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 1q3k_1_F DATA FIRST_RESID 2 DATA SEQUENCE SKSVFVGELT WKEYEARVAA GDCVLMLPVG ALEQHGHHMC MNVDVLLPTA DATA SEQUENCE VCQRVAERIG ALVLPGLQYG YKSQQKSGGG NHFPGTTSLD GATLTGTVQD DATA SEQUENCE IIRELARHGV RRLVLMNGHY ENSMFIVEGI DLALRELRYA GIHDFKVVVL DATA SEQUENCE SYWDFVKDPA VIQRLYPEGF LGWDIEHGGV FETSLMLALY PDLVDLERVV DATA SEQUENCE DHPPATFPPY DVFPVDPART PAPGTLSSAK TASREKGELI LEVCVQGIAD DATA SEQUENCE AIGQEFPPT 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 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.209 58.200 0.015 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 K N 2.987 123.397 120.400 0.016 0.000 2.034 3 K HA 0.110 4.253 4.320 -0.295 0.000 0.225 3 K C 0.433 177.049 176.600 0.028 0.000 1.190 3 K CA 0.060 56.356 56.287 0.015 0.000 1.152 3 K CB -0.020 32.482 32.500 0.003 0.000 1.300 3 K HN 0.514 nan 8.250 nan 0.000 0.268 4 S N 0.546 116.277 115.700 0.053 0.000 2.584 4 S HA 0.141 4.434 4.470 -0.295 0.000 0.273 4 S C 1.354 175.979 174.600 0.042 0.000 1.311 4 S CA -0.755 57.501 58.200 0.094 0.000 1.034 4 S CB 0.940 64.240 63.200 0.167 0.000 0.939 4 S HN 0.335 nan 8.310 nan 0.000 0.513 5 V N 2.025 121.912 119.914 -0.045 0.000 3.608 5 V HA 0.433 4.376 4.120 -0.295 0.000 0.269 5 V C 0.007 175.958 176.094 -0.238 0.000 1.245 5 V CA 0.086 62.275 62.300 -0.185 0.000 1.138 5 V CB -1.189 30.446 31.823 -0.313 0.000 0.841 5 V HN 0.650 nan 8.190 nan 0.000 0.451 6 F N 0.238 120.198 119.950 0.015 0.000 2.404 6 F HA 0.486 4.835 4.527 -0.296 0.000 0.358 6 F C 1.497 177.302 175.800 0.009 0.000 1.120 6 F CA -0.257 57.750 58.000 0.011 0.000 1.144 6 F CB 1.427 40.431 39.000 0.006 0.000 1.133 6 F HN -0.211 nan 8.300 nan 0.000 0.495 7 V N 3.341 123.342 119.914 0.144 0.000 2.380 7 V HA -0.307 3.636 4.120 -0.295 0.000 0.251 7 V C 2.340 178.456 176.094 0.036 0.000 1.063 7 V CA 2.390 64.718 62.300 0.048 0.000 1.055 7 V CB -1.102 30.680 31.823 -0.068 0.000 0.657 7 V HN 1.065 nan 8.190 nan 0.000 0.455 8 G N -0.849 107.995 108.800 0.073 0.000 2.535 8 G HA2 -0.168 3.615 3.960 -0.295 0.000 0.218 8 G HA3 -0.168 3.615 3.960 -0.295 0.000 0.218 8 G C 1.239 176.164 174.900 0.042 0.000 1.122 8 G CA 0.539 45.662 45.100 0.038 0.000 0.769 8 G HN 0.635 nan 8.290 nan 0.000 0.549 9 E N -0.623 119.626 120.200 0.081 0.000 2.498 9 E HA 0.260 4.433 4.350 -0.295 0.000 0.203 9 E C 0.333 176.972 176.600 0.065 0.000 1.013 9 E CA -0.303 56.138 56.400 0.067 0.000 0.927 9 E CB 0.514 30.268 29.700 0.091 0.000 1.012 9 E HN 0.326 nan 8.360 nan 0.000 0.482 10 L N 0.935 122.199 121.223 0.068 0.000 2.365 10 L HA 0.335 4.498 4.340 -0.295 0.000 0.267 10 L C 0.899 177.807 176.870 0.064 0.000 1.033 10 L CA -0.855 54.024 54.840 0.065 0.000 0.802 10 L CB 1.255 43.369 42.059 0.092 0.000 1.267 10 L HN -0.019 nan 8.230 nan 0.000 0.457 11 T N -3.598 110.986 114.554 0.050 0.000 2.847 11 T HA 0.065 4.238 4.350 -0.295 0.000 0.279 11 T C 1.163 175.937 174.700 0.123 0.000 0.984 11 T CA -0.664 61.469 62.100 0.054 0.000 0.988 11 T CB 0.922 69.761 68.868 -0.047 0.000 1.040 11 T HN 0.823 nan 8.240 nan 0.000 0.528 12 W N 0.798 122.117 121.300 0.032 0.000 2.363 12 W HA -0.038 4.445 4.660 -0.296 0.000 0.296 12 W C 1.041 177.604 176.519 0.074 0.000 1.212 12 W CA 0.634 58.013 57.345 0.055 0.000 1.260 12 W CB -0.776 28.700 29.460 0.026 0.000 1.131 12 W HN 0.457 nan 8.180 nan 0.000 0.530 13 K N 1.392 121.446 120.400 -0.577 0.000 2.097 13 K HA -0.135 4.008 4.320 -0.295 0.000 0.206 13 K C 1.829 178.302 176.600 -0.212 0.000 1.049 13 K CA 1.901 57.826 56.287 -0.603 0.000 0.933 13 K CB -0.624 31.462 32.500 -0.690 0.000 0.717 13 K HN 0.428 nan 8.250 nan 0.000 0.442 14 E N -0.200 119.936 120.200 -0.107 0.000 2.047 14 E HA -0.202 3.971 4.350 -0.295 0.000 0.191 14 E C 2.029 178.650 176.600 0.035 0.000 0.987 14 E CA 0.997 57.378 56.400 -0.032 0.000 0.799 14 E CB -0.351 29.349 29.700 -0.001 0.000 0.752 14 E HN 0.261 nan 8.360 nan 0.000 0.449 15 Y N 2.238 122.528 120.300 -0.018 0.000 2.145 15 Y HA -0.259 4.114 4.550 -0.296 0.000 0.286 15 Y C 2.295 178.196 175.900 0.002 0.000 1.145 15 Y CA 2.049 60.149 58.100 0.001 0.000 1.148 15 Y CB -0.248 38.223 38.460 0.018 0.000 0.981 15 Y HN 0.008 nan 8.280 nan 0.000 0.507 16 E N 0.020 120.194 120.200 -0.044 0.000 2.070 16 E HA -0.289 3.884 4.350 -0.295 0.000 0.197 16 E C 2.268 178.779 176.600 -0.149 0.000 1.004 16 E CA 1.453 57.792 56.400 -0.101 0.000 0.805 16 E CB -0.408 29.354 29.700 0.104 0.000 0.744 16 E HN 0.567 nan 8.360 nan 0.000 0.451 17 A N 1.335 124.088 122.820 -0.113 0.000 1.877 17 A HA -0.184 3.959 4.320 -0.295 0.000 0.216 17 A C 2.179 179.691 177.584 -0.120 0.000 1.186 17 A CA 1.427 53.403 52.037 -0.102 0.000 0.620 17 A CB -0.477 18.471 19.000 -0.086 0.000 0.822 17 A HN 0.145 nan 8.150 nan 0.000 0.443 18 R N -0.463 119.953 120.500 -0.140 0.000 2.096 18 R HA -0.075 4.088 4.340 -0.295 0.000 0.235 18 R C 2.068 178.253 176.300 -0.191 0.000 1.127 18 R CA 1.394 57.410 56.100 -0.139 0.000 0.968 18 R CB -1.216 29.022 30.300 -0.102 0.000 0.861 18 R HN 0.449 nan 8.270 nan 0.000 0.440 19 V N 0.840 120.571 119.914 -0.304 0.000 2.407 19 V HA -0.106 3.836 4.120 -0.295 0.000 0.245 19 V C 2.409 178.405 176.094 -0.165 0.000 1.041 19 V CA 1.598 63.729 62.300 -0.282 0.000 1.040 19 V CB -0.662 30.907 31.823 -0.423 0.000 0.671 19 V HN 0.286 nan 8.190 nan 0.000 0.455 20 A N 0.038 122.776 122.820 -0.138 0.000 2.067 20 A HA -0.006 4.137 4.320 -0.295 0.000 0.219 20 A C 2.266 179.808 177.584 -0.070 0.000 1.158 20 A CA 1.523 53.511 52.037 -0.082 0.000 0.661 20 A CB -0.546 18.417 19.000 -0.061 0.000 0.801 20 A HN 0.559 nan 8.150 nan 0.000 0.452 21 A N -1.031 121.740 122.820 -0.081 0.000 2.216 21 A HA 0.410 4.553 4.320 -0.295 0.000 0.214 21 A C 1.449 178.997 177.584 -0.060 0.000 1.160 21 A CA 1.253 53.252 52.037 -0.064 0.000 0.725 21 A CB -1.230 17.730 19.000 -0.065 0.000 0.784 21 A HN 2.133 nan 8.150 nan 0.000 0.472 22 G N 0.032 108.790 108.800 -0.070 0.000 2.721 22 G HA2 0.218 4.001 3.960 -0.295 0.000 0.686 22 G HA3 0.218 4.001 3.960 -0.295 0.000 0.686 22 G C -0.236 174.617 174.900 -0.078 0.000 1.236 22 G CA 0.206 45.267 45.100 -0.065 0.000 0.786 22 G HN 1.841 nan 8.290 nan 0.000 0.616 23 D N -2.946 117.401 120.400 -0.088 0.000 2.733 23 D HA -0.166 4.297 4.640 -0.295 0.000 0.232 23 D C 0.557 176.770 176.300 -0.145 0.000 1.161 23 D CA 1.348 55.282 54.000 -0.109 0.000 0.653 23 D CB -1.918 38.846 40.800 -0.059 0.000 1.052 23 D HN 1.587 nan 8.370 nan 0.000 0.424 24 C N 0.671 119.876 119.300 -0.159 0.000 2.629 24 C HA 0.470 4.752 4.460 -0.295 0.000 0.410 24 C C 0.614 175.468 174.990 -0.227 0.000 1.339 24 C CA -0.533 58.390 59.018 -0.158 0.000 1.810 24 C CB -0.109 27.546 27.740 -0.143 0.000 2.549 24 C HN 0.348 nan 8.230 nan 0.000 0.589 25 V N 8.363 128.148 119.914 -0.214 0.000 2.407 25 V HA 0.380 4.323 4.120 -0.295 0.000 0.278 25 V C 0.143 176.147 176.094 -0.149 0.000 1.037 25 V CA -0.426 61.702 62.300 -0.288 0.000 0.900 25 V CB 1.194 32.870 31.823 -0.244 0.000 0.983 25 V HN 0.662 nan 8.190 nan 0.000 0.459 26 L N 5.969 127.110 121.223 -0.136 0.000 2.331 26 L HA 0.654 4.816 4.340 -0.295 0.000 0.275 26 L C -0.218 176.648 176.870 -0.007 0.000 1.022 26 L CA -0.241 54.586 54.840 -0.021 0.000 0.812 26 L CB 1.808 43.896 42.059 0.048 0.000 1.257 26 L HN 0.607 nan 8.230 nan 0.000 0.435 27 M N 4.709 124.318 119.600 0.015 0.000 2.259 27 M HA 0.396 4.699 4.480 -0.295 0.000 0.304 27 M C -1.172 175.156 176.300 0.045 0.000 1.019 27 M CA -0.762 54.553 55.300 0.025 0.000 0.922 27 M CB 2.735 35.331 32.600 -0.007 0.000 1.600 27 M HN 0.208 nan 8.290 nan 0.000 0.433 28 L N 5.946 127.207 121.223 0.063 0.000 2.318 28 L HA 0.627 4.790 4.340 -0.295 0.000 0.277 28 L C -2.662 174.254 176.870 0.077 0.000 1.008 28 L CA -1.643 53.241 54.840 0.075 0.000 0.846 28 L CB 1.323 43.431 42.059 0.082 0.000 1.220 28 L HN 0.301 nan 8.230 nan 0.000 0.423 29 P HA 0.207 nan 4.420 nan 0.000 0.271 29 P C -1.212 176.148 177.300 0.099 0.000 1.220 29 P CA -0.088 63.065 63.100 0.089 0.000 0.768 29 P CB 1.048 32.801 31.700 0.089 0.000 0.848 30 V N 3.731 123.718 119.914 0.121 0.000 2.380 30 V HA 0.640 4.583 4.120 -0.295 0.000 0.286 30 V C 0.717 176.921 176.094 0.183 0.000 1.015 30 V CA -0.070 62.314 62.300 0.140 0.000 0.834 30 V CB 1.127 33.035 31.823 0.142 0.000 1.009 30 V HN 0.785 nan 8.190 nan 0.000 0.428 31 G N 3.011 111.900 108.800 0.148 0.000 3.286 31 G HA2 0.980 4.762 3.960 -0.295 0.000 0.166 31 G HA3 0.980 4.762 3.960 -0.295 0.000 0.166 31 G C -0.605 174.331 174.900 0.060 0.000 1.155 31 G CA -0.114 45.079 45.100 0.155 0.000 0.871 31 G HN 1.215 nan 8.290 nan 0.000 0.637 32 A N -1.774 121.014 122.820 -0.053 0.000 2.586 32 A HA 0.573 4.716 4.320 -0.295 0.000 0.291 32 A C -2.189 175.284 177.584 -0.184 0.000 1.062 32 A CA -0.476 51.440 52.037 -0.202 0.000 0.666 32 A CB 1.335 19.982 19.000 -0.589 0.000 1.281 32 A HN 1.442 nan 8.150 nan 0.000 0.421 33 L N 1.213 122.314 121.223 -0.204 0.000 2.301 33 L HA 0.741 4.904 4.340 -0.295 0.000 0.278 33 L C -0.166 176.675 176.870 -0.047 0.000 1.022 33 L CA 0.316 55.061 54.840 -0.159 0.000 0.854 33 L CB 0.530 42.449 42.059 -0.234 0.000 1.226 33 L HN 0.779 nan 8.230 nan 0.000 0.429 34 E N 2.524 122.750 120.200 0.043 0.000 2.331 34 E HA 0.347 4.520 4.350 -0.295 0.000 0.275 34 E C -1.262 175.471 176.600 0.221 0.000 0.895 34 E CA -0.873 55.594 56.400 0.112 0.000 0.753 34 E CB 1.527 31.307 29.700 0.134 0.000 1.216 34 E HN 0.627 nan 8.360 nan 0.000 0.434 35 Q N 2.058 121.906 119.800 0.080 0.000 2.304 35 Q HA 0.046 4.209 4.340 -0.295 0.000 0.301 35 Q C -1.048 174.942 176.000 -0.018 0.000 1.063 35 Q CA 0.931 56.746 55.803 0.019 0.000 0.947 35 Q CB 0.339 28.987 28.738 -0.150 0.000 1.201 35 Q HN 0.521 nan 8.270 nan 0.000 0.389 36 H N 1.962 120.966 119.070 -0.111 0.000 2.716 36 H HA 0.482 4.859 4.556 -0.298 0.000 0.230 36 H C 0.221 175.414 175.328 -0.225 0.000 1.401 36 H CA 0.401 56.304 56.048 -0.241 0.000 1.168 36 H CB 0.654 30.270 29.762 -0.244 0.000 1.935 36 H HN 1.125 nan 8.280 nan 0.000 0.538 37 G N -0.330 108.444 108.800 -0.045 0.000 2.750 37 G HA2 -0.297 3.486 3.960 -0.295 0.000 0.228 37 G HA3 -0.297 3.486 3.960 -0.295 0.000 0.228 37 G C 0.426 175.481 174.900 0.259 0.000 1.367 37 G CA -0.046 45.131 45.100 0.128 0.000 0.871 37 G HN 0.686 nan 8.290 nan 0.000 0.560 38 H N 0.376 119.547 119.070 0.168 0.000 2.551 38 H HA 0.005 4.384 4.556 -0.294 0.000 0.266 38 H C 2.008 177.420 175.328 0.139 0.000 0.977 38 H CA 0.950 57.075 56.048 0.127 0.000 1.163 38 H CB 0.180 30.017 29.762 0.125 0.000 1.381 38 H HN 0.661 nan 8.280 nan 0.000 0.581 39 H N -1.101 118.059 119.070 0.149 0.000 2.740 39 H HA 0.263 4.640 4.556 -0.298 0.000 0.265 39 H C 0.463 175.829 175.328 0.062 0.000 0.978 39 H CA -0.093 56.009 56.048 0.091 0.000 1.198 39 H CB 0.518 30.321 29.762 0.068 0.000 1.467 39 H HN 0.157 nan 8.280 nan 0.000 0.511 40 M N 1.177 120.529 119.600 -0.412 0.000 2.690 40 M HA 0.346 4.649 4.480 -0.295 0.000 0.302 40 M C 0.001 176.209 176.300 -0.154 0.000 1.234 40 M CA -1.063 54.068 55.300 -0.282 0.000 0.853 40 M CB 3.122 35.491 32.600 -0.384 0.000 1.748 40 M HN 0.221 nan 8.290 nan 0.000 0.469 41 C N -0.281 118.940 119.300 -0.132 0.000 2.633 41 C HA 0.374 4.657 4.460 -0.295 0.000 0.345 41 C C 1.283 176.196 174.990 -0.129 0.000 1.384 41 C CA -0.562 58.390 59.018 -0.110 0.000 2.418 41 C CB -0.040 27.630 27.740 -0.116 0.000 2.425 41 C HN 0.995 nan 8.230 nan 0.000 0.705 42 M N 1.790 121.332 119.600 -0.095 0.000 2.428 42 M HA 0.056 4.359 4.480 -0.295 0.000 0.239 42 M C 1.176 177.400 176.300 -0.128 0.000 1.121 42 M CA 0.359 55.625 55.300 -0.057 0.000 1.019 42 M CB -0.519 32.077 32.600 -0.007 0.000 1.485 42 M HN 0.931 nan 8.290 nan 0.000 0.484 43 N N 0.076 118.665 118.700 -0.186 0.000 2.270 43 N HA 0.009 4.572 4.740 -0.295 0.000 0.198 43 N C 0.998 176.371 175.510 -0.227 0.000 1.117 43 N CA 0.053 52.983 53.050 -0.200 0.000 0.845 43 N CB -0.719 37.648 38.487 -0.201 0.000 0.980 43 N HN 0.020 nan 8.380 nan 0.000 0.486 44 V N 1.123 120.842 119.914 -0.325 0.000 2.250 44 V HA -0.317 3.625 4.120 -0.295 0.000 0.253 44 V C 1.396 177.421 176.094 -0.115 0.000 1.065 44 V CA 2.375 64.487 62.300 -0.314 0.000 1.039 44 V CB -0.575 30.882 31.823 -0.610 0.000 0.647 44 V HN 0.302 nan 8.190 nan 0.000 0.446 45 D N -0.806 119.572 120.400 -0.036 0.000 2.350 45 D HA -0.074 4.389 4.640 -0.295 0.000 0.216 45 D C 1.804 178.190 176.300 0.144 0.000 0.968 45 D CA 0.764 54.882 54.000 0.197 0.000 0.894 45 D CB 0.028 41.019 40.800 0.317 0.000 0.909 45 D HN 0.390 nan 8.370 nan 0.000 0.520 46 V N -0.050 119.874 119.914 0.017 0.000 2.581 46 V HA -0.018 3.925 4.120 -0.295 0.000 0.240 46 V C 2.462 178.541 176.094 -0.025 0.000 1.054 46 V CA 0.404 62.702 62.300 -0.004 0.000 1.076 46 V CB -0.117 31.660 31.823 -0.075 0.000 0.748 46 V HN 0.149 nan 8.190 nan 0.000 0.474 47 L N -0.339 120.823 121.223 -0.100 0.000 2.012 47 L HA -0.192 3.971 4.340 -0.295 0.000 0.210 47 L C 2.460 179.308 176.870 -0.036 0.000 1.073 47 L CA 1.694 56.444 54.840 -0.150 0.000 0.748 47 L CB -0.539 41.288 42.059 -0.386 0.000 0.891 47 L HN 0.301 nan 8.230 nan 0.000 0.431 48 L N -0.033 121.174 121.223 -0.026 0.000 1.955 48 L HA -0.174 3.988 4.340 -0.295 0.000 0.213 48 L C -0.083 176.656 176.870 -0.219 0.000 1.072 48 L CA 1.685 56.476 54.840 -0.083 0.000 0.755 48 L CB -2.207 39.839 42.059 -0.021 0.000 0.888 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 P HA -0.122 nan 4.420 nan 0.000 0.220 49 P C 1.466 178.745 177.300 -0.035 0.000 1.148 49 P CA 1.455 64.480 63.100 -0.125 0.000 0.803 49 P CB -0.125 31.643 31.700 0.112 0.000 0.782 50 T N 0.184 114.751 114.554 0.022 0.000 2.777 50 T HA -0.051 4.122 4.350 -0.295 0.000 0.266 50 T C 2.089 176.855 174.700 0.110 0.000 1.040 50 T CA 1.682 63.839 62.100 0.096 0.000 1.141 50 T CB -0.696 68.249 68.868 0.128 0.000 0.868 50 T HN 0.093 nan 8.240 nan 0.000 0.444 51 A N 0.955 123.826 122.820 0.085 0.000 1.898 51 A HA -0.016 4.127 4.320 -0.295 0.000 0.216 51 A C 2.560 180.138 177.584 -0.011 0.000 1.181 51 A CA 1.202 53.290 52.037 0.086 0.000 0.620 51 A CB -0.931 18.142 19.000 0.122 0.000 0.819 51 A HN 0.351 nan 8.150 nan 0.000 0.442 52 V N -0.812 119.051 119.914 -0.086 0.000 2.407 52 V HA -0.311 3.632 4.120 -0.295 0.000 0.248 52 V C 2.635 178.675 176.094 -0.090 0.000 1.055 52 V CA 1.930 64.161 62.300 -0.115 0.000 1.049 52 V CB -1.179 30.524 31.823 -0.199 0.000 0.662 52 V HN 0.709 nan 8.190 nan 0.000 0.455 53 C N -0.528 118.728 119.300 -0.072 0.000 2.432 53 C HA -0.220 4.063 4.460 -0.295 0.000 0.277 53 C C 2.882 177.791 174.990 -0.135 0.000 1.249 53 C CA 1.632 60.600 59.018 -0.083 0.000 1.725 53 C CB -0.961 26.749 27.740 -0.050 0.000 2.028 53 C HN 0.690 nan 8.230 nan 0.000 0.477 54 Q N 0.588 120.302 119.800 -0.142 0.000 2.077 54 Q HA -0.245 3.918 4.340 -0.295 0.000 0.206 54 Q C 2.353 178.264 176.000 -0.148 0.000 0.989 54 Q CA 1.855 57.518 55.803 -0.233 0.000 0.853 54 Q CB -0.144 28.555 28.738 -0.066 0.000 0.907 54 Q HN 0.628 nan 8.270 nan 0.000 0.418 55 R N -0.566 119.883 120.500 -0.085 0.000 2.075 55 R HA -0.072 4.090 4.340 -0.295 0.000 0.232 55 R C 2.400 178.655 176.300 -0.075 0.000 1.126 55 R CA 1.358 57.416 56.100 -0.069 0.000 0.963 55 R CB -0.243 30.026 30.300 -0.052 0.000 0.858 55 R HN 0.144 nan 8.270 nan 0.000 0.435 56 V N 1.186 121.050 119.914 -0.084 0.000 2.343 56 V HA -0.246 3.697 4.120 -0.295 0.000 0.247 56 V C 2.440 178.488 176.094 -0.077 0.000 1.051 56 V CA 2.004 64.256 62.300 -0.079 0.000 1.036 56 V CB -0.710 31.058 31.823 -0.091 0.000 0.654 56 V HN 0.419 nan 8.190 nan 0.000 0.451 57 A N -0.425 122.332 122.820 -0.104 0.000 1.933 57 A HA -0.259 3.884 4.320 -0.295 0.000 0.218 57 A C 2.163 179.689 177.584 -0.097 0.000 1.175 57 A CA 1.960 53.930 52.037 -0.112 0.000 0.628 57 A CB -0.475 18.419 19.000 -0.177 0.000 0.814 57 A HN 0.632 nan 8.150 nan 0.000 0.444 58 E N -0.689 119.452 120.200 -0.099 0.000 2.110 58 E HA -0.156 4.017 4.350 -0.295 0.000 0.193 58 E C 2.345 178.915 176.600 -0.049 0.000 0.988 58 E CA 0.878 57.236 56.400 -0.071 0.000 0.804 58 E CB -0.105 29.558 29.700 -0.062 0.000 0.745 58 E HN 0.440 nan 8.360 nan 0.000 0.458 59 R N 0.516 120.988 120.500 -0.046 0.000 2.073 59 R HA -0.046 4.117 4.340 -0.295 0.000 0.229 59 R C 2.436 178.720 176.300 -0.027 0.000 1.120 59 R CA 1.137 57.217 56.100 -0.032 0.000 0.967 59 R CB -0.285 29.997 30.300 -0.030 0.000 0.862 59 R HN 0.363 nan 8.270 nan 0.000 0.436 60 I N -3.356 117.196 120.570 -0.030 0.000 3.956 60 I HA 0.378 4.371 4.170 -0.295 0.000 0.333 60 I C 0.542 176.644 176.117 -0.026 0.000 1.302 60 I CA 0.398 61.687 61.300 -0.020 0.000 1.122 60 I CB 0.553 38.548 38.000 -0.008 0.000 1.013 60 I HN 0.149 nan 8.210 nan 0.000 0.405 61 G N 1.924 110.701 108.800 -0.037 0.000 2.225 61 G HA2 -0.121 3.662 3.960 -0.295 0.000 0.264 61 G HA3 -0.121 3.662 3.960 -0.295 0.000 0.264 61 G C 0.160 175.032 174.900 -0.047 0.000 1.060 61 G CA 0.137 45.213 45.100 -0.040 0.000 0.833 61 G HN 0.936 nan 8.290 nan 0.000 0.498 62 A N -0.908 121.879 122.820 -0.057 0.000 2.261 62 A HA 0.958 5.101 4.320 -0.295 0.000 0.323 62 A C 0.168 177.712 177.584 -0.066 0.000 1.107 62 A CA -0.683 51.317 52.037 -0.061 0.000 0.883 62 A CB 1.078 20.043 19.000 -0.059 0.000 1.251 62 A HN 0.857 nan 8.150 nan 0.000 0.502 63 L N 0.169 121.366 121.223 -0.044 0.000 2.346 63 L HA 0.557 4.720 4.340 -0.295 0.000 0.274 63 L C -1.031 175.812 176.870 -0.044 0.000 1.007 63 L CA -0.962 53.860 54.840 -0.030 0.000 0.818 63 L CB 2.025 44.127 42.059 0.072 0.000 1.284 63 L HN 0.398 nan 8.230 nan 0.000 0.424 64 V N 3.611 123.468 119.914 -0.095 0.000 2.398 64 V HA 0.385 4.327 4.120 -0.295 0.000 0.286 64 V C 0.222 176.358 176.094 0.070 0.000 1.026 64 V CA -0.549 61.713 62.300 -0.064 0.000 0.868 64 V CB 1.595 33.271 31.823 -0.244 0.000 0.982 64 V HN 0.498 nan 8.190 nan 0.000 0.443 65 L N 6.135 127.408 121.223 0.083 0.000 2.456 65 L HA 0.400 4.563 4.340 -0.295 0.000 0.257 65 L C -2.100 174.848 176.870 0.130 0.000 1.162 65 L CA -1.547 53.349 54.840 0.094 0.000 0.808 65 L CB 0.556 42.659 42.059 0.074 0.000 1.136 65 L HN 0.433 nan 8.230 nan 0.000 0.466 66 P HA 0.045 nan 4.420 nan 0.000 0.264 66 P C -0.193 177.154 177.300 0.078 0.000 1.193 66 P CA -0.089 63.061 63.100 0.083 0.000 0.763 66 P CB 0.439 32.166 31.700 0.045 0.000 0.810 67 G N 3.377 112.222 108.800 0.075 0.000 2.527 67 G HA2 0.263 4.046 3.960 -0.295 0.000 0.248 67 G HA3 0.263 4.046 3.960 -0.295 0.000 0.248 67 G C -0.332 174.602 174.900 0.056 0.000 1.231 67 G CA -0.681 44.460 45.100 0.068 0.000 0.838 67 G HN 0.452 nan 8.290 nan 0.000 0.570 68 L N 2.377 123.642 121.223 0.070 0.000 2.407 68 L HA 0.073 4.236 4.340 -0.295 0.000 0.282 68 L C 1.453 178.351 176.870 0.047 0.000 1.110 68 L CA -0.511 54.379 54.840 0.083 0.000 0.863 68 L CB 1.004 43.126 42.059 0.105 0.000 1.207 68 L HN 0.598 nan 8.230 nan 0.000 0.454 69 Q N 2.617 122.422 119.800 0.008 0.000 2.230 69 Q HA -0.041 4.122 4.340 -0.295 0.000 0.202 69 Q C -0.419 175.364 176.000 -0.363 0.000 0.963 69 Q CA 1.213 56.893 55.803 -0.204 0.000 0.866 69 Q CB -0.082 28.456 28.738 -0.332 0.000 0.931 69 Q HN 0.515 nan 8.270 nan 0.000 0.452 70 Y N -0.387 119.913 120.300 -0.001 0.000 2.364 70 Y HA 0.620 4.994 4.550 -0.294 0.000 0.340 70 Y C 0.758 176.660 175.900 0.004 0.000 0.975 70 Y CA -0.751 57.339 58.100 -0.017 0.000 1.089 70 Y CB 1.863 40.313 38.460 -0.016 0.000 1.192 70 Y HN -0.098 nan 8.280 nan 0.000 0.454 71 G N 0.702 109.562 108.800 0.101 0.000 3.016 71 G HA2 0.291 4.074 3.960 -0.295 0.000 0.270 71 G HA3 0.291 4.074 3.960 -0.295 0.000 0.270 71 G C -1.747 173.251 174.900 0.163 0.000 1.352 71 G CA -0.729 44.457 45.100 0.144 0.000 1.060 71 G HN 0.484 nan 8.290 nan 0.000 0.538 72 Y N 0.739 121.144 120.300 0.176 0.000 2.426 72 Y HA 0.293 4.665 4.550 -0.297 0.000 0.344 72 Y C 1.187 177.207 175.900 0.199 0.000 1.256 72 Y CA -0.032 58.119 58.100 0.085 0.000 1.451 72 Y CB 0.500 38.993 38.460 0.055 0.000 1.342 72 Y HN 0.349 nan 8.280 nan 0.000 0.600 73 K N 2.339 122.080 120.400 -1.097 0.000 2.524 73 K HA 0.015 4.158 4.320 -0.295 0.000 0.279 73 K C 0.157 176.666 176.600 -0.151 0.000 0.993 73 K CA 0.262 56.181 56.287 -0.613 0.000 1.030 73 K CB 0.246 32.279 32.500 -0.780 0.000 0.891 73 K HN 0.583 nan 8.250 nan 0.000 0.488 74 S N 2.809 118.528 115.700 0.032 0.000 2.537 74 S HA -0.020 4.273 4.470 -0.295 0.000 0.286 74 S C -0.353 174.299 174.600 0.087 0.000 1.299 74 S CA -0.547 57.717 58.200 0.107 0.000 1.067 74 S CB 0.359 63.591 63.200 0.054 0.000 0.864 74 S HN 0.280 nan 8.310 nan 0.000 0.494 75 Q N 3.099 122.943 119.800 0.073 0.000 2.256 75 Q HA 0.210 4.373 4.340 -0.295 0.000 0.257 75 Q C 0.988 176.956 176.000 -0.053 0.000 0.936 75 Q CA -0.332 55.514 55.803 0.072 0.000 0.903 75 Q CB 1.415 30.229 28.738 0.127 0.000 1.263 75 Q HN 0.920 nan 8.270 nan 0.000 0.440 76 Q N 2.833 122.584 119.800 -0.081 0.000 2.047 76 Q HA -0.232 3.930 4.340 -0.295 0.000 0.211 76 Q C 0.590 176.375 176.000 -0.358 0.000 1.005 76 Q CA 2.126 57.835 55.803 -0.158 0.000 0.866 76 Q CB 0.216 28.813 28.738 -0.235 0.000 0.938 76 Q HN 0.451 nan 8.270 nan 0.000 0.414 77 K N -0.526 119.515 120.400 -0.597 0.000 2.555 77 K HA -0.019 4.124 4.320 -0.295 0.000 0.193 77 K C 1.478 177.843 176.600 -0.391 0.000 1.032 77 K CA 0.943 56.761 56.287 -0.781 0.000 1.004 77 K CB 0.322 32.361 32.500 -0.768 0.000 0.804 77 K HN 0.305 nan 8.250 nan 0.000 0.496 78 S N -2.329 113.175 115.700 -0.327 0.000 2.691 78 S HA 0.116 4.409 4.470 -0.295 0.000 0.258 78 S C 1.423 175.793 174.600 -0.384 0.000 1.078 78 S CA -0.049 57.912 58.200 -0.399 0.000 1.000 78 S CB 0.997 63.874 63.200 -0.538 0.000 0.942 78 S HN 0.217 nan 8.310 nan 0.000 0.521 79 G N -0.219 108.334 108.800 -0.412 0.000 3.815 79 G HA2 0.526 4.309 3.960 -0.295 0.000 0.265 79 G HA3 0.526 4.309 3.960 -0.295 0.000 0.265 79 G C 0.914 175.343 174.900 -0.786 0.000 1.026 79 G CA 0.008 44.586 45.100 -0.870 0.000 0.868 79 G HN 1.274 nan 8.290 nan 0.000 0.476 80 G N -0.664 107.958 108.800 -0.298 0.000 2.358 80 G HA2 0.338 4.121 3.960 -0.295 0.000 0.224 80 G HA3 0.338 4.121 3.960 -0.295 0.000 0.224 80 G C 0.948 176.001 174.900 0.256 0.000 1.073 80 G CA 0.836 45.918 45.100 -0.029 0.000 0.635 80 G HN 2.288 nan 8.290 nan 0.000 0.509 81 G N -0.876 108.011 108.800 0.144 0.000 2.428 81 G HA2 0.248 4.031 3.960 -0.295 0.000 0.681 81 G HA3 0.248 4.031 3.960 -0.295 0.000 0.681 81 G C -0.251 174.794 174.900 0.241 0.000 1.340 81 G CA 0.524 45.804 45.100 0.301 0.000 0.915 81 G HN 0.843 nan 8.290 nan 0.000 0.645 82 N N -0.182 118.656 118.700 0.230 0.000 2.362 82 N HA 0.000 4.563 4.740 -0.295 0.000 0.204 82 N C 1.483 177.078 175.510 0.142 0.000 1.166 82 N CA 0.893 54.026 53.050 0.137 0.000 0.831 82 N CB 0.002 38.536 38.487 0.078 0.000 1.008 82 N HN 0.769 nan 8.380 nan 0.000 0.472 83 H N -2.844 116.280 119.070 0.091 0.000 2.592 83 H HA 0.203 4.581 4.556 -0.296 0.000 0.265 83 H C 0.016 175.310 175.328 -0.056 0.000 0.955 83 H CA -0.456 55.582 56.048 -0.017 0.000 1.175 83 H CB -0.208 29.493 29.762 -0.102 0.000 1.433 83 H HN -0.064 nan 8.280 nan 0.000 0.537 84 F N 2.758 122.445 119.950 -0.439 0.000 2.471 84 F HA 0.242 4.593 4.527 -0.293 0.000 0.353 84 F C -1.720 174.022 175.800 -0.096 0.000 1.113 84 F CA -2.454 55.386 58.000 -0.267 0.000 1.262 84 F CB 0.464 39.304 39.000 -0.266 0.000 1.146 84 F HN 0.093 nan 8.300 nan 0.000 0.578 85 P HA 0.256 nan 4.420 nan 0.000 0.272 85 P C 0.682 178.039 177.300 0.095 0.000 1.240 85 P CA 0.584 63.735 63.100 0.085 0.000 0.791 85 P CB 0.858 32.596 31.700 0.063 0.000 0.978 86 G N -0.108 108.731 108.800 0.065 0.000 2.640 86 G HA2 -0.276 3.507 3.960 -0.295 0.000 0.226 86 G HA3 -0.276 3.507 3.960 -0.295 0.000 0.226 86 G C 0.548 175.481 174.900 0.056 0.000 1.222 86 G CA 0.471 45.605 45.100 0.055 0.000 0.729 86 G HN 0.892 nan 8.290 nan 0.000 0.516 87 T N 1.499 116.092 114.554 0.065 0.000 2.853 87 T HA 0.486 4.659 4.350 -0.295 0.000 0.298 87 T C 0.002 174.736 174.700 0.056 0.000 0.978 87 T CA 1.427 63.558 62.100 0.051 0.000 1.152 87 T CB 0.637 69.531 68.868 0.042 0.000 0.914 87 T HN 0.690 nan 8.240 nan 0.000 0.539 88 T N 5.269 119.867 114.554 0.073 0.000 2.934 88 T HA 0.464 4.636 4.350 -0.295 0.000 0.328 88 T C -0.537 174.246 174.700 0.139 0.000 1.068 88 T CA -0.694 61.477 62.100 0.118 0.000 1.018 88 T CB 1.049 70.046 68.868 0.217 0.000 1.009 88 T HN 0.669 nan 8.240 nan 0.000 0.471 89 S N 2.949 118.676 115.700 0.045 0.000 2.593 89 S HA 0.686 4.979 4.470 -0.295 0.000 0.297 89 S C -0.049 174.534 174.600 -0.029 0.000 1.112 89 S CA -0.931 57.269 58.200 -0.001 0.000 1.043 89 S CB 1.040 64.183 63.200 -0.095 0.000 1.054 89 S HN 0.484 nan 8.310 nan 0.000 0.516 90 L N 1.467 122.678 121.223 -0.020 0.000 2.375 90 L HA 0.484 4.647 4.340 -0.295 0.000 0.268 90 L C -0.050 176.796 176.870 -0.041 0.000 1.058 90 L CA -1.037 53.786 54.840 -0.029 0.000 0.803 90 L CB 0.665 42.731 42.059 0.013 0.000 1.212 90 L HN 0.485 nan 8.230 nan 0.000 0.451 91 D N 0.719 121.101 120.400 -0.031 0.000 2.344 91 D HA 0.110 4.573 4.640 -0.295 0.000 0.244 91 D C 0.974 177.246 176.300 -0.047 0.000 1.134 91 D CA 0.309 54.304 54.000 -0.008 0.000 0.930 91 D CB 1.632 42.424 40.800 -0.012 0.000 1.175 91 D HN 0.688 nan 8.370 nan 0.000 0.437 92 G N 1.018 109.732 108.800 -0.143 0.000 2.491 92 G HA2 -0.296 3.487 3.960 -0.295 0.000 0.218 92 G HA3 -0.296 3.487 3.960 -0.295 0.000 0.218 92 G C 1.404 176.231 174.900 -0.122 0.000 1.180 92 G CA 1.434 46.207 45.100 -0.546 0.000 0.774 92 G HN 0.551 nan 8.290 nan 0.000 0.562 93 A N -0.055 122.756 122.820 -0.015 0.000 1.978 93 A HA -0.013 4.130 4.320 -0.295 0.000 0.220 93 A C 2.537 180.131 177.584 0.017 0.000 1.170 93 A CA 2.513 54.566 52.037 0.027 0.000 0.636 93 A CB -0.805 18.207 19.000 0.021 0.000 0.810 93 A HN 0.348 nan 8.150 nan 0.000 0.448 94 T N -0.098 114.454 114.554 -0.003 0.000 2.812 94 T HA -0.080 4.093 4.350 -0.295 0.000 0.264 94 T C 1.825 176.538 174.700 0.021 0.000 1.042 94 T CA 1.308 63.409 62.100 0.001 0.000 1.140 94 T CB -0.331 68.528 68.868 -0.014 0.000 0.870 94 T HN 0.294 nan 8.240 nan 0.000 0.445 95 L N 1.463 122.702 121.223 0.027 0.000 1.994 95 L HA -0.064 4.098 4.340 -0.295 0.000 0.208 95 L C 2.500 179.424 176.870 0.091 0.000 1.071 95 L CA 1.951 56.834 54.840 0.071 0.000 0.745 95 L CB -1.509 40.603 42.059 0.089 0.000 0.892 95 L HN 0.170 nan 8.230 nan 0.000 0.431 96 T N -0.327 114.294 114.554 0.110 0.000 2.665 96 T HA -0.169 4.004 4.350 -0.295 0.000 0.268 96 T C 1.666 176.399 174.700 0.054 0.000 1.035 96 T CA 1.495 63.660 62.100 0.110 0.000 1.151 96 T CB -0.967 67.982 68.868 0.135 0.000 0.862 96 T HN 0.616 nan 8.240 nan 0.000 0.438 97 G N 0.591 109.414 108.800 0.038 0.000 2.432 97 G HA2 -0.193 3.590 3.960 -0.295 0.000 0.219 97 G HA3 -0.193 3.590 3.960 -0.295 0.000 0.219 97 G C 1.714 176.622 174.900 0.013 0.000 1.135 97 G CA 1.375 46.485 45.100 0.017 0.000 0.767 97 G HN 0.447 nan 8.290 nan 0.000 0.550 98 T N 0.771 115.340 114.554 0.026 0.000 2.708 98 T HA -0.108 4.064 4.350 -0.295 0.000 0.266 98 T C 2.554 177.269 174.700 0.025 0.000 1.037 98 T CA 1.255 63.371 62.100 0.028 0.000 1.146 98 T CB -0.262 68.633 68.868 0.046 0.000 0.865 98 T HN 0.058 nan 8.240 nan 0.000 0.435 99 V N 1.500 121.436 119.914 0.036 0.000 2.343 99 V HA -0.202 3.741 4.120 -0.295 0.000 0.247 99 V C 2.622 178.712 176.094 -0.007 0.000 1.051 99 V CA 1.854 64.171 62.300 0.029 0.000 1.036 99 V CB -0.652 31.199 31.823 0.046 0.000 0.654 99 V HN 0.509 nan 8.190 nan 0.000 0.451 100 Q N -0.306 119.484 119.800 -0.016 0.000 2.079 100 Q HA -0.248 3.915 4.340 -0.295 0.000 0.200 100 Q C 1.922 177.883 176.000 -0.066 0.000 0.974 100 Q CA 2.027 57.799 55.803 -0.052 0.000 0.840 100 Q CB -0.106 28.606 28.738 -0.043 0.000 0.898 100 Q HN 0.599 nan 8.270 nan 0.000 0.430 101 D N 0.372 120.747 120.400 -0.041 0.000 2.144 101 D HA -0.112 4.351 4.640 -0.295 0.000 0.200 101 D C 1.869 178.137 176.300 -0.053 0.000 0.978 101 D CA 0.975 54.948 54.000 -0.044 0.000 0.833 101 D CB -0.084 40.702 40.800 -0.023 0.000 0.961 101 D HN 0.361 nan 8.370 nan 0.000 0.470 102 I N 0.473 121.022 120.570 -0.035 0.000 2.252 102 I HA -0.187 3.806 4.170 -0.295 0.000 0.245 102 I C 2.268 178.352 176.117 -0.055 0.000 1.102 102 I CA 0.633 61.916 61.300 -0.027 0.000 1.385 102 I CB -0.054 37.953 38.000 0.012 0.000 1.064 102 I HN -0.044 nan 8.210 nan 0.000 0.414 103 I N 0.352 120.872 120.570 -0.084 0.000 2.252 103 I HA -0.284 3.709 4.170 -0.295 0.000 0.245 103 I C 2.747 178.712 176.117 -0.254 0.000 1.102 103 I CA 1.181 62.375 61.300 -0.177 0.000 1.385 103 I CB -0.385 37.450 38.000 -0.275 0.000 1.064 103 I HN 0.167 nan 8.210 nan 0.000 0.414 104 R N 0.942 121.321 120.500 -0.201 0.000 2.081 104 R HA -0.177 3.986 4.340 -0.295 0.000 0.235 104 R C 2.227 178.434 176.300 -0.154 0.000 1.131 104 R CA 1.402 57.395 56.100 -0.178 0.000 0.960 104 R CB -0.011 30.213 30.300 -0.126 0.000 0.856 104 R HN 0.286 nan 8.270 nan 0.000 0.436 105 E N 0.453 120.553 120.200 -0.167 0.000 2.106 105 E HA -0.159 4.014 4.350 -0.295 0.000 0.192 105 E C 2.078 178.363 176.600 -0.524 0.000 0.984 105 E CA 0.934 57.170 56.400 -0.272 0.000 0.806 105 E CB -0.049 29.524 29.700 -0.212 0.000 0.750 105 E HN 0.427 nan 8.360 nan 0.000 0.458 106 L N 0.478 121.533 121.223 -0.280 0.000 2.083 106 L HA -0.151 4.012 4.340 -0.295 0.000 0.209 106 L C 2.573 179.497 176.870 0.091 0.000 1.083 106 L CA 1.046 55.834 54.840 -0.086 0.000 0.752 106 L CB -0.566 41.613 42.059 0.200 0.000 0.899 106 L HN 0.060 nan 8.230 nan 0.000 0.433 107 A N 0.108 122.994 122.820 0.110 0.000 1.933 107 A HA -0.244 3.899 4.320 -0.295 0.000 0.218 107 A C 2.441 180.075 177.584 0.084 0.000 1.175 107 A CA 1.701 53.843 52.037 0.176 0.000 0.628 107 A CB -0.553 18.462 19.000 0.024 0.000 0.814 107 A HN 0.342 nan 8.150 nan 0.000 0.444 108 R N -0.927 119.568 120.500 -0.008 0.000 2.081 108 R HA -0.170 3.993 4.340 -0.295 0.000 0.235 108 R C 1.965 178.357 176.300 0.153 0.000 1.131 108 R CA 1.782 57.903 56.100 0.035 0.000 0.960 108 R CB -0.493 29.803 30.300 -0.006 0.000 0.856 108 R HN 0.799 nan 8.270 nan 0.000 0.436 109 H N -1.952 117.189 119.070 0.119 0.000 2.422 109 H HA -0.059 4.320 4.556 -0.296 0.000 0.298 109 H C 1.243 176.611 175.328 0.067 0.000 1.098 109 H CA 0.583 56.713 56.048 0.138 0.000 1.315 109 H CB 0.208 30.127 29.762 0.262 0.000 1.382 109 H HN 0.634 nan 8.280 nan 0.000 0.523 110 G N -0.103 108.809 108.800 0.186 0.000 2.229 110 G HA2 -0.241 3.542 3.960 -0.295 0.000 0.189 110 G HA3 -0.241 3.542 3.960 -0.295 0.000 0.189 110 G C 0.177 175.103 174.900 0.043 0.000 1.000 110 G CA 0.093 45.245 45.100 0.087 0.000 0.663 110 G HN 0.190 nan 8.290 nan 0.000 0.493 111 V N 1.432 121.395 119.914 0.081 0.000 2.843 111 V HA 0.483 4.426 4.120 -0.295 0.000 0.305 111 V C 1.331 177.313 176.094 -0.188 0.000 1.065 111 V CA 0.334 62.611 62.300 -0.039 0.000 1.116 111 V CB 1.424 33.278 31.823 0.051 0.000 0.968 111 V HN 0.337 nan 8.190 nan 0.000 0.487 112 R N 2.441 122.655 120.500 -0.478 0.000 2.519 112 R HA 0.282 4.445 4.340 -0.295 0.000 0.375 112 R C -0.087 175.638 176.300 -0.958 0.000 0.926 112 R CA -0.149 55.482 56.100 -0.783 0.000 1.166 112 R CB 0.685 30.806 30.300 -0.298 0.000 1.626 112 R HN 0.598 nan 8.270 nan 0.000 0.529 113 R N 0.890 120.877 120.500 -0.855 0.000 2.473 113 R HA 0.444 4.607 4.340 -0.295 0.000 0.303 113 R C -1.335 174.555 176.300 -0.683 0.000 1.002 113 R CA -0.733 54.797 56.100 -0.951 0.000 0.884 113 R CB 2.031 31.554 30.300 -1.294 0.000 1.173 113 R HN -0.173 nan 8.270 nan 0.000 0.464 114 L N 2.896 123.929 121.223 -0.316 0.000 2.410 114 L HA 0.547 4.709 4.340 -0.295 0.000 0.270 114 L C -1.386 175.601 176.870 0.194 0.000 0.983 114 L CA -0.757 54.085 54.840 0.003 0.000 0.822 114 L CB 2.389 44.571 42.059 0.205 0.000 1.285 114 L HN 0.333 nan 8.230 nan 0.000 0.409 115 V N 6.237 126.243 119.914 0.154 0.000 2.409 115 V HA 0.469 4.412 4.120 -0.295 0.000 0.291 115 V C -0.253 175.909 176.094 0.113 0.000 1.020 115 V CA -0.460 61.946 62.300 0.178 0.000 0.848 115 V CB 1.581 33.496 31.823 0.154 0.000 0.990 115 V HN 0.610 nan 8.190 nan 0.000 0.430 116 L N 5.546 126.831 121.223 0.104 0.000 2.265 116 L HA 0.580 4.742 4.340 -0.295 0.000 0.289 116 L C -0.128 176.776 176.870 0.056 0.000 1.033 116 L CA -0.056 54.832 54.840 0.080 0.000 0.814 116 L CB 1.389 43.495 42.059 0.078 0.000 1.203 116 L HN 0.632 nan 8.230 nan 0.000 0.423 117 M N 5.427 125.061 119.600 0.057 0.000 2.055 117 M HA 0.270 4.573 4.480 -0.295 0.000 0.346 117 M C -0.547 175.802 176.300 0.082 0.000 1.074 117 M CA -0.180 55.151 55.300 0.052 0.000 1.009 117 M CB 0.574 33.204 32.600 0.049 0.000 1.423 117 M HN 0.562 nan 8.290 nan 0.000 0.410 118 N N 2.458 121.176 118.700 0.030 0.000 2.514 118 N HA 0.299 4.861 4.740 -0.295 0.000 0.277 118 N C 0.419 176.013 175.510 0.139 0.000 1.126 118 N CA 0.171 53.260 53.050 0.064 0.000 0.978 118 N CB 1.259 39.731 38.487 -0.025 0.000 1.106 118 N HN 0.916 nan 8.380 nan 0.000 0.461 119 G N 1.098 110.117 108.800 0.365 0.000 3.274 119 G HA2 -0.029 3.754 3.960 -0.295 0.000 0.250 119 G HA3 -0.029 3.754 3.960 -0.295 0.000 0.250 119 G C -0.333 175.033 174.900 0.776 0.000 1.024 119 G CA 0.023 45.528 45.100 0.675 0.000 0.840 119 G HN 0.727 nan 8.290 nan 0.000 0.522 120 H N -0.771 118.602 119.070 0.504 0.000 2.800 120 H HA 0.381 4.760 4.556 -0.295 0.000 0.322 120 H C 0.693 176.337 175.328 0.526 0.000 0.979 120 H CA -1.152 55.181 56.048 0.474 0.000 1.277 120 H CB 0.728 30.688 29.762 0.331 0.000 1.484 120 H HN 0.009 nan 8.280 nan 0.000 0.512 121 Y N 3.580 123.983 120.300 0.171 0.000 2.062 121 Y HA -0.363 4.006 4.550 -0.302 0.000 0.273 121 Y C 1.593 177.511 175.900 0.029 0.000 1.206 121 Y CA 2.598 60.801 58.100 0.172 0.000 1.125 121 Y CB 0.250 38.712 38.460 0.003 0.000 0.951 121 Y HN 0.737 nan 8.280 nan 0.000 0.501 122 E N -0.234 119.959 120.200 -0.011 0.000 2.409 122 E HA -0.146 4.027 4.350 -0.295 0.000 0.198 122 E C 1.626 178.441 176.600 0.358 0.000 1.024 122 E CA 0.837 57.353 56.400 0.192 0.000 0.861 122 E CB -0.195 29.644 29.700 0.232 0.000 0.788 122 E HN 0.474 nan 8.360 nan 0.000 0.521 123 N N -0.242 118.649 118.700 0.318 0.000 2.331 123 N HA -0.052 4.511 4.740 -0.295 0.000 0.180 123 N C 1.439 177.088 175.510 0.230 0.000 1.019 123 N CA 0.664 53.948 53.050 0.390 0.000 0.881 123 N CB -0.164 38.535 38.487 0.354 0.000 0.972 123 N HN 0.002 nan 8.380 nan 0.000 0.435 124 S N 1.255 116.999 115.700 0.072 0.000 2.422 124 S HA -0.204 4.089 4.470 -0.295 0.000 0.248 124 S C 1.869 176.405 174.600 -0.106 0.000 1.069 124 S CA 1.405 59.574 58.200 -0.052 0.000 1.214 124 S CB -0.217 62.893 63.200 -0.150 0.000 1.122 124 S HN 0.292 nan 8.310 nan 0.000 0.432 125 M N -0.094 119.361 119.600 -0.242 0.000 2.229 125 M HA 0.037 4.340 4.480 -0.295 0.000 0.264 125 M C 1.843 177.847 176.300 -0.493 0.000 1.063 125 M CA 1.266 56.318 55.300 -0.414 0.000 1.114 125 M CB -1.515 30.741 32.600 -0.574 0.000 1.387 125 M HN 0.301 nan 8.290 nan 0.000 0.420 126 F N -0.047 119.849 119.950 -0.091 0.000 2.293 126 F HA -0.024 4.325 4.527 -0.296 0.000 0.297 126 F C 2.286 178.070 175.800 -0.027 0.000 1.089 126 F CA 0.609 58.565 58.000 -0.073 0.000 1.377 126 F CB -0.749 38.201 39.000 -0.083 0.000 1.051 126 F HN 0.015 nan 8.300 nan 0.000 0.511 127 I N -0.619 120.017 120.570 0.111 0.000 2.315 127 I HA -0.235 3.758 4.170 -0.295 0.000 0.248 127 I C 2.227 178.352 176.117 0.014 0.000 1.117 127 I CA 0.800 62.143 61.300 0.072 0.000 1.404 127 I CB -0.431 37.607 38.000 0.064 0.000 1.071 127 I HN -0.061 nan 8.210 nan 0.000 0.419 128 V N 0.606 120.499 119.914 -0.035 0.000 2.358 128 V HA -0.260 3.682 4.120 -0.295 0.000 0.246 128 V C 2.493 178.553 176.094 -0.057 0.000 1.047 128 V CA 2.038 64.305 62.300 -0.056 0.000 1.035 128 V CB -0.528 31.238 31.823 -0.095 0.000 0.658 128 V HN 0.411 nan 8.190 nan 0.000 0.452 129 E N 0.995 121.154 120.200 -0.069 0.000 2.072 129 E HA -0.112 4.060 4.350 -0.295 0.000 0.191 129 E C 2.202 178.788 176.600 -0.024 0.000 0.985 129 E CA 1.551 57.920 56.400 -0.051 0.000 0.801 129 E CB -0.786 28.883 29.700 -0.051 0.000 0.750 129 E HN 0.456 nan 8.360 nan 0.000 0.452 130 G N 0.666 109.468 108.800 0.003 0.000 2.440 130 G HA2 -0.244 3.538 3.960 -0.295 0.000 0.218 130 G HA3 -0.244 3.538 3.960 -0.295 0.000 0.218 130 G C 1.694 176.572 174.900 -0.036 0.000 1.154 130 G CA 1.066 46.166 45.100 -0.002 0.000 0.767 130 G HN 0.334 nan 8.290 nan 0.000 0.552 131 I N 0.535 121.086 120.570 -0.031 0.000 2.202 131 I HA -0.117 3.875 4.170 -0.295 0.000 0.242 131 I C 2.430 178.505 176.117 -0.070 0.000 1.091 131 I CA 1.561 62.833 61.300 -0.046 0.000 1.368 131 I CB -0.230 37.763 38.000 -0.012 0.000 1.058 131 I HN 0.146 nan 8.210 nan 0.000 0.410 132 D N 0.841 121.205 120.400 -0.060 0.000 2.123 132 D HA -0.177 4.286 4.640 -0.295 0.000 0.196 132 D C 2.273 178.514 176.300 -0.099 0.000 0.992 132 D CA 1.285 55.242 54.000 -0.071 0.000 0.833 132 D CB 0.015 40.780 40.800 -0.058 0.000 0.954 132 D HN 0.205 nan 8.370 nan 0.000 0.455 133 L N -0.091 121.078 121.223 -0.089 0.000 2.056 133 L HA -0.091 4.071 4.340 -0.295 0.000 0.207 133 L C 2.567 179.348 176.870 -0.149 0.000 1.078 133 L CA 1.072 55.849 54.840 -0.104 0.000 0.749 133 L CB -0.572 41.448 42.059 -0.065 0.000 0.901 133 L HN 0.108 nan 8.230 nan 0.000 0.433 134 A N 0.237 122.966 122.820 -0.150 0.000 1.873 134 A HA -0.130 4.012 4.320 -0.295 0.000 0.215 134 A C 2.241 179.670 177.584 -0.258 0.000 1.186 134 A CA 1.150 53.065 52.037 -0.204 0.000 0.616 134 A CB -0.621 18.246 19.000 -0.222 0.000 0.823 134 A HN 0.328 nan 8.150 nan 0.000 0.442 135 L N -1.052 120.034 121.223 -0.229 0.000 2.083 135 L HA -0.200 3.963 4.340 -0.295 0.000 0.209 135 L C 2.783 179.501 176.870 -0.253 0.000 1.083 135 L CA 1.820 56.531 54.840 -0.215 0.000 0.752 135 L CB -0.485 41.499 42.059 -0.125 0.000 0.899 135 L HN 0.480 nan 8.230 nan 0.000 0.433 136 R N 0.434 120.766 120.500 -0.280 0.000 2.091 136 R HA -0.214 3.949 4.340 -0.295 0.000 0.238 136 R C 2.172 178.011 176.300 -0.767 0.000 1.136 136 R CA 1.679 57.523 56.100 -0.426 0.000 0.959 136 R CB -0.092 30.000 30.300 -0.347 0.000 0.856 136 R HN 0.336 nan 8.270 nan 0.000 0.437 137 E N -0.307 119.559 120.200 -0.556 0.000 2.072 137 E HA -0.166 4.007 4.350 -0.295 0.000 0.191 137 E C 1.761 178.168 176.600 -0.322 0.000 0.985 137 E CA 0.885 56.997 56.400 -0.479 0.000 0.801 137 E CB 0.076 29.637 29.700 -0.231 0.000 0.750 137 E HN 0.175 nan 8.360 nan 0.000 0.452 138 L N 0.935 121.985 121.223 -0.289 0.000 2.042 138 L HA -0.189 3.974 4.340 -0.295 0.000 0.210 138 L C 2.216 178.931 176.870 -0.258 0.000 1.076 138 L CA 1.624 56.327 54.840 -0.227 0.000 0.749 138 L CB -0.638 41.282 42.059 -0.231 0.000 0.893 138 L HN 0.061 nan 8.230 nan 0.000 0.432 139 R N -1.761 118.547 120.500 -0.320 0.000 2.120 139 R HA -0.174 3.989 4.340 -0.295 0.000 0.234 139 R C 2.301 178.580 176.300 -0.036 0.000 1.123 139 R CA 1.390 57.291 56.100 -0.331 0.000 0.975 139 R CB -0.412 29.790 30.300 -0.163 0.000 0.866 139 R HN 0.438 nan 8.270 nan 0.000 0.446 140 Y N -0.322 119.922 120.300 -0.094 0.000 2.352 140 Y HA -0.115 4.258 4.550 -0.295 0.000 0.292 140 Y C 2.218 178.091 175.900 -0.044 0.000 1.136 140 Y CA 0.079 58.151 58.100 -0.046 0.000 1.227 140 Y CB 0.065 38.502 38.460 -0.037 0.000 0.991 140 Y HN 0.140 nan 8.280 nan 0.000 0.545 141 A N -0.167 122.699 122.820 0.077 0.000 2.278 141 A HA 0.366 4.509 4.320 -0.295 0.000 0.212 141 A C 1.881 179.473 177.584 0.014 0.000 1.213 141 A CA 0.796 52.853 52.037 0.033 0.000 0.840 141 A CB -0.808 18.191 19.000 -0.000 0.000 0.866 141 A HN 0.553 nan 8.150 nan 0.000 0.489 142 G N -0.792 108.003 108.800 -0.007 0.000 2.179 142 G HA2 -0.231 3.552 3.960 -0.295 0.000 0.260 142 G HA3 -0.231 3.552 3.960 -0.295 0.000 0.260 142 G C 0.110 175.004 174.900 -0.010 0.000 0.977 142 G CA 0.315 45.456 45.100 0.068 0.000 0.641 142 G HN 0.497 nan 8.290 nan 0.000 0.533 143 I N 0.940 121.395 120.570 -0.191 0.000 2.297 143 I HA 0.440 4.432 4.170 -0.295 0.000 0.291 143 I C 0.919 176.869 176.117 -0.278 0.000 1.033 143 I CA -0.696 60.541 61.300 -0.105 0.000 1.253 143 I CB 0.980 38.963 38.000 -0.028 0.000 1.396 143 I HN 0.140 nan 8.210 nan 0.000 0.476 144 H N 2.448 121.560 119.070 0.069 0.000 2.893 144 H HA 0.054 4.432 4.556 -0.296 0.000 0.270 144 H C 0.475 175.855 175.328 0.086 0.000 1.095 144 H CA -0.152 55.936 56.048 0.068 0.000 1.186 144 H CB 0.217 30.008 29.762 0.050 0.000 1.562 144 H HN 0.588 nan 8.280 nan 0.000 0.536 145 D N 0.028 120.544 120.400 0.192 0.000 2.388 145 D HA -0.043 4.419 4.640 -0.295 0.000 0.221 145 D C -0.060 176.325 176.300 0.143 0.000 1.133 145 D CA -0.449 53.639 54.000 0.146 0.000 0.831 145 D CB -0.591 40.270 40.800 0.101 0.000 0.962 145 D HN 0.179 nan 8.370 nan 0.000 0.502 146 F N 1.752 121.729 119.950 0.044 0.000 2.420 146 F HA 0.305 4.654 4.527 -0.296 0.000 0.352 146 F C 0.337 176.181 175.800 0.073 0.000 1.108 146 F CA -0.572 57.451 58.000 0.037 0.000 1.162 146 F CB 0.887 39.888 39.000 0.002 0.000 1.118 146 F HN -0.292 nan 8.300 nan 0.000 0.510 147 K N 5.506 126.002 120.400 0.159 0.000 2.324 147 K HA 0.697 4.840 4.320 -0.295 0.000 0.253 147 K C -2.007 174.813 176.600 0.367 0.000 0.932 147 K CA -0.707 55.750 56.287 0.283 0.000 0.799 147 K CB 1.865 34.543 32.500 0.297 0.000 1.154 147 K HN 0.499 nan 8.250 nan 0.000 0.425 148 V N 3.523 123.640 119.914 0.338 0.000 2.656 148 V HA 0.432 4.375 4.120 -0.295 0.000 0.307 148 V C -0.863 175.351 176.094 0.200 0.000 1.051 148 V CA -0.960 61.534 62.300 0.323 0.000 0.893 148 V CB 1.942 33.925 31.823 0.266 0.000 0.999 148 V HN 0.543 nan 8.190 nan 0.000 0.426 149 V N 4.864 124.899 119.914 0.202 0.000 2.409 149 V HA 0.528 4.471 4.120 -0.295 0.000 0.291 149 V C -0.335 175.815 176.094 0.092 0.000 1.020 149 V CA -0.486 61.862 62.300 0.081 0.000 0.848 149 V CB 1.872 33.711 31.823 0.026 0.000 0.990 149 V HN 0.641 nan 8.190 nan 0.000 0.430 150 V N 6.600 126.543 119.914 0.048 0.000 2.581 150 V HA 0.791 4.734 4.120 -0.295 0.000 0.303 150 V C -0.436 175.660 176.094 0.004 0.000 1.041 150 V CA -0.636 61.680 62.300 0.027 0.000 0.907 150 V CB 1.513 33.337 31.823 0.003 0.000 0.994 150 V HN 0.831 nan 8.190 nan 0.000 0.442 151 L N 1.526 122.739 121.223 -0.015 0.000 2.653 151 L HA 0.787 4.950 4.340 -0.295 0.000 0.257 151 L C -0.658 176.106 176.870 -0.177 0.000 0.969 151 L CA -0.496 54.319 54.840 -0.041 0.000 0.869 151 L CB 2.064 44.209 42.059 0.144 0.000 1.439 151 L HN 0.332 nan 8.230 nan 0.000 0.414 152 S N 0.664 116.116 115.700 -0.413 0.000 2.438 152 S HA 0.339 4.632 4.470 -0.295 0.000 0.316 152 S C 0.490 174.584 174.600 -0.842 0.000 1.084 152 S CA -0.337 57.304 58.200 -0.932 0.000 1.107 152 S CB 0.531 62.722 63.200 -1.682 0.000 0.981 152 S HN 0.827 nan 8.310 nan 0.000 0.466 153 Y N 2.168 122.194 120.300 -0.457 0.000 2.181 153 Y HA -0.258 4.114 4.550 -0.296 0.000 0.284 153 Y C 1.705 177.597 175.900 -0.014 0.000 1.179 153 Y CA 1.708 59.724 58.100 -0.139 0.000 1.179 153 Y CB -0.982 37.470 38.460 -0.013 0.000 0.973 153 Y HN 0.837 nan 8.280 nan 0.000 0.519 154 W N 1.141 122.008 121.300 -0.721 0.000 2.525 154 W HA 0.030 4.503 4.660 -0.312 0.000 0.259 154 W C 0.936 177.028 176.519 -0.712 0.000 1.253 154 W CA 0.690 57.524 57.345 -0.851 0.000 1.262 154 W CB -0.788 27.627 29.460 -1.740 0.000 1.122 154 W HN -0.033 nan 8.180 nan 0.000 0.607 155 D N 0.549 120.618 120.400 -0.551 0.000 2.348 155 D HA -0.107 4.356 4.640 -0.295 0.000 0.216 155 D C 1.041 177.299 176.300 -0.069 0.000 0.970 155 D CA 0.866 54.712 54.000 -0.258 0.000 0.889 155 D CB -0.499 40.100 40.800 -0.334 0.000 0.912 155 D HN 0.234 nan 8.370 nan 0.000 0.524 156 F N 0.224 120.150 119.950 -0.041 0.000 2.811 156 F HA 0.027 4.372 4.527 -0.303 0.000 0.301 156 F C 1.038 176.921 175.800 0.138 0.000 1.151 156 F CA 0.110 58.142 58.000 0.054 0.000 1.412 156 F CB 0.349 39.385 39.000 0.060 0.000 1.113 156 F HN -0.291 nan 8.300 nan 0.000 0.579 157 V N 0.920 121.034 119.914 0.334 0.000 2.221 157 V HA 0.121 4.063 4.120 -0.295 0.000 0.258 157 V C 0.771 177.047 176.094 0.303 0.000 1.179 157 V CA -0.013 62.510 62.300 0.371 0.000 1.022 157 V CB 0.398 32.559 31.823 0.562 0.000 1.228 157 V HN 0.223 nan 8.190 nan 0.000 0.487 158 K N 0.930 121.442 120.400 0.186 0.000 2.306 158 K HA 0.118 4.260 4.320 -0.295 0.000 0.200 158 K C 0.635 177.285 176.600 0.083 0.000 1.083 158 K CA -0.164 56.196 56.287 0.122 0.000 0.959 158 K CB 0.282 32.818 32.500 0.061 0.000 0.994 158 K HN 0.568 nan 8.250 nan 0.000 0.492 159 D N 2.131 122.582 120.400 0.085 0.000 2.662 159 D HA -0.057 4.406 4.640 -0.295 0.000 0.237 159 D C -1.913 174.419 176.300 0.053 0.000 1.154 159 D CA -0.884 53.156 54.000 0.065 0.000 0.861 159 D CB 1.059 41.903 40.800 0.073 0.000 1.146 159 D HN -0.078 nan 8.370 nan 0.000 0.518 160 P HA -0.159 nan 4.420 nan 0.000 0.218 160 P C 0.800 178.122 177.300 0.037 0.000 1.148 160 P CA 1.445 64.564 63.100 0.032 0.000 0.822 160 P CB 0.153 31.871 31.700 0.029 0.000 0.784 161 A N -0.769 122.076 122.820 0.041 0.000 1.898 161 A HA -0.126 4.017 4.320 -0.295 0.000 0.216 161 A C 2.262 179.877 177.584 0.051 0.000 1.181 161 A CA 1.639 53.701 52.037 0.042 0.000 0.620 161 A CB -1.570 17.453 19.000 0.038 0.000 0.819 161 A HN 0.031 nan 8.150 nan 0.000 0.442 162 V N 0.323 120.274 119.914 0.062 0.000 2.358 162 V HA -0.231 3.712 4.120 -0.295 0.000 0.246 162 V C 2.401 178.549 176.094 0.089 0.000 1.047 162 V CA 1.809 64.157 62.300 0.079 0.000 1.035 162 V CB -0.724 31.162 31.823 0.105 0.000 0.658 162 V HN 0.552 nan 8.190 nan 0.000 0.452 163 I N -0.065 120.546 120.570 0.069 0.000 2.226 163 I HA -0.304 3.689 4.170 -0.295 0.000 0.245 163 I C 2.708 178.894 176.117 0.115 0.000 1.100 163 I CA 1.886 63.212 61.300 0.044 0.000 1.374 163 I CB -0.455 37.486 38.000 -0.099 0.000 1.057 163 I HN 0.405 nan 8.210 nan 0.000 0.413 164 Q N 1.399 121.247 119.800 0.079 0.000 2.050 164 Q HA -0.283 3.879 4.340 -0.295 0.000 0.202 164 Q C 2.364 178.411 176.000 0.078 0.000 0.980 164 Q CA 1.894 57.747 55.803 0.084 0.000 0.840 164 Q CB -0.092 28.679 28.738 0.055 0.000 0.898 164 Q HN 0.341 nan 8.270 nan 0.000 0.424 165 R N -0.292 120.243 120.500 0.058 0.000 2.120 165 R HA -0.104 4.059 4.340 -0.295 0.000 0.234 165 R C 2.258 178.565 176.300 0.013 0.000 1.123 165 R CA 0.932 57.053 56.100 0.035 0.000 0.975 165 R CB -0.142 30.177 30.300 0.032 0.000 0.866 165 R HN 0.269 nan 8.270 nan 0.000 0.446 166 L N -0.524 120.715 121.223 0.026 0.000 2.068 166 L HA -0.061 4.102 4.340 -0.295 0.000 0.204 166 L C 0.455 177.171 176.870 -0.257 0.000 1.076 166 L CA 1.651 56.434 54.840 -0.095 0.000 0.753 166 L CB -0.437 41.620 42.059 -0.003 0.000 0.910 166 L HN 0.218 nan 8.230 nan 0.000 0.439 167 Y N -0.419 119.898 120.300 0.028 0.000 2.726 167 Y HA 0.304 4.562 4.550 -0.486 0.000 0.367 167 Y C -1.930 173.994 175.900 0.040 0.000 1.038 167 Y CA -2.691 55.441 58.100 0.054 0.000 1.174 167 Y CB -0.073 38.452 38.460 0.108 0.000 1.265 167 Y HN 0.080 nan 8.280 nan 0.000 0.622 168 P HA 0.033 nan 4.420 nan 0.000 0.252 168 P C 0.330 177.674 177.300 0.073 0.000 1.635 168 P CA 0.859 64.002 63.100 0.072 0.000 1.206 168 P CB 0.303 32.023 31.700 0.033 0.000 1.911 169 E N 1.361 121.620 120.200 0.098 0.000 1.769 169 E HA 0.219 4.392 4.350 -0.295 0.000 0.172 169 E C 0.154 176.799 176.600 0.076 0.000 0.799 169 E CA 0.664 57.108 56.400 0.074 0.000 1.207 169 E CB -0.385 29.361 29.700 0.076 0.000 3.012 169 E HN 0.282 nan 8.360 nan 0.000 0.607 170 G N 0.885 109.749 108.800 0.107 0.000 2.785 170 G HA2 -0.199 3.583 3.960 -0.295 0.000 0.686 170 G HA3 -0.199 3.583 3.960 -0.295 0.000 0.686 170 G C -0.710 174.251 174.900 0.102 0.000 1.155 170 G CA -0.415 44.734 45.100 0.081 0.000 0.760 170 G HN 0.279 nan 8.290 nan 0.000 0.624 171 F N 2.569 122.412 119.950 -0.178 0.000 2.420 171 F HA 0.538 5.184 4.527 0.197 0.000 0.352 171 F C 1.673 177.241 175.800 -0.387 0.000 1.108 171 F CA -1.163 56.562 58.000 -0.459 0.000 1.162 171 F CB 0.566 39.229 39.000 -0.561 0.000 1.118 171 F HN 0.378 nan 8.300 nan 0.000 0.510 172 L N 5.105 125.805 121.223 -0.872 0.000 2.209 172 L HA 0.324 4.487 4.340 -0.295 0.000 0.207 172 L C 0.994 177.229 176.870 -1.058 0.000 1.094 172 L CA 0.699 55.100 54.840 -0.731 0.000 0.790 172 L CB -0.789 41.002 42.059 -0.446 0.000 0.932 172 L HN 0.899 nan 8.230 nan 0.000 0.447 173 G N -2.634 104.915 108.800 -2.084 0.000 2.375 173 G HA2 -0.146 3.637 3.960 -0.295 0.000 0.663 173 G HA3 -0.146 3.637 3.960 -0.295 0.000 0.663 173 G C -0.655 173.650 174.900 -0.992 0.000 1.391 173 G CA -0.582 43.563 45.100 -1.591 0.000 0.949 173 G HN 0.139 nan 8.290 nan 0.000 0.646 174 W N -0.089 121.054 121.300 -0.261 0.000 2.465 174 W HA 0.034 4.563 4.660 -0.218 0.000 0.268 174 W C 2.038 178.365 176.519 -0.320 0.000 1.242 174 W CA 0.736 57.969 57.345 -0.188 0.000 1.248 174 W CB 0.091 29.521 29.460 -0.049 0.000 1.118 174 W HN 0.645 nan 8.180 nan 0.000 0.587 175 D N 1.067 121.400 120.400 -0.112 0.000 2.103 175 D HA -0.214 4.248 4.640 -0.295 0.000 0.190 175 D C 1.908 178.076 176.300 -0.221 0.000 0.997 175 D CA 1.895 55.725 54.000 -0.283 0.000 0.833 175 D CB -0.898 39.795 40.800 -0.178 0.000 0.961 175 D HN 0.331 nan 8.370 nan 0.000 0.447 176 I N -1.610 118.882 120.570 -0.130 0.000 3.749 176 I HA 0.114 4.107 4.170 -0.295 0.000 0.314 176 I C 0.468 176.597 176.117 0.019 0.000 1.267 176 I CA 0.299 61.581 61.300 -0.030 0.000 1.169 176 I CB -0.009 37.976 38.000 -0.025 0.000 1.009 176 I HN -0.323 nan 8.210 nan 0.000 0.444 177 E N 2.113 122.322 120.200 0.014 0.000 2.424 177 E HA 0.016 4.188 4.350 -0.295 0.000 0.237 177 E C -0.623 176.057 176.600 0.133 0.000 1.381 177 E CA 0.067 56.549 56.400 0.136 0.000 1.587 177 E CB -0.627 29.229 29.700 0.260 0.000 1.398 177 E HN 0.558 nan 8.360 nan 0.000 0.439 178 H N -0.722 118.354 119.070 0.010 0.000 2.641 178 H HA 0.377 4.754 4.556 -0.298 0.000 0.295 178 H C 1.097 176.454 175.328 0.049 0.000 1.070 178 H CA 0.533 56.570 56.048 -0.019 0.000 1.257 178 H CB 0.465 30.158 29.762 -0.115 0.000 1.393 178 H HN 0.299 nan 8.280 nan 0.000 0.464 179 G N 3.256 111.918 108.800 -0.230 0.000 2.148 179 G HA2 -0.253 3.530 3.960 -0.295 0.000 0.254 179 G HA3 -0.253 3.530 3.960 -0.295 0.000 0.254 179 G C 0.689 175.695 174.900 0.177 0.000 0.981 179 G CA 0.437 45.505 45.100 -0.054 0.000 0.670 179 G HN 1.033 nan 8.290 nan 0.000 0.528 180 G N -1.102 107.805 108.800 0.179 0.000 2.630 180 G HA2 0.524 4.307 3.960 -0.295 0.000 0.223 180 G HA3 0.524 4.307 3.960 -0.295 0.000 0.223 180 G C 1.342 176.368 174.900 0.210 0.000 1.434 180 G CA 0.591 45.800 45.100 0.182 0.000 1.057 180 G HN 0.667 nan 8.290 nan 0.000 0.570 181 V N -0.365 119.674 119.914 0.208 0.000 2.295 181 V HA -0.132 3.811 4.120 -0.295 0.000 0.246 181 V C 2.327 178.536 176.094 0.193 0.000 1.049 181 V CA 2.105 64.486 62.300 0.135 0.000 1.024 181 V CB -0.853 30.980 31.823 0.018 0.000 0.648 181 V HN 0.504 nan 8.190 nan 0.000 0.447 182 F N 1.107 121.206 119.950 0.249 0.000 2.046 182 F HA -0.223 4.102 4.527 -0.337 0.000 0.297 182 F C 2.520 178.477 175.800 0.261 0.000 1.123 182 F CA 2.391 60.583 58.000 0.320 0.000 1.199 182 F CB -0.231 39.100 39.000 0.551 0.000 0.972 182 F HN 0.179 nan 8.300 nan 0.000 0.474 183 E N -0.911 119.534 120.200 0.407 0.000 2.072 183 E HA -0.154 4.019 4.350 -0.295 0.000 0.190 183 E C 2.115 178.804 176.600 0.148 0.000 0.982 183 E CA 1.676 58.247 56.400 0.286 0.000 0.803 183 E CB -0.365 29.541 29.700 0.343 0.000 0.755 183 E HN 0.385 nan 8.360 nan 0.000 0.453 184 T N 0.774 115.432 114.554 0.173 0.000 2.720 184 T HA -0.145 4.028 4.350 -0.295 0.000 0.268 184 T C 2.154 176.899 174.700 0.075 0.000 1.037 184 T CA 1.411 63.605 62.100 0.158 0.000 1.144 184 T CB -0.196 68.812 68.868 0.233 0.000 0.864 184 T HN 0.030 nan 8.240 nan 0.000 0.444 185 S N 1.174 116.889 115.700 0.025 0.000 2.356 185 S HA -0.018 4.275 4.470 -0.295 0.000 0.223 185 S C 1.906 176.474 174.600 -0.053 0.000 1.032 185 S CA 0.681 58.863 58.200 -0.031 0.000 1.005 185 S CB -0.487 62.666 63.200 -0.079 0.000 0.867 185 S HN 0.225 nan 8.310 nan 0.000 0.449 186 L N 0.732 121.897 121.223 -0.096 0.000 2.191 186 L HA 0.080 4.243 4.340 -0.295 0.000 0.212 186 L C 2.083 178.952 176.870 -0.002 0.000 1.103 186 L CA 1.458 56.246 54.840 -0.086 0.000 0.769 186 L CB -0.510 41.464 42.059 -0.140 0.000 0.908 186 L HN 0.226 nan 8.230 nan 0.000 0.438 187 M N -1.479 118.142 119.600 0.034 0.000 2.200 187 M HA -0.077 4.226 4.480 -0.295 0.000 0.265 187 M C 1.962 178.303 176.300 0.068 0.000 1.066 187 M CA 1.624 56.974 55.300 0.084 0.000 1.127 187 M CB -0.380 32.262 32.600 0.069 0.000 1.379 187 M HN 0.191 nan 8.290 nan 0.000 0.420 188 L N -0.908 120.335 121.223 0.035 0.000 2.141 188 L HA -0.116 4.047 4.340 -0.295 0.000 0.209 188 L C 2.157 179.020 176.870 -0.011 0.000 1.094 188 L CA 1.087 55.938 54.840 0.019 0.000 0.763 188 L CB -0.709 41.357 42.059 0.012 0.000 0.908 188 L HN 0.338 nan 8.230 nan 0.000 0.437 189 A N -1.202 121.601 122.820 -0.028 0.000 2.178 189 A HA 0.148 4.291 4.320 -0.295 0.000 0.211 189 A C 1.983 179.507 177.584 -0.099 0.000 1.157 189 A CA 0.538 52.541 52.037 -0.056 0.000 0.780 189 A CB 0.035 19.002 19.000 -0.055 0.000 0.828 189 A HN 0.352 nan 8.150 nan 0.000 0.476 190 L N -3.261 117.896 121.223 -0.109 0.000 2.515 190 L HA 0.238 4.401 4.340 -0.295 0.000 0.202 190 L C -0.064 176.459 176.870 -0.579 0.000 1.056 190 L CA 0.425 55.084 54.840 -0.302 0.000 0.847 190 L CB 0.404 42.350 42.059 -0.188 0.000 1.131 190 L HN 0.352 nan 8.230 nan 0.000 0.484 191 Y N -0.884 119.400 120.300 -0.028 0.000 2.511 191 Y HA 0.297 4.669 4.550 -0.298 0.000 0.356 191 Y C -1.970 173.917 175.900 -0.021 0.000 1.002 191 Y CA -1.841 56.242 58.100 -0.027 0.000 1.127 191 Y CB 0.214 38.652 38.460 -0.035 0.000 1.137 191 Y HN -0.070 nan 8.280 nan 0.000 0.652 192 P HA -0.172 nan 4.420 nan 0.000 0.216 192 P C 1.000 178.331 177.300 0.052 0.000 1.150 192 P CA 1.695 64.819 63.100 0.041 0.000 0.843 192 P CB 0.460 32.165 31.700 0.008 0.000 0.787 193 D N -0.663 119.771 120.400 0.057 0.000 2.218 193 D HA -0.090 4.373 4.640 -0.295 0.000 0.204 193 D C 1.594 177.921 176.300 0.045 0.000 0.976 193 D CA 0.970 54.999 54.000 0.047 0.000 0.853 193 D CB -0.265 40.564 40.800 0.047 0.000 0.939 193 D HN 0.282 nan 8.370 nan 0.000 0.481 194 L N 0.600 121.860 121.223 0.060 0.000 2.612 194 L HA 0.128 4.290 4.340 -0.295 0.000 0.230 194 L C 0.529 177.404 176.870 0.010 0.000 1.140 194 L CA -0.134 54.718 54.840 0.020 0.000 0.896 194 L CB 0.654 42.709 42.059 -0.007 0.000 1.065 194 L HN -0.171 nan 8.230 nan 0.000 0.447 195 V N -0.689 119.248 119.914 0.039 0.000 2.686 195 V HA 0.439 4.382 4.120 -0.295 0.000 0.306 195 V C -1.837 174.303 176.094 0.077 0.000 1.065 195 V CA -0.465 61.868 62.300 0.055 0.000 0.894 195 V CB 2.529 34.399 31.823 0.078 0.000 1.004 195 V HN 0.112 nan 8.190 nan 0.000 0.424 196 D N 5.830 126.295 120.400 0.108 0.000 2.408 196 D HA 0.302 4.764 4.640 -0.295 0.000 0.261 196 D C 0.998 177.374 176.300 0.126 0.000 1.190 196 D CA -0.513 53.546 54.000 0.099 0.000 0.910 196 D CB 1.113 41.961 40.800 0.080 0.000 1.097 196 D HN 0.381 nan 8.370 nan 0.000 0.522 197 L N 2.303 123.581 121.223 0.090 0.000 2.270 197 L HA -0.144 4.019 4.340 -0.295 0.000 0.217 197 L C 1.561 178.445 176.870 0.024 0.000 1.107 197 L CA 1.557 56.424 54.840 0.044 0.000 0.772 197 L CB -0.496 41.573 42.059 0.016 0.000 0.902 197 L HN 0.615 nan 8.230 nan 0.000 0.439 198 E N -0.653 119.573 120.200 0.043 0.000 2.347 198 E HA -0.152 4.021 4.350 -0.295 0.000 0.196 198 E C 1.816 178.447 176.600 0.052 0.000 1.008 198 E CA 0.359 56.780 56.400 0.036 0.000 0.852 198 E CB 0.099 29.821 29.700 0.035 0.000 0.783 198 E HN 0.502 nan 8.360 nan 0.000 0.505 199 R N 0.310 120.864 120.500 0.088 0.000 2.312 199 R HA 0.108 4.271 4.340 -0.295 0.000 0.205 199 R C 0.197 176.561 176.300 0.106 0.000 0.904 199 R CA -0.151 56.025 56.100 0.128 0.000 1.052 199 R CB 0.616 31.027 30.300 0.186 0.000 1.014 199 R HN -0.084 nan 8.270 nan 0.000 0.503 200 V N 2.606 122.527 119.914 0.012 0.000 2.475 200 V HA -0.057 3.885 4.120 -0.295 0.000 0.292 200 V C 0.404 176.453 176.094 -0.075 0.000 1.003 200 V CA 0.512 62.727 62.300 -0.143 0.000 1.120 200 V CB 0.836 32.497 31.823 -0.271 0.000 0.937 200 V HN -0.028 nan 8.190 nan 0.000 0.476 201 V N 5.778 125.647 119.914 -0.074 0.000 2.322 201 V HA 0.142 4.085 4.120 -0.295 0.000 0.258 201 V C 0.601 176.715 176.094 0.034 0.000 1.074 201 V CA -0.398 61.873 62.300 -0.047 0.000 0.909 201 V CB 0.776 32.508 31.823 -0.151 0.000 1.090 201 V HN 0.878 nan 8.190 nan 0.000 0.486 202 D N 5.163 125.560 120.400 -0.006 0.000 2.423 202 D HA 0.115 4.578 4.640 -0.295 0.000 0.238 202 D C -0.174 176.154 176.300 0.046 0.000 1.142 202 D CA 0.469 54.445 54.000 -0.041 0.000 0.884 202 D CB 0.524 41.289 40.800 -0.059 0.000 1.199 202 D HN 0.823 nan 8.370 nan 0.000 0.438 203 H N -0.420 118.619 119.070 -0.051 0.000 3.003 203 H HA 0.398 4.778 4.556 -0.292 0.000 0.327 203 H C -3.028 172.273 175.328 -0.044 0.000 1.353 203 H CA -1.649 54.372 56.048 -0.046 0.000 1.142 203 H CB 0.153 29.888 29.762 -0.046 0.000 1.864 203 H HN 0.104 nan 8.280 nan 0.000 0.529 204 P HA 0.213 nan 4.420 nan 0.000 0.271 204 P C -2.519 174.761 177.300 -0.033 0.000 1.218 204 P CA -1.009 62.061 63.100 -0.050 0.000 0.780 204 P CB -0.126 31.563 31.700 -0.019 0.000 0.901 205 P HA -0.005 nan 4.420 nan 0.000 0.264 205 P C -0.442 176.826 177.300 -0.054 0.000 1.179 205 P CA 0.454 63.513 63.100 -0.068 0.000 0.763 205 P CB 0.191 31.836 31.700 -0.092 0.000 0.806 206 A N 3.083 125.880 122.820 -0.039 0.000 2.477 206 A HA 0.407 4.549 4.320 -0.295 0.000 0.246 206 A C 0.307 177.652 177.584 -0.399 0.000 1.078 206 A CA 0.654 52.552 52.037 -0.232 0.000 0.770 206 A CB -0.239 18.668 19.000 -0.156 0.000 1.011 206 A HN 0.492 nan 8.150 nan 0.000 0.494 207 T N 1.804 115.968 114.554 -0.649 0.000 2.876 207 T HA 0.692 4.865 4.350 -0.295 0.000 0.289 207 T C -1.046 173.153 174.700 -0.836 0.000 1.014 207 T CA 0.043 61.832 62.100 -0.519 0.000 0.986 207 T CB 0.595 69.299 68.868 -0.272 0.000 1.021 207 T HN 0.418 nan 8.240 nan 0.000 0.458 208 F N 1.218 121.099 119.950 -0.114 0.000 2.613 208 F HA 0.600 4.947 4.527 -0.300 0.000 0.314 208 F C -2.160 173.518 175.800 -0.205 0.000 1.075 208 F CA -2.212 55.689 58.000 -0.165 0.000 0.945 208 F CB 0.626 39.520 39.000 -0.177 0.000 1.310 208 F HN 0.342 nan 8.300 nan 0.000 0.467 209 P HA 0.257 nan 4.420 nan 0.000 0.273 209 P C -2.391 174.746 177.300 -0.270 0.000 1.250 209 P CA -1.226 61.702 63.100 -0.286 0.000 0.793 209 P CB 0.028 31.306 31.700 -0.703 0.000 1.011 210 P HA 0.053 nan 4.420 nan 0.000 0.269 210 P C -0.957 176.402 177.300 0.097 0.000 1.461 210 P CA 0.501 63.609 63.100 0.013 0.000 0.809 210 P CB -0.688 31.066 31.700 0.090 0.000 1.503 211 Y N -4.011 116.304 120.300 0.025 0.000 2.728 211 Y HA 0.712 5.086 4.550 -0.293 0.000 0.330 211 Y C -0.984 174.905 175.900 -0.018 0.000 1.234 211 Y CA -1.624 56.485 58.100 0.015 0.000 1.070 211 Y CB 0.639 39.111 38.460 0.021 0.000 1.300 211 Y HN -0.356 nan 8.280 nan 0.000 0.467 212 D N 0.299 120.843 120.400 0.240 0.000 2.350 212 D HA 0.652 5.114 4.640 -0.295 0.000 0.238 212 D C -1.370 174.973 176.300 0.073 0.000 0.989 212 D CA -0.370 53.648 54.000 0.030 0.000 0.921 212 D CB 2.951 43.747 40.800 -0.007 0.000 1.297 212 D HN 0.451 nan 8.370 nan 0.000 0.490 213 V N 1.952 121.743 119.914 -0.205 0.000 2.656 213 V HA 0.536 4.479 4.120 -0.295 0.000 0.307 213 V C -0.950 174.884 176.094 -0.434 0.000 1.051 213 V CA -0.664 61.551 62.300 -0.141 0.000 0.893 213 V CB 1.649 33.470 31.823 -0.004 0.000 0.999 213 V HN 0.398 nan 8.190 nan 0.000 0.426 214 F N 2.579 122.557 119.950 0.046 0.000 2.569 214 F HA 0.653 5.002 4.527 -0.296 0.000 0.312 214 F C -1.961 173.851 175.800 0.020 0.000 1.109 214 F CA -1.815 56.203 58.000 0.030 0.000 0.919 214 F CB 1.508 40.532 39.000 0.039 0.000 1.211 214 F HN 0.360 nan 8.300 nan 0.000 0.446 215 P HA 0.119 nan 4.420 nan 0.000 0.267 215 P C -0.737 176.578 177.300 0.025 0.000 1.200 215 P CA -0.393 62.803 63.100 0.160 0.000 0.772 215 P CB 0.682 32.429 31.700 0.079 0.000 0.855 216 V N 2.316 122.228 119.914 -0.003 0.000 2.617 216 V HA -0.030 3.913 4.120 -0.295 0.000 0.304 216 V C 0.031 175.987 176.094 -0.231 0.000 1.040 216 V CA 0.084 62.279 62.300 -0.175 0.000 1.149 216 V CB 0.219 31.979 31.823 -0.107 0.000 0.914 216 V HN 0.554 nan 8.190 nan 0.000 0.487 217 D N 8.089 128.356 120.400 -0.222 0.000 2.380 217 D HA 0.391 4.854 4.640 -0.295 0.000 0.230 217 D C -1.647 174.498 176.300 -0.257 0.000 1.154 217 D CA -2.252 51.632 54.000 -0.192 0.000 0.859 217 D CB 1.859 42.600 40.800 -0.100 0.000 1.045 217 D HN 0.351 nan 8.370 nan 0.000 0.495 218 P HA -0.126 nan 4.420 nan 0.000 0.218 218 P C 1.013 178.245 177.300 -0.113 0.000 1.148 218 P CA 1.270 64.136 63.100 -0.391 0.000 0.822 218 P CB 0.194 31.702 31.700 -0.320 0.000 0.784 219 A N 0.096 122.865 122.820 -0.085 0.000 2.076 219 A HA -0.193 3.949 4.320 -0.295 0.000 0.220 219 A C 1.961 179.541 177.584 -0.007 0.000 1.160 219 A CA 1.243 53.260 52.037 -0.034 0.000 0.653 219 A CB -0.908 18.071 19.000 -0.034 0.000 0.801 219 A HN 0.192 nan 8.150 nan 0.000 0.455 220 R N -0.546 119.960 120.500 0.009 0.000 2.310 220 R HA 0.082 4.245 4.340 -0.295 0.000 0.202 220 R C -0.386 176.017 176.300 0.171 0.000 0.933 220 R CA 0.389 56.530 56.100 0.067 0.000 1.054 220 R CB -0.130 30.229 30.300 0.099 0.000 0.985 220 R HN 0.287 nan 8.270 nan 0.000 0.489 221 T N 2.233 116.888 114.554 0.168 0.000 2.855 221 T HA 0.315 4.488 4.350 -0.295 0.000 0.281 221 T C -2.536 172.243 174.700 0.132 0.000 1.007 221 T CA -1.721 60.529 62.100 0.250 0.000 1.009 221 T CB 2.234 71.359 68.868 0.428 0.000 0.983 221 T HN -0.174 nan 8.240 nan 0.000 0.455 222 P HA 0.146 nan 4.420 nan 0.000 0.264 222 P C 0.536 177.831 177.300 -0.009 0.000 1.193 222 P CA -0.076 62.946 63.100 -0.129 0.000 0.763 222 P CB 0.386 31.797 31.700 -0.481 0.000 0.810 223 A N 6.516 129.331 122.820 -0.008 0.000 1.940 223 A HA -0.187 3.956 4.320 -0.295 0.000 0.221 223 A C -0.332 177.352 177.584 0.165 0.000 1.190 223 A CA 1.948 54.042 52.037 0.095 0.000 0.647 223 A CB -2.481 16.552 19.000 0.056 0.000 0.821 223 A HN 0.518 nan 8.150 nan 0.000 0.457 224 P HA 0.069 nan 4.420 nan 0.000 0.222 224 P C 1.100 178.445 177.300 0.075 0.000 1.147 224 P CA 1.714 64.761 63.100 -0.088 0.000 0.790 224 P CB -0.081 31.446 31.700 -0.289 0.000 0.780 225 G N -2.160 106.669 108.800 0.049 0.000 2.232 225 G HA2 -0.203 3.580 3.960 -0.295 0.000 0.226 225 G HA3 -0.203 3.580 3.960 -0.295 0.000 0.226 225 G C 0.447 175.288 174.900 -0.098 0.000 0.996 225 G CA 0.224 45.186 45.100 -0.230 0.000 0.626 225 G HN 0.516 nan 8.290 nan 0.000 0.509 226 T N -0.429 114.133 114.554 0.014 0.000 2.882 226 T HA 0.696 4.869 4.350 -0.295 0.000 0.287 226 T C 1.419 176.251 174.700 0.221 0.000 1.014 226 T CA -0.171 62.012 62.100 0.139 0.000 1.049 226 T CB 1.816 70.823 68.868 0.231 0.000 1.001 226 T HN 0.247 nan 8.240 nan 0.000 0.525 227 L N 0.656 122.039 121.223 0.266 0.000 2.616 227 L HA 0.275 4.438 4.340 -0.295 0.000 0.229 227 L C 0.895 177.912 176.870 0.245 0.000 1.110 227 L CA -0.163 54.832 54.840 0.259 0.000 0.884 227 L CB 0.067 42.247 42.059 0.201 0.000 1.115 227 L HN 0.966 nan 8.230 nan 0.000 0.481 228 S N -2.393 113.425 115.700 0.196 0.000 2.552 228 S HA 0.301 4.593 4.470 -0.295 0.000 0.272 228 S C -0.659 173.849 174.600 -0.152 0.000 1.150 228 S CA -0.689 57.484 58.200 -0.044 0.000 0.849 228 S CB 1.804 65.006 63.200 0.003 0.000 1.113 228 S HN -0.062 nan 8.310 nan 0.000 0.458 229 S N 0.570 116.046 115.700 -0.374 0.000 2.576 229 S HA 0.575 4.868 4.470 -0.295 0.000 0.276 229 S C 0.812 175.332 174.600 -0.132 0.000 1.339 229 S CA 0.024 58.045 58.200 -0.299 0.000 1.039 229 S CB 0.546 63.550 63.200 -0.327 0.000 0.902 229 S HN 1.645 nan 8.310 nan 0.000 0.516 230 A N 3.943 126.670 122.820 -0.155 0.000 2.574 230 A HA 0.269 4.411 4.320 -0.295 0.000 0.283 230 A C 1.484 178.990 177.584 -0.131 0.000 1.270 230 A CA -0.087 51.882 52.037 -0.113 0.000 0.945 230 A CB -0.253 18.680 19.000 -0.113 0.000 1.127 230 A HN 0.953 nan 8.150 nan 0.000 0.522 231 K N -0.122 120.202 120.400 -0.127 0.000 2.148 231 K HA -0.125 4.018 4.320 -0.295 0.000 0.204 231 K C 1.291 177.851 176.600 -0.066 0.000 1.050 231 K CA 2.009 58.238 56.287 -0.097 0.000 0.942 231 K CB -0.759 31.691 32.500 -0.084 0.000 0.724 231 K HN 0.287 nan 8.250 nan 0.000 0.446 232 T N -1.556 112.962 114.554 -0.061 0.000 3.194 232 T HA 0.317 4.490 4.350 -0.295 0.000 0.251 232 T C 0.688 175.352 174.700 -0.059 0.000 1.132 232 T CA -0.184 61.883 62.100 -0.053 0.000 1.028 232 T CB -0.080 68.757 68.868 -0.051 0.000 0.976 232 T HN 0.336 nan 8.240 nan 0.000 0.535 233 A N 1.851 124.641 122.820 -0.051 0.000 2.440 233 A HA 0.597 4.740 4.320 -0.295 0.000 0.251 233 A C 0.616 178.180 177.584 -0.034 0.000 1.089 233 A CA -0.390 51.623 52.037 -0.040 0.000 0.779 233 A CB 0.150 19.146 19.000 -0.006 0.000 1.022 233 A HN 0.776 nan 8.150 nan 0.000 0.492 234 S N 1.643 117.319 115.700 -0.040 0.000 2.569 234 S HA 0.501 4.794 4.470 -0.295 0.000 0.280 234 S C 0.704 175.284 174.600 -0.034 0.000 1.111 234 S CA -0.536 57.645 58.200 -0.032 0.000 0.887 234 S CB 1.504 64.683 63.200 -0.036 0.000 1.095 234 S HN 0.847 nan 8.310 nan 0.000 0.476 235 R N 0.617 121.102 120.500 -0.026 0.000 2.096 235 R HA -0.105 4.058 4.340 -0.295 0.000 0.235 235 R C 1.157 177.436 176.300 -0.035 0.000 1.127 235 R CA 2.008 58.090 56.100 -0.029 0.000 0.968 235 R CB -0.463 29.823 30.300 -0.024 0.000 0.861 235 R HN 0.785 nan 8.270 nan 0.000 0.440 236 E N 0.768 120.949 120.200 -0.031 0.000 2.085 236 E HA -0.170 4.002 4.350 -0.295 0.000 0.194 236 E C 1.884 178.463 176.600 -0.034 0.000 0.994 236 E CA 1.656 58.039 56.400 -0.029 0.000 0.801 236 E CB -0.007 29.679 29.700 -0.024 0.000 0.743 236 E HN 0.364 nan 8.360 nan 0.000 0.453 237 K N -0.332 120.040 120.400 -0.047 0.000 2.057 237 K HA -0.063 4.080 4.320 -0.295 0.000 0.207 237 K C 2.250 178.809 176.600 -0.069 0.000 1.049 237 K CA 1.186 57.437 56.287 -0.060 0.000 0.931 237 K CB -0.447 31.998 32.500 -0.091 0.000 0.714 237 K HN 0.243 nan 8.250 nan 0.000 0.440 238 G N 1.775 110.529 108.800 -0.077 0.000 2.440 238 G HA2 -0.269 3.514 3.960 -0.295 0.000 0.218 238 G HA3 -0.269 3.514 3.960 -0.295 0.000 0.218 238 G C 1.298 176.158 174.900 -0.067 0.000 1.154 238 G CA 0.737 45.781 45.100 -0.092 0.000 0.767 238 G HN 0.215 nan 8.290 nan 0.000 0.552 239 E N 0.023 120.196 120.200 -0.045 0.000 2.106 239 E HA -0.085 4.088 4.350 -0.295 0.000 0.192 239 E C 2.490 179.081 176.600 -0.014 0.000 0.984 239 E CA 0.626 57.007 56.400 -0.031 0.000 0.806 239 E CB -0.386 29.298 29.700 -0.027 0.000 0.750 239 E HN 0.413 nan 8.360 nan 0.000 0.458 240 L N 1.166 122.384 121.223 -0.008 0.000 2.027 240 L HA -0.100 4.062 4.340 -0.295 0.000 0.206 240 L C 2.211 179.107 176.870 0.043 0.000 1.074 240 L CA 1.347 56.197 54.840 0.018 0.000 0.745 240 L CB -0.506 41.566 42.059 0.021 0.000 0.898 240 L HN 0.019 nan 8.230 nan 0.000 0.433 241 I N -1.094 119.494 120.570 0.028 0.000 2.127 241 I HA -0.312 3.680 4.170 -0.295 0.000 0.241 241 I C 2.412 178.579 176.117 0.082 0.000 1.075 241 I CA 1.327 62.669 61.300 0.071 0.000 1.334 241 I CB -0.479 37.462 38.000 -0.099 0.000 1.040 241 I HN 0.334 nan 8.210 nan 0.000 0.405 242 L N 0.794 122.027 121.223 0.015 0.000 1.990 242 L HA -0.264 3.899 4.340 -0.295 0.000 0.213 242 L C 2.503 179.387 176.870 0.024 0.000 1.072 242 L CA 2.023 56.867 54.840 0.007 0.000 0.755 242 L CB -0.821 41.222 42.059 -0.027 0.000 0.889 242 L HN 0.178 nan 8.230 nan 0.000 0.432 243 E N -0.537 119.677 120.200 0.024 0.000 2.051 243 E HA -0.165 4.008 4.350 -0.295 0.000 0.192 243 E C 2.294 178.927 176.600 0.055 0.000 0.991 243 E CA 1.619 58.035 56.400 0.028 0.000 0.799 243 E CB -0.550 29.164 29.700 0.024 0.000 0.748 243 E HN 0.403 nan 8.360 nan 0.000 0.449 244 V N 0.638 120.605 119.914 0.088 0.000 2.282 244 V HA -0.367 3.576 4.120 -0.295 0.000 0.249 244 V C 2.659 178.843 176.094 0.150 0.000 1.057 244 V CA 1.980 64.359 62.300 0.130 0.000 1.032 244 V CB -0.719 31.209 31.823 0.174 0.000 0.645 244 V HN 0.322 nan 8.190 nan 0.000 0.447 245 C N -0.802 118.591 119.300 0.155 0.000 2.436 245 C HA -0.101 4.182 4.460 -0.295 0.000 0.277 245 C C 2.756 177.725 174.990 -0.035 0.000 1.241 245 C CA 0.935 60.025 59.018 0.120 0.000 1.721 245 C CB -0.845 27.008 27.740 0.189 0.000 2.043 245 C HN 0.446 nan 8.230 nan 0.000 0.472 246 V N 0.678 120.579 119.914 -0.022 0.000 2.332 246 V HA -0.248 3.695 4.120 -0.295 0.000 0.248 246 V C 2.529 178.591 176.094 -0.053 0.000 1.055 246 V CA 2.284 64.548 62.300 -0.059 0.000 1.038 246 V CB -0.802 30.998 31.823 -0.039 0.000 0.651 246 V HN 0.519 nan 8.190 nan 0.000 0.450 247 Q N 0.804 120.600 119.800 -0.006 0.000 2.046 247 Q HA -0.048 4.115 4.340 -0.295 0.000 0.200 247 Q C 2.233 178.250 176.000 0.029 0.000 0.975 247 Q CA 2.149 57.961 55.803 0.014 0.000 0.836 247 Q CB -1.077 27.684 28.738 0.040 0.000 0.896 247 Q HN 0.526 nan 8.270 nan 0.000 0.428 248 G N 0.423 109.268 108.800 0.075 0.000 2.418 248 G HA2 -0.211 3.572 3.960 -0.295 0.000 0.217 248 G HA3 -0.211 3.572 3.960 -0.295 0.000 0.217 248 G C 1.470 176.411 174.900 0.067 0.000 1.158 248 G CA 0.991 46.214 45.100 0.205 0.000 0.771 248 G HN 0.416 nan 8.290 nan 0.000 0.545 249 I N 1.231 121.574 120.570 -0.379 0.000 2.315 249 I HA -0.093 3.900 4.170 -0.295 0.000 0.248 249 I C 3.259 179.271 176.117 -0.176 0.000 1.117 249 I CA 0.805 61.763 61.300 -0.571 0.000 1.404 249 I CB -0.166 37.438 38.000 -0.660 0.000 1.071 249 I HN 0.234 nan 8.210 nan 0.000 0.419 250 A N 0.632 123.389 122.820 -0.105 0.000 1.902 250 A HA -0.233 3.910 4.320 -0.295 0.000 0.217 250 A C 1.956 179.543 177.584 0.004 0.000 1.181 250 A CA 2.033 54.047 52.037 -0.038 0.000 0.623 250 A CB -0.543 18.440 19.000 -0.029 0.000 0.818 250 A HN 0.345 nan 8.150 nan 0.000 0.443 251 D N 0.065 120.481 120.400 0.027 0.000 2.117 251 D HA -0.022 4.441 4.640 -0.295 0.000 0.198 251 D C 2.256 178.592 176.300 0.061 0.000 0.982 251 D CA 1.406 55.435 54.000 0.049 0.000 0.828 251 D CB -0.472 40.369 40.800 0.068 0.000 0.967 251 D HN 0.422 nan 8.370 nan 0.000 0.464 252 A N 1.096 123.977 122.820 0.102 0.000 1.908 252 A HA -0.157 3.986 4.320 -0.295 0.000 0.218 252 A C 2.370 179.968 177.584 0.024 0.000 1.181 252 A CA 0.968 53.068 52.037 0.106 0.000 0.627 252 A CB -0.766 18.392 19.000 0.263 0.000 0.818 252 A HN 0.196 nan 8.150 nan 0.000 0.445 253 I N -0.381 120.209 120.570 0.034 0.000 2.361 253 I HA -0.189 3.804 4.170 -0.295 0.000 0.251 253 I C 2.627 178.790 176.117 0.077 0.000 1.133 253 I CA 1.011 62.352 61.300 0.069 0.000 1.413 253 I CB -0.595 37.479 38.000 0.124 0.000 1.073 253 I HN 0.414 nan 8.210 nan 0.000 0.424 254 G N -0.026 108.805 108.800 0.052 0.000 2.408 254 G HA2 -0.201 3.582 3.960 -0.295 0.000 0.217 254 G HA3 -0.201 3.582 3.960 -0.295 0.000 0.217 254 G C 1.611 176.526 174.900 0.025 0.000 1.150 254 G CA 0.261 45.391 45.100 0.049 0.000 0.776 254 G HN 0.273 nan 8.290 nan 0.000 0.542 255 Q N 0.164 119.962 119.800 -0.004 0.000 2.016 255 Q HA -0.056 4.107 4.340 -0.295 0.000 0.200 255 Q C 2.533 178.481 176.000 -0.086 0.000 0.978 255 Q CA 1.042 56.826 55.803 -0.030 0.000 0.833 255 Q CB -0.235 28.486 28.738 -0.027 0.000 0.895 255 Q HN 0.398 nan 8.270 nan 0.000 0.427 256 E N -0.463 119.623 120.200 -0.190 0.000 2.158 256 E HA -0.010 4.163 4.350 -0.295 0.000 0.191 256 E C 0.288 176.604 176.600 -0.473 0.000 0.982 256 E CA 0.524 56.673 56.400 -0.418 0.000 0.823 256 E CB 0.105 29.391 29.700 -0.691 0.000 0.766 256 E HN 0.279 nan 8.360 nan 0.000 0.468 257 F N 1.112 121.057 119.950 -0.009 0.000 2.530 257 F HA 0.297 4.647 4.527 -0.295 0.000 0.318 257 F C -2.208 173.580 175.800 -0.020 0.000 1.356 257 F CA -2.411 55.576 58.000 -0.022 0.000 1.135 257 F CB 1.178 40.159 39.000 -0.032 0.000 1.315 257 F HN -0.274 nan 8.300 nan 0.000 0.549 258 P HA 0.070 nan 4.420 nan 0.000 0.263 258 P C -2.377 174.962 177.300 0.066 0.000 1.195 258 P CA -0.774 62.370 63.100 0.073 0.000 0.762 258 P CB 0.116 31.841 31.700 0.042 0.000 0.799 259 P HA 0.016 nan 4.420 nan 0.000 0.264 259 P C -1.222 176.087 177.300 0.016 0.000 1.183 259 P CA 0.455 63.568 63.100 0.022 0.000 0.763 259 P CB 0.625 32.333 31.700 0.013 0.000 0.807 260 T N 0.000 114.558 114.554 0.006 0.000 3.816 260 T HA 0.000 4.173 4.350 -0.295 0.000 0.228 260 T CA 0.000 62.102 62.100 0.004 0.000 1.349 260 T CB 0.000 68.868 68.868 0.000 0.000 0.612 260 T HN 0.000 nan 8.240 nan 0.000 0.658