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 2pm7_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEX IHDAVXDYYG KRXATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVXI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPXLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXXSR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY XASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.081 176.094 -0.022 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.831 31.823 0.013 0.000 1.184 3 V N 5.320 125.218 119.914 -0.027 0.000 2.960 3 V HA 0.628 4.748 4.120 -0.000 0.000 0.315 3 V C -0.264 175.731 176.094 -0.164 0.000 1.087 3 V CA -0.615 61.638 62.300 -0.080 0.000 0.982 3 V CB 2.651 34.445 31.823 -0.049 0.000 1.039 3 V HN 0.756 nan 8.190 nan 0.000 0.437 4 I N 2.413 122.813 120.570 -0.284 0.000 2.926 4 I HA 0.402 4.572 4.170 -0.000 0.000 0.295 4 I C 0.609 176.552 176.117 -0.291 0.000 1.463 4 I CA -0.327 60.654 61.300 -0.532 0.000 0.892 4 I CB 1.018 38.541 38.000 -0.795 0.000 1.874 4 I HN 0.701 nan 8.210 nan 0.000 0.620 5 A N 2.624 125.362 122.820 -0.135 0.000 2.507 5 A HA 0.143 4.463 4.320 -0.000 0.000 0.235 5 A C 0.980 178.540 177.584 -0.039 0.000 1.070 5 A CA 0.277 52.273 52.037 -0.069 0.000 0.768 5 A CB -0.015 18.972 19.000 -0.022 0.000 1.011 5 A HN 0.794 nan 8.150 nan 0.000 0.502 6 N N -0.845 117.838 118.700 -0.027 0.000 2.688 6 N HA -0.224 4.516 4.740 -0.000 0.000 0.258 6 N C 0.781 176.294 175.510 0.005 0.000 1.016 6 N CA 0.930 53.979 53.050 -0.001 0.000 0.747 6 N CB -1.170 37.327 38.487 0.018 0.000 0.895 6 N HN 0.966 nan 8.380 nan 0.000 0.543 7 A N -0.213 122.585 122.820 -0.037 0.000 2.021 7 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 7 A C 0.699 178.175 177.584 -0.181 0.000 1.163 7 A CA 1.096 53.108 52.037 -0.042 0.000 0.676 7 A CB 0.299 19.157 19.000 -0.238 0.000 0.818 7 A HN 0.561 nan 8.150 nan 0.000 0.453 8 H N -2.558 116.521 119.070 0.015 0.000 2.985 8 H HA 0.307 4.863 4.556 0.000 0.000 0.360 8 H C -0.194 175.116 175.328 -0.029 0.000 1.221 8 H CA -0.760 55.282 56.048 -0.011 0.000 1.121 8 H CB 1.267 30.996 29.762 -0.055 0.000 1.854 8 H HN 0.162 nan 8.280 nan 0.000 0.551 9 N N 0.142 118.912 118.700 0.117 0.000 2.388 9 N HA -0.001 4.739 4.740 -0.000 0.000 0.176 9 N C 0.119 175.633 175.510 0.007 0.000 1.062 9 N CA 0.401 53.476 53.050 0.042 0.000 0.895 9 N CB 1.338 39.843 38.487 0.030 0.000 1.018 9 N HN 0.523 nan 8.380 nan 0.000 0.456 13 H N 1.257 120.310 119.070 -0.029 0.000 2.827 13 H HA 0.398 4.954 4.556 0.000 0.000 0.269 13 H C -0.725 174.617 175.328 0.024 0.000 1.031 13 H CA 0.049 56.110 56.048 0.021 0.000 1.202 13 H CB 0.999 30.858 29.762 0.162 0.000 1.511 13 H HN 0.518 nan 8.280 nan 0.000 0.517 14 D N -0.147 120.312 120.400 0.099 0.000 2.769 14 D HA 0.522 5.162 4.640 -0.000 0.000 0.219 14 D C -1.346 174.988 176.300 0.056 0.000 1.245 14 D CA -0.420 53.630 54.000 0.084 0.000 0.801 14 D CB 1.950 42.813 40.800 0.105 0.000 1.598 14 D HN 0.136 nan 8.370 nan 0.000 0.485 15 A N 1.900 124.759 122.820 0.064 0.000 2.476 15 A HA 0.691 5.011 4.320 -0.000 0.000 0.280 15 A C -1.297 176.360 177.584 0.123 0.000 1.081 15 A CA -0.404 51.671 52.037 0.064 0.000 0.753 15 A CB 0.789 19.790 19.000 0.001 0.000 1.248 15 A HN 0.297 nan 8.150 nan 0.000 0.424 19 Y N -0.363 119.719 120.300 -0.363 0.000 2.639 19 Y HA -0.085 4.465 4.550 0.000 0.000 0.289 19 Y C 0.470 175.946 175.900 -0.707 0.000 1.155 19 Y CA 1.528 59.307 58.100 -0.535 0.000 1.379 19 Y CB -0.228 37.775 38.460 -0.761 0.000 0.967 19 Y HN 0.432 nan 8.280 nan 0.000 0.569 20 Y N -2.077 118.087 120.300 -0.226 0.000 2.453 20 Y HA 0.347 4.897 4.550 -0.000 0.000 0.247 20 Y C 1.928 177.717 175.900 -0.185 0.000 1.124 20 Y CA -0.008 57.948 58.100 -0.240 0.000 1.243 20 Y CB 0.190 38.555 38.460 -0.158 0.000 1.213 20 Y HN -0.041 nan 8.280 nan 0.000 0.523 21 G N 1.169 109.931 108.800 -0.063 0.000 2.187 21 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.261 21 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.261 21 G C 1.133 176.026 174.900 -0.012 0.000 1.000 21 G CA 1.198 46.271 45.100 -0.045 0.000 0.718 21 G HN 0.457 nan 8.290 nan 0.000 0.519 22 K N -0.708 119.692 120.400 0.000 0.000 2.306 22 K HA 0.213 4.533 4.320 -0.000 0.000 0.200 22 K C 1.619 178.222 176.600 0.006 0.000 1.083 22 K CA 0.167 56.457 56.287 0.005 0.000 0.959 22 K CB 0.314 32.812 32.500 -0.004 0.000 0.994 22 K HN 0.416 nan 8.250 nan 0.000 0.492 26 T N -1.693 112.934 114.554 0.122 0.000 2.901 26 T HA 0.882 5.232 4.350 -0.000 0.000 0.293 26 T C -0.089 174.683 174.700 0.119 0.000 1.084 26 T CA -0.242 61.935 62.100 0.127 0.000 1.008 26 T CB 1.031 70.002 68.868 0.173 0.000 1.170 26 T HN 2.496 nan 8.240 nan 0.000 0.509 27 C N -0.085 119.230 119.300 0.025 0.000 3.284 27 C HA 0.990 5.450 4.460 -0.000 0.000 0.338 27 C C -0.339 174.469 174.990 -0.303 0.000 1.237 27 C CA -0.112 58.822 59.018 -0.140 0.000 1.276 27 C CB 0.940 28.638 27.740 -0.070 0.000 1.601 27 C HN 1.691 nan 8.230 nan 0.000 0.494 28 S N 0.398 115.840 115.700 -0.429 0.000 2.714 28 S HA 0.535 5.005 4.470 -0.000 0.000 0.280 28 S C 0.498 174.911 174.600 -0.312 0.000 1.200 28 S CA 0.251 58.155 58.200 -0.494 0.000 0.900 28 S CB 0.485 63.260 63.200 -0.709 0.000 1.235 28 S HN 1.295 nan 8.310 nan 0.000 0.512 29 S N 1.647 117.183 115.700 -0.273 0.000 2.383 29 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 29 S C 1.367 175.873 174.600 -0.156 0.000 1.030 29 S CA 1.979 60.098 58.200 -0.134 0.000 1.002 29 S CB -1.076 62.092 63.200 -0.054 0.000 0.829 29 S HN 0.931 nan 8.310 nan 0.000 0.467 30 D N 1.216 121.508 120.400 -0.179 0.000 2.411 30 D HA -0.165 4.475 4.640 -0.000 0.000 0.226 30 D C 0.393 176.638 176.300 -0.093 0.000 0.988 30 D CA 0.583 54.516 54.000 -0.110 0.000 0.938 30 D CB -0.771 39.984 40.800 -0.074 0.000 0.883 30 D HN 0.439 nan 8.370 nan 0.000 0.525 31 K N -1.459 118.863 120.400 -0.129 0.000 3.339 31 K HA -0.172 4.148 4.320 -0.000 0.000 0.299 31 K C -0.129 176.458 176.600 -0.021 0.000 1.270 31 K CA 1.127 57.373 56.287 -0.069 0.000 0.875 31 K CB -2.930 29.561 32.500 -0.015 0.000 1.298 31 K HN 0.594 nan 8.250 nan 0.000 0.485 32 T N -1.992 112.511 114.554 -0.085 0.000 2.901 32 T HA 0.774 5.124 4.350 -0.000 0.000 0.293 32 T C -0.603 174.031 174.700 -0.110 0.000 1.084 32 T CA -1.097 60.960 62.100 -0.071 0.000 1.008 32 T CB 1.890 70.751 68.868 -0.011 0.000 1.170 32 T HN 0.081 nan 8.240 nan 0.000 0.509 33 I N 1.327 121.768 120.570 -0.214 0.000 2.418 33 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 33 I C -0.005 175.977 176.117 -0.225 0.000 1.008 33 I CA -0.594 60.561 61.300 -0.243 0.000 1.104 33 I CB 1.925 39.595 38.000 -0.549 0.000 1.264 33 I HN 0.579 nan 8.210 nan 0.000 0.438 34 K N 6.021 126.422 120.400 0.003 0.000 2.159 34 K HA 0.618 4.938 4.320 -0.000 0.000 0.266 34 K C -0.877 175.737 176.600 0.023 0.000 0.975 34 K CA -0.792 55.455 56.287 -0.065 0.000 0.865 34 K CB 1.770 34.253 32.500 -0.028 0.000 1.087 34 K HN 0.349 nan 8.250 nan 0.000 0.446 35 I N 3.945 124.415 120.570 -0.167 0.000 2.331 35 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 35 I C -0.208 175.906 176.117 -0.005 0.000 0.998 35 I CA -0.402 60.905 61.300 0.010 0.000 1.267 35 I CB 0.006 37.955 38.000 -0.086 0.000 1.386 35 I HN 0.439 nan 8.210 nan 0.000 0.476 36 F N 3.784 123.788 119.950 0.089 0.000 2.618 36 F HA 0.571 5.098 4.527 -0.000 0.000 0.332 36 F C 0.441 176.304 175.800 0.105 0.000 1.061 36 F CA -0.791 57.259 58.000 0.084 0.000 0.974 36 F CB 1.343 40.375 39.000 0.054 0.000 1.310 36 F HN 0.272 nan 8.300 nan 0.000 0.491 37 E N 1.232 121.611 120.200 0.298 0.000 2.241 37 E HA 0.518 4.868 4.350 -0.000 0.000 0.263 37 E C -1.390 175.322 176.600 0.188 0.000 0.882 37 E CA -0.459 56.052 56.400 0.184 0.000 0.769 37 E CB 2.441 32.211 29.700 0.116 0.000 1.185 37 E HN 0.252 nan 8.360 nan 0.000 0.415 38 V N 2.791 122.786 119.914 0.135 0.000 2.667 38 V HA 0.434 4.554 4.120 -0.000 0.000 0.308 38 V C 0.471 176.608 176.094 0.072 0.000 1.048 38 V CA -0.593 61.777 62.300 0.117 0.000 0.928 38 V CB 2.026 33.898 31.823 0.082 0.000 1.004 38 V HN 0.559 nan 8.190 nan 0.000 0.444 39 E N 2.145 122.384 120.200 0.066 0.000 4.381 39 E HA 0.385 4.735 4.350 -0.000 0.000 0.212 39 E C 1.311 177.932 176.600 0.035 0.000 1.112 39 E CA 0.295 56.719 56.400 0.040 0.000 0.938 39 E CB -0.318 29.401 29.700 0.032 0.000 2.387 39 E HN 0.602 nan 8.360 nan 0.000 0.486 40 G N 0.873 109.690 108.800 0.029 0.000 2.733 40 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.213 40 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.213 40 G C 0.504 175.425 174.900 0.035 0.000 1.351 40 G CA 0.457 45.572 45.100 0.025 0.000 0.853 40 G HN 0.208 nan 8.290 nan 0.000 0.590 41 E N 0.464 120.688 120.200 0.040 0.000 3.385 41 E HA 0.220 4.570 4.350 -0.000 0.000 0.206 41 E C -0.195 176.454 176.600 0.082 0.000 0.997 41 E CA -0.099 56.334 56.400 0.055 0.000 1.278 41 E CB 0.915 30.638 29.700 0.039 0.000 1.165 41 E HN 0.456 nan 8.360 nan 0.000 0.452 42 T N -1.851 112.759 114.554 0.094 0.000 2.831 42 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 42 T C -0.533 174.276 174.700 0.183 0.000 1.070 42 T CA -0.761 61.386 62.100 0.079 0.000 1.010 42 T CB 2.340 71.207 68.868 -0.003 0.000 1.264 42 T HN 0.243 nan 8.240 nan 0.000 0.532 43 H N -0.849 118.262 119.070 0.067 0.000 3.060 43 H HA 0.562 5.118 4.556 -0.000 0.000 0.330 43 H C -1.921 173.470 175.328 0.104 0.000 1.305 43 H CA -0.929 55.189 56.048 0.117 0.000 1.209 43 H CB 1.470 31.342 29.762 0.182 0.000 1.913 43 H HN 0.911 nan 8.280 nan 0.000 0.534 44 K N 2.847 123.350 120.400 0.171 0.000 2.687 44 K HA 0.212 4.532 4.320 -0.000 0.000 0.249 44 K C -1.111 175.463 176.600 -0.044 0.000 0.994 44 K CA -0.782 55.520 56.287 0.026 0.000 0.913 44 K CB 2.049 34.540 32.500 -0.015 0.000 1.202 44 K HN 0.454 nan 8.250 nan 0.000 0.460 45 L N 4.542 125.640 121.223 -0.209 0.000 2.593 45 L HA -0.064 4.276 4.340 -0.000 0.000 0.287 45 L C 0.322 177.027 176.870 -0.275 0.000 1.243 45 L CA 0.961 55.464 54.840 -0.561 0.000 0.890 45 L CB 0.373 42.100 42.059 -0.553 0.000 1.134 45 L HN 0.775 nan 8.230 nan 0.000 0.502 46 I N 2.288 122.710 120.570 -0.245 0.000 4.139 46 I HA 0.327 4.497 4.170 -0.000 0.000 0.320 46 I C 0.151 176.246 176.117 -0.038 0.000 1.290 46 I CA 0.442 61.707 61.300 -0.058 0.000 1.253 46 I CB 0.050 38.098 38.000 0.080 0.000 1.122 46 I HN 0.665 nan 8.210 nan 0.000 0.421 47 D N -1.446 118.865 120.400 -0.149 0.000 2.808 47 D HA 0.249 4.889 4.640 -0.000 0.000 0.294 47 D C -1.326 174.836 176.300 -0.229 0.000 1.278 47 D CA -0.142 53.781 54.000 -0.128 0.000 0.756 47 D CB 1.675 42.441 40.800 -0.057 0.000 1.271 47 D HN -0.266 nan 8.370 nan 0.000 0.425 48 T N 1.455 115.897 114.554 -0.187 0.000 2.965 48 T HA 0.407 4.757 4.350 -0.000 0.000 0.306 48 T C -0.247 174.325 174.700 -0.213 0.000 0.991 48 T CA -0.500 61.485 62.100 -0.193 0.000 1.001 48 T CB 0.525 69.327 68.868 -0.110 0.000 0.984 48 T HN 0.154 nan 8.240 nan 0.000 0.446 49 L N 3.165 124.137 121.223 -0.418 0.000 2.361 49 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 49 L C 0.669 177.364 176.870 -0.292 0.000 1.113 49 L CA -0.158 54.292 54.840 -0.649 0.000 0.849 49 L CB 0.366 41.368 42.059 -1.762 0.000 1.155 49 L HN 0.508 nan 8.230 nan 0.000 0.452 50 T N 1.994 116.622 114.554 0.123 0.000 2.856 50 T HA 0.696 5.046 4.350 -0.000 0.000 0.283 50 T C 0.600 175.520 174.700 0.368 0.000 1.008 50 T CA 0.351 62.574 62.100 0.204 0.000 0.997 50 T CB 1.963 70.901 68.868 0.117 0.000 0.992 50 T HN 0.929 nan 8.240 nan 0.000 0.454 51 G N 1.590 110.507 108.800 0.196 0.000 4.205 51 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.200 51 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.200 51 G C -0.199 174.717 174.900 0.025 0.000 1.190 51 G CA -0.545 44.595 45.100 0.067 0.000 0.861 51 G HN 0.665 nan 8.290 nan 0.000 0.326 52 H N 1.782 120.932 119.070 0.134 0.000 3.016 52 H HA 0.219 4.775 4.556 -0.000 0.000 0.345 52 H C 0.970 176.304 175.328 0.010 0.000 1.066 52 H CA 1.076 57.155 56.048 0.051 0.000 1.390 52 H CB 0.935 30.712 29.762 0.024 0.000 1.344 52 H HN 0.563 nan 8.280 nan 0.000 0.605 53 E N 1.201 121.488 120.200 0.146 0.000 2.481 53 E HA 0.204 4.554 4.350 -0.000 0.000 0.198 53 E C 0.912 177.539 176.600 0.045 0.000 1.027 53 E CA -0.029 56.412 56.400 0.069 0.000 0.900 53 E CB 0.954 30.683 29.700 0.048 0.000 0.993 53 E HN 0.628 nan 8.360 nan 0.000 0.482 54 G N 1.664 110.472 108.800 0.013 0.000 2.733 54 G HA2 0.418 4.378 3.960 -0.000 0.000 0.288 54 G HA3 0.418 4.378 3.960 -0.000 0.000 0.288 54 G C -3.017 171.752 174.900 -0.219 0.000 1.373 54 G CA -1.695 43.388 45.100 -0.029 0.000 0.895 54 G HN -0.259 nan 8.290 nan 0.000 0.479 55 P HA 0.159 nan 4.420 nan 0.000 0.265 55 P C -0.107 176.667 177.300 -0.877 0.000 1.187 55 P CA -0.177 62.573 63.100 -0.584 0.000 0.766 55 P CB 0.817 32.067 31.700 -0.751 0.000 0.820 56 V N 4.350 123.939 119.914 -0.542 0.000 2.432 56 V HA 0.092 4.212 4.120 -0.000 0.000 0.271 56 V C 0.867 176.803 176.094 -0.262 0.000 1.046 56 V CA 0.196 62.226 62.300 -0.450 0.000 0.945 56 V CB 0.464 32.181 31.823 -0.178 0.000 0.992 56 V HN 0.752 nan 8.190 nan 0.000 0.471 57 W N 3.609 124.864 121.300 -0.075 0.000 2.539 57 W HA 0.218 4.878 4.660 -0.000 0.000 0.299 57 W C 1.173 177.673 176.519 -0.031 0.000 1.165 57 W CA -0.370 56.930 57.345 -0.075 0.000 1.400 57 W CB 0.322 29.716 29.460 -0.110 0.000 1.123 57 W HN 0.422 nan 8.180 nan 0.000 0.533 58 R N -0.527 120.092 120.500 0.199 0.000 2.734 58 R HA 0.493 4.833 4.340 -0.000 0.000 0.271 58 R C -1.204 175.138 176.300 0.070 0.000 1.021 58 R CA -0.739 55.434 56.100 0.122 0.000 0.893 58 R CB 2.293 32.656 30.300 0.105 0.000 1.244 58 R HN -0.227 nan 8.270 nan 0.000 0.464 59 V N -1.960 117.985 119.914 0.052 0.000 3.049 59 V HA 0.725 4.845 4.120 -0.000 0.000 0.309 59 V C -1.472 174.647 176.094 0.042 0.000 1.148 59 V CA -0.785 61.520 62.300 0.008 0.000 0.990 59 V CB 2.370 34.135 31.823 -0.097 0.000 1.039 59 V HN 0.807 nan 8.190 nan 0.000 0.430 60 D N 1.442 121.879 120.400 0.061 0.000 2.934 60 D HA 0.532 5.172 4.640 -0.000 0.000 0.230 60 D C -1.579 174.977 176.300 0.428 0.000 1.204 60 D CA -0.138 54.009 54.000 0.245 0.000 0.873 60 D CB 1.828 42.769 40.800 0.235 0.000 1.645 60 D HN 0.670 nan 8.370 nan 0.000 0.502 61 W N 2.773 124.353 121.300 0.466 0.000 2.315 61 W HA 0.652 5.312 4.660 0.000 0.000 0.316 61 W C 0.665 177.305 176.519 0.203 0.000 1.211 61 W CA -0.628 56.936 57.345 0.364 0.000 1.201 61 W CB 1.241 30.855 29.460 0.257 0.000 1.184 61 W HN 0.431 nan 8.180 nan 0.000 0.544 62 A N 2.508 125.315 122.820 -0.021 0.000 2.259 62 A HA 0.229 4.549 4.320 -0.000 0.000 0.278 62 A C -0.306 177.233 177.584 -0.075 0.000 1.107 62 A CA -0.479 51.153 52.037 -0.675 0.000 0.828 62 A CB 0.123 18.272 19.000 -1.420 0.000 1.111 62 A HN 0.679 nan 8.150 nan 0.000 0.498 63 H N 0.216 119.239 119.070 -0.078 0.000 2.764 63 H HA 0.155 4.711 4.556 0.000 0.000 0.341 63 H C -1.917 173.382 175.328 -0.048 0.000 1.072 63 H CA -1.480 54.537 56.048 -0.051 0.000 1.444 63 H CB 1.105 30.913 29.762 0.078 0.000 1.458 63 H HN 0.179 nan 8.280 nan 0.000 0.572 64 P HA -0.166 nan 4.420 nan 0.000 0.218 64 P C 1.029 178.381 177.300 0.087 0.000 1.146 64 P CA 2.056 65.170 63.100 0.023 0.000 0.813 64 P CB 0.060 31.720 31.700 -0.066 0.000 0.778 65 K N -1.391 119.101 120.400 0.154 0.000 2.616 65 K HA -0.041 4.279 4.320 -0.000 0.000 0.192 65 K C 0.630 176.854 176.600 -0.627 0.000 1.031 65 K CA 1.113 57.154 56.287 -0.409 0.000 1.004 65 K CB -0.756 31.226 32.500 -0.863 0.000 0.810 65 K HN 0.172 nan 8.250 nan 0.000 0.497 66 F N 0.180 120.099 119.950 -0.052 0.000 2.740 66 F HA 0.340 4.867 4.527 -0.000 0.000 0.304 66 F C 1.083 176.836 175.800 -0.078 0.000 1.098 66 F CA 0.120 58.065 58.000 -0.092 0.000 1.258 66 F CB 1.525 40.434 39.000 -0.152 0.000 1.061 66 F HN 0.263 nan 8.300 nan 0.000 0.598 67 G N -0.118 108.747 108.800 0.109 0.000 2.347 67 G HA2 0.045 4.005 3.960 -0.000 0.000 0.341 67 G HA3 0.045 4.005 3.960 -0.000 0.000 0.341 67 G C -1.072 173.876 174.900 0.081 0.000 1.287 67 G CA -1.116 44.016 45.100 0.053 0.000 0.984 67 G HN -0.218 nan 8.290 nan 0.000 0.526 68 T N 1.174 115.753 114.554 0.042 0.000 2.738 68 T HA 0.584 4.934 4.350 -0.000 0.000 0.294 68 T C 0.385 175.175 174.700 0.150 0.000 0.914 68 T CA 0.481 62.648 62.100 0.110 0.000 1.052 68 T CB -0.427 68.416 68.868 -0.041 0.000 0.897 68 T HN 0.506 nan 8.240 nan 0.000 0.522 69 I N 3.406 124.177 120.570 0.335 0.000 2.865 69 I HA 0.624 4.794 4.170 -0.000 0.000 0.302 69 I C -1.125 175.262 176.117 0.451 0.000 1.140 69 I CA -1.233 60.278 61.300 0.352 0.000 1.021 69 I CB 2.459 40.514 38.000 0.092 0.000 1.233 69 I HN 0.347 nan 8.210 nan 0.000 0.427 70 L N 3.774 125.254 121.223 0.428 0.000 2.445 70 L HA 0.887 5.227 4.340 -0.000 0.000 0.262 70 L C -1.119 176.006 176.870 0.425 0.000 0.974 70 L CA -0.069 54.857 54.840 0.144 0.000 0.822 70 L CB 1.912 43.719 42.059 -0.419 0.000 1.339 70 L HN 0.727 nan 8.230 nan 0.000 0.409 71 A N 2.484 125.539 122.820 0.392 0.000 2.340 71 A HA 0.938 5.258 4.320 -0.000 0.000 0.331 71 A C -0.774 176.923 177.584 0.189 0.000 1.140 71 A CA 0.069 52.286 52.037 0.299 0.000 0.801 71 A CB 1.476 20.470 19.000 -0.010 0.000 1.234 71 A HN 0.912 nan 8.150 nan 0.000 0.469 72 S N -0.571 115.293 115.700 0.274 0.000 2.588 72 S HA 0.788 5.258 4.470 -0.000 0.000 0.275 72 S C -0.479 174.274 174.600 0.255 0.000 1.130 72 S CA -0.235 58.125 58.200 0.267 0.000 0.855 72 S CB 0.928 64.378 63.200 0.416 0.000 1.116 72 S HN 2.112 nan 8.310 nan 0.000 0.472 73 C N -0.154 119.200 119.300 0.091 0.000 2.888 73 C HA 0.974 5.434 4.460 -0.000 0.000 0.308 73 C C -0.303 174.531 174.990 -0.259 0.000 1.213 73 C CA -0.414 58.591 59.018 -0.022 0.000 1.461 73 C CB 0.827 28.591 27.740 0.040 0.000 1.934 73 C HN 1.206 nan 8.230 nan 0.000 0.474 74 S N -0.157 115.317 115.700 -0.376 0.000 2.638 74 S HA 0.504 4.974 4.470 -0.000 0.000 0.274 74 S C -0.018 174.414 174.600 -0.281 0.000 1.157 74 S CA -0.337 57.525 58.200 -0.563 0.000 0.826 74 S CB 1.069 63.726 63.200 -0.905 0.000 1.139 74 S HN 1.355 nan 8.310 nan 0.000 0.474 75 Y N 2.146 122.109 120.300 -0.561 0.000 2.348 75 Y HA -0.144 4.406 4.550 0.000 0.000 0.285 75 Y C 1.849 177.715 175.900 -0.058 0.000 1.173 75 Y CA 2.755 60.817 58.100 -0.063 0.000 1.263 75 Y CB -0.222 38.172 38.460 -0.110 0.000 0.974 75 Y HN 0.794 nan 8.280 nan 0.000 0.547 76 D N -1.106 119.190 120.400 -0.173 0.000 2.378 76 D HA -0.022 4.618 4.640 -0.000 0.000 0.227 76 D C 1.634 177.845 176.300 -0.148 0.000 1.012 76 D CA 0.988 54.894 54.000 -0.156 0.000 0.905 76 D CB -0.700 40.077 40.800 -0.038 0.000 0.895 76 D HN 0.458 nan 8.370 nan 0.000 0.532 77 G N 0.586 109.301 108.800 -0.141 0.000 2.176 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 77 G C -0.090 174.789 174.900 -0.035 0.000 1.024 77 G CA 0.388 45.438 45.100 -0.083 0.000 0.755 77 G HN 0.507 nan 8.290 nan 0.000 0.507 78 K N -1.169 119.228 120.400 -0.006 0.000 2.482 78 K HA 0.758 5.078 4.320 -0.000 0.000 0.257 78 K C -0.162 176.516 176.600 0.129 0.000 0.969 78 K CA -0.994 55.317 56.287 0.040 0.000 0.842 78 K CB 2.901 35.444 32.500 0.071 0.000 1.359 78 K HN 0.055 nan 8.250 nan 0.000 0.441 82 W N 4.016 125.428 121.300 0.186 0.000 2.719 82 W HA 0.867 5.527 4.660 0.000 0.000 0.352 82 W C -0.312 176.451 176.519 0.408 0.000 1.085 82 W CA -0.806 56.704 57.345 0.276 0.000 1.187 82 W CB 1.577 31.167 29.460 0.218 0.000 1.417 82 W HN 0.367 nan 8.180 nan 0.000 0.557 83 K N 1.172 121.937 120.400 0.608 0.000 2.543 83 K HA 0.188 4.508 4.320 -0.000 0.000 0.255 83 K C -1.335 175.146 176.600 -0.199 0.000 0.934 83 K CA -0.590 55.801 56.287 0.173 0.000 0.810 83 K CB 1.964 34.496 32.500 0.052 0.000 1.315 83 K HN 0.602 nan 8.250 nan 0.000 0.433 84 E N 3.908 123.642 120.200 -0.776 0.000 2.167 84 E HA 0.082 4.432 4.350 -0.000 0.000 0.247 84 E C -1.300 175.045 176.600 -0.425 0.000 0.961 84 E CA -0.192 55.634 56.400 -0.957 0.000 0.797 84 E CB 0.877 29.634 29.700 -1.573 0.000 1.182 84 E HN 0.476 nan 8.360 nan 0.000 0.437 85 E N 3.762 123.816 120.200 -0.243 0.000 2.113 85 E HA 0.163 4.513 4.350 -0.000 0.000 0.273 85 E C -0.465 176.069 176.600 -0.109 0.000 0.924 85 E CA -0.301 56.013 56.400 -0.143 0.000 0.764 85 E CB 0.412 30.058 29.700 -0.091 0.000 1.104 85 E HN 0.531 nan 8.360 nan 0.000 0.406 86 N N 3.339 121.980 118.700 -0.098 0.000 2.901 86 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 86 N C 0.491 175.960 175.510 -0.069 0.000 1.044 86 N CA 1.088 54.096 53.050 -0.069 0.000 0.847 86 N CB -1.272 37.187 38.487 -0.048 0.000 1.127 86 N HN 0.854 nan 8.380 nan 0.000 0.562 87 G N -0.518 108.219 108.800 -0.104 0.000 2.179 87 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 87 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 87 G C -0.076 174.783 174.900 -0.069 0.000 0.990 87 G CA 0.303 45.353 45.100 -0.083 0.000 0.646 87 G HN 0.478 nan 8.290 nan 0.000 0.517 88 R N -1.217 119.226 120.500 -0.096 0.000 2.673 88 R HA 0.502 4.842 4.340 -0.000 0.000 0.281 88 R C -1.126 175.159 176.300 -0.025 0.000 0.991 88 R CA -0.863 55.234 56.100 -0.005 0.000 0.896 88 R CB 1.285 31.613 30.300 0.048 0.000 1.201 88 R HN 0.116 nan 8.270 nan 0.000 0.457 89 W N 1.889 123.251 121.300 0.103 0.000 2.322 89 W HA 0.323 4.983 4.660 -0.000 0.000 0.307 89 W C 0.310 176.933 176.519 0.173 0.000 1.220 89 W CA 0.041 57.483 57.345 0.162 0.000 1.210 89 W CB 1.416 30.997 29.460 0.201 0.000 1.223 89 W HN 0.466 nan 8.180 nan 0.000 0.511 90 S N 2.095 118.013 115.700 0.363 0.000 2.547 90 S HA 0.363 4.833 4.470 -0.000 0.000 0.281 90 S C -0.868 173.771 174.600 0.065 0.000 1.118 90 S CA -1.205 57.109 58.200 0.190 0.000 0.947 90 S CB 1.304 64.553 63.200 0.082 0.000 1.053 90 S HN 0.528 nan 8.310 nan 0.000 0.482 91 Q N 2.527 122.235 119.800 -0.155 0.000 2.301 91 Q HA 0.175 4.515 4.340 -0.000 0.000 0.262 91 Q C 1.318 177.184 176.000 -0.223 0.000 1.168 91 Q CA -0.080 55.470 55.803 -0.423 0.000 0.908 91 Q CB -0.042 28.302 28.738 -0.657 0.000 1.348 91 Q HN 0.856 nan 8.270 nan 0.000 0.441 92 I N -1.205 119.269 120.570 -0.160 0.000 2.617 92 I HA 0.170 4.340 4.170 -0.000 0.000 0.256 92 I C 0.664 176.712 176.117 -0.114 0.000 1.167 92 I CA 0.359 61.589 61.300 -0.116 0.000 1.469 92 I CB 0.207 38.143 38.000 -0.106 0.000 1.098 92 I HN 0.353 nan 8.210 nan 0.000 0.436 93 A N 0.272 123.017 122.820 -0.125 0.000 2.602 93 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 93 A C -1.269 176.291 177.584 -0.040 0.000 1.114 93 A CA -0.450 51.561 52.037 -0.043 0.000 0.683 93 A CB 2.049 21.070 19.000 0.036 0.000 1.281 93 A HN 0.038 nan 8.150 nan 0.000 0.416 94 V N 0.366 120.298 119.914 0.031 0.000 2.777 94 V HA 0.641 4.761 4.120 -0.000 0.000 0.306 94 V C -1.799 174.366 176.094 0.118 0.000 1.112 94 V CA -0.361 61.956 62.300 0.029 0.000 0.917 94 V CB 2.033 33.832 31.823 -0.039 0.000 1.018 94 V HN 1.235 nan 8.190 nan 0.000 0.426 95 H N 5.095 124.169 119.070 0.008 0.000 2.646 95 H HA 0.836 5.392 4.556 -0.000 0.000 0.328 95 H C -0.363 174.944 175.328 -0.034 0.000 0.998 95 H CA 0.268 56.303 56.048 -0.021 0.000 1.225 95 H CB 1.720 31.463 29.762 -0.032 0.000 1.457 95 H HN 0.927 nan 8.280 nan 0.000 0.505 96 A N 4.791 127.356 122.820 -0.424 0.000 2.876 96 A HA 0.418 4.738 4.320 -0.000 0.000 0.309 96 A C -0.042 177.295 177.584 -0.411 0.000 1.168 96 A CA -0.004 51.812 52.037 -0.368 0.000 0.762 96 A CB -0.215 18.690 19.000 -0.158 0.000 1.262 96 A HN 0.730 nan 8.150 nan 0.000 0.435 97 V N -1.943 117.598 119.914 -0.621 0.000 3.502 97 V HA 0.342 4.462 4.120 -0.000 0.000 0.288 97 V C 0.374 176.203 176.094 -0.441 0.000 1.461 97 V CA 0.173 62.177 62.300 -0.493 0.000 1.029 97 V CB -0.830 30.680 31.823 -0.522 0.000 0.843 97 V HN 0.670 nan 8.190 nan 0.000 0.438 98 H N 1.901 120.853 119.070 -0.197 0.000 2.482 98 H HA 0.539 5.095 4.556 -0.000 0.000 0.344 98 H C 0.886 176.139 175.328 -0.125 0.000 1.151 98 H CA 0.511 56.474 56.048 -0.142 0.000 1.300 98 H CB 1.950 31.629 29.762 -0.138 0.000 1.494 98 H HN 0.439 nan 8.280 nan 0.000 0.542 99 S N -0.153 115.566 115.700 0.032 0.000 2.575 99 S HA 0.564 5.034 4.470 -0.000 0.000 0.237 99 S C 0.520 175.083 174.600 -0.061 0.000 0.975 99 S CA -0.108 58.074 58.200 -0.030 0.000 0.960 99 S CB 0.285 63.467 63.200 -0.030 0.000 0.822 99 S HN 0.745 nan 8.310 nan 0.000 0.472 100 A N 0.847 123.625 122.820 -0.070 0.000 2.568 100 A HA 0.800 5.120 4.320 -0.000 0.000 0.291 100 A C -0.196 177.303 177.584 -0.141 0.000 1.159 100 A CA -0.550 51.412 52.037 -0.126 0.000 0.679 100 A CB 0.400 19.337 19.000 -0.106 0.000 1.285 100 A HN 0.317 nan 8.150 nan 0.000 0.428 101 S N -0.680 114.923 115.700 -0.161 0.000 2.558 101 S HA 0.316 4.786 4.470 -0.000 0.000 0.291 101 S C -0.175 174.411 174.600 -0.024 0.000 1.306 101 S CA 0.004 58.175 58.200 -0.047 0.000 1.056 101 S CB -0.130 63.182 63.200 0.188 0.000 0.836 101 S HN 1.137 nan 8.310 nan 0.000 0.504 102 V N 6.096 126.037 119.914 0.045 0.000 2.370 102 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 102 V C 0.594 176.752 176.094 0.107 0.000 1.029 102 V CA -0.650 61.645 62.300 -0.009 0.000 0.870 102 V CB 1.440 33.269 31.823 0.010 0.000 0.984 102 V HN 0.939 nan 8.190 nan 0.000 0.451 103 N N 2.572 121.255 118.700 -0.028 0.000 2.254 103 N HA 0.075 4.815 4.740 -0.000 0.000 0.190 103 N C 0.388 175.875 175.510 -0.037 0.000 1.107 103 N CA 0.307 53.323 53.050 -0.057 0.000 0.869 103 N CB 1.000 39.358 38.487 -0.215 0.000 0.983 103 N HN 0.724 nan 8.380 nan 0.000 0.487 104 S N -0.968 114.701 115.700 -0.053 0.000 2.547 104 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 104 S C -1.291 173.260 174.600 -0.080 0.000 1.150 104 S CA -0.734 57.435 58.200 -0.052 0.000 0.850 104 S CB 2.350 65.501 63.200 -0.080 0.000 1.118 104 S HN -0.151 nan 8.310 nan 0.000 0.461 105 V N 1.577 121.446 119.914 -0.074 0.000 2.891 105 V HA 0.766 4.886 4.120 -0.000 0.000 0.304 105 V C -1.798 174.221 176.094 -0.126 0.000 1.171 105 V CA -0.035 62.186 62.300 -0.131 0.000 0.943 105 V CB 1.844 33.599 31.823 -0.114 0.000 1.037 105 V HN 1.129 nan 8.190 nan 0.000 0.427 106 Q N 4.705 124.412 119.800 -0.155 0.000 2.295 106 Q HA 0.338 4.678 4.340 -0.000 0.000 0.268 106 Q C -1.930 174.130 176.000 0.101 0.000 1.010 106 Q CA -0.602 55.203 55.803 0.002 0.000 0.856 106 Q CB 1.920 30.730 28.738 0.121 0.000 1.349 106 Q HN 0.804 nan 8.270 nan 0.000 0.412 107 W N 2.206 123.640 121.300 0.223 0.000 2.253 107 W HA 0.432 5.092 4.660 -0.000 0.000 0.322 107 W C 0.805 177.301 176.519 -0.039 0.000 1.342 107 W CA -0.242 57.177 57.345 0.122 0.000 1.218 107 W CB 0.779 30.302 29.460 0.105 0.000 1.205 107 W HN 0.669 nan 8.180 nan 0.000 0.551 108 A N 5.495 128.226 122.820 -0.148 0.000 2.325 108 A HA 0.387 4.707 4.320 -0.000 0.000 0.260 108 A C -2.263 174.899 177.584 -0.703 0.000 1.133 108 A CA -1.134 50.167 52.037 -1.227 0.000 0.801 108 A CB -0.550 17.504 19.000 -1.576 0.000 1.092 108 A HN 0.423 nan 8.150 nan 0.000 0.504 109 P HA 0.103 nan 4.420 nan 0.000 0.271 109 P C 0.643 177.687 177.300 -0.426 0.000 1.220 109 P CA 0.079 62.770 63.100 -0.682 0.000 0.768 109 P CB 0.330 31.434 31.700 -0.994 0.000 0.848 110 H N 3.020 122.058 119.070 -0.053 0.000 2.437 110 H HA -0.234 4.322 4.556 0.000 0.000 0.296 110 H C 0.623 176.015 175.328 0.106 0.000 1.121 110 H CA 1.776 57.887 56.048 0.105 0.000 1.255 110 H CB -0.563 29.166 29.762 -0.054 0.000 1.366 110 H HN 0.370 nan 8.280 nan 0.000 0.512 111 E N 0.895 120.914 120.200 -0.301 0.000 2.209 111 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 111 E C 1.962 178.684 176.600 0.203 0.000 0.993 111 E CA 1.316 57.695 56.400 -0.035 0.000 0.819 111 E CB -0.474 29.204 29.700 -0.036 0.000 0.745 111 E HN 0.757 nan 8.360 nan 0.000 0.477 112 Y N -0.495 119.731 120.300 -0.123 0.000 2.516 112 Y HA 0.107 4.657 4.550 0.000 0.000 0.291 112 Y C 1.415 177.288 175.900 -0.045 0.000 1.131 112 Y CA -0.251 57.778 58.100 -0.118 0.000 1.281 112 Y CB 0.329 38.630 38.460 -0.265 0.000 1.013 112 Y HN 0.124 nan 8.280 nan 0.000 0.554 113 G N 0.578 109.505 108.800 0.211 0.000 2.549 113 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.404 113 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.404 113 G C -2.896 171.962 174.900 -0.070 0.000 1.292 113 G CA -0.897 44.339 45.100 0.228 0.000 0.935 113 G HN -0.014 nan 8.290 nan 0.000 0.512 117 L N 5.561 126.751 121.223 -0.054 0.000 2.265 117 L HA 0.848 5.188 4.340 -0.000 0.000 0.289 117 L C -1.142 175.500 176.870 -0.380 0.000 1.033 117 L CA -0.143 54.452 54.840 -0.409 0.000 0.814 117 L CB 1.451 42.975 42.059 -0.892 0.000 1.203 117 L HN 0.363 nan 8.230 nan 0.000 0.423 118 V N 4.355 124.054 119.914 -0.358 0.000 2.656 118 V HA 0.917 5.037 4.120 -0.000 0.000 0.307 118 V C -0.179 175.756 176.094 -0.265 0.000 1.051 118 V CA -0.474 61.696 62.300 -0.217 0.000 0.893 118 V CB 1.537 33.354 31.823 -0.010 0.000 0.999 118 V HN 0.928 nan 8.190 nan 0.000 0.426 119 A N 2.690 125.343 122.820 -0.277 0.000 2.371 119 A HA 0.908 5.228 4.320 -0.000 0.000 0.311 119 A C -0.476 176.884 177.584 -0.373 0.000 1.068 119 A CA -0.473 51.368 52.037 -0.328 0.000 0.744 119 A CB 2.009 20.854 19.000 -0.258 0.000 1.239 119 A HN 0.874 nan 8.150 nan 0.000 0.435 120 S N 0.591 115.998 115.700 -0.488 0.000 2.599 120 S HA 0.511 4.981 4.470 -0.000 0.000 0.287 120 S C 0.733 175.161 174.600 -0.286 0.000 1.105 120 S CA -0.055 57.889 58.200 -0.427 0.000 0.899 120 S CB 1.717 64.514 63.200 -0.672 0.000 1.100 120 S HN 0.739 nan 8.310 nan 0.000 0.482 121 S N 1.700 117.270 115.700 -0.218 0.000 2.595 121 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 121 S C 0.994 175.502 174.600 -0.152 0.000 0.974 121 S CA 0.855 58.940 58.200 -0.192 0.000 0.942 121 S CB -0.457 62.648 63.200 -0.158 0.000 0.766 121 S HN 0.794 nan 8.310 nan 0.000 0.536 122 D N 0.178 120.490 120.400 -0.146 0.000 2.339 122 D HA 0.148 4.788 4.640 -0.000 0.000 0.217 122 D C 1.306 177.565 176.300 -0.068 0.000 1.050 122 D CA 0.719 54.668 54.000 -0.086 0.000 0.856 122 D CB -0.390 40.385 40.800 -0.043 0.000 0.922 122 D HN 0.357 nan 8.370 nan 0.000 0.518 123 G N 0.270 109.013 108.800 -0.094 0.000 2.199 123 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.254 123 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.254 123 G C 0.202 175.085 174.900 -0.027 0.000 0.982 123 G CA 0.308 45.384 45.100 -0.039 0.000 0.632 123 G HN 0.489 nan 8.290 nan 0.000 0.529 124 K N -0.431 119.927 120.400 -0.070 0.000 2.139 124 K HA 0.767 5.087 4.320 -0.000 0.000 0.243 124 K C -0.506 176.012 176.600 -0.137 0.000 0.983 124 K CA -0.854 55.404 56.287 -0.048 0.000 0.890 124 K CB 2.779 35.322 32.500 0.072 0.000 1.090 124 K HN 0.036 nan 8.250 nan 0.000 0.445 125 V N 1.385 121.233 119.914 -0.110 0.000 2.656 125 V HA 0.369 4.489 4.120 -0.000 0.000 0.307 125 V C -0.893 175.159 176.094 -0.070 0.000 1.051 125 V CA -0.593 61.595 62.300 -0.188 0.000 0.893 125 V CB 1.972 33.582 31.823 -0.355 0.000 0.999 125 V HN 0.978 nan 8.190 nan 0.000 0.426 126 S N 3.628 119.315 115.700 -0.021 0.000 2.513 126 S HA 0.851 5.321 4.470 -0.000 0.000 0.299 126 S C -1.080 173.402 174.600 -0.196 0.000 1.087 126 S CA -0.750 57.440 58.200 -0.018 0.000 1.012 126 S CB 1.927 65.222 63.200 0.158 0.000 1.044 126 S HN 0.437 nan 8.310 nan 0.000 0.485 127 V N 2.446 122.237 119.914 -0.205 0.000 2.409 127 V HA 0.574 4.694 4.120 -0.000 0.000 0.291 127 V C -0.689 175.265 176.094 -0.233 0.000 1.020 127 V CA -0.656 61.507 62.300 -0.228 0.000 0.848 127 V CB 1.360 33.091 31.823 -0.154 0.000 0.990 127 V HN 0.840 nan 8.190 nan 0.000 0.430 128 V N 4.306 124.018 119.914 -0.336 0.000 2.444 128 V HA 0.518 4.638 4.120 -0.000 0.000 0.294 128 V C -0.226 175.541 176.094 -0.546 0.000 1.022 128 V CA -0.528 61.460 62.300 -0.519 0.000 0.850 128 V CB 1.773 33.071 31.823 -0.876 0.000 0.992 128 V HN 0.983 nan 8.190 nan 0.000 0.426 129 E N 3.822 123.747 120.200 -0.458 0.000 2.199 129 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 129 E C -1.500 174.856 176.600 -0.406 0.000 0.899 129 E CA -0.713 55.468 56.400 -0.365 0.000 0.772 129 E CB 1.426 31.049 29.700 -0.128 0.000 1.155 129 E HN 0.501 nan 8.360 nan 0.000 0.408 130 F N 3.238 123.189 119.950 0.003 0.000 2.438 130 F HA 0.294 4.821 4.527 -0.000 0.000 0.356 130 F C 1.065 176.871 175.800 0.011 0.000 1.099 130 F CA -0.586 57.418 58.000 0.007 0.000 1.185 130 F CB 0.659 39.674 39.000 0.025 0.000 1.115 130 F HN 0.229 nan 8.300 nan 0.000 0.526 131 K N 1.964 122.454 120.400 0.149 0.000 2.285 131 K HA -0.036 4.284 4.320 -0.000 0.000 0.255 131 K C 1.115 177.776 176.600 0.101 0.000 1.000 131 K CA -0.337 56.007 56.287 0.094 0.000 0.887 131 K CB 0.454 32.993 32.500 0.065 0.000 0.997 131 K HN 0.596 nan 8.250 nan 0.000 0.510 132 E N 1.326 121.568 120.200 0.070 0.000 2.153 132 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 132 E C 1.450 178.080 176.600 0.050 0.000 0.988 132 E CA 1.695 58.131 56.400 0.059 0.000 0.811 132 E CB -0.255 29.471 29.700 0.044 0.000 0.746 132 E HN 0.613 nan 8.360 nan 0.000 0.466 133 N N -1.223 117.506 118.700 0.048 0.000 2.395 133 N HA 0.005 4.745 4.740 -0.000 0.000 0.175 133 N C 1.357 176.892 175.510 0.042 0.000 1.029 133 N CA 1.519 54.591 53.050 0.037 0.000 0.897 133 N CB 0.505 39.011 38.487 0.030 0.000 0.991 133 N HN 0.125 nan 8.380 nan 0.000 0.441 134 G N -0.757 108.082 108.800 0.066 0.000 3.465 134 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.196 134 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.196 134 G C 0.306 175.275 174.900 0.115 0.000 1.170 134 G CA 0.000 45.146 45.100 0.075 0.000 0.887 134 G HN 0.693 nan 8.290 nan 0.000 0.444 135 T N 0.943 115.546 114.554 0.083 0.000 2.716 135 T HA 0.430 4.780 4.350 -0.000 0.000 0.335 135 T C 0.460 175.219 174.700 0.097 0.000 1.081 135 T CA 1.306 63.454 62.100 0.080 0.000 1.073 135 T CB 0.974 69.870 68.868 0.047 0.000 0.993 135 T HN 1.504 nan 8.240 nan 0.000 0.547 136 T N -1.699 112.895 114.554 0.068 0.000 2.812 136 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 136 T C -0.209 174.482 174.700 -0.014 0.000 0.990 136 T CA -0.862 61.242 62.100 0.007 0.000 0.960 136 T CB 1.633 70.485 68.868 -0.027 0.000 0.948 136 T HN 0.660 nan 8.240 nan 0.000 0.438 137 S N 4.744 120.418 115.700 -0.043 0.000 2.217 137 S HA 0.409 4.879 4.470 -0.000 0.000 0.168 137 S C -1.863 172.704 174.600 -0.054 0.000 1.526 137 S CA -1.204 56.979 58.200 -0.029 0.000 1.150 137 S CB -0.411 62.782 63.200 -0.012 0.000 1.158 137 S HN 0.760 nan 8.310 nan 0.000 0.473 138 P HA 0.311 nan 4.420 nan 0.000 0.273 138 P C -0.706 176.574 177.300 -0.033 0.000 1.250 138 P CA -0.555 62.493 63.100 -0.086 0.000 0.793 138 P CB 0.554 32.207 31.700 -0.078 0.000 1.011 139 I N 1.400 121.952 120.570 -0.031 0.000 2.354 139 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 139 I C 0.518 176.633 176.117 -0.003 0.000 0.989 139 I CA -0.943 60.366 61.300 0.015 0.000 1.188 139 I CB 0.638 38.682 38.000 0.073 0.000 1.342 139 I HN 0.265 nan 8.210 nan 0.000 0.457 140 I N 7.144 127.717 120.570 0.006 0.000 2.465 140 I HA 0.520 4.690 4.170 -0.000 0.000 0.291 140 I C -0.448 175.670 176.117 0.002 0.000 1.014 140 I CA -0.833 60.464 61.300 -0.006 0.000 1.093 140 I CB 2.081 40.068 38.000 -0.022 0.000 1.267 140 I HN 0.483 nan 8.210 nan 0.000 0.431 141 I N 1.370 121.920 120.570 -0.033 0.000 2.582 141 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 141 I C -1.062 175.012 176.117 -0.071 0.000 1.066 141 I CA -0.611 60.661 61.300 -0.048 0.000 1.053 141 I CB 1.842 39.778 38.000 -0.106 0.000 1.241 141 I HN 0.244 nan 8.210 nan 0.000 0.421 142 D N 5.087 125.483 120.400 -0.006 0.000 2.358 142 D HA 0.386 5.026 4.640 -0.000 0.000 0.258 142 D C 0.630 176.951 176.300 0.035 0.000 1.223 142 D CA 0.212 54.221 54.000 0.016 0.000 0.886 142 D CB 1.935 42.761 40.800 0.044 0.000 1.120 142 D HN 0.818 nan 8.370 nan 0.000 0.482 143 A N 3.457 126.278 122.820 0.002 0.000 2.108 143 A HA 0.076 4.396 4.320 -0.000 0.000 0.206 143 A C 0.540 178.083 177.584 -0.068 0.000 1.212 143 A CA 0.542 52.610 52.037 0.052 0.000 0.843 143 A CB 0.410 19.354 19.000 -0.094 0.000 0.902 143 A HN 0.588 nan 8.150 nan 0.000 0.477 144 H N -1.937 117.181 119.070 0.081 0.000 3.037 144 H HA 0.552 5.108 4.556 0.000 0.000 0.355 144 H C -0.497 174.831 175.328 0.001 0.000 1.263 144 H CA -0.323 55.752 56.048 0.045 0.000 1.129 144 H CB 1.726 31.490 29.762 0.003 0.000 1.861 144 H HN 0.306 nan 8.280 nan 0.000 0.546 145 A N 1.542 124.439 122.820 0.128 0.000 2.287 145 A HA 0.502 4.822 4.320 -0.000 0.000 0.273 145 A C 1.131 178.724 177.584 0.014 0.000 1.091 145 A CA -0.024 52.047 52.037 0.055 0.000 0.817 145 A CB 0.150 19.179 19.000 0.049 0.000 1.069 145 A HN 0.697 nan 8.150 nan 0.000 0.492 146 I N -1.488 119.067 120.570 -0.025 0.000 4.381 146 I HA -0.304 3.866 4.170 -0.000 0.000 0.070 146 I C 0.827 176.843 176.117 -0.168 0.000 0.586 146 I CA 2.249 63.492 61.300 -0.094 0.000 1.055 146 I CB -2.162 35.766 38.000 -0.120 0.000 0.943 146 I HN 1.933 nan 8.210 nan 0.000 0.171 147 G N 0.287 108.978 108.800 -0.182 0.000 2.384 147 G HA2 0.539 4.499 3.960 -0.000 0.000 0.300 147 G HA3 0.539 4.499 3.960 -0.000 0.000 0.300 147 G C -1.455 173.284 174.900 -0.268 0.000 1.582 147 G CA -0.119 44.845 45.100 -0.227 0.000 0.875 147 G HN 0.377 nan 8.290 nan 0.000 0.628 148 V N 0.973 120.739 119.914 -0.248 0.000 2.370 148 V HA 0.354 4.474 4.120 -0.000 0.000 0.283 148 V C 0.709 176.629 176.094 -0.289 0.000 1.023 148 V CA -0.570 61.553 62.300 -0.295 0.000 0.857 148 V CB 1.284 33.009 31.823 -0.164 0.000 0.985 148 V HN 0.830 nan 8.190 nan 0.000 0.443 149 N N 2.090 120.609 118.700 -0.303 0.000 2.388 149 N HA 0.109 4.849 4.740 -0.000 0.000 0.176 149 N C 0.455 175.855 175.510 -0.183 0.000 1.062 149 N CA 0.189 53.092 53.050 -0.245 0.000 0.895 149 N CB 0.623 38.967 38.487 -0.237 0.000 1.018 149 N HN 0.601 nan 8.380 nan 0.000 0.456 150 S N -0.620 114.980 115.700 -0.167 0.000 2.588 150 S HA 0.782 5.252 4.470 -0.000 0.000 0.269 150 S C -2.083 172.458 174.600 -0.097 0.000 1.157 150 S CA -0.579 57.554 58.200 -0.111 0.000 0.824 150 S CB 1.662 64.822 63.200 -0.066 0.000 1.126 150 S HN 0.113 nan 8.310 nan 0.000 0.464 151 A N 1.916 124.678 122.820 -0.097 0.000 2.512 151 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 151 A C -1.027 176.480 177.584 -0.129 0.000 1.054 151 A CA -0.538 51.421 52.037 -0.131 0.000 0.756 151 A CB 1.310 20.103 19.000 -0.345 0.000 1.293 151 A HN 0.900 nan 8.150 nan 0.000 0.395 152 S N 0.498 116.200 115.700 0.004 0.000 2.570 152 S HA 0.752 5.222 4.470 -0.000 0.000 0.286 152 S C -1.012 173.685 174.600 0.161 0.000 1.099 152 S CA -0.553 57.711 58.200 0.107 0.000 0.913 152 S CB 0.866 64.236 63.200 0.284 0.000 1.085 152 S HN 0.655 nan 8.310 nan 0.000 0.480 153 W N 1.422 122.822 121.300 0.167 0.000 2.313 153 W HA 0.653 5.313 4.660 -0.000 0.000 0.328 153 W C 0.494 176.960 176.519 -0.088 0.000 1.197 153 W CA -0.499 56.907 57.345 0.101 0.000 1.235 153 W CB 0.625 30.080 29.460 -0.008 0.000 1.158 153 W HN 0.790 nan 8.180 nan 0.000 0.578 154 A N 3.850 126.572 122.820 -0.163 0.000 2.340 154 A HA 0.573 4.893 4.320 -0.000 0.000 0.268 154 A C -2.245 175.102 177.584 -0.396 0.000 1.100 154 A CA -1.405 49.949 52.037 -1.138 0.000 0.803 154 A CB -0.290 17.735 19.000 -1.625 0.000 1.043 154 A HN 0.407 nan 8.150 nan 0.000 0.488 155 P HA 0.218 nan 4.420 nan 0.000 0.269 155 P C -0.193 177.103 177.300 -0.007 0.000 1.211 155 P CA 0.302 63.349 63.100 -0.088 0.000 0.781 155 P CB 0.421 32.120 31.700 -0.002 0.000 0.877 156 A N 2.054 124.895 122.820 0.034 0.000 2.425 156 A HA 0.290 4.610 4.320 -0.000 0.000 0.249 156 A C 0.668 178.325 177.584 0.122 0.000 1.084 156 A CA 0.109 52.259 52.037 0.188 0.000 0.781 156 A CB -0.654 18.454 19.000 0.181 0.000 1.019 156 A HN 0.539 nan 8.150 nan 0.000 0.490 171 R N 1.628 122.185 120.500 0.096 0.000 2.229 171 R HA 0.668 5.008 4.340 -0.000 0.000 0.328 171 R C -0.838 175.723 176.300 0.434 0.000 1.009 171 R CA -0.114 56.123 56.100 0.229 0.000 0.864 171 R CB 1.101 31.484 30.300 0.138 0.000 1.085 171 R HN 0.294 nan 8.270 nan 0.000 0.453 172 K N 2.845 123.522 120.400 0.462 0.000 2.443 172 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 172 K C -1.191 175.663 176.600 0.425 0.000 0.972 172 K CA -0.831 55.696 56.287 0.399 0.000 0.833 172 K CB 2.052 34.692 32.500 0.234 0.000 1.317 172 K HN 0.371 nan 8.250 nan 0.000 0.441 173 F N -1.921 118.221 119.950 0.320 0.000 2.641 173 F HA 0.613 5.140 4.527 -0.000 0.000 0.308 173 F C -1.552 174.470 175.800 0.369 0.000 1.105 173 F CA -1.224 56.874 58.000 0.162 0.000 0.964 173 F CB 0.766 39.528 39.000 -0.397 0.000 1.294 173 F HN 0.215 nan 8.300 nan 0.000 0.442 174 V N 2.265 122.577 119.914 0.664 0.000 2.547 174 V HA 0.863 4.983 4.120 -0.000 0.000 0.299 174 V C -0.559 175.775 176.094 0.400 0.000 1.040 174 V CA 0.316 62.883 62.300 0.445 0.000 0.913 174 V CB 1.969 33.921 31.823 0.216 0.000 0.992 174 V HN 1.273 nan 8.190 nan 0.000 0.449 175 T N 2.653 117.443 114.554 0.393 0.000 2.930 175 T HA 0.881 5.231 4.350 -0.000 0.000 0.290 175 T C -0.174 174.651 174.700 0.207 0.000 1.052 175 T CA -0.362 61.941 62.100 0.338 0.000 1.017 175 T CB 1.775 70.992 68.868 0.581 0.000 1.137 175 T HN 1.278 nan 8.240 nan 0.000 0.511 176 G N -0.868 107.918 108.800 -0.023 0.000 2.719 176 G HA2 0.694 4.654 3.960 -0.000 0.000 0.298 176 G HA3 0.694 4.654 3.960 -0.000 0.000 0.298 176 G C -0.530 174.061 174.900 -0.514 0.000 1.433 176 G CA -0.534 44.459 45.100 -0.179 0.000 1.034 176 G HN 1.041 nan 8.290 nan 0.000 0.517 177 G N -0.607 107.806 108.800 -0.646 0.000 2.818 177 G HA2 0.661 4.621 3.960 -0.000 0.000 0.286 177 G HA3 0.661 4.621 3.960 -0.000 0.000 0.286 177 G C 0.572 175.275 174.900 -0.328 0.000 1.364 177 G CA 0.251 44.954 45.100 -0.661 0.000 0.938 177 G HN 1.270 nan 8.290 nan 0.000 0.490 178 A N -0.526 122.060 122.820 -0.391 0.000 2.261 178 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 178 A C 1.240 178.755 177.584 -0.115 0.000 1.223 178 A CA 1.445 53.160 52.037 -0.538 0.000 0.833 178 A CB -0.264 18.142 19.000 -0.990 0.000 0.830 178 A HN 0.545 nan 8.150 nan 0.000 0.483 179 D N -1.751 118.648 120.400 -0.003 0.000 2.363 179 D HA 0.019 4.659 4.640 -0.000 0.000 0.214 179 D C 0.328 176.711 176.300 0.138 0.000 1.093 179 D CA 0.189 54.251 54.000 0.103 0.000 0.837 179 D CB -1.076 39.799 40.800 0.125 0.000 0.948 179 D HN 0.539 nan 8.370 nan 0.000 0.507 180 N N -0.926 117.859 118.700 0.142 0.000 2.965 180 N HA -0.156 4.584 4.740 -0.000 0.000 0.232 180 N C -0.625 174.985 175.510 0.168 0.000 0.913 180 N CA 0.303 53.450 53.050 0.162 0.000 0.981 180 N CB -1.264 37.322 38.487 0.164 0.000 1.077 180 N HN 0.252 nan 8.380 nan 0.000 0.589 181 L N 1.257 122.570 121.223 0.149 0.000 2.360 181 L HA 0.647 4.987 4.340 -0.000 0.000 0.271 181 L C 0.386 177.344 176.870 0.147 0.000 1.057 181 L CA -0.864 54.060 54.840 0.141 0.000 0.803 181 L CB 1.524 43.663 42.059 0.132 0.000 1.207 181 L HN -0.192 nan 8.230 nan 0.000 0.445 182 V N 2.113 122.027 119.914 0.001 0.000 2.459 182 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 182 V C -0.318 175.637 176.094 -0.231 0.000 1.029 182 V CA -0.714 61.509 62.300 -0.128 0.000 0.874 182 V CB 1.848 33.413 31.823 -0.429 0.000 0.985 182 V HN 0.672 nan 8.190 nan 0.000 0.438 183 K N 4.445 124.770 120.400 -0.124 0.000 2.427 183 K HA 0.657 4.977 4.320 -0.000 0.000 0.252 183 K C -1.570 174.838 176.600 -0.319 0.000 0.931 183 K CA -0.698 55.412 56.287 -0.295 0.000 0.793 183 K CB 2.562 34.893 32.500 -0.281 0.000 1.211 183 K HN 0.404 nan 8.250 nan 0.000 0.426 184 I N 1.985 122.244 120.570 -0.519 0.000 2.385 184 I HA 0.360 4.530 4.170 -0.000 0.000 0.294 184 I C -0.999 174.816 176.117 -0.503 0.000 0.988 184 I CA -0.154 60.957 61.300 -0.316 0.000 1.265 184 I CB 0.593 38.456 38.000 -0.229 0.000 1.388 184 I HN 0.422 nan 8.210 nan 0.000 0.480 185 W N 5.421 126.560 121.300 -0.268 0.000 2.761 185 W HA 0.704 5.364 4.660 -0.000 0.000 0.340 185 W C -0.247 176.204 176.519 -0.112 0.000 1.072 185 W CA -0.815 56.317 57.345 -0.355 0.000 1.215 185 W CB 1.278 30.170 29.460 -0.946 0.000 1.420 185 W HN 0.218 nan 8.180 nan 0.000 0.519 186 K N 1.749 122.285 120.400 0.226 0.000 2.422 186 K HA 0.348 4.668 4.320 -0.000 0.000 0.251 186 K C -1.557 175.050 176.600 0.010 0.000 0.933 186 K CA -0.978 55.410 56.287 0.168 0.000 0.798 186 K CB 1.765 34.316 32.500 0.085 0.000 1.238 186 K HN 0.464 nan 8.250 nan 0.000 0.428 187 Y N 3.598 123.637 120.300 -0.434 0.000 2.377 187 Y HA 0.219 4.769 4.550 0.000 0.000 0.330 187 Y C -0.527 175.210 175.900 -0.272 0.000 1.108 187 Y CA -0.259 57.426 58.100 -0.692 0.000 1.308 187 Y CB 0.607 38.541 38.460 -0.877 0.000 1.216 187 Y HN 0.601 nan 8.280 nan 0.000 0.518 188 N N 3.358 121.552 118.700 -0.845 0.000 2.284 188 N HA 0.184 4.924 4.740 -0.000 0.000 0.300 188 N C -0.270 174.732 175.510 -0.847 0.000 1.047 188 N CA -0.182 52.481 53.050 -0.646 0.000 0.821 188 N CB 2.092 40.408 38.487 -0.284 0.000 1.337 188 N HN 0.736 nan 8.380 nan 0.000 0.482 189 S N 2.334 117.699 115.700 -0.558 0.000 2.335 189 S HA -0.089 4.381 4.470 -0.000 0.000 0.217 189 S C 0.515 174.999 174.600 -0.193 0.000 1.032 189 S CA 1.098 59.083 58.200 -0.358 0.000 0.985 189 S CB -0.195 62.883 63.200 -0.202 0.000 0.896 189 S HN 0.680 nan 8.310 nan 0.000 0.445 190 D N 1.170 121.482 120.400 -0.147 0.000 2.407 190 D HA 0.166 4.806 4.640 -0.000 0.000 0.234 190 D C 1.065 177.323 176.300 -0.070 0.000 1.029 190 D CA 0.633 54.583 54.000 -0.084 0.000 0.937 190 D CB -0.023 40.736 40.800 -0.069 0.000 0.882 190 D HN 0.398 nan 8.370 nan 0.000 0.531 191 A N -0.743 122.018 122.820 -0.098 0.000 2.263 191 A HA 0.068 4.388 4.320 -0.000 0.000 0.200 191 A C 0.742 178.326 177.584 0.001 0.000 1.428 191 A CA -0.179 51.831 52.037 -0.044 0.000 1.050 191 A CB 0.497 19.470 19.000 -0.046 0.000 1.226 191 A HN -0.043 nan 8.150 nan 0.000 0.501 192 Q N 0.168 119.949 119.800 -0.033 0.000 2.475 192 Q HA -0.173 4.167 4.340 -0.000 0.000 0.280 192 Q C -0.017 176.197 176.000 0.357 0.000 1.234 192 Q CA 1.576 57.475 55.803 0.161 0.000 0.873 192 Q CB -2.311 26.504 28.738 0.128 0.000 1.256 192 Q HN 0.802 nan 8.270 nan 0.000 0.475 193 T N -2.199 112.583 114.554 0.378 0.000 2.700 193 T HA 0.481 4.831 4.350 -0.000 0.000 0.307 193 T C -1.751 173.206 174.700 0.429 0.000 1.580 193 T CA -0.607 61.767 62.100 0.457 0.000 0.992 193 T CB 0.765 69.795 68.868 0.269 0.000 1.577 193 T HN 0.091 nan 8.240 nan 0.000 0.496 194 Y N 1.559 122.085 120.300 0.377 0.000 2.336 194 Y HA 0.510 5.060 4.550 0.000 0.000 0.335 194 Y C 0.715 176.816 175.900 0.335 0.000 1.046 194 Y CA -0.142 58.162 58.100 0.340 0.000 1.198 194 Y CB 1.029 39.647 38.460 0.264 0.000 1.182 194 Y HN 0.526 nan 8.280 nan 0.000 0.502 195 V N 2.559 122.695 119.914 0.371 0.000 2.769 195 V HA 0.498 4.618 4.120 -0.000 0.000 0.312 195 V C -0.538 175.631 176.094 0.124 0.000 1.058 195 V CA -1.506 60.967 62.300 0.288 0.000 0.952 195 V CB 1.754 33.632 31.823 0.092 0.000 1.019 195 V HN 0.573 nan 8.190 nan 0.000 0.445 196 L N 2.633 123.755 121.223 -0.169 0.000 2.562 196 L HA 0.231 4.571 4.340 -0.000 0.000 0.271 196 L C 1.173 177.813 176.870 -0.384 0.000 1.167 196 L CA 1.072 55.498 54.840 -0.690 0.000 0.917 196 L CB -0.033 41.619 42.059 -0.678 0.000 1.187 196 L HN 1.064 nan 8.230 nan 0.000 0.482 197 E N 1.817 121.784 120.200 -0.388 0.000 2.244 197 E HA 0.151 4.501 4.350 -0.000 0.000 0.196 197 E C -0.396 176.097 176.600 -0.177 0.000 0.939 197 E CA 0.249 56.535 56.400 -0.190 0.000 0.884 197 E CB 0.523 30.179 29.700 -0.074 0.000 0.850 197 E HN 0.708 nan 8.360 nan 0.000 0.481 198 S N -0.375 115.156 115.700 -0.283 0.000 2.533 198 S HA 0.345 4.815 4.470 -0.000 0.000 0.271 198 S C -1.113 173.271 174.600 -0.360 0.000 1.143 198 S CA -0.777 57.283 58.200 -0.233 0.000 0.891 198 S CB 2.114 65.245 63.200 -0.114 0.000 1.105 198 S HN -0.008 nan 8.310 nan 0.000 0.468 199 T N 3.273 117.661 114.554 -0.277 0.000 2.842 199 T HA 0.445 4.795 4.350 -0.000 0.000 0.308 199 T C -0.467 174.085 174.700 -0.247 0.000 1.041 199 T CA -0.421 61.514 62.100 -0.276 0.000 0.964 199 T CB 0.028 68.776 68.868 -0.199 0.000 0.972 199 T HN 0.389 nan 8.240 nan 0.000 0.460 200 L N 3.694 124.686 121.223 -0.384 0.000 2.257 200 L HA 0.468 4.808 4.340 -0.000 0.000 0.290 200 L C 0.568 177.340 176.870 -0.163 0.000 1.044 200 L CA -0.571 53.995 54.840 -0.457 0.000 0.810 200 L CB 0.864 42.109 42.059 -1.356 0.000 1.193 200 L HN 0.506 nan 8.230 nan 0.000 0.425 201 E N 2.008 122.253 120.200 0.075 0.000 2.175 201 E HA 0.524 4.874 4.350 -0.000 0.000 0.278 201 E C 0.467 177.216 176.600 0.248 0.000 0.969 201 E CA -0.148 56.336 56.400 0.140 0.000 0.796 201 E CB 2.062 31.809 29.700 0.078 0.000 1.104 201 E HN 0.850 nan 8.360 nan 0.000 0.395 202 G N 2.806 111.698 108.800 0.153 0.000 4.476 202 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.169 202 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.169 202 G C -0.113 174.676 174.900 -0.185 0.000 0.802 202 G CA -0.358 44.725 45.100 -0.029 0.000 0.782 202 G HN 0.446 nan 8.290 nan 0.000 0.461 203 H N 0.773 119.907 119.070 0.106 0.000 2.567 203 H HA 0.594 5.150 4.556 -0.000 0.000 0.345 203 H C 0.407 175.754 175.328 0.031 0.000 1.169 203 H CA 0.347 56.425 56.048 0.049 0.000 1.227 203 H CB 2.080 31.876 29.762 0.057 0.000 1.607 203 H HN 0.141 nan 8.280 nan 0.000 0.534 204 S N 0.135 115.922 115.700 0.145 0.000 2.663 204 S HA 0.193 4.663 4.470 -0.000 0.000 0.243 204 S C 0.021 174.633 174.600 0.019 0.000 1.009 204 S CA -0.468 57.769 58.200 0.062 0.000 0.988 204 S CB 0.622 63.836 63.200 0.024 0.000 0.896 204 S HN 0.558 nan 8.310 nan 0.000 0.502 205 D N -0.266 120.150 120.400 0.026 0.000 2.653 205 D HA 0.256 4.896 4.640 -0.000 0.000 0.258 205 D C -1.116 175.211 176.300 0.045 0.000 1.252 205 D CA -0.489 53.474 54.000 -0.062 0.000 0.777 205 D CB 0.784 41.464 40.800 -0.201 0.000 1.339 205 D HN 0.004 nan 8.370 nan 0.000 0.422 206 W N 0.722 121.944 121.300 -0.129 0.000 2.579 206 W HA 0.068 4.728 4.660 -0.000 0.000 0.335 206 W C 0.267 176.633 176.519 -0.255 0.000 1.143 206 W CA -0.418 56.826 57.345 -0.168 0.000 1.323 206 W CB -0.567 28.787 29.460 -0.176 0.000 1.161 206 W HN -0.049 nan 8.180 nan 0.000 0.567 207 V N 6.256 126.154 119.914 -0.026 0.000 2.383 207 V HA 0.217 4.337 4.120 -0.000 0.000 0.275 207 V C 1.299 177.293 176.094 -0.167 0.000 1.036 207 V CA -0.689 61.505 62.300 -0.177 0.000 0.889 207 V CB 1.263 33.019 31.823 -0.112 0.000 0.985 207 V HN 0.457 nan 8.190 nan 0.000 0.459 208 R N 1.928 122.303 120.500 -0.208 0.000 2.112 208 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 208 R C 0.073 176.311 176.300 -0.104 0.000 1.080 208 R CA 0.507 56.512 56.100 -0.159 0.000 0.996 208 R CB 0.185 30.343 30.300 -0.236 0.000 0.902 208 R HN 0.753 nan 8.270 nan 0.000 0.449 209 D N -0.854 119.482 120.400 -0.106 0.000 2.602 209 D HA 0.323 4.963 4.640 -0.000 0.000 0.236 209 D C -1.532 174.753 176.300 -0.025 0.000 1.209 209 D CA -0.564 53.406 54.000 -0.051 0.000 0.831 209 D CB 2.445 43.229 40.800 -0.026 0.000 1.478 209 D HN -0.152 nan 8.370 nan 0.000 0.438 210 V N -0.811 119.117 119.914 0.024 0.000 2.808 210 V HA 1.005 5.125 4.120 -0.000 0.000 0.308 210 V C -1.184 175.002 176.094 0.153 0.000 1.099 210 V CA -0.866 61.481 62.300 0.079 0.000 0.920 210 V CB 1.246 33.106 31.823 0.062 0.000 1.014 210 V HN 0.787 nan 8.190 nan 0.000 0.425 211 A N 4.631 127.597 122.820 0.242 0.000 2.375 211 A HA 0.701 5.021 4.320 -0.000 0.000 0.295 211 A C -1.272 176.702 177.584 0.649 0.000 1.066 211 A CA -0.386 51.894 52.037 0.405 0.000 0.722 211 A CB 1.475 20.662 19.000 0.312 0.000 1.206 211 A HN 1.216 nan 8.150 nan 0.000 0.435 212 W N 3.597 125.132 121.300 0.391 0.000 2.332 212 W HA 0.439 5.099 4.660 -0.000 0.000 0.306 212 W C 0.364 176.994 176.519 0.185 0.000 1.149 212 W CA -0.364 57.163 57.345 0.304 0.000 1.271 212 W CB 1.592 31.205 29.460 0.256 0.000 1.243 212 W HN 0.713 nan 8.180 nan 0.000 0.459 213 S N 7.340 123.103 115.700 0.106 0.000 2.549 213 S HA 0.075 4.545 4.470 -0.000 0.000 0.286 213 S C -0.795 173.882 174.600 0.128 0.000 1.314 213 S CA -0.765 57.175 58.200 -0.434 0.000 1.062 213 S CB 1.147 63.572 63.200 -1.291 0.000 0.865 213 S HN 0.453 nan 8.310 nan 0.000 0.498 214 P HA 0.002 nan 4.420 nan 0.000 0.231 214 P C 0.664 178.034 177.300 0.117 0.000 1.168 214 P CA 0.247 63.433 63.100 0.143 0.000 0.779 214 P CB -0.479 31.319 31.700 0.163 0.000 0.844 215 T N 0.460 115.058 114.554 0.074 0.000 2.872 215 T HA -0.031 4.319 4.350 -0.000 0.000 0.292 215 T C 1.206 175.983 174.700 0.127 0.000 1.036 215 T CA 0.210 62.357 62.100 0.078 0.000 1.136 215 T CB 0.121 69.006 68.868 0.028 0.000 1.052 215 T HN -0.204 nan 8.240 nan 0.000 0.512 216 V N 6.016 125.996 119.914 0.111 0.000 3.647 216 V HA 0.212 4.332 4.120 -0.000 0.000 0.279 216 V C 1.376 177.538 176.094 0.114 0.000 1.314 216 V CA 0.090 62.457 62.300 0.111 0.000 1.125 216 V CB -0.676 31.201 31.823 0.090 0.000 0.907 216 V HN 0.712 nan 8.190 nan 0.000 0.434 217 L N 0.099 121.396 121.223 0.123 0.000 2.492 217 L HA 0.053 4.393 4.340 -0.000 0.000 0.280 217 L C 1.777 178.724 176.870 0.128 0.000 1.240 217 L CA -0.000 54.913 54.840 0.122 0.000 0.831 217 L CB 0.219 42.362 42.059 0.140 0.000 1.100 217 L HN 0.185 nan 8.230 nan 0.000 0.505 218 L N 0.375 121.654 121.223 0.094 0.000 1.997 218 L HA -0.233 4.107 4.340 -0.000 0.000 0.227 218 L C 1.597 178.502 176.870 0.058 0.000 1.087 218 L CA 1.512 56.391 54.840 0.065 0.000 0.797 218 L CB -0.602 41.481 42.059 0.040 0.000 0.902 218 L HN 0.607 nan 8.230 nan 0.000 0.441 219 R N 0.851 121.384 120.500 0.055 0.000 2.442 219 R HA 0.128 4.468 4.340 -0.000 0.000 0.291 219 R C -0.449 175.862 176.300 0.017 0.000 1.069 219 R CA -0.080 55.996 56.100 -0.041 0.000 1.022 219 R CB 0.704 30.928 30.300 -0.127 0.000 0.976 219 R HN 0.083 nan 8.270 nan 0.000 0.443 220 S N 2.714 118.379 115.700 -0.059 0.000 2.554 220 S HA 0.380 4.850 4.470 -0.000 0.000 0.278 220 S C -1.186 173.406 174.600 -0.013 0.000 1.242 220 S CA -0.341 57.951 58.200 0.153 0.000 1.051 220 S CB 0.680 64.042 63.200 0.269 0.000 0.986 220 S HN 0.445 nan 8.310 nan 0.000 0.502 224 S N 0.710 116.564 115.700 0.257 0.000 2.513 224 S HA 0.858 5.328 4.470 -0.000 0.000 0.299 224 S C -0.787 173.875 174.600 0.103 0.000 1.087 224 S CA -0.770 57.576 58.200 0.243 0.000 1.012 224 S CB 1.797 65.306 63.200 0.515 0.000 1.044 224 S HN 1.575 nan 8.310 nan 0.000 0.485 225 V N 1.881 121.745 119.914 -0.084 0.000 2.680 225 V HA 0.846 4.966 4.120 -0.000 0.000 0.309 225 V C -0.193 175.649 176.094 -0.420 0.000 1.052 225 V CA -0.239 61.915 62.300 -0.243 0.000 0.908 225 V CB 2.139 33.824 31.823 -0.230 0.000 1.001 225 V HN 1.106 nan 8.190 nan 0.000 0.431 226 S N 2.356 117.741 115.700 -0.524 0.000 2.627 226 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 226 S C 0.300 174.628 174.600 -0.454 0.000 1.127 226 S CA -0.407 57.454 58.200 -0.566 0.000 0.863 226 S CB 2.109 64.769 63.200 -0.899 0.000 1.121 226 S HN 0.759 nan 8.310 nan 0.000 0.479 227 Q N 1.010 120.575 119.800 -0.392 0.000 2.437 227 Q HA -0.056 4.284 4.340 -0.000 0.000 0.210 227 Q C 0.787 176.608 176.000 -0.298 0.000 0.972 227 Q CA 2.202 57.767 55.803 -0.395 0.000 0.903 227 Q CB -0.169 28.368 28.738 -0.336 0.000 0.967 227 Q HN 0.766 nan 8.270 nan 0.000 0.486 228 D N -1.362 118.901 120.400 -0.229 0.000 2.349 228 D HA -0.048 4.592 4.640 -0.000 0.000 0.224 228 D C -0.171 176.072 176.300 -0.095 0.000 1.029 228 D CA 0.039 53.959 54.000 -0.132 0.000 0.879 228 D CB -0.030 40.743 40.800 -0.044 0.000 0.906 228 D HN 0.246 nan 8.370 nan 0.000 0.528 229 R N -1.298 119.116 120.500 -0.143 0.000 3.872 229 R HA -0.123 4.217 4.340 -0.000 0.000 0.341 229 R C -0.445 175.870 176.300 0.024 0.000 1.172 229 R CA 1.135 57.191 56.100 -0.072 0.000 0.901 229 R CB -3.036 27.262 30.300 -0.004 0.000 1.422 229 R HN 0.570 nan 8.270 nan 0.000 0.523 230 T N -3.577 110.966 114.554 -0.020 0.000 2.916 230 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 230 T C -0.217 174.473 174.700 -0.017 0.000 1.055 230 T CA -0.614 61.520 62.100 0.056 0.000 1.009 230 T CB 2.723 71.643 68.868 0.087 0.000 1.118 230 T HN 0.276 nan 8.240 nan 0.000 0.497 231 C N 2.679 121.948 119.300 -0.053 0.000 2.408 231 C HA 0.823 5.283 4.460 -0.000 0.000 0.321 231 C C -0.762 174.134 174.990 -0.158 0.000 1.245 231 C CA -0.831 58.099 59.018 -0.147 0.000 1.523 231 C CB -1.014 26.518 27.740 -0.347 0.000 2.178 231 C HN 0.920 nan 8.230 nan 0.000 0.488 232 I N 5.976 126.461 120.570 -0.141 0.000 2.433 232 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 232 I C -0.735 175.161 176.117 -0.369 0.000 1.001 232 I CA -0.482 60.589 61.300 -0.381 0.000 1.119 232 I CB 1.765 39.348 38.000 -0.696 0.000 1.289 232 I HN 0.467 nan 8.210 nan 0.000 0.438 233 I N 5.484 125.838 120.570 -0.359 0.000 2.312 233 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 233 I C -0.961 175.115 176.117 -0.068 0.000 1.008 233 I CA -0.134 61.109 61.300 -0.095 0.000 1.226 233 I CB 0.478 38.460 38.000 -0.030 0.000 1.371 233 I HN 0.338 nan 8.210 nan 0.000 0.468 234 W N 5.571 126.951 121.300 0.134 0.000 2.361 234 W HA 0.627 5.287 4.660 -0.000 0.000 0.309 234 W C 0.244 176.933 176.519 0.283 0.000 1.122 234 W CA -0.497 56.951 57.345 0.173 0.000 1.208 234 W CB 1.411 30.884 29.460 0.021 0.000 1.246 234 W HN 0.474 nan 8.180 nan 0.000 0.490 235 T N 0.071 114.871 114.554 0.409 0.000 2.907 235 T HA 0.592 4.942 4.350 -0.000 0.000 0.292 235 T C -1.058 173.544 174.700 -0.163 0.000 1.043 235 T CA -1.102 61.026 62.100 0.046 0.000 1.003 235 T CB 2.209 70.959 68.868 -0.196 0.000 1.084 235 T HN 0.473 nan 8.240 nan 0.000 0.483 236 Q N 0.956 120.459 119.800 -0.495 0.000 2.350 236 Q HA 0.246 4.586 4.340 -0.000 0.000 0.255 236 Q C -0.504 175.250 176.000 -0.410 0.000 0.951 236 Q CA -0.634 54.757 55.803 -0.686 0.000 0.751 236 Q CB 1.462 29.314 28.738 -1.477 0.000 1.296 236 Q HN 0.690 nan 8.270 nan 0.000 0.453 237 D N 2.437 122.671 120.400 -0.276 0.000 2.149 237 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 237 D C 0.213 176.430 176.300 -0.138 0.000 0.990 237 D CA 1.595 55.493 54.000 -0.171 0.000 0.839 237 D CB 0.247 40.975 40.800 -0.120 0.000 0.948 237 D HN 0.748 nan 8.370 nan 0.000 0.460 238 N N -1.509 117.092 118.700 -0.165 0.000 3.356 238 N HA 0.022 4.762 4.740 -0.000 0.000 0.246 238 N C 0.028 175.459 175.510 -0.131 0.000 1.480 238 N CA -0.534 52.449 53.050 -0.112 0.000 0.877 238 N CB 1.104 39.551 38.487 -0.067 0.000 1.431 238 N HN -0.246 nan 8.380 nan 0.000 0.500 239 E N 0.194 120.349 120.200 -0.075 0.000 2.219 239 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 239 E C 1.047 177.605 176.600 -0.071 0.000 0.998 239 E CA 1.659 58.024 56.400 -0.059 0.000 0.818 239 E CB -0.138 29.550 29.700 -0.019 0.000 0.741 239 E HN 0.489 nan 8.360 nan 0.000 0.477 240 Q N 0.086 119.844 119.800 -0.071 0.000 2.398 240 Q HA 0.078 4.418 4.340 -0.000 0.000 0.204 240 Q C 0.861 176.811 176.000 -0.083 0.000 0.932 240 Q CA 0.278 56.043 55.803 -0.063 0.000 0.916 240 Q CB 0.661 29.372 28.738 -0.046 0.000 1.024 240 Q HN 0.119 nan 8.270 nan 0.000 0.504 241 G N 2.125 110.850 108.800 -0.126 0.000 2.448 241 G HA2 0.369 4.329 3.960 -0.000 0.000 0.285 241 G HA3 0.369 4.329 3.960 -0.000 0.000 0.285 241 G C -2.457 172.327 174.900 -0.193 0.000 1.176 241 G CA -0.944 44.069 45.100 -0.146 0.000 0.852 241 G HN -0.050 nan 8.290 nan 0.000 0.530 242 P HA 0.213 nan 4.420 nan 0.000 0.279 242 P C -1.058 176.169 177.300 -0.121 0.000 1.276 242 P CA -0.879 62.172 63.100 -0.081 0.000 0.801 242 P CB 1.216 32.922 31.700 0.009 0.000 1.127 243 W N 1.114 122.436 121.300 0.037 0.000 2.437 243 W HA 0.287 4.947 4.660 -0.000 0.000 0.312 243 W C 0.678 177.315 176.519 0.197 0.000 1.242 243 W CA -0.157 57.248 57.345 0.100 0.000 1.340 243 W CB 0.475 29.974 29.460 0.065 0.000 1.327 243 W HN 0.072 nan 8.180 nan 0.000 0.476 244 K N 3.368 123.953 120.400 0.309 0.000 2.205 244 K HA 0.191 4.511 4.320 -0.000 0.000 0.279 244 K C 0.092 176.761 176.600 0.115 0.000 1.027 244 K CA -0.802 55.592 56.287 0.178 0.000 0.932 244 K CB 1.112 33.650 32.500 0.063 0.000 1.032 244 K HN 0.236 nan 8.250 nan 0.000 0.466 245 K N 2.153 122.506 120.400 -0.079 0.000 2.227 245 K HA 0.165 4.485 4.320 -0.000 0.000 0.280 245 K C -1.126 175.303 176.600 -0.284 0.000 1.041 245 K CA -0.097 55.914 56.287 -0.460 0.000 0.905 245 K CB 0.907 33.068 32.500 -0.564 0.000 1.068 245 K HN 0.439 nan 8.250 nan 0.000 0.470 246 T N 5.428 119.801 114.554 -0.302 0.000 2.985 246 T HA 0.247 4.597 4.350 -0.000 0.000 0.315 246 T C -0.246 174.357 174.700 -0.161 0.000 1.001 246 T CA -0.642 61.385 62.100 -0.120 0.000 1.016 246 T CB 0.473 69.386 68.868 0.074 0.000 0.993 246 T HN 0.533 nan 8.240 nan 0.000 0.454 247 L N 3.598 124.728 121.223 -0.156 0.000 2.540 247 L HA 0.052 4.392 4.340 -0.000 0.000 0.276 247 L C 1.686 178.481 176.870 -0.125 0.000 1.212 247 L CA -0.341 54.405 54.840 -0.156 0.000 0.893 247 L CB 0.412 42.405 42.059 -0.111 0.000 1.138 247 L HN 0.562 nan 8.230 nan 0.000 0.491 248 L N 3.843 124.930 121.223 -0.227 0.000 2.079 248 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 248 L C 0.849 177.586 176.870 -0.222 0.000 1.081 248 L CA 1.819 56.448 54.840 -0.352 0.000 0.752 248 L CB -0.343 41.360 42.059 -0.594 0.000 0.896 248 L HN 0.737 nan 8.230 nan 0.000 0.433 249 K N -2.787 117.517 120.400 -0.160 0.000 2.551 249 K HA 0.254 4.574 4.320 -0.000 0.000 0.269 249 K C 0.290 176.843 176.600 -0.078 0.000 0.949 249 K CA -0.590 55.635 56.287 -0.103 0.000 0.849 249 K CB 0.961 33.354 32.500 -0.179 0.000 1.411 249 K HN -0.131 nan 8.250 nan 0.000 0.432 250 E N 0.608 120.781 120.200 -0.046 0.000 2.153 250 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 250 E C -0.531 176.036 176.600 -0.055 0.000 0.988 250 E CA 1.358 57.733 56.400 -0.042 0.000 0.811 250 E CB 0.146 29.832 29.700 -0.022 0.000 0.746 250 E HN 0.483 nan 8.360 nan 0.000 0.466 251 E N 0.669 120.819 120.200 -0.082 0.000 2.214 251 E HA 0.218 4.568 4.350 -0.000 0.000 0.274 251 E C -0.560 175.976 176.600 -0.106 0.000 0.977 251 E CA -0.456 55.893 56.400 -0.085 0.000 0.827 251 E CB 1.205 30.849 29.700 -0.092 0.000 1.130 251 E HN -0.085 nan 8.360 nan 0.000 0.394 252 K N 1.112 121.483 120.400 -0.049 0.000 2.230 252 K HA 0.174 4.494 4.320 -0.000 0.000 0.253 252 K C -0.342 176.259 176.600 0.001 0.000 1.008 252 K CA -0.042 56.255 56.287 0.016 0.000 0.910 252 K CB 0.333 32.847 32.500 0.024 0.000 0.994 252 K HN 0.306 nan 8.250 nan 0.000 0.495 253 F N 1.799 121.728 119.950 -0.034 0.000 2.370 253 F HA 0.118 4.645 4.527 -0.000 0.000 0.319 253 F C -0.782 175.013 175.800 -0.008 0.000 1.129 253 F CA -1.695 56.300 58.000 -0.009 0.000 1.109 253 F CB 0.335 39.326 39.000 -0.016 0.000 1.262 253 F HN 0.485 nan 8.300 nan 0.000 0.534 254 P HA -0.150 nan 4.420 nan 0.000 0.215 254 P C -0.042 177.319 177.300 0.101 0.000 1.153 254 P CA 1.601 64.773 63.100 0.121 0.000 0.853 254 P CB 0.464 32.234 31.700 0.117 0.000 0.788 255 D N -1.722 118.750 120.400 0.120 0.000 2.585 255 D HA 0.228 4.868 4.640 -0.000 0.000 0.254 255 D C -0.572 175.720 176.300 -0.013 0.000 1.067 255 D CA -0.935 53.104 54.000 0.066 0.000 1.090 255 D CB 2.599 43.462 40.800 0.106 0.000 1.408 255 D HN -0.344 nan 8.370 nan 0.000 0.554 256 V N 1.472 121.330 119.914 -0.092 0.000 2.788 256 V HA 0.038 4.158 4.120 -0.000 0.000 0.307 256 V C 0.444 176.244 176.094 -0.490 0.000 1.069 256 V CA 0.321 62.403 62.300 -0.363 0.000 1.173 256 V CB 0.339 31.809 31.823 -0.588 0.000 0.925 256 V HN 0.278 nan 8.190 nan 0.000 0.492 257 L N 4.074 124.952 121.223 -0.575 0.000 2.312 257 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 257 L C 0.125 176.626 176.870 -0.615 0.000 1.070 257 L CA 0.046 54.591 54.840 -0.492 0.000 0.805 257 L CB 1.301 43.071 42.059 -0.482 0.000 1.174 257 L HN 0.764 nan 8.230 nan 0.000 0.434 258 W N 1.110 122.315 121.300 -0.158 0.000 2.904 258 W HA 0.260 4.920 4.660 -0.000 0.000 0.265 258 W C 0.564 177.012 176.519 -0.119 0.000 1.138 258 W CA -0.283 56.986 57.345 -0.127 0.000 1.455 258 W CB 0.645 30.045 29.460 -0.099 0.000 0.924 258 W HN 0.267 nan 8.180 nan 0.000 0.619 259 R N 0.142 120.691 120.500 0.081 0.000 2.739 259 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 259 R C -1.184 175.078 176.300 -0.063 0.000 1.010 259 R CA -0.820 55.293 56.100 0.021 0.000 0.897 259 R CB 1.370 31.704 30.300 0.057 0.000 1.236 259 R HN -0.156 nan 8.270 nan 0.000 0.466 260 A N 0.287 123.058 122.820 -0.082 0.000 2.486 260 A HA 0.721 5.041 4.320 -0.000 0.000 0.300 260 A C -1.186 176.305 177.584 -0.155 0.000 1.048 260 A CA -0.570 51.355 52.037 -0.187 0.000 0.696 260 A CB 2.130 20.979 19.000 -0.252 0.000 1.278 260 A HN 0.483 nan 8.150 nan 0.000 0.405 261 S N 0.533 116.096 115.700 -0.228 0.000 2.572 261 S HA 0.641 5.111 4.470 -0.000 0.000 0.274 261 S C -1.877 172.648 174.600 -0.125 0.000 1.150 261 S CA -0.337 57.810 58.200 -0.088 0.000 0.944 261 S CB 0.483 63.698 63.200 0.026 0.000 1.071 261 S HN 0.595 nan 8.310 nan 0.000 0.479 262 W N 3.374 124.756 121.300 0.136 0.000 2.438 262 W HA 0.515 5.175 4.660 -0.000 0.000 0.324 262 W C 0.894 177.494 176.519 0.135 0.000 1.119 262 W CA -0.613 56.818 57.345 0.143 0.000 1.221 262 W CB 1.276 30.839 29.460 0.173 0.000 1.253 262 W HN 0.741 nan 8.180 nan 0.000 0.555 263 S N 1.791 117.724 115.700 0.389 0.000 2.600 263 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 263 S C 0.693 175.436 174.600 0.239 0.000 1.325 263 S CA -0.582 57.770 58.200 0.253 0.000 1.002 263 S CB 0.712 64.035 63.200 0.206 0.000 0.921 263 S HN 0.568 nan 8.310 nan 0.000 0.554 264 L N 0.311 121.635 121.223 0.169 0.000 2.376 264 L HA 0.150 4.490 4.340 -0.000 0.000 0.219 264 L C 1.280 178.222 176.870 0.121 0.000 1.133 264 L CA 0.543 55.469 54.840 0.143 0.000 0.816 264 L CB -0.395 41.725 42.059 0.102 0.000 0.933 264 L HN 0.758 nan 8.230 nan 0.000 0.449 265 S N -1.364 114.406 115.700 0.117 0.000 2.536 265 S HA 0.562 5.032 4.470 -0.000 0.000 0.271 265 S C 0.294 174.957 174.600 0.104 0.000 1.134 265 S CA 0.090 58.347 58.200 0.096 0.000 0.897 265 S CB 1.793 65.036 63.200 0.072 0.000 1.094 265 S HN 0.383 nan 8.310 nan 0.000 0.473 266 G N 3.430 112.283 108.800 0.089 0.000 2.194 266 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 266 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 266 G C 0.288 175.259 174.900 0.119 0.000 0.987 266 G CA 0.383 45.538 45.100 0.091 0.000 0.635 266 G HN 1.723 nan 8.290 nan 0.000 0.520 267 N N -1.212 117.574 118.700 0.144 0.000 2.671 267 N HA -0.121 4.619 4.740 -0.000 0.000 0.261 267 N C -0.137 175.656 175.510 0.471 0.000 1.053 267 N CA 1.057 54.227 53.050 0.200 0.000 0.732 267 N CB -0.930 37.497 38.487 -0.100 0.000 0.887 267 N HN 1.099 nan 8.380 nan 0.000 0.546 268 V N 1.632 121.826 119.914 0.467 0.000 2.435 268 V HA 0.520 4.640 4.120 -0.000 0.000 0.290 268 V C 0.457 176.776 176.094 0.375 0.000 1.030 268 V CA -0.871 61.681 62.300 0.420 0.000 0.881 268 V CB 1.565 33.541 31.823 0.255 0.000 0.983 268 V HN 0.341 nan 8.190 nan 0.000 0.445 269 L N 4.693 126.049 121.223 0.221 0.000 2.295 269 L HA 0.833 5.173 4.340 -0.000 0.000 0.285 269 L C 0.312 177.180 176.870 -0.004 0.000 1.035 269 L CA -0.016 54.704 54.840 -0.201 0.000 0.806 269 L CB 1.313 42.961 42.059 -0.685 0.000 1.214 269 L HN 0.754 nan 8.230 nan 0.000 0.426 270 A N 5.769 128.541 122.820 -0.080 0.000 2.273 270 A HA 0.583 4.903 4.320 -0.000 0.000 0.320 270 A C -1.061 176.508 177.584 -0.025 0.000 1.358 270 A CA -0.470 51.573 52.037 0.011 0.000 0.910 270 A CB 0.367 19.377 19.000 0.017 0.000 1.159 270 A HN 0.665 nan 8.150 nan 0.000 0.526 271 L N 2.557 123.820 121.223 0.067 0.000 2.289 271 L HA 0.571 4.911 4.340 -0.000 0.000 0.285 271 L C 0.035 176.912 176.870 0.010 0.000 1.049 271 L CA 0.473 55.307 54.840 -0.011 0.000 0.804 271 L CB 1.780 43.845 42.059 0.010 0.000 1.195 271 L HN 0.491 nan 8.230 nan 0.000 0.428 272 S N 3.266 118.951 115.700 -0.024 0.000 2.474 272 S HA 0.751 5.221 4.470 -0.000 0.000 0.321 272 S C 0.153 174.788 174.600 0.058 0.000 1.080 272 S CA -0.487 57.734 58.200 0.036 0.000 1.106 272 S CB 1.157 64.396 63.200 0.065 0.000 0.984 272 S HN 0.903 nan 8.310 nan 0.000 0.464 273 G N 1.435 110.280 108.800 0.076 0.000 2.511 273 G HA2 0.537 4.497 3.960 -0.000 0.000 0.316 273 G HA3 0.537 4.497 3.960 -0.000 0.000 0.316 273 G C 0.914 175.970 174.900 0.260 0.000 1.210 273 G CA -0.495 44.669 45.100 0.107 0.000 0.969 273 G HN 0.701 nan 8.290 nan 0.000 0.492 274 G N -0.289 108.689 108.800 0.297 0.000 2.430 274 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.216 274 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.216 274 G C 1.089 176.091 174.900 0.171 0.000 1.146 274 G CA 1.210 46.524 45.100 0.357 0.000 0.793 274 G HN 0.654 nan 8.290 nan 0.000 0.537 275 D N 0.045 120.529 120.400 0.139 0.000 2.379 275 D HA -0.054 4.586 4.640 -0.000 0.000 0.243 275 D C 1.033 177.381 176.300 0.079 0.000 1.088 275 D CA 0.175 54.235 54.000 0.100 0.000 0.925 275 D CB -0.937 39.927 40.800 0.106 0.000 0.888 275 D HN 0.295 nan 8.370 nan 0.000 0.529 276 N N -1.376 117.370 118.700 0.078 0.000 2.713 276 N HA -0.271 4.469 4.740 -0.000 0.000 0.251 276 N C -0.665 174.876 175.510 0.052 0.000 1.117 276 N CA 1.164 54.242 53.050 0.047 0.000 0.770 276 N CB -0.699 37.801 38.487 0.022 0.000 1.137 276 N HN 0.283 nan 8.380 nan 0.000 0.566 277 K N -0.305 120.141 120.400 0.078 0.000 2.110 277 K HA 0.647 4.967 4.320 -0.000 0.000 0.263 277 K C -1.018 175.633 176.600 0.086 0.000 0.975 277 K CA -0.650 55.685 56.287 0.080 0.000 0.895 277 K CB 1.462 34.025 32.500 0.105 0.000 1.060 277 K HN -0.021 nan 8.250 nan 0.000 0.448 278 V N 3.690 123.646 119.914 0.069 0.000 2.444 278 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 278 V C -0.669 175.463 176.094 0.063 0.000 1.022 278 V CA -0.768 61.573 62.300 0.068 0.000 0.850 278 V CB 1.448 33.294 31.823 0.039 0.000 0.992 278 V HN 0.991 nan 8.190 nan 0.000 0.426 279 T N 3.688 118.314 114.554 0.120 0.000 2.829 279 T HA 0.808 5.158 4.350 -0.000 0.000 0.280 279 T C -0.731 173.922 174.700 -0.077 0.000 0.999 279 T CA -0.693 61.411 62.100 0.007 0.000 0.983 279 T CB 1.500 70.487 68.868 0.198 0.000 0.968 279 T HN 0.318 nan 8.240 nan 0.000 0.446 280 L N 2.486 123.505 121.223 -0.341 0.000 2.317 280 L HA 0.717 5.057 4.340 -0.000 0.000 0.281 280 L C -1.038 175.592 176.870 -0.400 0.000 1.024 280 L CA -0.925 53.804 54.840 -0.185 0.000 0.810 280 L CB 1.221 43.235 42.059 -0.075 0.000 1.240 280 L HN 0.696 nan 8.230 nan 0.000 0.427 281 W N 2.296 123.665 121.300 0.114 0.000 2.950 281 W HA 0.671 5.331 4.660 0.001 0.000 0.340 281 W C -0.611 176.148 176.519 0.400 0.000 1.139 281 W CA -0.774 56.714 57.345 0.238 0.000 1.188 281 W CB 1.556 31.155 29.460 0.231 0.000 1.426 281 W HN 0.310 nan 8.180 nan 0.000 0.531 282 K N 0.089 120.899 120.400 0.683 0.000 2.482 282 K HA 0.624 4.944 4.320 -0.000 0.000 0.257 282 K C -1.137 175.544 176.600 0.136 0.000 0.969 282 K CA -0.997 55.573 56.287 0.472 0.000 0.842 282 K CB 2.827 35.459 32.500 0.220 0.000 1.359 282 K HN 0.508 nan 8.250 nan 0.000 0.441 283 E N 1.365 121.290 120.200 -0.459 0.000 2.313 283 E HA 0.117 4.467 4.350 -0.000 0.000 0.272 283 E C -0.881 175.509 176.600 -0.351 0.000 1.038 283 E CA -0.615 55.246 56.400 -0.897 0.000 0.863 283 E CB 0.857 29.853 29.700 -1.173 0.000 1.060 283 E HN 0.694 nan 8.360 nan 0.000 0.402 284 N N 2.470 121.003 118.700 -0.279 0.000 2.619 284 N HA 0.149 4.889 4.740 -0.000 0.000 0.294 284 N C 0.750 176.198 175.510 -0.102 0.000 1.279 284 N CA -0.672 52.301 53.050 -0.127 0.000 0.867 284 N CB 0.413 38.863 38.487 -0.062 0.000 1.329 284 N HN 0.496 nan 8.380 nan 0.000 0.557 285 L N -0.603 120.587 121.223 -0.055 0.000 2.103 285 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 285 L C 1.559 178.407 176.870 -0.036 0.000 1.080 285 L CA 1.609 56.428 54.840 -0.036 0.000 0.764 285 L CB -0.358 41.689 42.059 -0.020 0.000 0.890 285 L HN 0.635 nan 8.230 nan 0.000 0.435 286 E N -0.564 119.613 120.200 -0.038 0.000 2.418 286 E HA -0.052 4.298 4.350 -0.000 0.000 0.197 286 E C 1.655 178.233 176.600 -0.036 0.000 1.026 286 E CA 0.896 57.280 56.400 -0.027 0.000 0.862 286 E CB 0.009 29.700 29.700 -0.014 0.000 0.799 286 E HN 0.582 nan 8.360 nan 0.000 0.518 287 G N 1.354 110.107 108.800 -0.079 0.000 2.157 287 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.239 287 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.239 287 G C 0.240 175.067 174.900 -0.121 0.000 0.982 287 G CA 0.371 45.419 45.100 -0.086 0.000 0.650 287 G HN 0.252 nan 8.290 nan 0.000 0.527 288 K N -1.000 119.324 120.400 -0.126 0.000 2.139 288 K HA 0.608 4.928 4.320 -0.000 0.000 0.243 288 K C -0.424 176.074 176.600 -0.170 0.000 0.983 288 K CA -0.896 55.369 56.287 -0.037 0.000 0.890 288 K CB 1.064 33.596 32.500 0.053 0.000 1.090 288 K HN 0.126 nan 8.250 nan 0.000 0.445 289 W N 1.452 122.829 121.300 0.129 0.000 2.448 289 W HA 0.297 4.957 4.660 -0.000 0.000 0.339 289 W C 0.090 176.787 176.519 0.296 0.000 1.124 289 W CA -0.221 57.251 57.345 0.211 0.000 1.262 289 W CB 0.893 30.466 29.460 0.188 0.000 1.251 289 W HN 0.576 nan 8.180 nan 0.000 0.597 290 E N 0.306 120.854 120.200 0.579 0.000 2.430 290 E HA 0.437 4.787 4.350 -0.000 0.000 0.279 290 E C -2.904 173.880 176.600 0.305 0.000 1.003 290 E CA -2.604 54.051 56.400 0.426 0.000 0.801 290 E CB 1.689 31.508 29.700 0.198 0.000 1.313 290 E HN -0.063 nan 8.360 nan 0.000 0.459 291 P HA 0.024 nan 4.420 nan 0.000 0.261 291 P C -0.806 176.443 177.300 -0.086 0.000 1.183 291 P CA 0.611 63.553 63.100 -0.262 0.000 0.761 291 P CB 0.621 32.159 31.700 -0.269 0.000 0.785 292 A N 0.000 122.770 122.820 -0.083 0.000 2.254 292 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 292 A CA 0.000 52.040 52.037 0.005 0.000 0.836 292 A CB 0.000 19.041 19.000 0.068 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486