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 3i6y_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIENLSSNKS FGGWHKQYSH VSNTLNCAXR FAIYLPPQAS TGAKVPVLYW DATA SEQUENCE LSGLTCSDEN FXQKAGAQRL AAELGIAIVA PDTSPRGEGV ADDEGYDLGQ DATA SEQUENCE GAGFYVNATQ APWNRHYQXY DYVVNELPEL IESXFPVSDK RAIAGHSXGG DATA SEQUENCE HGALTIALRN PERYQSVSAF SPINNPVNCP WGQKAFTAYL GKDTDTWREY DATA SEQUENCE DASLLXRAAK QYVPALVDQG EADNFLAEQL KPEVLEAAAS SNNYPLELRS DATA SEQUENCE HEGYDHSYYF IASFIEDHLR FHSNYLNA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.688 174.600 0.146 0.000 1.055 2 S CA 0.000 58.254 58.200 0.089 0.000 1.107 2 S CB 0.000 63.246 63.200 0.077 0.000 0.593 3 I N 1.995 122.648 120.570 0.138 0.000 2.685 3 I HA 0.637 4.803 4.170 -0.007 0.000 0.289 3 I C -1.678 174.540 176.117 0.168 0.000 1.292 3 I CA -0.012 61.404 61.300 0.194 0.000 1.050 3 I CB 2.018 40.111 38.000 0.155 0.000 1.301 3 I HN 0.181 nan 8.210 nan 0.000 0.425 4 E N 5.106 125.426 120.200 0.201 0.000 2.274 4 E HA 0.312 4.658 4.350 -0.007 0.000 0.269 4 E C -1.410 175.215 176.600 0.042 0.000 0.891 4 E CA -0.799 55.668 56.400 0.112 0.000 0.784 4 E CB 1.303 31.029 29.700 0.044 0.000 1.225 4 E HN 0.644 nan 8.360 nan 0.000 0.412 5 N N 4.410 123.055 118.700 -0.092 0.000 2.431 5 N HA 0.075 4.811 4.740 -0.007 0.000 0.265 5 N C 0.426 175.723 175.510 -0.355 0.000 1.184 5 N CA 0.328 53.026 53.050 -0.585 0.000 0.943 5 N CB 0.633 38.836 38.487 -0.472 0.000 1.080 5 N HN 0.573 nan 8.380 nan 0.000 0.477 6 L N 1.371 122.363 121.223 -0.385 0.000 2.298 6 L HA 0.203 4.539 4.340 -0.007 0.000 0.209 6 L C 0.592 177.359 176.870 -0.171 0.000 1.084 6 L CA 0.223 54.939 54.840 -0.208 0.000 0.816 6 L CB -0.224 41.743 42.059 -0.153 0.000 0.967 6 L HN 0.631 nan 8.230 nan 0.000 0.460 7 S N -2.051 113.518 115.700 -0.218 0.000 2.565 7 S HA 0.600 5.065 4.470 -0.007 0.000 0.269 7 S C -0.744 173.786 174.600 -0.117 0.000 1.153 7 S CA -0.647 57.486 58.200 -0.112 0.000 0.835 7 S CB 2.240 65.420 63.200 -0.035 0.000 1.122 7 S HN -0.083 nan 8.310 nan 0.000 0.462 8 S N 1.378 117.083 115.700 0.008 0.000 2.706 8 S HA 0.506 4.972 4.470 -0.007 0.000 0.270 8 S C -2.058 172.721 174.600 0.298 0.000 1.163 8 S CA -0.673 57.592 58.200 0.108 0.000 1.042 8 S CB 0.131 63.327 63.200 -0.007 0.000 1.079 8 S HN 0.716 nan 8.310 nan 0.000 0.474 9 N N 3.727 122.675 118.700 0.412 0.000 2.399 9 N HA 0.248 4.984 4.740 -0.007 0.000 0.280 9 N C -1.000 174.656 175.510 0.244 0.000 1.008 9 N CA -0.730 52.514 53.050 0.324 0.000 0.894 9 N CB 1.953 40.589 38.487 0.247 0.000 1.273 9 N HN 0.576 nan 8.380 nan 0.000 0.486 10 K N 0.857 121.207 120.400 -0.083 0.000 2.448 10 K HA 0.095 4.410 4.320 -0.007 0.000 0.278 10 K C -0.420 176.010 176.600 -0.284 0.000 1.009 10 K CA 0.325 56.211 56.287 -0.669 0.000 0.995 10 K CB 0.444 32.445 32.500 -0.831 0.000 0.917 10 K HN 0.472 nan 8.250 nan 0.000 0.481 11 S N 4.280 119.858 115.700 -0.205 0.000 2.720 11 S HA 0.326 4.792 4.470 -0.007 0.000 0.278 11 S C -0.805 173.920 174.600 0.207 0.000 1.172 11 S CA -0.675 57.547 58.200 0.037 0.000 1.019 11 S CB 0.052 63.393 63.200 0.234 0.000 1.049 11 S HN 0.659 nan 8.310 nan 0.000 0.483 12 F N 3.145 123.046 119.950 -0.082 0.000 2.970 12 F HA -0.224 4.298 4.527 -0.007 0.000 0.251 12 F C 1.641 177.423 175.800 -0.030 0.000 0.993 12 F CA 1.350 59.320 58.000 -0.050 0.000 0.869 12 F CB -1.423 37.553 39.000 -0.039 0.000 0.762 12 F HN 1.201 nan 8.300 nan 0.000 0.817 13 G N -1.182 107.596 108.800 -0.036 0.000 2.189 13 G HA2 -0.125 3.831 3.960 -0.007 0.000 0.267 13 G HA3 -0.125 3.831 3.960 -0.007 0.000 0.267 13 G C 0.770 175.588 174.900 -0.136 0.000 0.975 13 G CA 0.259 45.308 45.100 -0.086 0.000 0.644 13 G HN 1.329 nan 8.290 nan 0.000 0.537 14 G N -1.663 107.070 108.800 -0.112 0.000 2.971 14 G HA2 0.598 4.554 3.960 -0.007 0.000 0.235 14 G HA3 0.598 4.554 3.960 -0.007 0.000 0.235 14 G C -1.062 173.539 174.900 -0.498 0.000 1.351 14 G CA -0.853 44.122 45.100 -0.208 0.000 1.039 14 G HN 0.402 nan 8.290 nan 0.000 0.563 15 W N -0.472 120.783 121.300 -0.075 0.000 2.781 15 W HA 0.398 5.055 4.660 -0.007 0.000 0.333 15 W C -0.417 176.197 176.519 0.157 0.000 1.047 15 W CA -0.761 56.621 57.345 0.061 0.000 1.236 15 W CB 1.454 30.918 29.460 0.007 0.000 1.394 15 W HN 0.507 nan 8.180 nan 0.000 0.466 16 H N 4.252 123.582 119.070 0.432 0.000 2.604 16 H HA 0.417 4.969 4.556 -0.007 0.000 0.306 16 H C -0.890 174.599 175.328 0.269 0.000 1.075 16 H CA 0.105 56.367 56.048 0.356 0.000 1.357 16 H CB 0.696 30.616 29.762 0.262 0.000 1.426 16 H HN 0.470 nan 8.280 nan 0.000 0.470 17 K N 4.848 125.061 120.400 -0.312 0.000 2.378 17 K HA 0.268 4.583 4.320 -0.007 0.000 0.252 17 K C -0.659 175.706 176.600 -0.391 0.000 0.931 17 K CA -0.832 55.275 56.287 -0.299 0.000 0.794 17 K CB 2.792 35.284 32.500 -0.014 0.000 1.181 17 K HN 0.624 nan 8.250 nan 0.000 0.425 18 Q N 1.942 121.478 119.800 -0.440 0.000 2.282 18 Q HA 0.387 4.722 4.340 -0.007 0.000 0.260 18 Q C -1.215 174.451 176.000 -0.557 0.000 0.964 18 Q CA -0.671 54.932 55.803 -0.333 0.000 0.880 18 Q CB 1.436 30.075 28.738 -0.165 0.000 1.286 18 Q HN 0.453 nan 8.270 nan 0.000 0.445 19 Y N -0.259 119.751 120.300 -0.482 0.000 2.536 19 Y HA 0.425 4.971 4.550 -0.007 0.000 0.347 19 Y C 0.056 175.769 175.900 -0.312 0.000 1.000 19 Y CA -0.714 57.096 58.100 -0.483 0.000 1.051 19 Y CB 2.478 40.435 38.460 -0.837 0.000 1.259 19 Y HN 0.494 nan 8.280 nan 0.000 0.468 20 S N 1.041 116.768 115.700 0.045 0.000 2.578 20 S HA 0.702 5.168 4.470 -0.007 0.000 0.301 20 S C -1.374 173.410 174.600 0.306 0.000 1.091 20 S CA -0.390 57.895 58.200 0.141 0.000 1.032 20 S CB 0.479 63.718 63.200 0.066 0.000 1.064 20 S HN 0.838 nan 8.310 nan 0.000 0.508 21 H N -1.045 118.134 119.070 0.180 0.000 3.017 21 H HA 0.647 5.198 4.556 -0.007 0.000 0.346 21 H C -1.732 173.687 175.328 0.151 0.000 1.286 21 H CA -1.160 55.005 56.048 0.196 0.000 1.120 21 H CB 0.466 30.412 29.762 0.306 0.000 1.860 21 H HN 0.356 nan 8.280 nan 0.000 0.542 22 V N 2.210 122.122 119.914 -0.002 0.000 2.385 22 V HA 0.218 4.334 4.120 -0.007 0.000 0.269 22 V C 0.445 176.481 176.094 -0.097 0.000 1.043 22 V CA -0.231 62.021 62.300 -0.080 0.000 0.906 22 V CB 0.821 32.651 31.823 0.013 0.000 0.995 22 V HN 0.798 nan 8.190 nan 0.000 0.467 23 S N 3.943 119.518 115.700 -0.209 0.000 2.499 23 S HA 0.144 4.610 4.470 -0.007 0.000 0.275 23 S C 1.303 175.936 174.600 0.055 0.000 1.257 23 S CA -0.471 57.702 58.200 -0.045 0.000 1.050 23 S CB 0.367 63.490 63.200 -0.128 0.000 0.937 23 S HN 0.917 nan 8.310 nan 0.000 0.490 24 N N 3.730 122.506 118.700 0.126 0.000 2.300 24 N HA -0.119 4.617 4.740 -0.007 0.000 0.179 24 N C 1.520 177.086 175.510 0.093 0.000 1.016 24 N CA 1.632 54.739 53.050 0.095 0.000 0.876 24 N CB -0.813 37.728 38.487 0.091 0.000 0.979 24 N HN 0.650 nan 8.380 nan 0.000 0.432 25 T N -1.989 112.647 114.554 0.136 0.000 3.014 25 T HA 0.153 4.499 4.350 -0.007 0.000 0.263 25 T C 1.553 176.304 174.700 0.085 0.000 1.078 25 T CA 0.472 62.649 62.100 0.128 0.000 1.135 25 T CB -0.325 68.659 68.868 0.192 0.000 0.895 25 T HN 0.193 nan 8.240 nan 0.000 0.480 26 L N 0.216 121.468 121.223 0.049 0.000 2.590 26 L HA 0.351 4.687 4.340 -0.007 0.000 0.227 26 L C 0.371 177.297 176.870 0.093 0.000 1.099 26 L CA -0.228 54.611 54.840 -0.002 0.000 0.872 26 L CB -0.395 41.565 42.059 -0.164 0.000 1.088 26 L HN 0.222 nan 8.230 nan 0.000 0.479 27 N N 1.333 120.074 118.700 0.068 0.000 2.714 27 N HA -0.181 4.555 4.740 -0.007 0.000 0.253 27 N C -0.508 175.082 175.510 0.133 0.000 1.024 27 N CA 1.086 54.199 53.050 0.105 0.000 0.726 27 N CB -1.060 37.479 38.487 0.086 0.000 0.908 27 N HN 0.580 nan 8.380 nan 0.000 0.542 28 C N -3.385 115.910 119.300 -0.008 0.000 3.292 28 C HA 0.831 5.286 4.460 -0.007 0.000 0.338 28 C C 0.477 175.381 174.990 -0.143 0.000 1.323 28 C CA -0.265 58.691 59.018 -0.103 0.000 1.232 28 C CB 1.114 28.733 27.740 -0.201 0.000 1.517 28 C HN 0.503 nan 8.230 nan 0.000 0.470 32 F N -0.574 119.554 119.950 0.296 0.000 2.645 32 F HA 0.934 5.457 4.527 -0.007 0.000 0.310 32 F C -1.326 174.623 175.800 0.248 0.000 1.102 32 F CA -1.120 57.047 58.000 0.279 0.000 0.952 32 F CB 1.740 40.917 39.000 0.295 0.000 1.326 32 F HN 0.620 nan 8.300 nan 0.000 0.456 33 A N 2.470 125.545 122.820 0.424 0.000 2.356 33 A HA 0.871 5.187 4.320 -0.007 0.000 0.323 33 A C -1.584 176.205 177.584 0.342 0.000 1.119 33 A CA -0.933 51.261 52.037 0.262 0.000 0.790 33 A CB 1.499 20.666 19.000 0.278 0.000 1.273 33 A HN 1.102 nan 8.150 nan 0.000 0.452 34 I N 0.320 121.002 120.570 0.188 0.000 2.686 34 I HA 0.576 4.741 4.170 -0.007 0.000 0.295 34 I C -1.952 174.249 176.117 0.141 0.000 1.114 34 I CA -0.826 60.526 61.300 0.087 0.000 1.038 34 I CB 1.943 39.821 38.000 -0.203 0.000 1.238 34 I HN 0.727 nan 8.210 nan 0.000 0.420 35 Y N 7.562 127.890 120.300 0.047 0.000 2.328 35 Y HA 0.633 5.179 4.550 -0.006 0.000 0.337 35 Y C -1.634 174.285 175.900 0.032 0.000 0.966 35 Y CA -0.757 57.399 58.100 0.094 0.000 1.136 35 Y CB 1.184 39.718 38.460 0.124 0.000 1.170 35 Y HN 0.410 nan 8.280 nan 0.000 0.470 36 L N 9.549 130.378 121.223 -0.657 0.000 2.282 36 L HA 0.526 4.862 4.340 -0.007 0.000 0.288 36 L C -2.138 174.239 176.870 -0.821 0.000 1.033 36 L CA -2.036 52.483 54.840 -0.534 0.000 0.807 36 L CB 1.443 43.400 42.059 -0.170 0.000 1.209 36 L HN 0.533 nan 8.230 nan 0.000 0.423 37 P HA 0.220 nan 4.420 nan 0.000 0.276 37 P C -2.379 174.879 177.300 -0.069 0.000 1.261 37 P CA -1.692 61.283 63.100 -0.208 0.000 0.800 37 P CB 0.378 32.087 31.700 0.015 0.000 1.066 38 P HA -0.183 nan 4.420 nan 0.000 0.216 38 P C 1.559 178.888 177.300 0.049 0.000 1.150 38 P CA 1.773 64.901 63.100 0.046 0.000 0.843 38 P CB -0.202 31.533 31.700 0.059 0.000 0.787 39 Q N -0.316 119.507 119.800 0.038 0.000 2.197 39 Q HA -0.132 4.204 4.340 -0.007 0.000 0.207 39 Q C 2.186 178.207 176.000 0.036 0.000 0.984 39 Q CA 1.883 57.706 55.803 0.035 0.000 0.869 39 Q CB -1.389 27.366 28.738 0.030 0.000 0.906 39 Q HN 0.215 nan 8.270 nan 0.000 0.426 40 A N -0.254 122.585 122.820 0.031 0.000 2.125 40 A HA -0.092 4.224 4.320 -0.007 0.000 0.219 40 A C 1.839 179.462 177.584 0.065 0.000 1.156 40 A CA 1.341 53.403 52.037 0.041 0.000 0.671 40 A CB -0.163 18.854 19.000 0.027 0.000 0.794 40 A HN 0.250 nan 8.150 nan 0.000 0.459 41 S N -0.922 114.827 115.700 0.082 0.000 2.575 41 S HA 0.007 4.472 4.470 -0.007 0.000 0.215 41 S C 1.677 176.317 174.600 0.068 0.000 0.966 41 S CA 0.862 59.120 58.200 0.097 0.000 0.911 41 S CB -0.017 63.276 63.200 0.154 0.000 0.780 41 S HN 0.878 nan 8.310 nan 0.000 0.514 42 T N -2.340 112.246 114.554 0.052 0.000 3.014 42 T HA 0.451 4.797 4.350 -0.007 0.000 0.250 42 T C 1.525 176.244 174.700 0.031 0.000 1.060 42 T CA 0.856 62.980 62.100 0.040 0.000 1.040 42 T CB 0.397 69.286 68.868 0.035 0.000 0.971 42 T HN 0.442 nan 8.240 nan 0.000 0.497 43 G N 1.235 110.053 108.800 0.030 0.000 2.231 43 G HA2 0.047 4.003 3.960 -0.007 0.000 0.206 43 G HA3 0.047 4.003 3.960 -0.007 0.000 0.206 43 G C 0.371 175.284 174.900 0.021 0.000 0.996 43 G CA -0.164 44.950 45.100 0.023 0.000 0.645 43 G HN 1.099 nan 8.290 nan 0.000 0.498 44 A N 0.400 123.234 122.820 0.024 0.000 2.445 44 A HA 0.587 4.902 4.320 -0.007 0.000 0.242 44 A C 0.441 178.038 177.584 0.022 0.000 1.075 44 A CA 0.626 52.675 52.037 0.021 0.000 0.777 44 A CB 0.263 19.276 19.000 0.021 0.000 1.013 44 A HN 0.370 nan 8.150 nan 0.000 0.493 45 K N 1.417 121.828 120.400 0.018 0.000 2.281 45 K HA 0.428 4.744 4.320 -0.007 0.000 0.272 45 K C -0.323 176.287 176.600 0.016 0.000 1.048 45 K CA -0.449 55.849 56.287 0.019 0.000 0.898 45 K CB 1.234 33.743 32.500 0.015 0.000 1.128 45 K HN 0.616 nan 8.250 nan 0.000 0.460 46 V N 1.152 121.075 119.914 0.015 0.000 2.743 46 V HA 0.554 4.670 4.120 -0.007 0.000 0.301 46 V C -2.242 173.855 176.094 0.005 0.000 1.057 46 V CA -2.302 60.004 62.300 0.010 0.000 1.006 46 V CB 0.950 32.775 31.823 0.002 0.000 1.024 46 V HN 0.566 nan 8.190 nan 0.000 0.473 47 P HA 0.387 nan 4.420 nan 0.000 0.276 47 P C -0.947 176.342 177.300 -0.018 0.000 1.261 47 P CA -0.393 62.713 63.100 0.010 0.000 0.800 47 P CB 1.430 33.148 31.700 0.030 0.000 1.066 48 V N 1.808 121.699 119.914 -0.038 0.000 2.487 48 V HA 0.246 4.362 4.120 -0.007 0.000 0.298 48 V C 0.034 176.033 176.094 -0.159 0.000 1.028 48 V CA -0.747 61.456 62.300 -0.162 0.000 0.860 48 V CB 1.428 33.073 31.823 -0.297 0.000 0.991 48 V HN 0.383 nan 8.190 nan 0.000 0.427 49 L N 6.185 127.298 121.223 -0.184 0.000 2.257 49 L HA 0.550 4.886 4.340 -0.007 0.000 0.290 49 L C -0.860 175.860 176.870 -0.250 0.000 1.044 49 L CA 0.002 54.757 54.840 -0.141 0.000 0.810 49 L CB 0.507 42.525 42.059 -0.069 0.000 1.193 49 L HN 0.539 nan 8.230 nan 0.000 0.425 50 Y N 4.909 125.202 120.300 -0.011 0.000 2.359 50 Y HA 0.231 4.777 4.550 -0.007 0.000 0.334 50 Y C -0.189 175.689 175.900 -0.035 0.000 1.058 50 Y CA 0.203 58.289 58.100 -0.024 0.000 1.244 50 Y CB 0.757 39.193 38.460 -0.041 0.000 1.187 50 Y HN 0.607 nan 8.280 nan 0.000 0.510 51 W N 7.155 128.375 121.300 -0.134 0.000 2.532 51 W HA 0.610 5.266 4.660 -0.008 0.000 0.321 51 W C -2.255 174.172 176.519 -0.152 0.000 1.037 51 W CA -1.164 56.017 57.345 -0.272 0.000 1.220 51 W CB 1.074 30.099 29.460 -0.725 0.000 1.361 51 W HN 0.438 nan 8.180 nan 0.000 0.468 52 L N 5.684 126.338 121.223 -0.949 0.000 2.322 52 L HA 0.373 4.709 4.340 -0.007 0.000 0.281 52 L C 0.488 176.921 176.870 -0.728 0.000 1.014 52 L CA -0.567 53.884 54.840 -0.648 0.000 0.815 52 L CB 1.908 43.477 42.059 -0.817 0.000 1.247 52 L HN 0.260 nan 8.230 nan 0.000 0.421 53 S N 0.555 116.192 115.700 -0.105 0.000 2.713 53 S HA 0.674 5.140 4.470 -0.007 0.000 0.283 53 S C 0.339 175.044 174.600 0.174 0.000 1.161 53 S CA -0.446 57.859 58.200 0.175 0.000 0.999 53 S CB 1.861 65.303 63.200 0.403 0.000 1.039 53 S HN 0.758 nan 8.310 nan 0.000 0.548 54 G N -0.086 108.846 108.800 0.219 0.000 2.532 54 G HA2 0.551 4.507 3.960 -0.007 0.000 0.291 54 G HA3 0.551 4.507 3.960 -0.007 0.000 0.291 54 G C -0.508 174.388 174.900 -0.007 0.000 1.349 54 G CA -0.951 44.178 45.100 0.047 0.000 1.038 54 G HN 0.621 nan 8.290 nan 0.000 0.518 55 L N 0.683 121.800 121.223 -0.177 0.000 2.559 55 L HA 0.052 4.388 4.340 -0.007 0.000 0.282 55 L C 1.908 178.776 176.870 -0.004 0.000 1.232 55 L CA 1.577 56.310 54.840 -0.179 0.000 0.885 55 L CB 0.479 42.329 42.059 -0.348 0.000 1.131 55 L HN 1.153 nan 8.230 nan 0.000 0.498 56 T N -1.040 113.533 114.554 0.031 0.000 8.466 56 T HA -0.255 4.091 4.350 -0.007 0.000 0.319 56 T C 0.443 175.193 174.700 0.083 0.000 2.022 56 T CA 0.715 62.861 62.100 0.077 0.000 3.147 56 T CB -2.067 66.856 68.868 0.092 0.000 2.153 56 T HN 0.568 nan 8.240 nan 0.000 1.109 57 C N 3.284 122.646 119.300 0.103 0.000 2.649 57 C HA 0.748 5.204 4.460 -0.007 0.000 0.377 57 C C 1.739 176.798 174.990 0.115 0.000 1.321 57 C CA 0.063 59.158 59.018 0.128 0.000 2.368 57 C CB 1.040 28.906 27.740 0.209 0.000 2.597 57 C HN 1.000 nan 8.230 nan 0.000 0.678 58 S N 0.574 116.342 115.700 0.114 0.000 2.753 58 S HA 0.362 4.827 4.470 -0.007 0.000 0.302 58 S C 0.447 175.149 174.600 0.170 0.000 1.104 58 S CA -0.069 58.202 58.200 0.119 0.000 0.968 58 S CB 0.681 63.934 63.200 0.088 0.000 1.278 58 S HN 0.784 nan 8.310 nan 0.000 0.549 59 D N -0.772 119.738 120.400 0.184 0.000 2.352 59 D HA 0.032 4.667 4.640 -0.007 0.000 0.232 59 D C 0.823 177.259 176.300 0.227 0.000 1.055 59 D CA 0.452 54.597 54.000 0.242 0.000 0.891 59 D CB -0.250 40.709 40.800 0.266 0.000 0.897 59 D HN 0.696 nan 8.370 nan 0.000 0.529 60 E N -0.541 119.751 120.200 0.154 0.000 2.290 60 E HA 0.030 4.376 4.350 -0.007 0.000 0.199 60 E C 1.298 177.897 176.600 -0.002 0.000 0.912 60 E CA 0.007 56.464 56.400 0.095 0.000 0.924 60 E CB 0.108 29.837 29.700 0.049 0.000 0.901 60 E HN 0.146 nan 8.360 nan 0.000 0.487 61 N N 1.024 119.703 118.700 -0.035 0.000 2.036 61 N HA -0.152 4.584 4.740 -0.007 0.000 0.195 61 N C 0.739 175.972 175.510 -0.461 0.000 1.037 61 N CA 0.881 53.770 53.050 -0.269 0.000 0.855 61 N CB -0.315 37.992 38.487 -0.300 0.000 1.033 61 N HN 0.053 nan 8.380 nan 0.000 0.423 65 K N 0.222 120.341 120.400 -0.469 0.000 2.399 65 K HA 0.381 4.697 4.320 -0.007 0.000 0.196 65 K C 1.617 177.947 176.600 -0.451 0.000 1.103 65 K CA 0.705 56.720 56.287 -0.454 0.000 0.986 65 K CB 0.786 32.978 32.500 -0.512 0.000 0.952 65 K HN 0.093 nan 8.250 nan 0.000 0.541 66 A N 1.295 123.731 122.820 -0.639 0.000 2.016 66 A HA 0.124 4.440 4.320 -0.007 0.000 0.217 66 A C 1.503 178.697 177.584 -0.650 0.000 1.162 66 A CA 1.132 52.715 52.037 -0.756 0.000 0.662 66 A CB -0.603 17.453 19.000 -1.573 0.000 0.812 66 A HN 0.376 nan 8.150 nan 0.000 0.450 67 G N -1.728 106.722 108.800 -0.582 0.000 2.198 67 G HA2 -0.025 3.931 3.960 -0.007 0.000 0.257 67 G HA3 -0.025 3.931 3.960 -0.007 0.000 0.257 67 G C 0.854 175.460 174.900 -0.491 0.000 1.042 67 G CA 0.746 45.581 45.100 -0.442 0.000 0.791 67 G HN 1.399 nan 8.290 nan 0.000 0.502 68 A N -1.154 121.311 122.820 -0.591 0.000 2.123 68 A HA 0.274 4.590 4.320 -0.007 0.000 0.214 68 A C 2.157 179.459 177.584 -0.470 0.000 1.152 68 A CA 1.922 53.693 52.037 -0.443 0.000 0.728 68 A CB -0.096 18.705 19.000 -0.332 0.000 0.814 68 A HN 0.536 nan 8.150 nan 0.000 0.464 69 Q N -0.288 119.113 119.800 -0.665 0.000 2.119 69 Q HA -0.101 4.235 4.340 -0.007 0.000 0.201 69 Q C 2.156 177.567 176.000 -0.982 0.000 0.972 69 Q CA 1.614 56.854 55.803 -0.938 0.000 0.847 69 Q CB -0.301 27.869 28.738 -0.947 0.000 0.903 69 Q HN 0.697 nan 8.270 nan 0.000 0.433 70 R N 0.219 119.936 120.500 -1.305 0.000 2.094 70 R HA -0.144 4.192 4.340 -0.007 0.000 0.239 70 R C 1.919 177.928 176.300 -0.486 0.000 1.137 70 R CA 1.395 56.768 56.100 -1.212 0.000 0.943 70 R CB -0.350 29.415 30.300 -0.891 0.000 0.850 70 R HN 0.313 nan 8.270 nan 0.000 0.433 71 L N -0.021 121.002 121.223 -0.333 0.000 2.341 71 L HA 0.030 4.366 4.340 -0.007 0.000 0.214 71 L C 2.375 179.206 176.870 -0.066 0.000 1.115 71 L CA 0.841 55.593 54.840 -0.146 0.000 0.820 71 L CB -0.299 41.704 42.059 -0.092 0.000 0.944 71 L HN 0.369 nan 8.230 nan 0.000 0.452 72 A N 0.009 122.782 122.820 -0.079 0.000 1.933 72 A HA -0.164 4.152 4.320 -0.007 0.000 0.218 72 A C 2.462 180.129 177.584 0.140 0.000 1.175 72 A CA 1.573 53.651 52.037 0.067 0.000 0.628 72 A CB -0.484 18.599 19.000 0.137 0.000 0.814 72 A HN 0.442 nan 8.150 nan 0.000 0.444 73 A N -0.185 122.703 122.820 0.113 0.000 1.877 73 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 73 A C 1.934 179.566 177.584 0.079 0.000 1.186 73 A CA 1.659 53.792 52.037 0.161 0.000 0.620 73 A CB -0.578 18.524 19.000 0.171 0.000 0.822 73 A HN 0.612 nan 8.150 nan 0.000 0.443 74 E N -0.523 119.693 120.200 0.026 0.000 2.110 74 E HA -0.117 4.229 4.350 -0.007 0.000 0.193 74 E C 1.557 178.174 176.600 0.028 0.000 0.988 74 E CA 1.150 57.563 56.400 0.021 0.000 0.804 74 E CB -0.179 29.518 29.700 -0.005 0.000 0.745 74 E HN 0.632 nan 8.360 nan 0.000 0.458 75 L N -0.974 120.270 121.223 0.035 0.000 2.585 75 L HA 0.230 4.565 4.340 -0.007 0.000 0.226 75 L C 1.074 177.972 176.870 0.046 0.000 1.113 75 L CA 0.158 55.021 54.840 0.039 0.000 0.876 75 L CB 0.417 42.503 42.059 0.045 0.000 1.072 75 L HN 0.168 nan 8.230 nan 0.000 0.468 76 G N 1.754 110.588 108.800 0.057 0.000 2.256 76 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.272 76 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.272 76 G C -0.147 174.784 174.900 0.051 0.000 1.076 76 G CA -0.099 45.032 45.100 0.051 0.000 0.882 76 G HN 0.288 nan 8.290 nan 0.000 0.497 77 I N 0.633 121.248 120.570 0.076 0.000 2.378 77 I HA 0.636 4.802 4.170 -0.007 0.000 0.291 77 I C 0.757 176.921 176.117 0.079 0.000 0.992 77 I CA -0.698 60.645 61.300 0.072 0.000 1.154 77 I CB 1.875 39.932 38.000 0.095 0.000 1.315 77 I HN 0.331 nan 8.210 nan 0.000 0.448 78 A N 7.566 130.391 122.820 0.009 0.000 2.316 78 A HA 0.785 5.101 4.320 -0.007 0.000 0.284 78 A C -0.425 177.143 177.584 -0.026 0.000 1.115 78 A CA -0.285 51.734 52.037 -0.031 0.000 0.812 78 A CB 0.406 19.334 19.000 -0.119 0.000 1.064 78 A HN 0.679 nan 8.150 nan 0.000 0.489 79 I N 1.799 122.390 120.570 0.035 0.000 2.465 79 I HA 0.396 4.562 4.170 -0.007 0.000 0.291 79 I C -0.953 175.137 176.117 -0.045 0.000 1.014 79 I CA -0.768 60.535 61.300 0.005 0.000 1.093 79 I CB 2.104 40.197 38.000 0.155 0.000 1.267 79 I HN 0.273 nan 8.210 nan 0.000 0.431 80 V N 5.101 124.905 119.914 -0.184 0.000 2.444 80 V HA 0.641 4.756 4.120 -0.007 0.000 0.294 80 V C -0.018 176.118 176.094 0.070 0.000 1.022 80 V CA -0.470 61.769 62.300 -0.101 0.000 0.850 80 V CB 1.725 33.361 31.823 -0.312 0.000 0.992 80 V HN 0.825 nan 8.190 nan 0.000 0.426 81 A N 8.127 131.078 122.820 0.218 0.000 2.399 81 A HA 0.802 5.118 4.320 -0.007 0.000 0.327 81 A C -2.535 175.268 177.584 0.365 0.000 1.367 81 A CA -1.584 50.631 52.037 0.296 0.000 0.842 81 A CB 0.720 19.916 19.000 0.327 0.000 1.142 81 A HN 0.563 nan 8.150 nan 0.000 0.495 82 P HA 0.131 nan 4.420 nan 0.000 0.274 82 P C -0.447 177.075 177.300 0.371 0.000 1.256 82 P CA -0.124 63.234 63.100 0.431 0.000 0.795 82 P CB 0.848 32.812 31.700 0.440 0.000 1.038 83 D N -0.577 120.026 120.400 0.339 0.000 2.393 83 D HA 0.061 4.697 4.640 -0.007 0.000 0.246 83 D C 1.066 177.477 176.300 0.184 0.000 1.275 83 D CA 0.318 54.450 54.000 0.220 0.000 0.979 83 D CB 0.479 41.364 40.800 0.142 0.000 1.101 83 D HN 0.319 nan 8.370 nan 0.000 0.505 84 T N -2.452 112.155 114.554 0.089 0.000 3.040 84 T HA 0.319 4.665 4.350 -0.007 0.000 0.250 84 T C 0.466 175.072 174.700 -0.158 0.000 1.058 84 T CA -0.293 61.802 62.100 -0.009 0.000 0.988 84 T CB 0.260 69.134 68.868 0.010 0.000 0.993 84 T HN 0.134 nan 8.240 nan 0.000 0.519 85 S N 1.159 116.783 115.700 -0.126 0.000 2.611 85 S HA 0.549 5.015 4.470 -0.007 0.000 0.268 85 S C -2.937 171.487 174.600 -0.293 0.000 1.156 85 S CA -1.220 56.849 58.200 -0.220 0.000 0.817 85 S CB 1.875 65.013 63.200 -0.103 0.000 1.122 85 S HN 0.076 nan 8.310 nan 0.000 0.466 86 P HA 0.303 nan 4.420 nan 0.000 0.270 86 P C -1.106 176.019 177.300 -0.290 0.000 1.223 86 P CA -0.187 62.656 63.100 -0.429 0.000 0.785 86 P CB 0.345 31.709 31.700 -0.561 0.000 0.923 87 R N 0.003 120.372 120.500 -0.219 0.000 2.707 87 R HA 0.666 5.002 4.340 -0.007 0.000 0.272 87 R C 0.093 176.307 176.300 -0.143 0.000 1.011 87 R CA -0.204 55.817 56.100 -0.132 0.000 0.893 87 R CB 1.959 32.211 30.300 -0.079 0.000 1.233 87 R HN 0.919 nan 8.270 nan 0.000 0.464 88 G N 1.292 110.031 108.800 -0.102 0.000 2.526 88 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.250 88 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.250 88 G C -0.883 173.948 174.900 -0.115 0.000 1.289 88 G CA -0.370 44.672 45.100 -0.096 0.000 0.947 88 G HN 0.634 nan 8.290 nan 0.000 0.517 89 E N 0.654 120.796 120.200 -0.097 0.000 2.480 89 E HA 0.423 4.769 4.350 -0.007 0.000 0.258 89 E C 1.481 178.003 176.600 -0.131 0.000 0.984 89 E CA 2.102 58.451 56.400 -0.084 0.000 0.930 89 E CB -0.089 29.578 29.700 -0.054 0.000 0.936 89 E HN 2.436 nan 8.360 nan 0.000 0.466 90 G N 2.666 111.409 108.800 -0.095 0.000 2.176 90 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.253 90 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.253 90 G C -0.046 174.774 174.900 -0.134 0.000 0.979 90 G CA 0.091 45.148 45.100 -0.071 0.000 0.641 90 G HN 0.554 nan 8.290 nan 0.000 0.530 91 V N 1.673 121.458 119.914 -0.214 0.000 2.407 91 V HA 0.728 4.844 4.120 -0.007 0.000 0.278 91 V C 1.079 177.209 176.094 0.061 0.000 1.037 91 V CA -0.321 61.890 62.300 -0.148 0.000 0.900 91 V CB 1.112 32.790 31.823 -0.242 0.000 0.983 91 V HN 1.039 nan 8.190 nan 0.000 0.459 92 A N 3.969 126.889 122.820 0.167 0.000 2.429 92 A HA 0.491 4.807 4.320 -0.007 0.000 0.242 92 A C -0.041 177.679 177.584 0.227 0.000 1.088 92 A CA 0.309 52.338 52.037 -0.013 0.000 0.784 92 A CB 0.314 19.011 19.000 -0.504 0.000 1.038 92 A HN 0.876 nan 8.150 nan 0.000 0.501 93 D N -1.604 118.875 120.400 0.133 0.000 2.671 93 D HA 0.500 5.136 4.640 -0.007 0.000 0.273 93 D C -1.917 174.565 176.300 0.304 0.000 1.264 93 D CA -0.293 53.901 54.000 0.324 0.000 0.788 93 D CB 1.748 42.667 40.800 0.197 0.000 1.324 93 D HN 0.556 nan 8.370 nan 0.000 0.424 94 D N -0.635 119.941 120.400 0.293 0.000 2.601 94 D HA 0.309 4.945 4.640 -0.007 0.000 0.230 94 D C 0.406 176.782 176.300 0.126 0.000 1.106 94 D CA -0.321 53.802 54.000 0.205 0.000 0.873 94 D CB 1.660 42.576 40.800 0.193 0.000 1.515 94 D HN 0.227 nan 8.370 nan 0.000 0.468 95 E N 1.051 121.307 120.200 0.093 0.000 2.268 95 E HA 0.052 4.398 4.350 -0.007 0.000 0.195 95 E C 0.774 177.425 176.600 0.085 0.000 0.995 95 E CA 0.272 56.721 56.400 0.081 0.000 0.836 95 E CB 0.107 29.848 29.700 0.068 0.000 0.763 95 E HN 0.444 nan 8.360 nan 0.000 0.491 96 G N 0.231 109.068 108.800 0.061 0.000 2.444 96 G HA2 0.088 4.044 3.960 -0.007 0.000 0.268 96 G HA3 0.088 4.044 3.960 -0.007 0.000 0.268 96 G C 0.342 175.256 174.900 0.024 0.000 1.203 96 G CA -0.361 44.764 45.100 0.043 0.000 0.835 96 G HN 0.256 nan 8.290 nan 0.000 0.543 97 Y N 0.030 120.344 120.300 0.024 0.000 2.403 97 Y HA -0.084 4.462 4.550 -0.006 0.000 0.291 97 Y C 1.644 177.511 175.900 -0.055 0.000 1.143 97 Y CA 1.226 59.325 58.100 -0.001 0.000 1.257 97 Y CB 0.016 38.477 38.460 0.002 0.000 0.984 97 Y HN 0.412 nan 8.280 nan 0.000 0.550 98 D N -0.112 119.765 120.400 -0.873 0.000 2.328 98 D HA 0.173 4.808 4.640 -0.007 0.000 0.221 98 D C -0.196 175.875 176.300 -0.382 0.000 1.072 98 D CA 0.182 53.697 54.000 -0.808 0.000 0.850 98 D CB 0.258 40.456 40.800 -1.002 0.000 0.922 98 D HN 0.370 nan 8.370 nan 0.000 0.516 99 L N -0.914 120.159 121.223 -0.250 0.000 2.506 99 L HA 0.572 4.907 4.340 -0.007 0.000 0.257 99 L C 0.677 177.518 176.870 -0.048 0.000 0.964 99 L CA 0.677 55.374 54.840 -0.238 0.000 0.836 99 L CB 1.672 43.542 42.059 -0.316 0.000 1.384 99 L HN 0.227 nan 8.230 nan 0.000 0.410 100 G N 2.495 111.269 108.800 -0.043 0.000 2.536 100 G HA2 -0.244 3.712 3.960 -0.007 0.000 0.280 100 G HA3 -0.244 3.712 3.960 -0.007 0.000 0.280 100 G C -0.324 174.826 174.900 0.415 0.000 1.152 100 G CA 0.238 45.502 45.100 0.273 0.000 0.970 100 G HN 0.794 nan 8.290 nan 0.000 0.549 101 Q N 1.371 121.388 119.800 0.362 0.000 2.364 101 Q HA 0.402 4.738 4.340 -0.007 0.000 0.267 101 Q C 1.341 177.422 176.000 0.134 0.000 0.999 101 Q CA 0.962 56.901 55.803 0.228 0.000 0.886 101 Q CB 0.661 29.495 28.738 0.161 0.000 1.243 101 Q HN 2.319 nan 8.270 nan 0.000 0.415 102 G N 1.350 110.198 108.800 0.080 0.000 2.168 102 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.263 102 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.263 102 G C 0.286 175.185 174.900 -0.001 0.000 0.977 102 G CA 0.221 45.346 45.100 0.042 0.000 0.659 102 G HN 0.856 nan 8.290 nan 0.000 0.533 103 A N -0.619 122.223 122.820 0.036 0.000 2.958 103 A HA 0.722 5.038 4.320 -0.007 0.000 0.214 103 A C 1.553 179.254 177.584 0.196 0.000 0.902 103 A CA 1.002 53.053 52.037 0.024 0.000 1.136 103 A CB -0.124 18.902 19.000 0.043 0.000 1.250 103 A HN 1.490 nan 8.150 nan 0.000 0.497 104 G N -1.145 107.671 108.800 0.026 0.000 2.509 104 G HA2 0.080 4.036 3.960 -0.007 0.000 0.218 104 G HA3 0.080 4.036 3.960 -0.007 0.000 0.218 104 G C 0.736 175.689 174.900 0.088 0.000 1.124 104 G CA 0.944 46.067 45.100 0.037 0.000 0.776 104 G HN 0.766 nan 8.290 nan 0.000 0.547 105 F N -2.339 117.515 119.950 -0.160 0.000 3.021 105 F HA -0.315 4.208 4.527 -0.007 0.000 0.294 105 F C 0.678 176.622 175.800 0.239 0.000 0.761 105 F CA 0.877 58.918 58.000 0.070 0.000 1.102 105 F CB -2.164 36.930 39.000 0.157 0.000 1.380 105 F HN 0.326 nan 8.300 nan 0.000 0.387 106 Y N -3.158 117.296 120.300 0.256 0.000 3.721 106 Y HA -0.203 4.343 4.550 -0.007 0.000 0.218 106 Y C 0.750 176.811 175.900 0.268 0.000 1.188 106 Y CA 0.185 58.413 58.100 0.212 0.000 1.607 106 Y CB -2.138 36.385 38.460 0.105 0.000 1.496 106 Y HN 0.227 nan 8.280 nan 0.000 0.626 107 V N -3.019 116.982 119.914 0.144 0.000 3.193 107 V HA 0.687 4.803 4.120 -0.007 0.000 0.320 107 V C 0.345 176.445 176.094 0.010 0.000 1.112 107 V CA -1.343 60.840 62.300 -0.197 0.000 1.026 107 V CB 2.136 33.522 31.823 -0.728 0.000 1.128 107 V HN 0.138 nan 8.190 nan 0.000 0.452 108 N N 2.089 120.808 118.700 0.033 0.000 2.527 108 N HA 0.607 5.343 4.740 -0.007 0.000 0.236 108 N C 0.006 175.539 175.510 0.037 0.000 0.999 108 N CA 0.125 53.237 53.050 0.103 0.000 0.935 108 N CB 1.230 39.823 38.487 0.177 0.000 1.132 108 N HN 1.131 nan 8.380 nan 0.000 0.511 109 A N 1.211 124.042 122.820 0.018 0.000 2.462 109 A HA 0.292 4.608 4.320 -0.007 0.000 0.243 109 A C 1.260 178.903 177.584 0.099 0.000 1.076 109 A CA 0.089 52.150 52.037 0.041 0.000 0.773 109 A CB 0.143 19.163 19.000 0.033 0.000 1.010 109 A HN 0.677 nan 8.150 nan 0.000 0.493 110 T N -1.147 113.479 114.554 0.118 0.000 2.959 110 T HA 0.159 4.505 4.350 -0.007 0.000 0.254 110 T C 0.348 175.124 174.700 0.127 0.000 1.003 110 T CA -0.101 62.066 62.100 0.111 0.000 0.950 110 T CB 0.135 69.066 68.868 0.104 0.000 1.090 110 T HN 0.570 nan 8.240 nan 0.000 0.503 111 Q N 1.758 121.665 119.800 0.179 0.000 2.243 111 Q HA 0.720 5.056 4.340 -0.007 0.000 0.252 111 Q C -0.210 175.920 176.000 0.216 0.000 0.909 111 Q CA -0.346 55.578 55.803 0.203 0.000 0.922 111 Q CB 1.462 30.353 28.738 0.255 0.000 1.215 111 Q HN 0.520 nan 8.270 nan 0.000 0.427 112 A N 4.390 127.278 122.820 0.113 0.000 2.425 112 A HA 0.312 4.628 4.320 -0.007 0.000 0.249 112 A C -1.187 176.356 177.584 -0.069 0.000 1.084 112 A CA -0.825 51.225 52.037 0.022 0.000 0.781 112 A CB -0.052 18.945 19.000 -0.004 0.000 1.019 112 A HN 0.569 nan 8.150 nan 0.000 0.490 113 P HA -0.027 nan 4.420 nan 0.000 0.240 113 P C 0.697 177.888 177.300 -0.182 0.000 1.190 113 P CA 0.601 63.529 63.100 -0.287 0.000 0.781 113 P CB -0.009 31.439 31.700 -0.420 0.000 0.931 114 W N 2.815 124.129 121.300 0.024 0.000 2.350 114 W HA -0.176 4.480 4.660 -0.007 0.000 0.289 114 W C 2.241 178.806 176.519 0.077 0.000 1.215 114 W CA 1.004 58.344 57.345 -0.009 0.000 1.236 114 W CB -1.503 27.863 29.460 -0.157 0.000 1.130 114 W HN 0.090 nan 8.180 nan 0.000 0.541 115 N N 1.873 120.711 118.700 0.230 0.000 2.272 115 N HA -0.187 4.548 4.740 -0.007 0.000 0.185 115 N C 1.398 176.933 175.510 0.041 0.000 1.014 115 N CA 1.488 54.617 53.050 0.132 0.000 0.870 115 N CB -0.906 37.636 38.487 0.092 0.000 0.975 115 N HN 0.290 nan 8.380 nan 0.000 0.433 116 R N -0.705 119.778 120.500 -0.028 0.000 2.127 116 R HA -0.041 4.294 4.340 -0.007 0.000 0.238 116 R C 1.054 177.007 176.300 -0.579 0.000 1.134 116 R CA 1.491 57.413 56.100 -0.297 0.000 0.975 116 R CB -0.234 29.857 30.300 -0.348 0.000 0.865 116 R HN 0.532 nan 8.270 nan 0.000 0.447 117 H N -3.224 115.914 119.070 0.114 0.000 3.794 117 H HA 0.106 4.658 4.556 -0.007 0.000 0.258 117 H C -0.228 175.039 175.328 -0.101 0.000 1.120 117 H CA -0.123 55.920 56.048 -0.008 0.000 1.166 117 H CB 0.483 30.200 29.762 -0.075 0.000 1.517 117 H HN 0.102 nan 8.280 nan 0.000 0.615 118 Y N 3.218 123.545 120.300 0.046 0.000 2.736 118 Y HA 0.171 4.717 4.550 -0.007 0.000 0.339 118 Y C 0.532 176.386 175.900 -0.077 0.000 1.301 118 Y CA -0.199 57.852 58.100 -0.082 0.000 1.676 118 Y CB 0.177 38.482 38.460 -0.257 0.000 1.725 118 Y HN 0.022 nan 8.280 nan 0.000 0.466 122 D N 0.694 121.296 120.400 0.336 0.000 2.144 122 D HA -0.174 4.462 4.640 -0.007 0.000 0.199 122 D C 1.641 178.009 176.300 0.113 0.000 0.984 122 D CA 1.966 56.085 54.000 0.198 0.000 0.834 122 D CB -0.453 40.479 40.800 0.220 0.000 0.955 122 D HN 0.494 nan 8.370 nan 0.000 0.465 123 Y N 1.377 121.702 120.300 0.043 0.000 2.114 123 Y HA -0.224 4.321 4.550 -0.007 0.000 0.284 123 Y C 2.194 178.078 175.900 -0.027 0.000 1.143 123 Y CA 1.223 59.341 58.100 0.029 0.000 1.135 123 Y CB -0.405 38.090 38.460 0.058 0.000 0.980 123 Y HN -0.184 nan 8.280 nan 0.000 0.499 124 V N -1.196 118.675 119.914 -0.072 0.000 2.453 124 V HA -0.224 3.892 4.120 -0.007 0.000 0.247 124 V C 2.236 178.123 176.094 -0.346 0.000 1.048 124 V CA 1.553 63.709 62.300 -0.240 0.000 1.049 124 V CB -0.508 31.267 31.823 -0.080 0.000 0.672 124 V HN 0.321 nan 8.190 nan 0.000 0.457 125 V N 0.489 120.205 119.914 -0.330 0.000 2.407 125 V HA -0.115 4.001 4.120 -0.007 0.000 0.245 125 V C 1.784 177.741 176.094 -0.228 0.000 1.041 125 V CA 2.261 64.374 62.300 -0.311 0.000 1.040 125 V CB -0.622 30.912 31.823 -0.481 0.000 0.671 125 V HN 0.610 nan 8.190 nan 0.000 0.455 126 N N -0.768 117.823 118.700 -0.182 0.000 2.684 126 N HA 0.005 4.740 4.740 -0.007 0.000 0.220 126 N C 1.848 177.268 175.510 -0.150 0.000 1.037 126 N CA 0.458 53.433 53.050 -0.125 0.000 0.975 126 N CB 0.071 38.534 38.487 -0.040 0.000 1.426 126 N HN 0.345 nan 8.380 nan 0.000 0.450 127 E N 0.724 120.839 120.200 -0.142 0.000 2.046 127 E HA -0.120 4.225 4.350 -0.007 0.000 0.190 127 E C 1.770 178.213 176.600 -0.262 0.000 0.982 127 E CA 0.698 57.027 56.400 -0.119 0.000 0.800 127 E CB 0.106 29.831 29.700 0.042 0.000 0.756 127 E HN 0.112 nan 8.360 nan 0.000 0.449 128 L N 1.466 122.380 121.223 -0.514 0.000 1.994 128 L HA -0.081 4.255 4.340 -0.007 0.000 0.208 128 L C -1.107 175.547 176.870 -0.361 0.000 1.071 128 L CA 1.953 56.434 54.840 -0.598 0.000 0.745 128 L CB -1.115 40.456 42.059 -0.814 0.000 0.892 128 L HN 0.102 nan 8.230 nan 0.000 0.431 129 P HA -0.147 nan 4.420 nan 0.000 0.217 129 P C 1.328 178.557 177.300 -0.119 0.000 1.150 129 P CA 1.287 64.270 63.100 -0.194 0.000 0.832 129 P CB -0.133 31.372 31.700 -0.324 0.000 0.787 130 E N -0.337 119.776 120.200 -0.146 0.000 2.058 130 E HA -0.171 4.175 4.350 -0.007 0.000 0.194 130 E C 2.029 178.571 176.600 -0.097 0.000 0.997 130 E CA 0.847 57.187 56.400 -0.101 0.000 0.801 130 E CB -1.100 28.548 29.700 -0.087 0.000 0.746 130 E HN 0.178 nan 8.360 nan 0.000 0.450 131 L N 1.087 122.227 121.223 -0.138 0.000 1.994 131 L HA -0.172 4.163 4.340 -0.007 0.000 0.208 131 L C 2.217 179.009 176.870 -0.129 0.000 1.071 131 L CA 1.414 56.159 54.840 -0.159 0.000 0.745 131 L CB -0.555 41.345 42.059 -0.265 0.000 0.892 131 L HN 0.047 nan 8.230 nan 0.000 0.431 132 I N -0.081 120.429 120.570 -0.099 0.000 2.163 132 I HA -0.300 3.865 4.170 -0.007 0.000 0.243 132 I C 2.519 178.705 176.117 0.115 0.000 1.085 132 I CA 1.592 62.949 61.300 0.096 0.000 1.347 132 I CB -1.330 36.706 38.000 0.060 0.000 1.044 132 I HN 0.453 nan 8.210 nan 0.000 0.408 133 E N 0.619 120.837 120.200 0.029 0.000 2.150 133 E HA -0.097 4.249 4.350 -0.007 0.000 0.193 133 E C 1.382 177.966 176.600 -0.026 0.000 0.985 133 E CA 0.744 57.153 56.400 0.015 0.000 0.814 133 E CB -0.003 29.694 29.700 -0.006 0.000 0.752 133 E HN 0.542 nan 8.360 nan 0.000 0.466 137 P HA 0.272 nan 4.420 nan 0.000 0.244 137 P C -0.896 176.445 177.300 0.067 0.000 1.769 137 P CA 0.104 63.254 63.100 0.083 0.000 1.102 137 P CB 0.084 31.825 31.700 0.067 0.000 1.937 138 V N -0.077 119.875 119.914 0.063 0.000 2.914 138 V HA 0.767 4.883 4.120 -0.007 0.000 0.314 138 V C 0.415 176.523 176.094 0.024 0.000 1.084 138 V CA -0.977 61.346 62.300 0.039 0.000 0.963 138 V CB 1.677 33.524 31.823 0.040 0.000 1.025 138 V HN 0.369 nan 8.190 nan 0.000 0.432 139 S N 1.175 116.884 115.700 0.016 0.000 2.632 139 S HA 0.312 4.778 4.470 -0.007 0.000 0.267 139 S C 0.527 175.131 174.600 0.007 0.000 1.193 139 S CA 0.369 58.574 58.200 0.009 0.000 1.003 139 S CB 0.878 64.083 63.200 0.009 0.000 1.073 139 S HN 1.125 nan 8.310 nan 0.000 0.553 140 D N -1.254 119.144 120.400 -0.003 0.000 2.340 140 D HA 0.133 4.769 4.640 -0.007 0.000 0.217 140 D C -0.229 176.059 176.300 -0.020 0.000 1.081 140 D CA -0.173 53.818 54.000 -0.017 0.000 0.842 140 D CB -0.130 40.653 40.800 -0.030 0.000 0.934 140 D HN 0.146 nan 8.370 nan 0.000 0.511 141 K N 1.492 121.892 120.400 0.000 0.000 2.276 141 K HA 0.366 4.681 4.320 -0.007 0.000 0.283 141 K C 0.688 177.308 176.600 0.034 0.000 1.044 141 K CA -0.228 56.066 56.287 0.012 0.000 0.944 141 K CB 1.607 34.123 32.500 0.026 0.000 1.012 141 K HN 0.403 nan 8.250 nan 0.000 0.472 142 R N 0.010 120.535 120.500 0.042 0.000 2.739 142 R HA 0.822 5.158 4.340 -0.007 0.000 0.271 142 R C -1.361 175.064 176.300 0.209 0.000 1.010 142 R CA -1.047 55.131 56.100 0.129 0.000 0.897 142 R CB 1.566 31.983 30.300 0.195 0.000 1.236 142 R HN 0.478 nan 8.270 nan 0.000 0.466 143 A N 1.783 124.771 122.820 0.280 0.000 2.530 143 A HA 0.848 5.164 4.320 -0.007 0.000 0.288 143 A C -1.430 176.295 177.584 0.235 0.000 1.172 143 A CA -1.000 51.202 52.037 0.275 0.000 0.733 143 A CB 1.952 21.000 19.000 0.080 0.000 1.320 143 A HN 0.748 nan 8.150 nan 0.000 0.419 144 I N -0.768 119.825 120.570 0.038 0.000 2.692 144 I HA 0.703 4.869 4.170 -0.007 0.000 0.293 144 I C -0.450 175.626 176.117 -0.068 0.000 1.200 144 I CA -0.329 60.924 61.300 -0.078 0.000 1.036 144 I CB 1.978 39.743 38.000 -0.392 0.000 1.258 144 I HN 1.117 nan 8.210 nan 0.000 0.421 145 A N 4.190 126.972 122.820 -0.063 0.000 2.593 145 A HA 1.028 5.344 4.320 -0.007 0.000 0.290 145 A C -0.823 176.503 177.584 -0.429 0.000 1.126 145 A CA -0.114 51.936 52.037 0.022 0.000 0.695 145 A CB 1.773 21.040 19.000 0.444 0.000 1.290 145 A HN 1.062 nan 8.150 nan 0.000 0.414 146 G N -1.144 107.296 108.800 -0.600 0.000 2.441 146 G HA2 0.542 4.498 3.960 -0.007 0.000 0.294 146 G HA3 0.542 4.498 3.960 -0.007 0.000 0.294 146 G C -1.926 172.605 174.900 -0.614 0.000 1.393 146 G CA -0.344 43.996 45.100 -1.266 0.000 0.796 146 G HN 1.619 nan 8.290 nan 0.000 0.494 147 H N -0.034 118.702 119.070 -0.557 0.000 2.529 147 H HA 0.754 5.305 4.556 -0.007 0.000 0.348 147 H C 0.373 175.696 175.328 -0.009 0.000 1.079 147 H CA 0.775 56.794 56.048 -0.048 0.000 1.198 147 H CB 1.550 31.380 29.762 0.113 0.000 1.521 147 H HN 1.230 nan 8.280 nan 0.000 0.514 151 G N 0.705 109.389 108.800 -0.193 0.000 2.402 151 G HA2 -0.083 3.873 3.960 -0.007 0.000 0.216 151 G HA3 -0.083 3.873 3.960 -0.007 0.000 0.216 151 G C 1.392 176.261 174.900 -0.052 0.000 1.162 151 G CA 1.858 46.892 45.100 -0.109 0.000 0.777 151 G HN 0.647 nan 8.290 nan 0.000 0.539 152 H N 0.875 119.925 119.070 -0.033 0.000 2.289 152 H HA -0.057 4.495 4.556 -0.007 0.000 0.296 152 H C 2.592 177.934 175.328 0.025 0.000 1.091 152 H CA 2.440 58.522 56.048 0.056 0.000 1.274 152 H CB -0.803 29.047 29.762 0.146 0.000 1.364 152 H HN 0.201 nan 8.280 nan 0.000 0.490 153 G N 0.139 108.667 108.800 -0.454 0.000 2.459 153 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.217 153 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.217 153 G C 1.990 176.591 174.900 -0.497 0.000 1.183 153 G CA 1.665 46.382 45.100 -0.638 0.000 0.776 153 G HN 0.722 nan 8.290 nan 0.000 0.552 154 A N 0.515 123.063 122.820 -0.455 0.000 1.858 154 A HA 0.053 4.368 4.320 -0.007 0.000 0.216 154 A C 2.509 179.938 177.584 -0.258 0.000 1.190 154 A CA 1.538 53.357 52.037 -0.363 0.000 0.617 154 A CB -0.558 18.271 19.000 -0.285 0.000 0.827 154 A HN 0.355 nan 8.150 nan 0.000 0.443 155 L N -0.153 120.969 121.223 -0.169 0.000 2.017 155 L HA -0.200 4.136 4.340 -0.007 0.000 0.208 155 L C 3.071 179.890 176.870 -0.085 0.000 1.073 155 L CA 2.001 56.782 54.840 -0.098 0.000 0.745 155 L CB -1.031 40.997 42.059 -0.051 0.000 0.894 155 L HN 0.674 nan 8.230 nan 0.000 0.432 156 T N -1.969 112.532 114.554 -0.090 0.000 2.777 156 T HA -0.137 4.209 4.350 -0.007 0.000 0.266 156 T C 1.821 176.537 174.700 0.026 0.000 1.040 156 T CA 1.067 63.165 62.100 -0.004 0.000 1.141 156 T CB -0.563 68.326 68.868 0.036 0.000 0.868 156 T HN 0.186 nan 8.240 nan 0.000 0.444 157 I N 1.943 122.478 120.570 -0.059 0.000 2.226 157 I HA -0.112 4.054 4.170 -0.007 0.000 0.245 157 I C 3.208 179.240 176.117 -0.142 0.000 1.100 157 I CA 1.212 62.448 61.300 -0.107 0.000 1.374 157 I CB -0.589 37.211 38.000 -0.334 0.000 1.057 157 I HN 0.342 nan 8.210 nan 0.000 0.413 158 A N 0.836 123.514 122.820 -0.236 0.000 1.877 158 A HA -0.157 4.159 4.320 -0.007 0.000 0.216 158 A C 2.280 179.906 177.584 0.069 0.000 1.186 158 A CA 1.379 53.345 52.037 -0.119 0.000 0.620 158 A CB -0.861 18.073 19.000 -0.110 0.000 0.822 158 A HN 0.376 nan 8.150 nan 0.000 0.443 159 L N -1.259 119.997 121.223 0.055 0.000 2.131 159 L HA -0.143 4.193 4.340 -0.007 0.000 0.210 159 L C 2.711 179.642 176.870 0.101 0.000 1.092 159 L CA 1.257 56.155 54.840 0.098 0.000 0.759 159 L CB -0.297 41.789 42.059 0.044 0.000 0.903 159 L HN 0.338 nan 8.230 nan 0.000 0.435 160 R N -0.491 120.068 120.500 0.098 0.000 2.246 160 R HA 0.083 4.419 4.340 -0.007 0.000 0.199 160 R C 0.204 176.584 176.300 0.134 0.000 0.984 160 R CA 0.286 56.452 56.100 0.110 0.000 1.015 160 R CB 0.173 30.555 30.300 0.136 0.000 0.930 160 R HN 0.339 nan 8.270 nan 0.000 0.475 161 N N 0.943 119.738 118.700 0.159 0.000 2.696 161 N HA 0.113 4.849 4.740 -0.007 0.000 0.308 161 N C -2.251 173.377 175.510 0.198 0.000 1.915 161 N CA -0.943 52.213 53.050 0.176 0.000 0.906 161 N CB 1.447 40.076 38.487 0.237 0.000 1.284 161 N HN 0.038 nan 8.380 nan 0.000 0.488 162 P HA -0.112 nan 4.420 nan 0.000 0.218 162 P C 0.914 178.267 177.300 0.088 0.000 1.149 162 P CA 1.222 64.402 63.100 0.133 0.000 0.817 162 P CB 0.561 32.321 31.700 0.099 0.000 0.785 163 E N -0.423 119.803 120.200 0.044 0.000 2.347 163 E HA -0.054 4.291 4.350 -0.007 0.000 0.196 163 E C 1.982 178.549 176.600 -0.056 0.000 1.008 163 E CA 0.496 56.895 56.400 -0.002 0.000 0.852 163 E CB -0.081 29.611 29.700 -0.014 0.000 0.783 163 E HN 0.304 nan 8.360 nan 0.000 0.505 164 R N -0.225 120.218 120.500 -0.094 0.000 2.254 164 R HA 0.089 4.425 4.340 -0.007 0.000 0.195 164 R C 0.079 175.993 176.300 -0.643 0.000 0.957 164 R CA 0.294 56.177 56.100 -0.362 0.000 1.024 164 R CB 0.310 30.335 30.300 -0.458 0.000 0.952 164 R HN 0.132 nan 8.270 nan 0.000 0.484 165 Y N 0.224 120.524 120.300 0.001 0.000 2.391 165 Y HA 0.218 4.764 4.550 -0.007 0.000 0.341 165 Y C 1.121 177.038 175.900 0.028 0.000 0.965 165 Y CA -0.850 57.262 58.100 0.021 0.000 1.067 165 Y CB 1.719 40.191 38.460 0.020 0.000 1.199 165 Y HN -0.266 nan 8.280 nan 0.000 0.450 166 Q N 1.234 121.132 119.800 0.162 0.000 2.230 166 Q HA 0.034 4.369 4.340 -0.007 0.000 0.202 166 Q C -0.062 175.951 176.000 0.021 0.000 0.963 166 Q CA 0.786 56.653 55.803 0.107 0.000 0.866 166 Q CB 0.095 28.922 28.738 0.148 0.000 0.931 166 Q HN 0.720 nan 8.270 nan 0.000 0.452 167 S N -1.983 113.799 115.700 0.136 0.000 2.595 167 S HA 0.596 5.062 4.470 -0.007 0.000 0.270 167 S C -1.202 173.617 174.600 0.365 0.000 1.145 167 S CA -0.931 57.337 58.200 0.114 0.000 0.825 167 S CB 1.929 65.143 63.200 0.023 0.000 1.107 167 S HN -0.021 nan 8.310 nan 0.000 0.461 168 V N 1.069 121.238 119.914 0.425 0.000 2.888 168 V HA 0.947 5.063 4.120 -0.007 0.000 0.309 168 V C -0.914 175.410 176.094 0.383 0.000 1.114 168 V CA 0.484 63.007 62.300 0.373 0.000 0.940 168 V CB 1.889 33.790 31.823 0.131 0.000 1.021 168 V HN 1.850 nan 8.190 nan 0.000 0.426 169 S N 4.542 120.458 115.700 0.362 0.000 2.638 169 S HA 1.021 5.487 4.470 -0.007 0.000 0.274 169 S C -0.721 173.995 174.600 0.193 0.000 1.157 169 S CA -0.157 58.142 58.200 0.165 0.000 0.826 169 S CB 1.951 65.207 63.200 0.093 0.000 1.139 169 S HN 2.352 nan 8.310 nan 0.000 0.474 170 A N 0.535 123.437 122.820 0.137 0.000 2.606 170 A HA 0.798 5.114 4.320 -0.007 0.000 0.293 170 A C -1.981 175.637 177.584 0.058 0.000 1.082 170 A CA -0.716 51.404 52.037 0.138 0.000 0.685 170 A CB 0.926 19.960 19.000 0.058 0.000 1.284 170 A HN 0.751 nan 8.150 nan 0.000 0.408 171 F N 1.407 121.468 119.950 0.184 0.000 2.449 171 F HA 0.454 4.976 4.527 -0.008 0.000 0.342 171 F C 1.066 177.053 175.800 0.312 0.000 1.127 171 F CA 0.384 58.525 58.000 0.234 0.000 0.975 171 F CB 2.044 41.130 39.000 0.144 0.000 1.146 171 F HN 0.750 nan 8.300 nan 0.000 0.444 172 S N 1.970 117.975 115.700 0.509 0.000 3.614 172 S HA -0.140 4.326 4.470 -0.007 0.000 0.360 172 S C -2.545 172.213 174.600 0.263 0.000 1.023 172 S CA -0.270 58.178 58.200 0.412 0.000 1.114 172 S CB -2.119 61.382 63.200 0.501 0.000 0.907 172 S HN 0.403 nan 8.310 nan 0.000 0.470 173 P HA 0.223 nan 4.420 nan 0.000 0.269 173 P C 0.293 177.697 177.300 0.173 0.000 1.209 173 P CA -0.222 62.966 63.100 0.147 0.000 0.776 173 P CB 0.426 32.191 31.700 0.108 0.000 0.876 174 I N 3.109 123.794 120.570 0.191 0.000 2.460 174 I HA -0.010 4.156 4.170 -0.007 0.000 0.297 174 I C 1.360 177.587 176.117 0.183 0.000 1.139 174 I CA 0.282 61.699 61.300 0.194 0.000 1.340 174 I CB -0.947 37.177 38.000 0.207 0.000 1.444 174 I HN 0.309 nan 8.210 nan 0.000 0.557 175 N N 3.845 122.628 118.700 0.138 0.000 2.300 175 N HA -0.085 4.651 4.740 -0.007 0.000 0.179 175 N C 0.843 176.434 175.510 0.136 0.000 1.016 175 N CA 0.657 53.782 53.050 0.124 0.000 0.876 175 N CB 0.101 38.635 38.487 0.078 0.000 0.979 175 N HN 0.568 nan 8.380 nan 0.000 0.432 176 N N 0.050 118.820 118.700 0.117 0.000 2.723 176 N HA 0.162 4.898 4.740 -0.007 0.000 0.290 176 N C -2.279 173.294 175.510 0.105 0.000 1.882 176 N CA -1.497 51.624 53.050 0.119 0.000 0.851 176 N CB 0.914 39.450 38.487 0.082 0.000 1.234 176 N HN -0.030 nan 8.380 nan 0.000 0.491 177 P HA -0.119 nan 4.420 nan 0.000 0.220 177 P C 1.677 178.935 177.300 -0.069 0.000 1.148 177 P CA 0.898 63.949 63.100 -0.082 0.000 0.803 177 P CB 0.058 31.605 31.700 -0.254 0.000 0.782 178 V N -1.774 118.296 119.914 0.260 0.000 2.688 178 V HA -0.124 3.992 4.120 -0.007 0.000 0.256 178 V C 1.193 177.447 176.094 0.266 0.000 1.084 178 V CA 1.902 64.473 62.300 0.451 0.000 1.103 178 V CB -1.998 30.173 31.823 0.580 0.000 0.688 178 V HN 0.038 nan 8.190 nan 0.000 0.480 179 N N 0.187 118.966 118.700 0.132 0.000 2.275 179 N HA 0.350 5.086 4.740 -0.007 0.000 0.236 179 N C -0.048 175.467 175.510 0.008 0.000 1.154 179 N CA 0.316 53.410 53.050 0.074 0.000 0.866 179 N CB 0.730 39.254 38.487 0.062 0.000 1.093 179 N HN 0.819 nan 8.380 nan 0.000 0.515 180 C N -2.992 116.286 119.300 -0.037 0.000 2.889 180 C HA 0.572 5.028 4.460 -0.007 0.000 0.307 180 C C -1.855 173.051 174.990 -0.139 0.000 1.251 180 C CA -1.991 56.969 59.018 -0.097 0.000 1.593 180 C CB 2.158 29.829 27.740 -0.114 0.000 2.104 180 C HN -0.027 nan 8.230 nan 0.000 0.476 181 P HA -0.054 nan 4.420 nan 0.000 0.216 181 P C 1.300 178.527 177.300 -0.122 0.000 1.150 181 P CA 1.636 64.649 63.100 -0.146 0.000 0.837 181 P CB -0.031 31.578 31.700 -0.151 0.000 0.786 182 W N 0.134 121.290 121.300 -0.240 0.000 2.355 182 W HA 0.012 4.668 4.660 -0.007 0.000 0.309 182 W C 2.596 178.697 176.519 -0.696 0.000 1.206 182 W CA 1.679 58.843 57.345 -0.302 0.000 1.284 182 W CB -1.997 27.424 29.460 -0.064 0.000 1.145 182 W HN -0.009 nan 8.180 nan 0.000 0.502 183 G N -0.175 108.329 108.800 -0.494 0.000 2.404 183 G HA2 -0.258 3.698 3.960 -0.007 0.000 0.215 183 G HA3 -0.258 3.698 3.960 -0.007 0.000 0.215 183 G C 1.437 175.554 174.900 -1.305 0.000 1.174 183 G CA 0.980 45.346 45.100 -1.222 0.000 0.780 183 G HN 0.295 nan 8.290 nan 0.000 0.537 184 Q N -0.067 119.323 119.800 -0.683 0.000 2.061 184 Q HA -0.097 4.239 4.340 -0.007 0.000 0.204 184 Q C 2.496 178.188 176.000 -0.512 0.000 0.984 184 Q CA 1.587 57.102 55.803 -0.480 0.000 0.846 184 Q CB -0.169 28.521 28.738 -0.080 0.000 0.902 184 Q HN 0.473 nan 8.270 nan 0.000 0.421 185 K N 0.215 120.329 120.400 -0.478 0.000 2.026 185 K HA -0.171 4.144 4.320 -0.007 0.000 0.208 185 K C 2.051 178.229 176.600 -0.704 0.000 1.048 185 K CA 1.252 57.267 56.287 -0.454 0.000 0.929 185 K CB -0.153 32.133 32.500 -0.357 0.000 0.713 185 K HN 0.195 nan 8.250 nan 0.000 0.439 186 A N 0.740 122.943 122.820 -1.028 0.000 1.873 186 A HA -0.116 4.200 4.320 -0.007 0.000 0.215 186 A C 1.930 178.842 177.584 -1.120 0.000 1.186 186 A CA 1.197 52.400 52.037 -1.390 0.000 0.616 186 A CB -0.694 17.165 19.000 -1.901 0.000 0.823 186 A HN 0.305 nan 8.150 nan 0.000 0.442 187 F N 0.976 120.229 119.950 -1.162 0.000 2.134 187 F HA -0.107 4.416 4.527 -0.006 0.000 0.299 187 F C 2.775 178.120 175.800 -0.757 0.000 1.097 187 F CA 1.383 58.667 58.000 -1.193 0.000 1.264 187 F CB -1.652 36.046 39.000 -2.169 0.000 1.001 187 F HN 0.158 nan 8.300 nan 0.000 0.479 188 T N 0.302 114.636 114.554 -0.367 0.000 2.684 188 T HA -0.169 4.177 4.350 -0.007 0.000 0.267 188 T C 2.298 176.956 174.700 -0.071 0.000 1.036 188 T CA 1.570 63.696 62.100 0.043 0.000 1.148 188 T CB -0.672 68.240 68.868 0.072 0.000 0.863 188 T HN 0.256 nan 8.240 nan 0.000 0.436 189 A N 0.665 123.293 122.820 -0.321 0.000 1.855 189 A HA -0.056 4.260 4.320 -0.007 0.000 0.215 189 A C 2.094 179.543 177.584 -0.225 0.000 1.191 189 A CA 1.370 53.210 52.037 -0.328 0.000 0.613 189 A CB -0.901 17.680 19.000 -0.698 0.000 0.829 189 A HN 0.522 nan 8.150 nan 0.000 0.442 190 Y N -0.522 119.525 120.300 -0.420 0.000 2.286 190 Y HA 0.144 4.690 4.550 -0.007 0.000 0.293 190 Y C 1.897 177.745 175.900 -0.087 0.000 1.124 190 Y CA 0.580 58.492 58.100 -0.313 0.000 1.178 190 Y CB -0.424 37.811 38.460 -0.374 0.000 1.010 190 Y HN 0.166 nan 8.280 nan 0.000 0.536 191 L N -1.864 119.408 121.223 0.083 0.000 2.701 191 L HA 0.447 4.782 4.340 -0.007 0.000 0.238 191 L C 1.050 178.060 176.870 0.233 0.000 1.106 191 L CA 0.332 55.254 54.840 0.137 0.000 0.898 191 L CB 0.039 42.145 42.059 0.079 0.000 1.188 191 L HN 0.250 nan 8.230 nan 0.000 0.508 192 G N 1.041 109.983 108.800 0.237 0.000 2.698 192 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.225 192 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.225 192 G C 0.049 175.152 174.900 0.339 0.000 1.345 192 G CA -0.142 45.098 45.100 0.233 0.000 0.871 192 G HN 0.122 nan 8.290 nan 0.000 0.540 193 K N -0.234 120.273 120.400 0.178 0.000 2.426 193 K HA 0.097 4.413 4.320 -0.007 0.000 0.193 193 K C 0.494 177.032 176.600 -0.103 0.000 1.028 193 K CA 0.470 56.814 56.287 0.095 0.000 1.047 193 K CB 0.216 32.743 32.500 0.045 0.000 0.821 193 K HN 0.426 nan 8.250 nan 0.000 0.513 194 D N 1.361 121.707 120.400 -0.089 0.000 2.422 194 D HA -0.027 4.609 4.640 -0.007 0.000 0.227 194 D C 0.924 176.952 176.300 -0.453 0.000 1.190 194 D CA 0.036 53.914 54.000 -0.204 0.000 0.905 194 D CB 1.075 41.825 40.800 -0.083 0.000 1.034 194 D HN 0.145 nan 8.370 nan 0.000 0.507 195 T N 0.269 114.357 114.554 -0.776 0.000 3.051 195 T HA -0.139 4.206 4.350 -0.007 0.000 0.269 195 T C 1.185 175.610 174.700 -0.459 0.000 1.127 195 T CA 0.446 61.836 62.100 -1.183 0.000 1.107 195 T CB 0.046 68.279 68.868 -1.059 0.000 0.898 195 T HN 0.145 nan 8.240 nan 0.000 0.517 196 D N 2.337 122.579 120.400 -0.263 0.000 2.182 196 D HA -0.097 4.539 4.640 -0.007 0.000 0.201 196 D C 2.439 178.713 176.300 -0.042 0.000 0.986 196 D CA 1.955 55.886 54.000 -0.115 0.000 0.847 196 D CB -0.563 40.186 40.800 -0.086 0.000 0.942 196 D HN 0.744 nan 8.370 nan 0.000 0.467 197 T N -2.962 111.586 114.554 -0.009 0.000 3.085 197 T HA -0.097 4.249 4.350 -0.007 0.000 0.263 197 T C 1.513 176.375 174.700 0.270 0.000 1.127 197 T CA 0.219 62.391 62.100 0.120 0.000 1.103 197 T CB -0.313 68.656 68.868 0.168 0.000 0.921 197 T HN 0.085 nan 8.240 nan 0.000 0.510 198 W N 1.901 123.166 121.300 -0.059 0.000 2.737 198 W HA 0.427 5.083 4.660 -0.007 0.000 0.262 198 W C 2.369 178.839 176.519 -0.081 0.000 1.282 198 W CA -1.208 56.049 57.345 -0.146 0.000 1.386 198 W CB -0.649 28.778 29.460 -0.056 0.000 1.099 198 W HN 0.267 nan 8.180 nan 0.000 0.621 199 R N 1.013 121.609 120.500 0.160 0.000 2.103 199 R HA -0.208 4.128 4.340 -0.007 0.000 0.242 199 R C 1.769 178.070 176.300 0.001 0.000 1.142 199 R CA 2.060 58.211 56.100 0.085 0.000 0.960 199 R CB -0.709 29.605 30.300 0.024 0.000 0.858 199 R HN 0.402 nan 8.270 nan 0.000 0.439 200 E N -0.524 119.577 120.200 -0.165 0.000 2.516 200 E HA -0.148 4.198 4.350 -0.007 0.000 0.199 200 E C 0.125 176.465 176.600 -0.433 0.000 1.069 200 E CA 0.759 56.949 56.400 -0.349 0.000 0.876 200 E CB 0.134 29.510 29.700 -0.541 0.000 0.843 200 E HN 0.454 nan 8.360 nan 0.000 0.530 201 Y N 0.555 120.852 120.300 -0.006 0.000 2.660 201 Y HA 0.277 4.822 4.550 -0.007 0.000 0.254 201 Y C -0.124 176.002 175.900 0.375 0.000 1.176 201 Y CA -0.846 57.316 58.100 0.103 0.000 1.195 201 Y CB 0.742 39.084 38.460 -0.196 0.000 1.190 201 Y HN 0.015 nan 8.280 nan 0.000 0.535 202 D N 0.454 121.073 120.400 0.364 0.000 2.440 202 D HA 0.395 5.030 4.640 -0.007 0.000 0.239 202 D C 0.931 177.370 176.300 0.232 0.000 1.084 202 D CA 0.093 54.312 54.000 0.366 0.000 0.843 202 D CB 2.019 43.010 40.800 0.319 0.000 1.097 202 D HN 0.223 nan 8.370 nan 0.000 0.531 203 A N 3.123 126.089 122.820 0.244 0.000 1.908 203 A HA -0.168 4.148 4.320 -0.007 0.000 0.218 203 A C 2.165 179.778 177.584 0.048 0.000 1.181 203 A CA 1.606 53.714 52.037 0.118 0.000 0.627 203 A CB -0.224 18.841 19.000 0.109 0.000 0.818 203 A HN 0.561 nan 8.150 nan 0.000 0.445 204 S N -0.419 115.323 115.700 0.071 0.000 2.368 204 S HA -0.059 4.407 4.470 -0.007 0.000 0.224 204 S C 1.836 176.456 174.600 0.034 0.000 1.029 204 S CA 1.389 59.609 58.200 0.034 0.000 0.988 204 S CB -0.417 62.813 63.200 0.051 0.000 0.838 204 S HN 0.508 nan 8.310 nan 0.000 0.462 205 L N 0.900 122.163 121.223 0.067 0.000 2.027 205 L HA -0.003 4.333 4.340 -0.007 0.000 0.206 205 L C 1.126 178.019 176.870 0.039 0.000 1.074 205 L CA 0.573 55.448 54.840 0.058 0.000 0.745 205 L CB -0.591 41.518 42.059 0.082 0.000 0.898 205 L HN 0.219 nan 8.230 nan 0.000 0.433 209 A N 1.052 123.913 122.820 0.069 0.000 2.348 209 A HA 0.594 4.910 4.320 -0.007 0.000 0.224 209 A C 0.665 178.300 177.584 0.085 0.000 1.227 209 A CA 0.414 52.489 52.037 0.065 0.000 0.885 209 A CB 0.288 19.312 19.000 0.039 0.000 0.933 209 A HN 0.339 nan 8.150 nan 0.000 0.506 210 A N 0.653 123.556 122.820 0.138 0.000 2.566 210 A HA 0.230 4.546 4.320 -0.007 0.000 0.245 210 A C 0.917 178.568 177.584 0.111 0.000 1.056 210 A CA 0.385 52.528 52.037 0.177 0.000 0.757 210 A CB 0.008 19.214 19.000 0.344 0.000 0.979 210 A HN 0.472 nan 8.150 nan 0.000 0.508 211 K N 0.476 120.897 120.400 0.035 0.000 2.356 211 K HA 0.052 4.368 4.320 -0.007 0.000 0.195 211 K C 0.686 177.196 176.600 -0.150 0.000 1.037 211 K CA 0.675 56.930 56.287 -0.052 0.000 1.014 211 K CB 0.311 32.792 32.500 -0.032 0.000 0.815 211 K HN 0.839 nan 8.250 nan 0.000 0.507 212 Q N -0.004 119.734 119.800 -0.103 0.000 2.315 212 Q HA 0.215 4.550 4.340 -0.007 0.000 0.273 212 Q C -1.675 174.312 176.000 -0.022 0.000 1.053 212 Q CA -0.865 54.840 55.803 -0.163 0.000 0.817 212 Q CB 1.215 29.918 28.738 -0.058 0.000 1.326 212 Q HN -0.076 nan 8.270 nan 0.000 0.423 213 Y N 1.192 121.449 120.300 -0.072 0.000 2.308 213 Y HA 0.453 5.000 4.550 -0.006 0.000 0.329 213 Y C -0.169 175.657 175.900 -0.123 0.000 1.111 213 Y CA -0.923 57.039 58.100 -0.230 0.000 1.179 213 Y CB 1.590 39.788 38.460 -0.438 0.000 1.201 213 Y HN 0.334 nan 8.280 nan 0.000 0.483 214 V N 6.063 126.067 119.914 0.151 0.000 2.384 214 V HA 0.353 4.469 4.120 -0.007 0.000 0.287 214 V C -2.211 173.908 176.094 0.041 0.000 1.020 214 V CA -2.449 59.909 62.300 0.097 0.000 0.850 214 V CB 1.483 33.414 31.823 0.181 0.000 0.987 214 V HN 0.585 nan 8.190 nan 0.000 0.436 215 P HA 0.240 nan 4.420 nan 0.000 0.264 215 P C -0.611 176.803 177.300 0.191 0.000 1.183 215 P CA 0.335 63.357 63.100 -0.130 0.000 0.763 215 P CB 0.670 31.989 31.700 -0.635 0.000 0.807 216 A N 3.300 126.285 122.820 0.276 0.000 2.435 216 A HA 0.747 5.063 4.320 -0.007 0.000 0.304 216 A C -1.511 175.980 177.584 -0.156 0.000 1.064 216 A CA -0.656 51.481 52.037 0.167 0.000 0.727 216 A CB 1.245 20.352 19.000 0.179 0.000 1.284 216 A HN 0.510 nan 8.150 nan 0.000 0.415 217 L N 2.074 122.991 121.223 -0.511 0.000 2.436 217 L HA 0.804 5.140 4.340 -0.007 0.000 0.268 217 L C -1.594 174.993 176.870 -0.472 0.000 0.974 217 L CA -0.348 54.041 54.840 -0.752 0.000 0.826 217 L CB 2.166 43.221 42.059 -1.673 0.000 1.291 217 L HN 0.494 nan 8.230 nan 0.000 0.406 218 V N 3.861 123.588 119.914 -0.311 0.000 2.638 218 V HA 0.570 4.685 4.120 -0.007 0.000 0.306 218 V C -1.198 174.814 176.094 -0.135 0.000 1.052 218 V CA -0.637 61.562 62.300 -0.168 0.000 0.885 218 V CB 1.990 33.766 31.823 -0.080 0.000 0.999 218 V HN 0.720 nan 8.190 nan 0.000 0.424 219 D N 3.297 123.635 120.400 -0.103 0.000 2.278 219 D HA 0.576 5.212 4.640 -0.007 0.000 0.245 219 D C -0.663 175.848 176.300 0.352 0.000 1.052 219 D CA -0.311 53.728 54.000 0.065 0.000 0.834 219 D CB 2.514 43.228 40.800 -0.143 0.000 1.194 219 D HN 0.513 nan 8.370 nan 0.000 0.481 220 Q N 0.596 120.613 119.800 0.363 0.000 2.304 220 Q HA 0.539 4.875 4.340 -0.007 0.000 0.270 220 Q C -0.710 175.311 176.000 0.034 0.000 1.035 220 Q CA -0.822 55.129 55.803 0.247 0.000 0.781 220 Q CB 1.838 30.639 28.738 0.105 0.000 1.261 220 Q HN 0.467 nan 8.270 nan 0.000 0.444 221 G N 2.748 111.302 108.800 -0.410 0.000 2.364 221 G HA2 0.181 4.136 3.960 -0.007 0.000 0.267 221 G HA3 0.181 4.136 3.960 -0.007 0.000 0.267 221 G C -0.019 174.816 174.900 -0.108 0.000 1.233 221 G CA -0.328 44.485 45.100 -0.478 0.000 0.885 221 G HN 0.874 nan 8.290 nan 0.000 0.490 222 E N 1.741 121.932 120.200 -0.015 0.000 2.347 222 E HA -0.046 4.300 4.350 -0.007 0.000 0.196 222 E C 2.138 178.733 176.600 -0.007 0.000 1.008 222 E CA 0.789 57.189 56.400 0.000 0.000 0.852 222 E CB 0.239 29.950 29.700 0.018 0.000 0.783 222 E HN 0.531 nan 8.360 nan 0.000 0.505 223 A N 1.242 124.055 122.820 -0.010 0.000 2.415 223 A HA 0.001 4.316 4.320 -0.007 0.000 0.248 223 A C 0.247 177.821 177.584 -0.017 0.000 1.299 223 A CA -0.304 51.721 52.037 -0.020 0.000 0.899 223 A CB 0.176 19.162 19.000 -0.023 0.000 0.997 223 A HN -0.009 nan 8.150 nan 0.000 0.506 224 D N 0.507 120.908 120.400 0.002 0.000 2.339 224 D HA 0.034 4.670 4.640 -0.007 0.000 0.256 224 D C 0.373 176.640 176.300 -0.055 0.000 1.214 224 D CA -0.128 53.907 54.000 0.058 0.000 0.877 224 D CB 0.439 41.336 40.800 0.162 0.000 1.111 224 D HN 0.119 nan 8.370 nan 0.000 0.478 225 N N 3.063 121.633 118.700 -0.217 0.000 2.443 225 N HA -0.145 4.591 4.740 -0.007 0.000 0.184 225 N C 0.794 176.007 175.510 -0.495 0.000 1.037 225 N CA 0.656 53.457 53.050 -0.416 0.000 0.896 225 N CB -0.055 38.073 38.487 -0.598 0.000 0.959 225 N HN 0.470 nan 8.380 nan 0.000 0.442 226 F N -0.103 119.777 119.950 -0.117 0.000 2.727 226 F HA 0.274 4.799 4.527 -0.004 0.000 0.302 226 F C 1.918 177.630 175.800 -0.147 0.000 1.097 226 F CA -0.434 57.439 58.000 -0.212 0.000 1.330 226 F CB -0.432 38.371 39.000 -0.328 0.000 1.084 226 F HN -0.066 nan 8.300 nan 0.000 0.578 227 L N 0.493 121.747 121.223 0.052 0.000 1.971 227 L HA -0.273 4.063 4.340 -0.007 0.000 0.215 227 L C 2.611 179.488 176.870 0.012 0.000 1.072 227 L CA 1.917 56.791 54.840 0.055 0.000 0.758 227 L CB -0.499 41.583 42.059 0.037 0.000 0.889 227 L HN 0.175 nan 8.230 nan 0.000 0.433 228 A N -0.786 122.021 122.820 -0.021 0.000 1.877 228 A HA -0.294 4.022 4.320 -0.007 0.000 0.216 228 A C 2.235 179.789 177.584 -0.049 0.000 1.186 228 A CA 2.004 54.021 52.037 -0.032 0.000 0.620 228 A CB -0.715 18.261 19.000 -0.041 0.000 0.822 228 A HN 0.650 nan 8.150 nan 0.000 0.443 229 E N -1.512 118.640 120.200 -0.080 0.000 2.112 229 E HA -0.143 4.203 4.350 -0.007 0.000 0.190 229 E C 1.802 178.301 176.600 -0.168 0.000 0.979 229 E CA 1.084 57.411 56.400 -0.122 0.000 0.814 229 E CB 0.043 29.651 29.700 -0.152 0.000 0.762 229 E HN 0.593 nan 8.360 nan 0.000 0.460 230 Q N -0.931 118.756 119.800 -0.188 0.000 2.369 230 Q HA 0.156 4.492 4.340 -0.007 0.000 0.254 230 Q C 2.070 178.040 176.000 -0.050 0.000 0.858 230 Q CA 0.154 55.802 55.803 -0.259 0.000 0.961 230 Q CB 0.818 29.136 28.738 -0.700 0.000 1.119 230 Q HN 0.311 nan 8.270 nan 0.000 0.538 231 L N 0.213 121.444 121.223 0.013 0.000 2.347 231 L HA 0.190 4.526 4.340 -0.007 0.000 0.196 231 L C 0.115 177.026 176.870 0.069 0.000 1.072 231 L CA 0.079 54.975 54.840 0.092 0.000 0.817 231 L CB -0.013 42.139 42.059 0.155 0.000 1.029 231 L HN -0.013 nan 8.230 nan 0.000 0.478 232 K N -0.153 120.274 120.400 0.044 0.000 3.393 232 K HA -0.139 4.176 4.320 -0.007 0.000 0.272 232 K C -2.027 174.595 176.600 0.036 0.000 1.004 232 K CA 0.250 56.555 56.287 0.031 0.000 0.764 232 K CB -1.056 31.459 32.500 0.024 0.000 1.373 232 K HN 0.255 nan 8.250 nan 0.000 0.458 233 P HA -0.260 nan 4.420 nan 0.000 0.218 233 P C 1.322 178.629 177.300 0.011 0.000 1.149 233 P CA 1.549 64.666 63.100 0.028 0.000 0.817 233 P CB 0.104 31.820 31.700 0.027 0.000 0.785 234 E N 0.751 120.955 120.200 0.007 0.000 2.160 234 E HA -0.120 4.226 4.350 -0.007 0.000 0.195 234 E C 1.887 178.489 176.600 0.005 0.000 0.991 234 E CA 1.280 57.681 56.400 0.001 0.000 0.810 234 E CB -1.642 28.058 29.700 0.000 0.000 0.742 234 E HN 0.129 nan 8.360 nan 0.000 0.466 235 V N 1.207 121.128 119.914 0.012 0.000 2.427 235 V HA -0.203 3.913 4.120 -0.007 0.000 0.248 235 V C 2.557 178.658 176.094 0.011 0.000 1.051 235 V CA 1.457 63.767 62.300 0.016 0.000 1.048 235 V CB -0.626 31.213 31.823 0.027 0.000 0.666 235 V HN 0.142 nan 8.190 nan 0.000 0.456 236 L N 0.284 121.512 121.223 0.007 0.000 2.056 236 L HA -0.138 4.198 4.340 -0.007 0.000 0.207 236 L C 2.470 179.326 176.870 -0.024 0.000 1.078 236 L CA 1.892 56.724 54.840 -0.013 0.000 0.749 236 L CB -0.585 41.466 42.059 -0.014 0.000 0.901 236 L HN 0.357 nan 8.230 nan 0.000 0.433 237 E N -0.565 119.626 120.200 -0.015 0.000 2.077 237 E HA -0.241 4.105 4.350 -0.007 0.000 0.193 237 E C 2.156 178.753 176.600 -0.005 0.000 0.989 237 E CA 1.111 57.503 56.400 -0.013 0.000 0.800 237 E CB -0.324 29.368 29.700 -0.014 0.000 0.746 237 E HN 0.642 nan 8.360 nan 0.000 0.452 238 A N 1.691 124.511 122.820 -0.000 0.000 1.877 238 A HA -0.121 4.195 4.320 -0.007 0.000 0.216 238 A C 2.439 180.030 177.584 0.012 0.000 1.186 238 A CA 1.715 53.756 52.037 0.007 0.000 0.620 238 A CB -0.677 18.329 19.000 0.009 0.000 0.822 238 A HN 0.293 nan 8.150 nan 0.000 0.443 239 A N -0.081 122.742 122.820 0.005 0.000 1.883 239 A HA 0.107 4.423 4.320 -0.007 0.000 0.217 239 A C 2.530 180.123 177.584 0.016 0.000 1.186 239 A CA 2.332 54.372 52.037 0.005 0.000 0.624 239 A CB -1.100 17.889 19.000 -0.019 0.000 0.822 239 A HN 1.090 nan 8.150 nan 0.000 0.444 240 A N -0.839 121.981 122.820 -0.001 0.000 1.877 240 A HA -0.132 4.183 4.320 -0.007 0.000 0.216 240 A C 2.514 180.135 177.584 0.062 0.000 1.186 240 A CA 2.285 54.350 52.037 0.047 0.000 0.620 240 A CB -1.071 17.948 19.000 0.031 0.000 0.822 240 A HN 0.639 nan 8.150 nan 0.000 0.443 241 S N -0.539 115.181 115.700 0.033 0.000 2.419 241 S HA -0.098 4.368 4.470 -0.007 0.000 0.233 241 S C 2.043 176.667 174.600 0.040 0.000 1.016 241 S CA 1.738 59.956 58.200 0.029 0.000 0.974 241 S CB -0.370 62.839 63.200 0.016 0.000 0.786 241 S HN 0.547 nan 8.310 nan 0.000 0.492 242 S N 1.277 117.005 115.700 0.047 0.000 2.436 242 S HA 0.117 4.583 4.470 -0.007 0.000 0.228 242 S C 1.404 176.052 174.600 0.080 0.000 1.014 242 S CA 0.675 58.907 58.200 0.053 0.000 0.950 242 S CB -0.289 62.938 63.200 0.045 0.000 0.784 242 S HN 0.613 nan 8.310 nan 0.000 0.504 243 N N 1.394 120.163 118.700 0.115 0.000 2.234 243 N HA 0.126 4.862 4.740 -0.007 0.000 0.227 243 N C -0.673 174.967 175.510 0.216 0.000 1.151 243 N CA -0.126 53.036 53.050 0.187 0.000 0.865 243 N CB -0.328 38.311 38.487 0.252 0.000 1.066 243 N HN 0.017 nan 8.380 nan 0.000 0.515 244 N N -0.068 118.699 118.700 0.111 0.000 2.696 244 N HA -0.300 4.436 4.740 -0.007 0.000 0.249 244 N C -0.915 174.467 175.510 -0.213 0.000 1.090 244 N CA 0.607 53.673 53.050 0.025 0.000 0.716 244 N CB -2.082 36.463 38.487 0.096 0.000 1.020 244 N HN 0.446 nan 8.380 nan 0.000 0.548 245 Y N 1.973 122.109 120.300 -0.274 0.000 2.359 245 Y HA 0.233 4.779 4.550 -0.007 0.000 0.330 245 Y C -1.508 174.146 175.900 -0.411 0.000 1.143 245 Y CA -1.781 56.016 58.100 -0.506 0.000 1.318 245 Y CB 0.830 39.172 38.460 -0.197 0.000 1.234 245 Y HN -0.007 nan 8.280 nan 0.000 0.522 246 P HA 0.050 nan 4.420 nan 0.000 0.235 246 P C -1.161 176.147 177.300 0.015 0.000 1.765 246 P CA 0.143 63.044 63.100 -0.332 0.000 1.034 246 P CB -0.273 31.172 31.700 -0.426 0.000 1.984 247 L N 0.579 121.876 121.223 0.122 0.000 2.305 247 L HA 0.450 4.785 4.340 -0.007 0.000 0.284 247 L C -0.170 176.700 176.870 0.000 0.000 1.013 247 L CA -0.647 54.254 54.840 0.101 0.000 0.819 247 L CB 1.616 43.732 42.059 0.094 0.000 1.227 247 L HN 0.010 nan 8.230 nan 0.000 0.417 248 E N 5.358 125.525 120.200 -0.055 0.000 2.081 248 E HA 0.329 4.675 4.350 -0.007 0.000 0.276 248 E C -1.590 174.931 176.600 -0.131 0.000 0.950 248 E CA -0.532 55.813 56.400 -0.091 0.000 0.776 248 E CB 1.109 30.741 29.700 -0.113 0.000 1.094 248 E HN 0.747 nan 8.360 nan 0.000 0.402 249 L N 5.599 126.761 121.223 -0.101 0.000 2.305 249 L HA 0.493 4.829 4.340 -0.007 0.000 0.284 249 L C -0.799 175.992 176.870 -0.132 0.000 1.013 249 L CA -0.535 54.241 54.840 -0.107 0.000 0.819 249 L CB 0.642 42.658 42.059 -0.071 0.000 1.227 249 L HN 0.521 nan 8.230 nan 0.000 0.417 250 R N 3.369 123.763 120.500 -0.176 0.000 2.437 250 R HA 0.428 4.763 4.340 -0.007 0.000 0.310 250 R C -0.893 175.144 176.300 -0.439 0.000 0.955 250 R CA -0.604 55.313 56.100 -0.304 0.000 0.851 250 R CB 2.015 32.127 30.300 -0.313 0.000 1.161 250 R HN 0.496 nan 8.270 nan 0.000 0.446 251 S N 2.141 117.570 115.700 -0.451 0.000 2.462 251 S HA 0.333 4.799 4.470 -0.007 0.000 0.294 251 S C -0.860 173.436 174.600 -0.507 0.000 1.144 251 S CA -0.690 57.292 58.200 -0.363 0.000 1.088 251 S CB 0.479 63.581 63.200 -0.163 0.000 1.009 251 S HN 0.513 nan 8.310 nan 0.000 0.484 252 H N 2.913 121.969 119.070 -0.023 0.000 2.646 252 H HA 0.256 4.808 4.556 -0.008 0.000 0.328 252 H C -0.217 175.220 175.328 0.181 0.000 0.998 252 H CA -0.604 55.493 56.048 0.081 0.000 1.225 252 H CB 1.098 30.880 29.762 0.032 0.000 1.457 252 H HN 0.625 nan 8.280 nan 0.000 0.505 253 E N 1.391 121.746 120.200 0.257 0.000 2.414 253 E HA 0.059 4.405 4.350 -0.007 0.000 0.263 253 E C 0.952 177.655 176.600 0.171 0.000 1.000 253 E CA 1.124 57.623 56.400 0.164 0.000 0.914 253 E CB 0.641 30.406 29.700 0.109 0.000 0.948 253 E HN 1.039 nan 8.360 nan 0.000 0.444 254 G N 3.849 112.684 108.800 0.058 0.000 2.253 254 G HA2 -0.315 3.640 3.960 -0.007 0.000 0.251 254 G HA3 -0.315 3.640 3.960 -0.007 0.000 0.251 254 G C -0.075 174.748 174.900 -0.130 0.000 0.998 254 G CA 0.412 45.475 45.100 -0.061 0.000 0.621 254 G HN 0.539 nan 8.290 nan 0.000 0.524 255 Y N 2.680 122.996 120.300 0.026 0.000 2.304 255 Y HA 0.480 5.028 4.550 -0.003 0.000 0.327 255 Y C 1.103 176.909 175.900 -0.156 0.000 1.209 255 Y CA 0.000 58.084 58.100 -0.027 0.000 1.299 255 Y CB 0.968 39.394 38.460 -0.058 0.000 1.249 255 Y HN 0.431 nan 8.280 nan 0.000 0.519 256 D N -0.573 119.886 120.400 0.099 0.000 2.570 256 D HA 0.081 4.717 4.640 -0.007 0.000 0.266 256 D C 0.366 176.779 176.300 0.188 0.000 1.182 256 D CA -0.219 53.847 54.000 0.110 0.000 1.088 256 D CB -0.033 40.861 40.800 0.156 0.000 1.186 256 D HN 0.630 nan 8.370 nan 0.000 0.618 257 H N -1.540 117.686 119.070 0.260 0.000 2.539 257 H HA 0.245 4.796 4.556 -0.008 0.000 0.269 257 H C 0.285 175.905 175.328 0.487 0.000 0.980 257 H CA 0.424 56.748 56.048 0.459 0.000 1.152 257 H CB 0.027 30.129 29.762 0.566 0.000 1.407 257 H HN 0.353 nan 8.280 nan 0.000 0.564 258 S N -1.540 114.412 115.700 0.418 0.000 2.655 258 S HA -0.019 4.447 4.470 -0.007 0.000 0.265 258 S C 0.913 175.547 174.600 0.056 0.000 1.240 258 S CA -0.648 57.736 58.200 0.307 0.000 0.986 258 S CB 0.283 63.741 63.200 0.430 0.000 0.985 258 S HN 0.277 nan 8.310 nan 0.000 0.562 259 Y N -0.098 120.145 120.300 -0.095 0.000 2.483 259 Y HA -0.030 4.516 4.550 -0.007 0.000 0.291 259 Y C 1.787 177.509 175.900 -0.297 0.000 1.143 259 Y CA 1.154 59.068 58.100 -0.309 0.000 1.289 259 Y CB -0.774 37.456 38.460 -0.383 0.000 0.983 259 Y HN 0.696 nan 8.280 nan 0.000 0.556 260 Y N -2.161 118.195 120.300 0.094 0.000 2.181 260 Y HA -0.289 4.259 4.550 -0.004 0.000 0.288 260 Y C 2.298 178.303 175.900 0.174 0.000 1.146 260 Y CA 1.512 59.673 58.100 0.102 0.000 1.164 260 Y CB -0.867 37.674 38.460 0.136 0.000 0.982 260 Y HN 0.186 nan 8.280 nan 0.000 0.515 261 F N 0.436 120.532 119.950 0.243 0.000 2.084 261 F HA -0.181 4.343 4.527 -0.005 0.000 0.296 261 F C 2.019 177.823 175.800 0.008 0.000 1.111 261 F CA 1.109 59.261 58.000 0.253 0.000 1.224 261 F CB -0.930 38.250 39.000 0.300 0.000 0.991 261 F HN -0.044 nan 8.300 nan 0.000 0.471 262 I N 0.794 120.991 120.570 -0.622 0.000 2.118 262 I HA -0.369 3.797 4.170 -0.007 0.000 0.241 262 I C 2.732 178.364 176.117 -0.809 0.000 1.070 262 I CA 1.597 62.127 61.300 -1.283 0.000 1.327 262 I CB -1.184 35.907 38.000 -1.515 0.000 1.034 262 I HN 0.257 nan 8.210 nan 0.000 0.405 263 A N 0.022 122.535 122.820 -0.512 0.000 1.978 263 A HA -0.211 4.104 4.320 -0.007 0.000 0.220 263 A C 2.446 179.837 177.584 -0.320 0.000 1.170 263 A CA 2.220 54.028 52.037 -0.381 0.000 0.636 263 A CB -0.725 18.103 19.000 -0.286 0.000 0.810 263 A HN 0.428 nan 8.150 nan 0.000 0.448 264 S N -1.415 114.093 115.700 -0.319 0.000 2.419 264 S HA -0.038 4.428 4.470 -0.007 0.000 0.233 264 S C 0.740 174.782 174.600 -0.930 0.000 1.016 264 S CA 1.270 59.130 58.200 -0.566 0.000 0.974 264 S CB -0.328 62.521 63.200 -0.585 0.000 0.786 264 S HN 0.619 nan 8.310 nan 0.000 0.492 265 F N -1.007 118.814 119.950 -0.216 0.000 2.772 265 F HA 0.441 4.962 4.527 -0.009 0.000 0.316 265 F C 1.151 177.020 175.800 0.114 0.000 1.114 265 F CA -0.660 57.295 58.000 -0.076 0.000 1.191 265 F CB -0.051 38.849 39.000 -0.166 0.000 1.065 265 F HN 0.044 nan 8.300 nan 0.000 0.534 266 I N 0.942 121.564 120.570 0.087 0.000 2.361 266 I HA -0.198 3.968 4.170 -0.007 0.000 0.251 266 I C 2.105 178.322 176.117 0.167 0.000 1.133 266 I CA 1.877 63.242 61.300 0.108 0.000 1.413 266 I CB -0.201 37.683 38.000 -0.194 0.000 1.073 266 I HN 0.128 nan 8.210 nan 0.000 0.424 267 E N 0.134 120.374 120.200 0.067 0.000 2.110 267 E HA -0.240 4.106 4.350 -0.007 0.000 0.193 267 E C 1.719 178.410 176.600 0.151 0.000 0.988 267 E CA 1.402 57.844 56.400 0.069 0.000 0.804 267 E CB -0.273 29.423 29.700 -0.006 0.000 0.745 267 E HN 0.530 nan 8.360 nan 0.000 0.458 268 D N 0.212 120.730 120.400 0.198 0.000 2.133 268 D HA -0.171 4.465 4.640 -0.007 0.000 0.195 268 D C 1.846 178.278 176.300 0.219 0.000 0.997 268 D CA 1.153 55.276 54.000 0.205 0.000 0.840 268 D CB -0.393 40.550 40.800 0.238 0.000 0.947 268 D HN 0.385 nan 8.370 nan 0.000 0.452 269 H N -0.121 119.049 119.070 0.167 0.000 2.357 269 H HA 0.014 4.566 4.556 -0.007 0.000 0.301 269 H C 2.428 177.956 175.328 0.334 0.000 1.082 269 H CA 0.573 56.752 56.048 0.217 0.000 1.342 269 H CB 0.041 30.014 29.762 0.351 0.000 1.389 269 H HN 0.129 nan 8.280 nan 0.000 0.511 270 L N 0.384 121.851 121.223 0.406 0.000 2.046 270 L HA -0.188 4.148 4.340 -0.007 0.000 0.208 270 L C 2.761 179.771 176.870 0.233 0.000 1.077 270 L CA 1.179 56.208 54.840 0.314 0.000 0.747 270 L CB -0.298 41.875 42.059 0.191 0.000 0.896 270 L HN 0.168 nan 8.230 nan 0.000 0.432 271 R N -0.895 119.712 120.500 0.178 0.000 2.092 271 R HA -0.176 4.160 4.340 -0.007 0.000 0.231 271 R C 2.292 178.658 176.300 0.110 0.000 1.119 271 R CA 1.558 57.727 56.100 0.115 0.000 0.970 271 R CB -0.542 29.811 30.300 0.089 0.000 0.864 271 R HN 0.192 nan 8.270 nan 0.000 0.440 272 F N 1.474 121.412 119.950 -0.019 0.000 2.069 272 F HA -0.278 4.246 4.527 -0.006 0.000 0.298 272 F C 2.396 178.200 175.800 0.008 0.000 1.113 272 F CA 1.762 59.719 58.000 -0.072 0.000 1.214 272 F CB -0.273 38.590 39.000 -0.229 0.000 0.978 272 F HN 0.061 nan 8.300 nan 0.000 0.474 273 H N -1.132 118.080 119.070 0.237 0.000 2.353 273 H HA -0.128 4.424 4.556 -0.007 0.000 0.300 273 H C 2.639 178.000 175.328 0.055 0.000 1.090 273 H CA 1.456 57.597 56.048 0.155 0.000 1.327 273 H CB -0.925 28.990 29.762 0.255 0.000 1.383 273 H HN 0.330 nan 8.280 nan 0.000 0.508 274 S N 0.546 116.331 115.700 0.142 0.000 2.383 274 S HA -0.188 4.278 4.470 -0.007 0.000 0.229 274 S C 2.078 176.639 174.600 -0.065 0.000 1.030 274 S CA 1.294 59.525 58.200 0.053 0.000 1.002 274 S CB -0.246 62.982 63.200 0.046 0.000 0.829 274 S HN 0.510 nan 8.310 nan 0.000 0.467 275 N N -0.641 117.937 118.700 -0.204 0.000 2.149 275 N HA -0.165 4.571 4.740 -0.007 0.000 0.188 275 N C 1.288 176.465 175.510 -0.555 0.000 1.019 275 N CA 1.742 54.526 53.050 -0.445 0.000 0.857 275 N CB -0.232 37.832 38.487 -0.705 0.000 0.997 275 N HN 0.572 nan 8.380 nan 0.000 0.426 276 Y N 0.465 120.676 120.300 -0.147 0.000 2.436 276 Y HA 0.228 4.773 4.550 -0.007 0.000 0.288 276 Y C 2.228 178.112 175.900 -0.027 0.000 1.112 276 Y CA 0.065 58.104 58.100 -0.103 0.000 1.220 276 Y CB -0.153 38.217 38.460 -0.150 0.000 1.073 276 Y HN -0.047 nan 8.280 nan 0.000 0.552 277 L N -0.036 121.263 121.223 0.125 0.000 2.201 277 L HA -0.181 4.155 4.340 -0.007 0.000 0.212 277 L C 1.231 178.128 176.870 0.046 0.000 1.105 277 L CA 0.987 55.884 54.840 0.095 0.000 0.775 277 L CB -0.316 41.804 42.059 0.102 0.000 0.913 277 L HN 0.208 nan 8.230 nan 0.000 0.440 278 N N 0.054 118.761 118.700 0.012 0.000 2.467 278 N HA 0.072 4.808 4.740 -0.007 0.000 0.184 278 N C 0.516 176.020 175.510 -0.010 0.000 1.106 278 N CA 0.424 53.471 53.050 -0.005 0.000 0.892 278 N CB 0.030 38.503 38.487 -0.024 0.000 0.969 278 N HN 0.237 nan 8.380 nan 0.000 0.454 279 A N 0.000 122.819 122.820 -0.002 0.000 2.254 279 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 279 A CA 0.000 52.038 52.037 0.002 0.000 0.836 279 A CB 0.000 19.007 19.000 0.012 0.000 0.831 279 A HN 0.000 nan 8.150 nan 0.000 0.486