 1.924 33.842 31.823 0.158 0.000 1.007 218 V HN 0.964 nan 8.190 nan 0.000 0.437 219 R N 3.110 123.758 120.500 0.248 0.000 2.346 219 R HA 0.408 4.748 4.340 -0.000 0.000 0.309 219 R C -1.280 175.202 176.300 0.302 0.000 1.119 219 R CA -0.355 55.883 56.100 0.229 0.000 1.112 219 R CB 0.881 31.319 30.300 0.231 0.000 1.132 219 R HN 0.721 nan 8.270 nan 0.000 0.538 220 F N 2.173 122.156 119.950 0.055 0.000 2.438 220 F HA 0.289 4.816 4.527 -0.000 0.000 0.360 220 F C 0.813 176.593 175.800 -0.033 0.000 1.118 220 F CA -0.069 57.939 58.000 0.015 0.000 1.164 220 F CB 0.783 39.762 39.000 -0.035 0.000 1.131 220 F HN 0.514 nan 8.300 nan 0.000 0.527 221 G N 4.904 113.591 108.800 -0.189 0.000 2.694 221 G HA2 0.005 3.964 3.960 -0.000 0.000 0.212 221 G HA3 0.005 3.964 3.960 -0.000 0.000 0.212 221 G C 1.081 175.726 174.900 -0.426 0.000 2.030 221 G CA 0.156 45.118 45.100 -0.230 0.000 0.731 221 G HN 0.539 nan 8.290 nan 0.000 0.795 222 I N 2.011 122.513 120.570 -0.113 0.000 2.181 222 I HA -0.234 3.936 4.170 -0.000 0.000 0.247 222 I C 2.909 178.848 176.117 -0.296 0.000 1.081 222 I CA 2.085 63.299 61.300 -0.143 0.000 1.340 222 I CB -0.284 37.496 38.000 -0.366 0.000 1.036 222 I HN 0.269 nan 8.210 nan 0.000 0.417 223 A N -0.385 122.128 122.820 -0.511 0.000 1.969 223 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 223 A C 2.442 179.654 177.584 -0.621 0.000 1.169 223 A CA 1.776 53.500 52.037 -0.521 0.000 0.635 223 A CB -0.803 17.930 19.000 -0.445 0.000 0.810 223 A HN 0.621 nan 8.150 nan 0.000 0.445 224 M N -1.467 117.469 119.600 -1.107 0.000 2.213 224 M HA -0.166 4.313 4.480 -0.000 0.000 0.263 224 M C 1.073 177.003 176.300 -0.616 0.000 1.062 224 M CA 1.681 56.525 55.300 -0.760 0.000 1.105 224 M CB -0.178 31.887 32.600 -0.893 0.000 1.385 224 M HN 0.486 nan 8.290 nan 0.000 0.417 225 Y N 0.016 120.092 120.300 -0.373 0.000 2.490 225 Y HA 0.326 4.876 4.550 -0.000 0.000 0.281 225 Y C 1.548 177.368 175.900 -0.134 0.000 1.174 225 Y CA 0.446 58.348 58.100 -0.330 0.000 1.295 225 Y CB -0.345 37.779 38.460 -0.559 0.000 1.062 225 Y HN 0.486 nan 8.280 nan 0.000 0.522 226 G N 0.657 109.431 108.800 -0.043 0.000 2.147 226 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 226 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 226 G C -0.321 174.580 174.900 0.002 0.000 1.005 226 G CA -0.063 45.044 45.100 0.012 0.000 0.713 226 G HN 0.281 nan 8.290 nan 0.000 0.515 227 L N 0.239 121.434 121.223 -0.046 0.000 2.329 227 L HA 0.771 5.110 4.340 -0.000 0.000 0.279 227 L C 0.922 177.721 176.870 -0.117 0.000 1.014 227 L CA -0.752 54.046 54.840 -0.070 0.000 0.814 227 L CB 1.892 43.895 42.059 -0.095 0.000 1.257 227 L HN 0.284 nan 8.230 nan 0.000 0.424 228 A N 4.081 126.851 122.820 -0.085 0.000 2.477 228 A HA 0.324 4.644 4.320 -0.000 0.000 0.246 228 A C -1.709 175.834 177.584 -0.069 0.000 1.078 228 A CA -0.944 51.047 52.037 -0.077 0.000 0.770 228 A CB 0.070 19.041 19.000 -0.049 0.000 1.011 228 A HN 0.621 nan 8.150 nan 0.000 0.494 229 P HA -0.087 nan 4.420 nan 0.000 0.216 229 P C 0.334 177.709 177.300 0.126 0.000 1.150 229 P CA 2.012 65.154 63.100 0.070 0.000 0.843 229 P CB 0.137 31.877 31.700 0.068 0.000 0.787 230 S N -6.048 109.682 115.700 0.050 0.000 2.578 230 S HA 0.376 4.846 4.470 -0.000 0.000 0.272 230 S C -2.697 171.910 174.600 0.012 0.000 1.145 230 S CA -1.261 56.969 58.200 0.049 0.000 0.835 230 S CB 1.244 64.474 63.200 0.050 0.000 1.104 230 S HN -0.304 nan 8.310 nan 0.000 0.458 231 P HA 0.080 nan 4.420 nan 0.000 0.215 231 P C 1.686 178.981 177.300 -0.009 0.000 1.153 231 P CA 1.891 64.991 63.100 -0.000 0.000 0.853 231 P CB -0.351 31.351 31.700 0.004 0.000 0.788 232 G N -0.629 108.166 108.800 -0.008 0.000 2.443 232 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 232 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 232 G C 1.467 176.349 174.900 -0.031 0.000 1.131 232 G CA 0.161 45.252 45.100 -0.015 0.000 0.775 232 G HN 0.288 nan 8.290 nan 0.000 0.547 233 I N -0.498 120.049 120.570 -0.038 0.000 3.030 233 I HA 0.079 4.249 4.170 -0.000 0.000 0.270 233 I C 2.445 178.517 176.117 -0.075 0.000 1.211 233 I CA 0.329 61.589 61.300 -0.067 0.000 1.479 233 I CB -0.007 37.949 38.000 -0.074 0.000 1.105 233 I HN 0.070 nan 8.210 nan 0.000 0.447 234 K N 1.636 122.003 120.400 -0.056 0.000 2.077 234 K HA -0.177 4.143 4.320 -0.000 0.000 0.213 234 K C -0.868 175.695 176.600 -0.063 0.000 1.051 234 K CA 1.938 58.190 56.287 -0.058 0.000 0.929 234 K CB -1.476 31.002 32.500 -0.037 0.000 0.715 234 K HN 0.389 nan 8.250 nan 0.000 0.451 235 P HA -0.063 nan 4.420 nan 0.000 0.252 235 P C 0.538 177.799 177.300 -0.064 0.000 1.265 235 P CA 1.045 64.117 63.100 -0.048 0.000 0.775 235 P CB 0.047 31.726 31.700 -0.035 0.000 1.128 236 L N -1.926 119.244 121.223 -0.089 0.000 2.781 236 L HA 0.182 4.522 4.340 -0.000 0.000 0.245 236 L C 0.492 177.273 176.870 -0.148 0.000 1.118 236 L CA -0.487 54.282 54.840 -0.118 0.000 0.918 236 L CB 0.027 42.000 42.059 -0.144 0.000 1.246 236 L HN -0.121 nan 8.230 nan 0.000 0.526 237 L N 2.691 123.825 121.223 -0.148 0.000 2.513 237 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 237 L C -0.664 176.098 176.870 -0.180 0.000 1.187 237 L CA -0.560 54.159 54.840 -0.202 0.000 0.895 237 L CB -0.133 41.796 42.059 -0.217 0.000 1.147 237 L HN -0.082 nan 8.230 nan 0.000 0.483 238 P HA -0.133 nan 4.420 nan 0.000 0.220 238 P C -0.566 176.756 177.300 0.038 0.000 1.148 238 P CA 1.236 64.297 63.100 -0.065 0.000 0.803 238 P CB 0.093 31.787 31.700 -0.010 0.000 0.782 239 Y N -3.080 117.212 120.300 -0.014 0.000 2.571 239 Y HA 0.765 5.315 4.550 -0.000 0.000 0.341 239 Y C -3.104 172.800 175.900 0.007 0.000 1.076 239 Y CA -3.618 54.480 58.100 -0.003 0.000 1.029 239 Y CB -0.421 38.039 38.460 -0.000 0.000 1.308 239 Y HN -0.364 nan 8.280 nan 0.000 0.461 240 P HA 0.182 nan 4.420 nan 0.000 0.267 240 P C -0.701 176.718 177.300 0.197 0.000 1.209 240 P CA 0.170 63.346 63.100 0.127 0.000 0.763 240 P CB 0.588 32.355 31.700 0.110 0.000 0.816 241 L N 3.630 124.904 121.223 0.084 0.000 2.395 241 L HA 0.317 4.657 4.340 -0.000 0.000 0.269 241 L C 0.804 177.736 176.870 0.104 0.000 1.133 241 L CA -0.349 54.556 54.840 0.107 0.000 0.812 241 L CB 0.549 42.618 42.059 0.017 0.000 1.125 241 L HN 0.249 nan 8.230 nan 0.000 0.452 242 K N 2.405 122.875 120.400 0.117 0.000 2.339 242 K HA 0.296 4.616 4.320 -0.000 0.000 0.264 242 K C -0.754 175.906 176.600 0.101 0.000 0.986 242 K CA -0.527 55.820 56.287 0.100 0.000 0.866 242 K CB 1.538 34.101 32.500 0.104 0.000 1.103 242 K HN 0.450 nan 8.250 nan 0.000 0.441 243 E N 1.380 121.639 120.200 0.098 0.000 2.415 243 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 243 E C 0.392 177.091 176.600 0.165 0.000 0.995 243 E CA -0.105 56.374 56.400 0.131 0.000 0.915 243 E CB 0.930 30.700 29.700 0.117 0.000 0.951 243 E HN 0.752 nan 8.360 nan 0.000 0.449 244 A N 4.814 127.784 122.820 0.250 0.000 2.140 244 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 244 A C 0.230 178.010 177.584 0.327 0.000 1.181 244 A CA -0.038 52.172 52.037 0.288 0.000 0.824 244 A CB 0.363 19.570 19.000 0.346 0.000 0.879 244 A HN 0.544 nan 8.150 nan 0.000 0.480 245 F N 1.774 121.846 119.950 0.202 0.000 2.408 245 F HA 0.541 5.068 4.527 -0.000 0.000 0.344 245 F C 0.341 176.129 175.800 -0.021 0.000 1.112 245 F CA -0.356 57.663 58.000 0.032 0.000 1.096 245 F CB 1.454 40.386 39.000 -0.113 0.000 1.129 245 F HN 0.104 nan 8.300 nan 0.000 0.486 246 S N 5.921 121.499 115.700 -0.203 0.000 2.588 246 S HA 0.811 5.281 4.470 -0.000 0.000 0.275 246 S C -1.843 172.442 174.600 -0.525 0.000 1.130 246 S CA -0.876 57.215 58.200 -0.181 0.000 0.855 246 S CB 2.051 65.215 63.200 -0.062 0.000 1.116 246 S HN 0.737 nan 8.310 nan 0.000 0.472 247 L N 2.090 122.912 121.223 -0.669 0.000 2.410 247 L HA 0.682 5.022 4.340 -0.000 0.000 0.270 247 L C -1.220 174.931 176.870 -1.199 0.000 0.983 247 L CA -0.053 54.340 54.840 -0.744 0.000 0.822 247 L CB 1.658 43.537 42.059 -0.299 0.000 1.285 247 L HN 0.993 nan 8.230 nan 0.000 0.409 248 H N 2.083 120.639 119.070 -0.857 0.000 2.949 248 H HA 0.825 5.381 4.556 -0.000 0.000 0.356 248 H C -1.088 173.599 175.328 -1.068 0.000 1.212 248 H CA -0.731 54.704 56.048 -1.021 0.000 1.136 248 H CB 2.216 31.167 29.762 -1.352 0.000 1.869 248 H HN 0.599 nan 8.280 nan 0.000 0.556 249 S N -0.427 114.904 115.700 -0.615 0.000 2.724 249 S HA 0.595 5.065 4.470 -0.000 0.000 0.278 249 S C -1.512 173.057 174.600 -0.051 0.000 1.190 249 S CA -0.768 57.262 58.200 -0.284 0.000 0.860 249 S CB 1.846 64.898 63.200 -0.247 0.000 1.206 249 S HN 0.639 nan 8.310 nan 0.000 0.507 250 R N 0.563 121.098 120.500 0.058 0.000 2.740 250 R HA 0.517 4.857 4.340 -0.000 0.000 0.273 250 R C -1.202 175.126 176.300 0.046 0.000 0.998 250 R CA -0.819 55.332 56.100 0.086 0.000 0.900 250 R CB 1.293 31.692 30.300 0.165 0.000 1.223 250 R HN 0.548 nan 8.270 nan 0.000 0.466 251 L N 2.511 123.755 121.223 0.035 0.000 2.499 251 L HA 0.044 4.384 4.340 -0.000 0.000 0.273 251 L C 1.404 178.310 176.870 0.060 0.000 1.195 251 L CA -0.100 54.760 54.840 0.034 0.000 0.882 251 L CB 0.633 42.707 42.059 0.025 0.000 1.133 251 L HN 0.617 nan 8.230 nan 0.000 0.483 252 V N -1.425 118.534 119.914 0.075 0.000 3.661 252 V HA 0.277 4.397 4.120 -0.000 0.000 0.271 252 V C 0.055 176.244 176.094 0.158 0.000 1.315 252 V CA 0.129 62.482 62.300 0.089 0.000 1.072 252 V CB -0.218 31.643 31.823 0.064 0.000 0.830 252 V HN 0.847 nan 8.190 nan 0.000 0.443 253 H N -0.776 118.308 119.070 0.022 0.000 3.079 253 H HA 0.782 5.338 4.556 -0.000 0.000 0.356 253 H C -1.789 173.569 175.328 0.051 0.000 1.221 253 H CA -0.622 55.445 56.048 0.032 0.000 1.185 253 H CB 2.265 32.040 29.762 0.022 0.000 1.882 253 H HN -0.024 nan 8.280 nan 0.000 0.543 254 V N 4.978 124.739 119.914 -0.255 0.000 2.733 254 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 254 V C -1.035 174.934 176.094 -0.209 0.000 1.084 254 V CA -0.791 61.422 62.300 -0.146 0.000 0.905 254 V CB 1.863 33.707 31.823 0.035 0.000 1.010 254 V HN 0.878 nan 8.190 nan 0.000 0.424 255 K N 2.675 123.020 120.400 -0.092 0.000 2.556 255 K HA 0.684 5.004 4.320 -0.000 0.000 0.274 255 K C -1.416 175.034 176.600 -0.250 0.000 0.966 255 K CA -1.135 55.079 56.287 -0.121 0.000 0.865 255 K CB 2.864 35.216 32.500 -0.246 0.000 1.444 255 K HN 0.413 nan 8.250 nan 0.000 0.433 256 K N 2.750 122.757 120.400 -0.654 0.000 2.213 256 K HA 0.361 4.681 4.320 -0.000 0.000 0.270 256 K C -0.968 175.340 176.600 -0.487 0.000 1.002 256 K CA -0.675 55.009 56.287 -1.005 0.000 0.868 256 K CB 0.794 32.273 32.500 -1.701 0.000 1.093 256 K HN 0.582 nan 8.250 nan 0.000 0.454 257 L N 3.284 124.303 121.223 -0.341 0.000 2.360 257 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 257 L C 0.158 176.928 176.870 -0.167 0.000 1.057 257 L CA -1.087 53.642 54.840 -0.185 0.000 0.803 257 L CB 1.635 43.644 42.059 -0.083 0.000 1.207 257 L HN 0.556 nan 8.230 nan 0.000 0.445 258 Q N 1.446 121.176 119.800 -0.117 0.000 2.222 258 Q HA 0.390 4.729 4.340 -0.000 0.000 0.252 258 Q C -2.303 173.655 176.000 -0.070 0.000 0.926 258 Q CA -2.099 53.648 55.803 -0.094 0.000 0.899 258 Q CB 1.371 30.062 28.738 -0.079 0.000 1.250 258 Q HN 0.241 nan 8.270 nan 0.000 0.441 259 P HA -0.050 nan 4.420 nan 0.000 0.261 259 P C 0.555 177.819 177.300 -0.060 0.000 1.173 259 P CA 1.467 64.532 63.100 -0.059 0.000 0.760 259 P CB 0.311 31.983 31.700 -0.048 0.000 0.783 260 G N 1.706 110.460 108.800 -0.076 0.000 2.213 260 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.236 260 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.236 260 G C 0.049 174.911 174.900 -0.063 0.000 0.991 260 G CA -0.392 44.666 45.100 -0.070 0.000 0.629 260 G HN 0.548 nan 8.290 nan 0.000 0.517 261 E N 1.135 121.301 120.200 -0.056 0.000 2.354 261 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 261 E C 0.162 176.749 176.600 -0.022 0.000 1.036 261 E CA 0.056 56.436 56.400 -0.033 0.000 0.876 261 E CB 0.718 30.402 29.700 -0.027 0.000 1.009 261 E HN 0.368 nan 8.360 nan 0.000 0.416 262 K N 1.092 121.493 120.400 0.002 0.000 2.118 262 K HA 0.547 4.867 4.320 -0.000 0.000 0.254 262 K C -0.836 175.813 176.600 0.083 0.000 0.961 262 K CA -0.781 55.528 56.287 0.035 0.000 0.876 262 K CB 1.790 34.302 32.500 0.020 0.000 1.077 262 K HN 0.155 nan 8.250 nan 0.000 0.440 263 V N 1.090 121.098 119.914 0.156 0.000 2.656 263 V HA 0.354 4.474 4.120 -0.000 0.000 0.307 263 V C -0.031 176.097 176.094 0.057 0.000 1.051 263 V CA -0.595 61.770 62.300 0.109 0.000 0.893 263 V CB 1.481 33.391 31.823 0.144 0.000 0.999 263 V HN 1.040 nan 8.190 nan 0.000 0.426 264 S N 2.560 118.234 115.700 -0.043 0.000 3.849 264 S HA -0.181 4.289 4.470 -0.000 0.000 0.654 264 S C -0.319 174.235 174.600 -0.076 0.000 1.808 264 S CA -0.153 57.975 58.200 -0.121 0.000 1.951 264 S CB -0.616 62.567 63.200 -0.028 0.000 0.330 264 S HN 0.633 nan 8.310 nan 0.000 1.627 265 F N 1.919 121.907 119.950 0.063 0.000 2.629 265 F HA 0.324 4.851 4.527 -0.000 0.000 0.377 265 F C 1.963 177.797 175.800 0.057 0.000 1.101 265 F CA 1.368 59.404 58.000 0.060 0.000 1.301 265 F CB 0.058 39.100 39.000 0.070 0.000 1.062 265 F HN 1.116 nan 8.300 nan 0.000 0.583 266 G N 2.155 111.118 108.800 0.272 0.000 2.205 266 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.261 266 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.261 266 G C 0.648 175.619 174.900 0.117 0.000 0.980 266 G CA 0.022 45.219 45.100 0.162 0.000 0.632 266 G HN 1.958 nan 8.290 nan 0.000 0.533 267 A N -1.072 121.815 122.820 0.111 0.000 2.745 267 A HA 0.009 4.329 4.320 -0.000 0.000 0.296 267 A C 2.240 179.877 177.584 0.088 0.000 1.500 267 A CA 2.606 54.693 52.037 0.082 0.000 0.766 267 A CB -2.362 16.672 19.000 0.057 0.000 1.030 267 A HN 2.480 nan 8.150 nan 0.000 0.489 268 T N -3.527 111.099 114.554 0.119 0.000 3.035 268 T HA 0.157 4.507 4.350 -0.000 0.000 0.268 268 T C 0.499 175.296 174.700 0.162 0.000 1.109 268 T CA 1.457 63.633 62.100 0.127 0.000 1.119 268 T CB -0.120 68.831 68.868 0.138 0.000 0.900 268 T HN 1.305 nan 8.240 nan 0.000 0.503 269 Y N 1.495 121.819 120.300 0.040 0.000 2.377 269 Y HA 0.550 5.100 4.550 -0.000 0.000 0.339 269 Y C -0.952 174.959 175.900 0.018 0.000 1.011 269 Y CA -0.886 57.235 58.100 0.035 0.000 1.093 269 Y CB 2.025 40.502 38.460 0.028 0.000 1.201 269 Y HN -0.036 nan 8.280 nan 0.000 0.455 270 T N 5.545 119.632 114.554 -0.780 0.000 2.841 270 T HA 0.613 4.963 4.350 -0.000 0.000 0.285 270 T C -0.753 173.437 174.700 -0.849 0.000 0.991 270 T CA -0.578 61.183 62.100 -0.565 0.000 0.966 270 T CB 1.071 69.772 68.868 -0.279 0.000 0.962 270 T HN 0.848 nan 8.240 nan 0.000 0.438 271 A N 3.120 125.654 122.820 -0.477 0.000 2.484 271 A HA 0.242 4.562 4.320 -0.000 0.000 0.268 271 A C 1.404 178.889 177.584 -0.165 0.000 1.114 271 A CA -0.226 51.673 52.037 -0.230 0.000 0.780 271 A CB 0.221 19.217 19.000 -0.007 0.000 1.061 271 A HN 0.741 nan 8.150 nan 0.000 0.505 272 Q N 1.057 120.779 119.800 -0.130 0.000 2.369 272 Q HA 0.004 4.344 4.340 -0.000 0.000 0.206 272 Q C 0.629 176.605 176.000 -0.041 0.000 0.963 272 Q CA 1.539 57.295 55.803 -0.079 0.000 0.894 272 Q CB -0.170 28.536 28.738 -0.053 0.000 0.965 272 Q HN 0.967 nan 8.270 nan 0.000 0.475 273 T N -3.804 110.736 114.554 -0.023 0.000 2.821 273 T HA 0.311 4.661 4.350 -0.000 0.000 0.306 273 T C -0.648 174.038 174.700 -0.024 0.000 1.313 273 T CA -1.015 61.076 62.100 -0.016 0.000 1.012 273 T CB 2.132 71.002 68.868 0.004 0.000 1.298 273 T HN 0.010 nan 8.240 nan 0.000 0.502 274 E N 1.226 121.402 120.200 -0.040 0.000 2.480 274 E HA 0.186 4.535 4.350 -0.000 0.000 0.258 274 E C -0.115 176.439 176.600 -0.076 0.000 0.984 274 E CA 0.210 56.560 56.400 -0.084 0.000 0.930 274 E CB 0.265 29.914 29.700 -0.086 0.000 0.936 274 E HN 0.703 nan 8.360 nan 0.000 0.466 275 E N 3.250 123.367 120.200 -0.138 0.000 2.430 275 E HA 0.280 4.630 4.350 -0.000 0.000 0.279 275 E C -1.463 175.010 176.600 -0.213 0.000 1.003 275 E CA -1.036 55.321 56.400 -0.073 0.000 0.801 275 E CB 0.452 30.179 29.700 0.045 0.000 1.313 275 E HN 0.302 nan 8.360 nan 0.000 0.459 276 W N 1.514 122.809 121.300 -0.008 0.000 2.361 276 W HA 0.460 5.120 4.660 -0.000 0.000 0.309 276 W C -0.433 176.060 176.519 -0.043 0.000 1.122 276 W CA -0.540 56.786 57.345 -0.031 0.000 1.208 276 W CB 1.030 30.469 29.460 -0.035 0.000 1.246 276 W HN 0.307 nan 8.180 nan 0.000 0.490 277 I N 3.284 123.921 120.570 0.110 0.000 2.433 277 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 277 I C 0.562 176.688 176.117 0.016 0.000 1.001 277 I CA -0.734 60.584 61.300 0.030 0.000 1.119 277 I CB 1.056 39.041 38.000 -0.025 0.000 1.289 277 I HN 0.534 nan 8.210 nan 0.000 0.438 278 G N 3.835 112.636 108.800 0.002 0.000 2.416 278 G HA2 0.617 4.577 3.960 -0.000 0.000 0.329 278 G HA3 0.617 4.577 3.960 -0.000 0.000 0.329 278 G C -0.761 174.134 174.900 -0.009 0.000 1.173 278 G CA -0.232 44.866 45.100 -0.003 0.000 0.929 278 G HN 0.494 nan 8.290 nan 0.000 0.475 279 T N 1.957 116.523 114.554 0.019 0.000 2.794 279 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 279 T C 0.245 174.958 174.700 0.021 0.000 0.987 279 T CA -0.157 61.961 62.100 0.029 0.000 0.993 279 T CB 1.008 69.927 68.868 0.085 0.000 0.939 279 T HN 0.590 nan 8.240 nan 0.000 0.449 280 I N 0.909 121.472 120.570 -0.011 0.000 2.569 280 I HA 0.581 4.751 4.170 -0.000 0.000 0.296 280 I C -2.534 173.561 176.117 -0.036 0.000 1.028 280 I CA -3.350 57.931 61.300 -0.032 0.000 1.082 280 I CB 2.588 40.535 38.000 -0.088 0.000 1.264 280 I HN 0.264 nan 8.210 nan 0.000 0.429 281 P HA 0.298 nan 4.420 nan 0.000 0.225 281 P C -0.604 176.663 177.300 -0.055 0.000 1.768 281 P CA 0.409 63.497 63.100 -0.020 0.000 0.943 281 P CB 0.046 31.758 31.700 0.020 0.000 1.936 282 I N -0.118 120.400 120.570 -0.088 0.000 2.692 282 I HA 0.685 4.855 4.170 -0.000 0.000 0.293 282 I C -0.766 175.322 176.117 -0.049 0.000 1.200 282 I CA -0.602 60.629 61.300 -0.115 0.000 1.036 282 I CB 2.328 40.173 38.000 -0.259 0.000 1.258 282 I HN 0.151 nan 8.210 nan 0.000 0.421 283 G N 3.954 112.749 108.800 -0.007 0.000 2.975 283 G HA2 0.241 4.201 3.960 -0.000 0.000 0.291 283 G HA3 0.241 4.201 3.960 -0.000 0.000 0.291 283 G C -0.408 174.553 174.900 0.102 0.000 1.334 283 G CA -0.167 44.946 45.100 0.022 0.000 0.843 283 G HN 0.685 nan 8.290 nan 0.000 0.548 284 Y N -1.268 119.126 120.300 0.156 0.000 2.421 284 Y HA 0.288 4.838 4.550 -0.000 0.000 0.292 284 Y C 2.398 178.355 175.900 0.095 0.000 1.136 284 Y CA 1.045 59.216 58.100 0.118 0.000 1.255 284 Y CB -0.744 37.758 38.460 0.070 0.000 0.991 284 Y HN 0.339 nan 8.280 nan 0.000 0.552 285 A N 0.347 123.204 122.820 0.061 0.000 2.209 285 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 285 A C 1.397 179.024 177.584 0.072 0.000 1.158 285 A CA 1.220 53.326 52.037 0.115 0.000 0.742 285 A CB -0.494 18.520 19.000 0.024 0.000 0.790 285 A HN 0.524 nan 8.150 nan 0.000 0.472 286 D N -1.444 118.992 120.400 0.060 0.000 2.369 286 D HA 0.248 4.888 4.640 -0.000 0.000 0.211 286 D C 1.282 177.642 176.300 0.100 0.000 1.077 286 D CA 0.980 54.995 54.000 0.026 0.000 0.842 286 D CB 0.539 41.337 40.800 -0.003 0.000 0.947 286 D HN 0.540 nan 8.370 nan 0.000 0.509 287 G N 0.915 109.809 108.800 0.158 0.000 2.176 287 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.232 287 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.232 287 G C 0.013 175.042 174.900 0.215 0.000 0.986 287 G CA -0.291 44.901 45.100 0.153 0.000 0.643 287 G HN 0.378 nan 8.290 nan 0.000 0.522 288 W N 3.803 125.121 121.300 0.031 0.000 1.738 288 W HA 0.559 5.219 4.660 -0.000 0.000 0.399 288 W C 0.526 177.094 176.519 0.082 0.000 0.744 288 W CA -0.796 56.564 57.345 0.025 0.000 1.695 288 W CB -0.402 29.062 29.460 0.008 0.000 1.820 288 W HN 0.082 nan 8.180 nan 0.000 0.262 289 L N 3.718 124.913 121.223 -0.047 0.000 2.516 289 L HA -0.093 4.247 4.340 -0.000 0.000 0.288 289 L C 1.886 178.707 176.870 -0.081 0.000 1.246 289 L CA 0.415 55.234 54.840 -0.035 0.000 0.844 289 L CB 0.260 42.258 42.059 -0.102 0.000 1.106 289 L HN 0.359 nan 8.230 nan 0.000 0.509 290 R N 1.114 121.607 120.500 -0.011 0.000 2.139 290 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 290 R C 2.133 178.399 176.300 -0.057 0.000 1.145 290 R CA 1.553 57.652 56.100 -0.002 0.000 0.976 290 R CB -0.321 29.947 30.300 -0.053 0.000 0.866 290 R HN 0.486 nan 8.270 nan 0.000 0.449 291 R N 1.124 121.571 120.500 -0.088 0.000 2.249 291 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 291 R C 1.470 177.768 176.300 -0.004 0.000 1.121 291 R CA 0.901 56.966 56.100 -0.058 0.000 0.997 291 R CB -0.155 30.093 30.300 -0.086 0.000 0.867 291 R HN 0.207 nan 8.270 nan 0.000 0.465 292 L N 1.068 122.199 121.223 -0.154 0.000 2.650 292 L HA 0.006 4.346 4.340 -0.000 0.000 0.235 292 L C 0.957 177.774 176.870 -0.088 0.000 1.149 292 L CA 0.123 54.813 54.840 -0.250 0.000 0.887 292 L CB -0.332 41.225 42.059 -0.836 0.000 1.021 292 L HN 0.348 nan 8.230 nan 0.000 0.441 293 Q N 0.130 119.909 119.800 -0.035 0.000 2.395 293 Q HA -0.085 4.255 4.340 -0.000 0.000 0.271 293 Q C 0.136 176.109 176.000 -0.044 0.000 1.026 293 Q CA 0.423 56.135 55.803 -0.152 0.000 0.900 293 Q CB 0.252 28.790 28.738 -0.333 0.000 1.266 293 Q HN 0.423 nan 8.270 nan 0.000 0.430 294 H N -0.778 118.360 119.070 0.112 0.000 3.642 294 H HA -0.224 4.332 4.556 -0.000 0.000 0.185 294 H C -0.755 174.655 175.328 0.137 0.000 0.992 294 H CA 0.571 56.700 56.048 0.135 0.000 1.216 294 H CB -1.563 28.344 29.762 0.242 0.000 1.055 294 H HN 0.521 nan 8.280 nan 0.000 0.351 295 F N 1.596 121.456 119.950 -0.150 0.000 2.362 295 F HA 0.506 5.033 4.527 -0.000 0.000 0.311 295 F C 0.654 176.413 175.800 -0.068 0.000 1.161 295 F CA -0.737 57.097 58.000 -0.276 0.000 1.085 295 F CB 0.765 39.377 39.000 -0.647 0.000 1.311 295 F HN 0.019 nan 8.300 nan 0.000 0.524 296 H N 0.764 119.203 119.070 -1.052 0.000 2.538 296 H HA 0.560 5.116 4.556 -0.000 0.000 0.353 296 H C -0.558 174.405 175.328 -0.609 0.000 1.109 296 H CA -0.723 54.945 56.048 -0.634 0.000 1.192 296 H CB 1.405 30.874 29.762 -0.488 0.000 1.555 296 H HN 0.482 nan 8.280 nan 0.000 0.518 297 V N 0.833 120.662 119.914 -0.142 0.000 3.193 297 V HA 0.620 4.739 4.120 -0.000 0.000 0.320 297 V C -0.429 175.625 176.094 -0.067 0.000 1.112 297 V CA -1.102 61.158 62.300 -0.066 0.000 1.026 297 V CB 1.592 33.388 31.823 -0.045 0.000 1.128 297 V HN 0.551 nan 8.190 nan 0.000 0.452 298 L N 1.370 122.559 121.223 -0.055 0.000 2.329 298 L HA 0.828 5.168 4.340 -0.000 0.000 0.279 298 L C -1.025 175.822 176.870 -0.037 0.000 1.014 298 L CA -0.721 54.095 54.840 -0.039 0.000 0.814 298 L CB 1.808 43.852 42.059 -0.025 0.000 1.257 298 L HN 0.536 nan 8.230 nan 0.000 0.424 299 V N 1.049 120.946 119.914 -0.029 0.000 2.777 299 V HA 0.199 4.319 4.120 -0.000 0.000 0.306 299 V C -0.304 175.778 176.094 -0.021 0.000 1.112 299 V CA -0.541 61.743 62.300 -0.026 0.000 0.917 299 V CB 1.762 33.566 31.823 -0.031 0.000 1.018 299 V HN 0.875 nan 8.190 nan 0.000 0.426 300 D N 3.489 123.878 120.400 -0.019 0.000 2.751 300 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 300 D C 1.265 177.555 176.300 -0.017 0.000 1.149 300 D CA 2.228 56.216 54.000 -0.020 0.000 0.682 300 D CB -0.985 39.797 40.800 -0.029 0.000 1.068 300 D HN 1.899 nan 8.370 nan 0.000 0.429 301 G N -0.671 108.122 108.800 -0.013 0.000 2.168 301 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.257 301 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.257 301 G C 0.154 175.046 174.900 -0.013 0.000 0.997 301 G CA 0.843 45.936 45.100 -0.011 0.000 0.708 301 G HN 0.631 nan 8.290 nan 0.000 0.520 302 Q N -0.802 118.990 119.800 -0.014 0.000 2.397 302 Q HA 0.505 4.845 4.340 -0.000 0.000 0.275 302 Q C -0.232 175.761 176.000 -0.012 0.000 1.090 302 Q CA -0.991 54.805 55.803 -0.012 0.000 0.809 302 Q CB 1.817 30.549 28.738 -0.009 0.000 1.362 302 Q HN 0.293 nan 8.270 nan 0.000 0.431 303 K N 0.851 121.247 120.400 -0.007 0.000 2.350 303 K HA 0.472 4.792 4.320 -0.000 0.000 0.279 303 K C -0.799 175.823 176.600 0.037 0.000 1.027 303 K CA -0.065 56.227 56.287 0.008 0.000 0.969 303 K CB 0.627 33.128 32.500 0.003 0.000 0.954 303 K HN 0.549 nan 8.250 nan 0.000 0.474 304 A N 5.148 127.973 122.820 0.008 0.000 2.375 304 A HA 0.389 4.709 4.320 -0.000 0.000 0.291 304 A C -2.525 174.979 177.584 -0.134 0.000 1.160 304 A CA -1.736 50.280 52.037 -0.035 0.000 0.747 304 A CB 0.825 19.800 19.000 -0.041 0.000 1.170 304 A HN 0.427 nan 8.150 nan 0.000 0.458 305 P HA 0.240 nan 4.420 nan 0.000 0.271 305 P C -0.354 176.775 177.300 -0.285 0.000 1.216 305 P CA 0.146 62.926 63.100 -0.533 0.000 0.776 305 P CB 0.843 32.182 31.700 -0.601 0.000 0.881 306 I N 2.373 122.804 120.570 -0.232 0.000 2.496 306 I HA 0.132 4.302 4.170 -0.000 0.000 0.285 306 I C 0.594 176.594 176.117 -0.194 0.000 1.080 306 I CA -0.388 60.836 61.300 -0.127 0.000 1.404 306 I CB 0.956 38.956 38.000 0.001 0.000 1.403 306 I HN 0.048 nan 8.210 nan 0.000 0.539 307 V N 5.950 125.706 119.914 -0.263 0.000 2.513 307 V HA 0.776 4.896 4.120 -0.000 0.000 0.299 307 V C 0.519 176.433 176.094 -0.300 0.000 1.035 307 V CA 0.184 62.203 62.300 -0.468 0.000 0.889 307 V CB 1.255 32.543 31.823 -0.892 0.000 0.988 307 V HN 1.103 nan 8.190 nan 0.000 0.440 308 G N 5.480 114.173 108.800 -0.179 0.000 2.782 308 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.228 308 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.228 308 G C -0.384 174.502 174.900 -0.024 0.000 1.372 308 G CA -0.457 44.639 45.100 -0.008 0.000 0.862 308 G HN 0.779 nan 8.290 nan 0.000 0.547 309 R N -0.985 119.542 120.500 0.046 0.000 2.582 309 R HA 0.485 4.825 4.340 -0.000 0.000 0.271 309 R C 0.797 177.167 176.300 0.116 0.000 1.078 309 R CA -0.412 55.735 56.100 0.077 0.000 1.127 309 R CB 0.505 30.899 30.300 0.158 0.000 1.038 309 R HN 0.453 nan 8.270 nan 0.000 0.500 310 I N 2.108 122.769 120.570 0.151 0.000 2.441 310 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 310 I C 0.305 176.613 176.117 0.318 0.000 1.049 310 I CA -0.356 61.071 61.300 0.211 0.000 1.381 310 I CB 0.801 38.944 38.000 0.238 0.000 1.409 310 I HN 0.581 nan 8.210 nan 0.000 0.523 311 C N 5.126 124.547 119.300 0.203 0.000 2.365 311 C HA 0.193 4.653 4.460 -0.000 0.000 0.374 311 C C 1.947 176.706 174.990 -0.385 0.000 1.318 311 C CA -0.562 58.548 59.018 0.154 0.000 2.239 311 C CB 1.157 28.967 27.740 0.116 0.000 2.144 311 C HN 0.902 nan 8.230 nan 0.000 0.581 312 M N 0.922 120.109 119.600 -0.688 0.000 2.159 312 M HA -0.117 4.363 4.480 -0.000 0.000 0.263 312 M C 0.695 176.696 176.300 -0.498 0.000 1.063 312 M CA 2.015 56.606 55.300 -1.182 0.000 1.110 312 M CB -0.125 32.166 32.600 -0.514 0.000 1.374 312 M HN 0.712 nan 8.290 nan 0.000 0.411 313 D N -1.293 118.970 120.400 -0.227 0.000 2.502 313 D HA 0.153 4.793 4.640 -0.000 0.000 0.232 313 D C 0.029 176.290 176.300 -0.064 0.000 1.137 313 D CA 0.128 54.061 54.000 -0.111 0.000 0.827 313 D CB 0.583 41.347 40.800 -0.058 0.000 1.141 313 D HN 0.453 nan 8.370 nan 0.000 0.517 314 Q N -0.130 119.640 119.800 -0.050 0.000 2.496 314 Q HA 0.647 4.987 4.340 -0.000 0.000 0.286 314 Q C -1.201 174.803 176.000 0.006 0.000 1.103 314 Q CA -0.707 55.083 55.803 -0.022 0.000 0.813 314 Q CB 3.383 32.110 28.738 -0.018 0.000 1.444 314 Q HN -0.008 nan 8.270 nan 0.000 0.443 315 C N 0.936 120.238 119.300 0.002 0.000 2.891 315 C HA 0.676 5.136 4.460 -0.000 0.000 0.342 315 C C -1.661 173.325 174.990 -0.007 0.000 1.126 315 C CA -0.350 58.682 59.018 0.024 0.000 1.322 315 C CB 1.436 29.192 27.740 0.025 0.000 1.763 315 C HN 0.824 nan 8.230 nan 0.000 0.491 316 M N 5.901 125.488 119.600 -0.020 0.000 2.364 316 M HA 0.740 5.220 4.480 -0.000 0.000 0.334 316 M C -0.264 175.985 176.300 -0.085 0.000 1.107 316 M CA -0.270 54.997 55.300 -0.054 0.000 0.988 316 M CB 1.497 34.053 32.600 -0.075 0.000 1.673 316 M HN 0.607 nan 8.290 nan 0.000 0.441 317 I N -1.151 119.369 120.570 -0.083 0.000 2.828 317 I HA 0.699 4.869 4.170 -0.000 0.000 0.302 317 I C -0.706 175.357 176.117 -0.089 0.000 1.101 317 I CA -1.167 60.073 61.300 -0.100 0.000 1.031 317 I CB 2.229 40.187 38.000 -0.071 0.000 1.231 317 I HN 0.664 nan 8.210 nan 0.000 0.427 318 R N 4.789 125.228 120.500 -0.103 0.000 2.210 318 R HA 0.575 4.915 4.340 -0.000 0.000 0.338 318 R C -1.167 175.133 176.300 0.001 0.000 1.062 318 R CA -0.429 55.645 56.100 -0.043 0.000 0.902 318 R CB 0.538 30.811 30.300 -0.045 0.000 1.050 318 R HN 0.712 nan 8.270 nan 0.000 0.461 319 L N 6.666 127.918 121.223 0.049 0.000 2.439 319 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 319 L C -1.022 175.887 176.870 0.065 0.000 1.153 319 L CA -1.959 52.909 54.840 0.046 0.000 0.808 319 L CB 1.102 43.195 42.059 0.057 0.000 1.126 319 L HN 0.612 nan 8.230 nan 0.000 0.460 320 P HA 0.054 nan 4.420 nan 0.000 0.229 320 P C 0.389 177.696 177.300 0.011 0.000 1.160 320 P CA 0.647 63.761 63.100 0.023 0.000 0.777 320 P CB 0.673 32.371 31.700 -0.004 0.000 0.814 321 G N 0.105 108.868 108.800 -0.062 0.000 2.428 321 G HA2 0.310 4.270 3.960 -0.000 0.000 0.304 321 G HA3 0.310 4.270 3.960 -0.000 0.000 0.304 321 G C -3.255 171.273 174.900 -0.619 0.000 1.303 321 G CA -0.850 44.089 45.100 -0.268 0.000 0.825 321 G HN -0.280 nan 8.290 nan 0.000 0.484 322 P HA 0.234 nan 4.420 nan 0.000 0.264 322 P C -0.220 176.737 177.300 -0.572 0.000 1.537 322 P CA 0.199 62.490 63.100 -1.348 0.000 1.189 322 P CB 0.110 30.799 31.700 -1.685 0.000 1.687 323 L N 5.920 126.941 121.223 -0.338 0.000 2.357 323 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 323 L C -1.552 175.245 176.870 -0.123 0.000 1.080 323 L CA -2.403 52.328 54.840 -0.182 0.000 0.803 323 L CB 1.188 43.182 42.059 -0.109 0.000 1.174 323 L HN 0.153 nan 8.230 nan 0.000 0.443 324 P HA 0.104 nan 4.420 nan 0.000 0.275 324 P C -0.430 176.865 177.300 -0.009 0.000 1.228 324 P CA -0.342 62.733 63.100 -0.043 0.000 0.786 324 P CB 1.161 32.838 31.700 -0.038 0.000 0.927 325 V N 1.810 121.734 119.914 0.017 0.000 2.901 325 V HA 0.247 4.367 4.120 -0.000 0.000 0.307 325 V C 1.845 177.957 176.094 0.030 0.000 1.084 325 V CA 1.935 64.259 62.300 0.040 0.000 1.184 325 V CB -0.232 31.629 31.823 0.063 0.000 0.941 325 V HN 1.097 nan 8.190 nan 0.000 0.493 326 G N 3.099 111.923 108.800 0.041 0.000 2.213 326 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 326 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 326 G C 0.368 175.296 174.900 0.046 0.000 0.991 326 G CA 0.084 45.211 45.100 0.044 0.000 0.629 326 G HN 0.795 nan 8.290 nan 0.000 0.517 327 T N 1.849 116.420 114.554 0.028 0.000 2.908 327 T HA 0.318 4.668 4.350 -0.000 0.000 0.301 327 T C 0.606 175.329 174.700 0.038 0.000 1.019 327 T CA 0.676 62.788 62.100 0.020 0.000 1.152 327 T CB 1.143 70.009 68.868 -0.004 0.000 0.966 327 T HN 0.488 nan 8.240 nan 0.000 0.540 328 K N 3.158 123.587 120.400 0.049 0.000 2.416 328 K HA 0.250 4.569 4.320 -0.000 0.000 0.283 328 K C -0.873 175.737 176.600 0.017 0.000 1.037 328 K CA -0.287 56.039 56.287 0.067 0.000 0.995 328 K CB 0.279 32.828 32.500 0.081 0.000 0.938 328 K HN 0.314 nan 8.250 nan 0.000 0.475 329 V N 4.064 123.967 119.914 -0.018 0.000 2.417 329 V HA 0.220 4.340 4.120 -0.000 0.000 0.291 329 V C -0.340 175.692 176.094 -0.103 0.000 1.024 329 V CA -0.735 61.524 62.300 -0.068 0.000 0.861 329 V CB 1.892 33.651 31.823 -0.106 0.000 0.985 329 V HN 0.811 nan 8.190 nan 0.000 0.436 330 T N 6.216 120.726 114.554 -0.074 0.000 2.770 330 T HA 0.468 4.818 4.350 -0.000 0.000 0.283 330 T C 0.714 175.301 174.700 -0.190 0.000 0.988 330 T CA -0.212 61.822 62.100 -0.111 0.000 0.957 330 T CB 1.346 70.230 68.868 0.026 0.000 0.930 330 T HN 0.380 nan 8.240 nan 0.000 0.443 331 L N 3.368 124.390 121.223 -0.335 0.000 2.354 331 L HA 0.453 4.793 4.340 -0.000 0.000 0.212 331 L C 0.375 177.238 176.870 -0.012 0.000 1.091 331 L CA 0.873 55.565 54.840 -0.246 0.000 0.828 331 L CB 0.147 41.761 42.059 -0.742 0.000 0.973 331 L HN 0.558 nan 8.230 nan 0.000 0.461 332 I N -0.519 119.960 120.570 -0.151 0.000 2.534 332 I HA 0.620 4.790 4.170 -0.000 0.000 0.286 332 I C 0.071 176.114 176.117 -0.125 0.000 1.094 332 I CA -0.473 60.814 61.300 -0.022 0.000 1.055 332 I CB 1.631 39.673 38.000 0.070 0.000 1.225 332 I HN 0.119 nan 8.210 nan 0.000 0.435 333 G N 5.211 114.001 108.800 -0.016 0.000 2.320 333 G HA2 0.101 4.061 3.960 -0.000 0.000 0.274 333 G HA3 0.101 4.061 3.960 -0.000 0.000 0.274 333 G C -1.855 173.067 174.900 0.037 0.000 1.324 333 G CA -0.956 44.152 45.100 0.014 0.000 0.957 333 G HN 0.661 nan 8.290 nan 0.000 0.481 334 R N 0.139 120.671 120.500 0.052 0.000 2.670 334 R HA 0.714 5.054 4.340 -0.000 0.000 0.289 334 R C -1.168 175.151 176.300 0.031 0.000 0.965 334 R CA -0.577 55.543 56.100 0.034 0.000 0.899 334 R CB 1.510 31.824 30.300 0.022 0.000 1.173 334 R HN 0.533 nan 8.270 nan 0.000 0.456 335 Q N 2.645 122.455 119.800 0.017 0.000 2.350 335 Q HA 0.283 4.623 4.340 -0.000 0.000 0.255 335 Q C -0.203 175.797 176.000 0.001 0.000 0.951 335 Q CA 0.139 55.947 55.803 0.009 0.000 0.751 335 Q CB 2.077 30.819 28.738 0.008 0.000 1.296 335 Q HN 1.060 nan 8.270 nan 0.000 0.453 336 G N 3.103 111.902 108.800 -0.002 0.000 2.543 336 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.286 336 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.286 336 G C 0.129 175.027 174.900 -0.002 0.000 1.153 336 G CA 0.416 45.514 45.100 -0.004 0.000 0.968 336 G HN 0.672 nan 8.290 nan 0.000 0.544 337 D N 2.140 122.538 120.400 -0.003 0.000 2.368 337 D HA 0.234 4.874 4.640 -0.000 0.000 0.218 337 D C 0.441 176.740 176.300 -0.003 0.000 1.112 337 D CA 0.332 54.331 54.000 -0.002 0.000 0.834 337 D CB 0.461 41.258 40.800 -0.004 0.000 0.953 337 D HN 0.398 nan 8.370 nan 0.000 0.505 338 E N 0.732 120.930 120.200 -0.003 0.000 2.202 338 E HA 0.464 4.814 4.350 -0.000 0.000 0.272 338 E C -0.621 175.982 176.600 0.004 0.000 0.951 338 E CA -0.800 55.597 56.400 -0.005 0.000 0.813 338 E CB 3.250 32.942 29.700 -0.013 0.000 1.151 338 E HN -0.188 nan 8.360 nan 0.000 0.398 339 V N 3.519 123.438 119.914 0.008 0.000 2.891 339 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 339 V C -1.505 174.614 176.094 0.041 0.000 1.171 339 V CA -0.573 61.742 62.300 0.024 0.000 0.943 339 V CB 1.695 33.534 31.823 0.027 0.000 1.037 339 V HN 0.566 nan 8.190 nan 0.000 0.427 340 I N 6.196 126.803 120.570 0.062 0.000 2.418 340 I HA 0.535 4.704 4.170 -0.000 0.000 0.287 340 I C 0.269 176.456 176.117 0.117 0.000 1.008 340 I CA -0.321 61.050 61.300 0.118 0.000 1.104 340 I CB 2.165 40.264 38.000 0.165 0.000 1.264 340 I HN 0.780 nan 8.210 nan 0.000 0.438 341 S N 5.571 121.342 115.700 0.118 0.000 2.713 341 S HA 0.529 4.999 4.470 -0.000 0.000 0.283 341 S C 1.006 175.660 174.600 0.091 0.000 1.161 341 S CA -0.782 57.474 58.200 0.093 0.000 0.999 341 S CB 1.799 65.040 63.200 0.069 0.000 1.039 341 S HN 0.578 nan 8.310 nan 0.000 0.548 342 I N 0.665 121.274 120.570 0.065 0.000 2.394 342 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 342 I C 1.548 177.665 176.117 -0.000 0.000 1.136 342 I CA 1.129 62.443 61.300 0.023 0.000 1.425 342 I CB -0.393 37.601 38.000 -0.010 0.000 1.079 342 I HN 0.659 nan 8.210 nan 0.000 0.425 343 D N 0.947 121.356 120.400 0.015 0.000 2.144 343 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 343 D C 1.732 178.040 176.300 0.012 0.000 0.984 343 D CA 1.192 55.197 54.000 0.008 0.000 0.834 343 D CB -0.302 40.507 40.800 0.016 0.000 0.955 343 D HN 0.305 nan 8.370 nan 0.000 0.465 344 D N 0.147 120.578 120.400 0.050 0.000 2.117 344 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 344 D C 2.279 178.556 176.300 -0.038 0.000 0.987 344 D CA 0.467 54.522 54.000 0.092 0.000 0.829 344 D CB -0.098 40.836 40.800 0.224 0.000 0.961 344 D HN 0.098 nan 8.370 nan 0.000 0.460 345 V N 1.488 121.336 119.914 -0.110 0.000 2.358 345 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 345 V C 2.576 178.514 176.094 -0.259 0.000 1.047 345 V CA 1.628 63.722 62.300 -0.342 0.000 1.035 345 V CB -0.753 30.950 31.823 -0.201 0.000 0.658 345 V HN 0.158 nan 8.190 nan 0.000 0.452 346 A N 0.010 122.747 122.820 -0.138 0.000 1.908 346 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 346 A C 2.371 179.898 177.584 -0.096 0.000 1.181 346 A CA 2.222 54.196 52.037 -0.105 0.000 0.627 346 A CB -0.592 18.375 19.000 -0.054 0.000 0.818 346 A HN 0.477 nan 8.150 nan 0.000 0.445 347 R N -1.552 118.906 120.500 -0.069 0.000 2.094 347 R HA -0.249 4.091 4.340 -0.000 0.000 0.239 347 R C 2.218 178.477 176.300 -0.069 0.000 1.137 347 R CA 2.228 58.302 56.100 -0.044 0.000 0.943 347 R CB -0.498 29.803 30.300 0.003 0.000 0.850 347 R HN 0.762 nan 8.270 nan 0.000 0.433 348 H N -0.323 118.627 119.070 -0.201 0.000 2.389 348 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 348 H C 1.645 176.841 175.328 -0.220 0.000 1.081 348 H CA 1.561 57.476 56.048 -0.222 0.000 1.345 348 H CB 0.061 29.544 29.762 -0.464 0.000 1.393 348 H HN 0.160 nan 8.280 nan 0.000 0.520 349 L N 0.540 121.671 121.223 -0.153 0.000 2.610 349 L HA -0.024 4.316 4.340 -0.000 0.000 0.232 349 L C 0.014 176.805 176.870 -0.132 0.000 1.149 349 L CA 0.631 55.374 54.840 -0.161 0.000 0.872 349 L CB -0.169 41.775 42.059 -0.190 0.000 0.992 349 L HN 0.433 nan 8.230 nan 0.000 0.447 350 E N 0.001 120.127 120.200 -0.124 0.000 2.271 350 E HA -0.223 4.126 4.350 -0.000 0.000 0.223 350 E C 0.244 176.798 176.600 -0.076 0.000 1.223 350 E CA 0.584 56.926 56.400 -0.097 0.000 0.704 350 E CB -1.744 27.896 29.700 -0.100 0.000 1.194 350 E HN 0.436 nan 8.360 nan 0.000 0.375 351 T N -1.111 113.402 114.554 -0.069 0.000 2.598 351 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 351 T C -0.913 173.771 174.700 -0.026 0.000 1.056 351 T CA -0.353 61.716 62.100 -0.051 0.000 1.088 351 T CB 1.262 70.093 68.868 -0.062 0.000 1.519 351 T HN 0.356 nan 8.240 nan 0.000 0.488 352 I N 0.936 121.507 120.570 0.001 0.000 2.750 352 I HA 0.567 4.736 4.170 -0.000 0.000 0.308 352 I C 1.242 177.401 176.117 0.069 0.000 1.016 352 I CA -1.115 60.219 61.300 0.057 0.000 1.098 352 I CB 1.820 39.894 38.000 0.124 0.000 1.279 352 I HN 0.756 nan 8.210 nan 0.000 0.454 353 N N 2.676 121.414 118.700 0.064 0.000 2.132 353 N HA -0.307 4.433 4.740 -0.000 0.000 0.191 353 N C 1.310 176.821 175.510 0.001 0.000 1.015 353 N CA 1.876 54.923 53.050 -0.005 0.000 0.864 353 N CB -1.093 37.361 38.487 -0.054 0.000 1.006 353 N HN 0.800 nan 8.380 nan 0.000 0.430 354 Y N 0.691 120.962 120.300 -0.048 0.000 2.102 354 Y HA -0.212 4.338 4.550 -0.000 0.000 0.280 354 Y C 2.698 178.506 175.900 -0.153 0.000 1.178 354 Y CA 1.901 59.947 58.100 -0.090 0.000 1.146 354 Y CB -0.535 37.861 38.460 -0.107 0.000 0.968 354 Y HN 0.292 nan 8.280 nan 0.000 0.504 355 E N -0.097 120.132 120.200 0.048 0.000 2.150 355 E HA -0.140 4.209 4.350 -0.000 0.000 0.193 355 E C 2.117 178.667 176.600 -0.082 0.000 0.985 355 E CA 1.003 57.379 56.400 -0.040 0.000 0.814 355 E CB -0.055 29.620 29.700 -0.043 0.000 0.752 355 E HN 0.255 nan 8.360 nan 0.000 0.466 356 V N 2.223 122.077 119.914 -0.100 0.000 2.233 356 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 356 V C -0.653 175.304 176.094 -0.228 0.000 1.050 356 V CA 2.378 64.591 62.300 -0.146 0.000 1.010 356 V CB -1.517 30.218 31.823 -0.147 0.000 0.637 356 V HN 0.400 nan 8.190 nan 0.000 0.444 357 P HA -0.107 nan 4.420 nan 0.000 0.219 357 P C 1.730 178.858 177.300 -0.287 0.000 1.150 357 P CA 1.488 64.221 63.100 -0.611 0.000 0.814 357 P CB -0.240 31.004 31.700 -0.759 0.000 0.787 358 C N -0.314 118.886 119.300 -0.166 0.000 2.435 358 C HA -0.044 4.416 4.460 -0.000 0.000 0.279 358 C C 2.746 177.714 174.990 -0.036 0.000 1.321 358 C CA 1.598 60.568 59.018 -0.081 0.000 1.752 358 C CB -1.993 25.689 27.740 -0.097 0.000 1.959 358 C HN 0.316 nan 8.230 nan 0.000 0.500 359 T N 0.902 115.425 114.554 -0.050 0.000 3.043 359 T HA 0.107 4.457 4.350 -0.000 0.000 0.263 359 T C 0.701 175.421 174.700 0.033 0.000 1.094 359 T CA 0.515 62.613 62.100 -0.003 0.000 1.127 359 T CB -0.144 68.713 68.868 -0.017 0.000 0.905 359 T HN 0.237 nan 8.240 nan 0.000 0.490 360 I N 4.512 125.091 120.570 0.014 0.000 2.691 360 I HA 0.054 4.224 4.170 -0.000 0.000 0.288 360 I C 1.294 177.452 176.117 0.069 0.000 1.143 360 I CA -0.178 61.162 61.300 0.067 0.000 1.364 360 I CB -1.354 36.720 38.000 0.123 0.000 1.435 360 I HN 0.263 nan 8.210 nan 0.000 0.551 361 S N 6.937 122.673 115.700 0.060 0.000 2.598 361 S HA -0.048 4.422 4.470 -0.000 0.000 0.256 361 S C 1.412 176.013 174.600 0.002 0.000 1.350 361 S CA -0.077 58.169 58.200 0.077 0.000 0.984 361 S CB 0.214 63.460 63.200 0.077 0.000 0.930 361 S HN 0.584 nan 8.310 nan 0.000 0.577 362 Y N -0.318 120.018 120.300 0.060 0.000 2.315 362 Y HA -0.026 4.523 4.550 -0.000 0.000 0.288 362 Y C 2.347 178.276 175.900 0.048 0.000 1.154 362 Y CA 1.305 59.441 58.100 0.059 0.000 1.229 362 Y CB -0.700 37.797 38.460 0.061 0.000 0.980 362 Y HN 0.588 nan 8.280 nan 0.000 0.540 363 R N 0.614 120.440 120.500 -1.123 0.000 2.189 363 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 363 R C -0.216 175.900 176.300 -0.307 0.000 1.092 363 R CA 0.639 56.284 56.100 -0.758 0.000 0.989 363 R CB -0.085 29.772 30.300 -0.738 0.000 0.876 363 R HN 0.220 nan 8.270 nan 0.000 0.457 364 V N 3.122 122.899 119.914 -0.227 0.000 2.385 364 V HA 0.200 4.320 4.120 -0.000 0.000 0.269 364 V C -2.159 173.835 176.094 -0.166 0.000 1.043 364 V CA -1.899 60.303 62.300 -0.164 0.000 0.906 364 V CB 1.210 32.967 31.823 -0.111 0.000 0.995 364 V HN 0.049 nan 8.190 nan 0.000 0.467 365 P HA 0.362 nan 4.420 nan 0.000 0.271 365 P C -0.598 176.532 177.300 -0.283 0.000 1.218 365 P CA -0.493 62.417 63.100 -0.317 0.000 0.780 365 P CB 0.621 31.882 31.700 -0.732 0.000 0.901 366 R N 2.223 122.588 120.500 -0.226 0.000 2.393 366 R HA 0.541 4.881 4.340 -0.000 0.000 0.310 366 R C -0.466 175.571 176.300 -0.439 0.000 0.968 366 R CA -0.381 55.493 56.100 -0.377 0.000 0.867 366 R CB 0.502 30.530 30.300 -0.453 0.000 1.124 366 R HN 0.457 nan 8.270 nan 0.000 0.450 367 I N 4.493 124.821 120.570 -0.404 0.000 2.362 367 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 367 I C -0.655 175.221 176.117 -0.401 0.000 0.994 367 I CA -0.623 60.512 61.300 -0.276 0.000 1.158 367 I CB 0.983 38.929 38.000 -0.090 0.000 1.315 367 I HN 0.375 nan 8.210 nan 0.000 0.451 368 F N 5.905 125.795 119.950 -0.100 0.000 2.410 368 F HA 0.457 4.984 4.527 -0.000 0.000 0.349 368 F C -0.212 175.473 175.800 -0.190 0.000 1.117 368 F CA -0.417 57.561 58.000 -0.036 0.000 1.104 368 F CB 0.839 39.835 39.000 -0.007 0.000 1.122 368 F HN 0.185 nan 8.300 nan 0.000 0.483 369 F N 2.547 122.596 119.950 0.166 0.000 2.458 369 F HA 0.689 5.216 4.527 -0.000 0.000 0.336 369 F C -0.039 175.801 175.800 0.068 0.000 1.114 369 F CA -0.822 57.235 58.000 0.095 0.000 0.987 369 F CB 1.804 40.839 39.000 0.058 0.000 1.130 369 F HN 0.259 nan 8.300 nan 0.000 0.458 370 R N 1.152 121.748 120.500 0.160 0.000 2.564 370 R HA 0.396 4.736 4.340 -0.000 0.000 0.284 370 R C -0.933 175.362 176.300 -0.008 0.000 1.031 370 R CA -1.170 54.911 56.100 -0.031 0.000 0.904 370 R CB 0.150 30.398 30.300 -0.088 0.000 1.199 370 R HN 0.736 nan 8.270 nan 0.000 0.443 371 H N 3.773 122.876 119.070 0.054 0.000 2.770 371 H HA -0.207 4.349 4.556 -0.000 0.000 0.309 371 H C -0.382 174.983 175.328 0.062 0.000 1.206 371 H CA 1.192 57.255 56.048 0.024 0.000 1.147 371 H CB -0.811 28.947 29.762 -0.008 0.000 1.422 371 H HN 0.785 nan 8.280 nan 0.000 0.420 372 K N -1.898 118.609 120.400 0.180 0.000 3.274 372 K HA -0.261 4.059 4.320 -0.000 0.000 0.300 372 K C -0.027 176.721 176.600 0.247 0.000 1.230 372 K CA 1.528 57.927 56.287 0.186 0.000 0.884 372 K CB -0.721 31.847 32.500 0.112 0.000 1.242 372 K HN 0.556 nan 8.250 nan 0.000 0.467 373 R N 0.081 120.728 120.500 0.245 0.000 2.854 373 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 373 R C 0.046 176.371 176.300 0.042 0.000 0.994 373 R CA -1.084 55.113 56.100 0.162 0.000 0.945 373 R CB 1.323 31.677 30.300 0.090 0.000 1.194 373 R HN -0.023 nan 8.270 nan 0.000 0.476 374 I N 2.553 123.028 120.570 -0.159 0.000 2.452 374 I HA -0.007 4.162 4.170 -0.000 0.000 0.287 374 I C 1.343 177.350 176.117 -0.183 0.000 1.079 374 I CA 0.388 61.420 61.300 -0.447 0.000 1.387 374 I CB 0.978 38.717 38.000 -0.435 0.000 1.404 374 I HN 0.646 nan 8.210 nan 0.000 0.522 375 M N 5.408 124.931 119.600 -0.128 0.000 2.615 375 M HA 0.244 4.724 4.480 -0.000 0.000 0.262 375 M C 0.320 176.611 176.300 -0.016 0.000 1.198 375 M CA 1.063 56.343 55.300 -0.033 0.000 1.165 375 M CB 0.853 33.458 32.600 0.007 0.000 1.310 375 M HN 0.655 nan 8.290 nan 0.000 0.494 376 E N -0.162 120.055 120.200 0.027 0.000 2.396 376 E HA 0.409 4.759 4.350 -0.000 0.000 0.280 376 E C -1.923 174.803 176.600 0.210 0.000 1.065 376 E CA -0.690 55.760 56.400 0.082 0.000 0.831 376 E CB 2.479 32.193 29.700 0.023 0.000 1.272 376 E HN 0.031 nan 8.360 nan 0.000 0.443 377 V N 2.573 122.589 119.914 0.170 0.000 2.656 377 V HA 0.578 4.697 4.120 -0.000 0.000 0.307 377 V C -0.557 175.657 176.094 0.201 0.000 1.051 377 V CA -0.732 61.671 62.300 0.171 0.000 0.893 377 V CB 1.844 33.733 31.823 0.111 0.000 0.999 377 V HN 0.613 nan 8.190 nan 0.000 0.426 378 R N 3.597 124.228 120.500 0.218 0.000 2.435 378 R HA 0.432 4.772 4.340 -0.000 0.000 0.308 378 R C -0.805 175.552 176.300 0.094 0.000 0.975 378 R CA -0.342 55.876 56.100 0.197 0.000 0.867 378 R CB 0.992 31.497 30.300 0.341 0.000 1.171 378 R HN 0.890 nan 8.270 nan 0.000 0.470 379 N N 3.177 121.932 118.700 0.092 0.000 2.558 379 N HA 0.177 4.917 4.740 -0.000 0.000 0.242 379 N C 0.657 176.227 175.510 0.099 0.000 0.979 379 N CA -0.130 52.959 53.050 0.066 0.000 0.931 379 N CB 1.533 40.088 38.487 0.112 0.000 1.122 379 N HN 0.726 nan 8.380 nan 0.000 0.508 380 A N 4.157 127.041 122.820 0.107 0.000 2.084 380 A HA -0.091 4.229 4.320 -0.000 0.000 0.221 380 A C 1.044 178.731 177.584 0.172 0.000 1.161 380 A CA 1.053 53.182 52.037 0.154 0.000 0.653 380 A CB -0.666 18.463 19.000 0.215 0.000 0.802 380 A HN 0.771 nan 8.150 nan 0.000 0.457 381 I N 0.000 120.667 120.570 0.162 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.399 61.300 0.165 0.000 1.566 381 I CB 0.000 38.119 38.000 0.199 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494