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 1wwz_1_B DATA FIRST_RESID 3 DATA SEQUENCE EIKIEKLKKL DKKALNELID VYMSGYEGLE EYGGEGRDYA RNYIKWCWKK DATA SEQUENCE ASDGFFVAKV GDKIVGFIVC DKDWFSKYEG RIVGAIHEFV VDKKFQGKGI DATA SEQUENCE GRKLLITCLD FLGKYNDTIE LWVGEKNYGA MNLYEKFGFK KVGKSGIWVR DATA SEQUENCE MIKRQNL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.630 176.600 0.050 0.000 1.382 3 E CA 0.000 56.432 56.400 0.054 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 I N 1.242 121.843 120.570 0.053 0.000 2.395 4 I HA 0.334 4.503 4.170 -0.002 0.000 0.289 4 I C -0.220 175.921 176.117 0.039 0.000 1.023 4 I CA -0.682 60.644 61.300 0.043 0.000 1.350 4 I CB 0.758 38.792 38.000 0.056 0.000 1.409 4 I HN 0.259 nan 8.210 nan 0.000 0.507 5 K N 6.889 127.309 120.400 0.034 0.000 2.345 5 K HA 0.561 4.880 4.320 -0.002 0.000 0.255 5 K C -0.935 175.700 176.600 0.057 0.000 0.934 5 K CA -0.701 55.611 56.287 0.042 0.000 0.801 5 K CB 2.581 35.103 32.500 0.037 0.000 1.137 5 K HN 0.362 nan 8.250 nan 0.000 0.424 6 I N 3.043 123.652 120.570 0.066 0.000 2.354 6 I HA 0.318 4.487 4.170 -0.002 0.000 0.292 6 I C 0.329 176.519 176.117 0.121 0.000 0.989 6 I CA -0.525 60.830 61.300 0.091 0.000 1.188 6 I CB 1.323 39.353 38.000 0.051 0.000 1.342 6 I HN 0.657 nan 8.210 nan 0.000 0.457 7 E N 4.597 124.912 120.200 0.190 0.000 2.413 7 E HA 0.443 4.792 4.350 -0.002 0.000 0.277 7 E C -1.220 175.581 176.600 0.336 0.000 0.958 7 E CA -1.151 55.383 56.400 0.223 0.000 0.779 7 E CB 2.450 32.231 29.700 0.135 0.000 1.278 7 E HN 0.368 nan 8.360 nan 0.000 0.456 8 K N 1.674 122.264 120.400 0.315 0.000 2.322 8 K HA 0.172 4.491 4.320 -0.002 0.000 0.283 8 K C -0.484 176.167 176.600 0.084 0.000 1.042 8 K CA -0.641 55.727 56.287 0.135 0.000 0.958 8 K CB 0.617 33.128 32.500 0.018 0.000 0.984 8 K HN 0.505 nan 8.250 nan 0.000 0.473 9 L N 5.198 126.467 121.223 0.076 0.000 2.410 9 L HA 0.070 4.409 4.340 -0.002 0.000 0.273 9 L C 0.610 177.528 176.870 0.080 0.000 1.144 9 L CA 0.672 55.515 54.840 0.004 0.000 0.863 9 L CB 0.709 42.667 42.059 -0.169 0.000 1.140 9 L HN 0.662 nan 8.230 nan 0.000 0.463 10 K N 3.797 124.208 120.400 0.019 0.000 2.323 10 K HA 0.159 4.478 4.320 -0.002 0.000 0.197 10 K C 0.020 176.682 176.600 0.104 0.000 1.043 10 K CA 0.490 56.832 56.287 0.091 0.000 0.997 10 K CB 0.161 32.682 32.500 0.036 0.000 0.807 10 K HN 0.574 nan 8.250 nan 0.000 0.497 11 K N 0.671 120.980 120.400 -0.151 0.000 2.561 11 K HA 0.172 4.491 4.320 -0.002 0.000 0.254 11 K C -1.574 174.621 176.600 -0.675 0.000 0.942 11 K CA -0.540 55.593 56.287 -0.257 0.000 0.818 11 K CB 1.366 33.786 32.500 -0.132 0.000 1.306 11 K HN -0.153 nan 8.250 nan 0.000 0.435 12 L N 5.467 126.104 121.223 -0.976 0.000 2.466 12 L HA 0.223 4.562 4.340 -0.002 0.000 0.248 12 L C -0.702 175.847 176.870 -0.536 0.000 1.240 12 L CA -0.049 54.151 54.840 -1.066 0.000 1.180 12 L CB -0.517 40.553 42.059 -1.648 0.000 1.413 12 L HN 0.596 nan 8.230 nan 0.000 0.406 13 D N -0.058 120.112 120.400 -0.383 0.000 2.451 13 D HA 0.074 4.713 4.640 -0.002 0.000 0.259 13 D C 1.011 177.183 176.300 -0.213 0.000 1.201 13 D CA -0.507 53.351 54.000 -0.238 0.000 1.028 13 D CB 0.667 41.364 40.800 -0.173 0.000 1.095 13 D HN 0.189 nan 8.370 nan 0.000 0.539 14 K N -0.195 120.116 120.400 -0.148 0.000 2.044 14 K HA -0.274 4.045 4.320 -0.002 0.000 0.210 14 K C 1.859 178.389 176.600 -0.117 0.000 1.049 14 K CA 1.656 57.871 56.287 -0.120 0.000 0.927 14 K CB -0.084 32.366 32.500 -0.083 0.000 0.713 14 K HN 0.423 nan 8.250 nan 0.000 0.443 15 K N -0.031 120.303 120.400 -0.110 0.000 2.009 15 K HA -0.160 4.159 4.320 -0.002 0.000 0.210 15 K C 2.015 178.543 176.600 -0.119 0.000 1.049 15 K CA 1.449 57.679 56.287 -0.095 0.000 0.929 15 K CB -0.260 32.191 32.500 -0.081 0.000 0.714 15 K HN 0.255 nan 8.250 nan 0.000 0.440 16 A N 1.238 123.953 122.820 -0.174 0.000 1.902 16 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 16 A C 2.055 179.495 177.584 -0.239 0.000 1.181 16 A CA 1.336 53.240 52.037 -0.222 0.000 0.623 16 A CB -0.661 18.143 19.000 -0.328 0.000 0.818 16 A HN 0.400 nan 8.150 nan 0.000 0.443 17 L N 0.616 121.684 121.223 -0.258 0.000 2.012 17 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 17 L C 1.844 178.636 176.870 -0.130 0.000 1.073 17 L CA 2.224 56.925 54.840 -0.233 0.000 0.748 17 L CB -0.894 41.033 42.059 -0.220 0.000 0.891 17 L HN 0.354 nan 8.230 nan 0.000 0.431 18 N N -0.199 118.446 118.700 -0.092 0.000 2.244 18 N HA -0.166 4.572 4.740 -0.002 0.000 0.183 18 N C 1.700 177.206 175.510 -0.007 0.000 1.016 18 N CA 1.379 54.408 53.050 -0.036 0.000 0.866 18 N CB -0.070 38.401 38.487 -0.027 0.000 0.980 18 N HN 0.573 nan 8.380 nan 0.000 0.430 19 E N 0.572 120.755 120.200 -0.030 0.000 2.106 19 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 19 E C 2.008 178.633 176.600 0.041 0.000 0.984 19 E CA 0.470 56.872 56.400 0.004 0.000 0.806 19 E CB -0.008 29.679 29.700 -0.022 0.000 0.750 19 E HN 0.295 nan 8.360 nan 0.000 0.458 20 L N 0.618 121.826 121.223 -0.024 0.000 2.093 20 L HA -0.151 4.187 4.340 -0.002 0.000 0.208 20 L C 2.384 179.350 176.870 0.159 0.000 1.085 20 L CA 0.826 55.650 54.840 -0.026 0.000 0.755 20 L CB -0.243 41.635 42.059 -0.300 0.000 0.904 20 L HN 0.142 nan 8.230 nan 0.000 0.435 21 I N -0.271 120.362 120.570 0.105 0.000 2.226 21 I HA -0.282 3.886 4.170 -0.002 0.000 0.245 21 I C 2.080 178.349 176.117 0.253 0.000 1.100 21 I CA 1.083 62.494 61.300 0.185 0.000 1.374 21 I CB -0.383 37.674 38.000 0.096 0.000 1.057 21 I HN 0.264 nan 8.210 nan 0.000 0.413 22 D N 0.590 121.098 120.400 0.180 0.000 2.104 22 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 22 D C 2.376 178.809 176.300 0.221 0.000 0.994 22 D CA 1.215 55.319 54.000 0.174 0.000 0.830 22 D CB -0.404 40.471 40.800 0.124 0.000 0.959 22 D HN 0.137 nan 8.370 nan 0.000 0.452 23 V N 0.444 120.517 119.914 0.265 0.000 2.295 23 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 23 V C 2.217 178.512 176.094 0.335 0.000 1.049 23 V CA 1.470 63.946 62.300 0.293 0.000 1.024 23 V CB -0.657 31.400 31.823 0.390 0.000 0.648 23 V HN 0.184 nan 8.190 nan 0.000 0.447 24 Y N -0.239 120.295 120.300 0.391 0.000 2.128 24 Y HA -0.274 4.275 4.550 -0.002 0.000 0.284 24 Y C 2.600 178.717 175.900 0.362 0.000 1.154 24 Y CA 1.939 60.307 58.100 0.446 0.000 1.149 24 Y CB -0.129 38.646 38.460 0.524 0.000 0.976 24 Y HN 0.097 nan 8.280 nan 0.000 0.505 25 M N -0.846 119.019 119.600 0.442 0.000 2.159 25 M HA -0.217 4.262 4.480 -0.002 0.000 0.263 25 M C 2.550 178.942 176.300 0.153 0.000 1.063 25 M CA 1.813 57.294 55.300 0.303 0.000 1.110 25 M CB -1.466 31.291 32.600 0.262 0.000 1.374 25 M HN 0.359 nan 8.290 nan 0.000 0.411 26 S N 0.360 116.133 115.700 0.122 0.000 2.348 26 S HA -0.085 4.383 4.470 -0.002 0.000 0.221 26 S C 2.032 176.605 174.600 -0.045 0.000 1.033 26 S CA 1.733 59.963 58.200 0.050 0.000 1.010 26 S CB -0.611 62.631 63.200 0.071 0.000 0.891 26 S HN 0.551 nan 8.310 nan 0.000 0.442 27 G N -0.964 107.762 108.800 -0.124 0.000 2.432 27 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.219 27 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.219 27 G C 0.651 175.233 174.900 -0.529 0.000 1.135 27 G CA 0.624 45.509 45.100 -0.358 0.000 0.767 27 G HN 0.624 nan 8.290 nan 0.000 0.550 28 Y N 0.641 120.803 120.300 -0.230 0.000 2.746 28 Y HA 0.305 4.853 4.550 -0.002 0.000 0.312 28 Y C 0.574 176.420 175.900 -0.091 0.000 1.117 28 Y CA -0.925 57.049 58.100 -0.209 0.000 1.324 28 Y CB -0.414 37.827 38.460 -0.365 0.000 1.173 28 Y HN 0.324 nan 8.280 nan 0.000 0.529 29 E N -0.024 120.181 120.200 0.010 0.000 2.238 29 E HA -0.308 4.041 4.350 -0.002 0.000 0.219 29 E C 1.484 178.120 176.600 0.060 0.000 1.275 29 E CA 0.619 57.031 56.400 0.021 0.000 0.714 29 E CB -1.389 28.307 29.700 -0.006 0.000 1.154 29 E HN 0.834 nan 8.360 nan 0.000 0.363 30 G N -0.091 108.769 108.800 0.101 0.000 2.184 30 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.264 30 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.264 30 G C 0.591 175.580 174.900 0.149 0.000 0.975 30 G CA 0.052 45.224 45.100 0.121 0.000 0.642 30 G HN 0.588 nan 8.290 nan 0.000 0.536 31 L N -0.888 120.431 121.223 0.159 0.000 3.762 31 L HA -0.255 4.084 4.340 -0.002 0.000 0.460 31 L C 1.811 178.725 176.870 0.074 0.000 1.255 31 L CA 1.150 56.092 54.840 0.169 0.000 0.783 31 L CB -1.542 40.730 42.059 0.355 0.000 1.600 31 L HN 0.651 nan 8.230 nan 0.000 0.862 32 E N 0.174 120.379 120.200 0.010 0.000 2.209 32 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 32 E C 1.614 178.149 176.600 -0.109 0.000 0.993 32 E CA 1.474 57.859 56.400 -0.025 0.000 0.819 32 E CB 0.011 29.696 29.700 -0.025 0.000 0.745 32 E HN 0.677 nan 8.360 nan 0.000 0.477 33 E N -0.155 119.896 120.200 -0.249 0.000 2.204 33 E HA -0.177 4.172 4.350 -0.002 0.000 0.195 33 E C 1.035 177.346 176.600 -0.483 0.000 0.990 33 E CA 0.878 57.030 56.400 -0.413 0.000 0.821 33 E CB 0.013 29.336 29.700 -0.628 0.000 0.750 33 E HN 0.399 nan 8.360 nan 0.000 0.477 34 Y N -0.364 119.846 120.300 -0.149 0.000 2.482 34 Y HA 0.186 4.735 4.550 -0.002 0.000 0.270 34 Y C 1.571 177.446 175.900 -0.042 0.000 1.152 34 Y CA 0.317 58.305 58.100 -0.186 0.000 1.292 34 Y CB 0.072 38.316 38.460 -0.359 0.000 1.070 34 Y HN 0.044 nan 8.280 nan 0.000 0.528 35 G N 0.844 109.693 108.800 0.080 0.000 2.596 35 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.295 35 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.295 35 G C 1.547 176.517 174.900 0.116 0.000 1.240 35 G CA 0.225 45.372 45.100 0.079 0.000 0.985 35 G HN 0.568 nan 8.290 nan 0.000 0.555 36 G N -0.287 108.574 108.800 0.101 0.000 2.535 36 G HA2 0.136 4.095 3.960 -0.002 0.000 0.218 36 G HA3 0.136 4.095 3.960 -0.002 0.000 0.218 36 G C 1.249 176.226 174.900 0.128 0.000 1.122 36 G CA 1.494 46.653 45.100 0.099 0.000 0.769 36 G HN 0.733 nan 8.290 nan 0.000 0.549 37 E N 0.011 120.321 120.200 0.182 0.000 2.463 37 E HA 0.150 4.499 4.350 -0.002 0.000 0.193 37 E C 2.431 179.217 176.600 0.310 0.000 1.041 37 E CA 0.050 56.590 56.400 0.234 0.000 0.879 37 E CB 0.279 30.172 29.700 0.321 0.000 0.997 37 E HN 0.338 nan 8.360 nan 0.000 0.478 38 G N 1.878 110.837 108.800 0.265 0.000 2.529 38 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.219 38 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.219 38 G C 1.563 176.604 174.900 0.235 0.000 1.177 38 G CA 0.563 45.829 45.100 0.278 0.000 0.773 38 G HN 0.182 nan 8.290 nan 0.000 0.573 39 R N 0.258 120.862 120.500 0.173 0.000 2.127 39 R HA -0.061 4.278 4.340 -0.002 0.000 0.238 39 R C 2.181 178.525 176.300 0.074 0.000 1.134 39 R CA 1.353 57.530 56.100 0.128 0.000 0.975 39 R CB -0.236 30.121 30.300 0.095 0.000 0.865 39 R HN 0.313 nan 8.270 nan 0.000 0.447 40 D N -0.251 120.183 120.400 0.056 0.000 2.144 40 D HA -0.153 4.485 4.640 -0.002 0.000 0.200 40 D C 1.688 177.893 176.300 -0.159 0.000 0.978 40 D CA 1.321 55.285 54.000 -0.060 0.000 0.833 40 D CB -0.248 40.488 40.800 -0.107 0.000 0.961 40 D HN 0.273 nan 8.370 nan 0.000 0.470 41 Y N 1.370 121.571 120.300 -0.165 0.000 2.200 41 Y HA -0.085 4.464 4.550 -0.002 0.000 0.290 41 Y C 2.552 178.349 175.900 -0.172 0.000 1.137 41 Y CA 1.106 59.043 58.100 -0.272 0.000 1.163 41 Y CB -0.321 37.775 38.460 -0.608 0.000 0.988 41 Y HN -0.078 nan 8.280 nan 0.000 0.518 42 A N 0.252 123.089 122.820 0.028 0.000 1.902 42 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 42 A C 2.251 179.784 177.584 -0.085 0.000 1.181 42 A CA 1.767 53.727 52.037 -0.129 0.000 0.623 42 A CB -0.739 18.267 19.000 0.010 0.000 0.818 42 A HN 0.425 nan 8.150 nan 0.000 0.443 43 R N -0.189 120.287 120.500 -0.039 0.000 2.094 43 R HA -0.193 4.145 4.340 -0.002 0.000 0.239 43 R C 1.825 178.101 176.300 -0.039 0.000 1.137 43 R CA 1.975 58.047 56.100 -0.048 0.000 0.943 43 R CB -0.382 29.888 30.300 -0.050 0.000 0.850 43 R HN 0.533 nan 8.270 nan 0.000 0.433 44 N N -0.252 118.418 118.700 -0.049 0.000 2.166 44 N HA -0.208 4.531 4.740 -0.002 0.000 0.186 44 N C 1.542 177.109 175.510 0.094 0.000 1.019 44 N CA 1.181 54.222 53.050 -0.015 0.000 0.856 44 N CB -0.462 37.967 38.487 -0.097 0.000 0.993 44 N HN 0.337 nan 8.380 nan 0.000 0.426 45 Y N 1.576 121.832 120.300 -0.072 0.000 2.200 45 Y HA 0.032 4.581 4.550 -0.002 0.000 0.290 45 Y C 2.154 178.123 175.900 0.114 0.000 1.137 45 Y CA 0.920 59.006 58.100 -0.024 0.000 1.163 45 Y CB -0.473 37.891 38.460 -0.161 0.000 0.988 45 Y HN -0.061 nan 8.280 nan 0.000 0.518 46 I N 0.131 120.646 120.570 -0.092 0.000 2.226 46 I HA -0.311 3.858 4.170 -0.002 0.000 0.245 46 I C 2.354 178.497 176.117 0.043 0.000 1.100 46 I CA 1.498 62.748 61.300 -0.084 0.000 1.374 46 I CB -0.358 37.590 38.000 -0.086 0.000 1.057 46 I HN 0.114 nan 8.210 nan 0.000 0.413 47 K N -0.319 120.107 120.400 0.045 0.000 2.097 47 K HA -0.249 4.070 4.320 -0.002 0.000 0.206 47 K C 1.942 178.644 176.600 0.169 0.000 1.049 47 K CA 1.818 58.160 56.287 0.092 0.000 0.933 47 K CB -0.301 32.232 32.500 0.054 0.000 0.717 47 K HN 0.362 nan 8.250 nan 0.000 0.442 48 W N 1.141 122.434 121.300 -0.010 0.000 2.355 48 W HA -0.254 4.405 4.660 -0.002 0.000 0.309 48 W C 2.051 178.548 176.519 -0.037 0.000 1.206 48 W CA 1.156 58.491 57.345 -0.016 0.000 1.284 48 W CB -0.435 29.021 29.460 -0.005 0.000 1.145 48 W HN 0.021 nan 8.180 nan 0.000 0.502 49 C N -0.226 119.164 119.300 0.150 0.000 2.413 49 C HA -0.248 4.211 4.460 -0.002 0.000 0.276 49 C C 2.599 177.663 174.990 0.125 0.000 1.248 49 C CA 1.203 60.243 59.018 0.036 0.000 1.742 49 C CB -1.896 25.882 27.740 0.063 0.000 2.017 49 C HN 0.684 nan 8.230 nan 0.000 0.481 50 W N 1.875 123.208 121.300 0.055 0.000 2.358 50 W HA -0.163 4.496 4.660 -0.002 0.000 0.303 50 W C 2.456 178.894 176.519 -0.136 0.000 1.208 50 W CA 1.832 59.160 57.345 -0.028 0.000 1.274 50 W CB -0.483 28.834 29.460 -0.238 0.000 1.138 50 W HN 0.351 nan 8.180 nan 0.000 0.515 51 K N 0.974 121.259 120.400 -0.193 0.000 2.097 51 K HA -0.266 4.053 4.320 -0.002 0.000 0.206 51 K C 2.136 178.481 176.600 -0.425 0.000 1.049 51 K CA 1.949 58.030 56.287 -0.342 0.000 0.933 51 K CB -0.245 32.119 32.500 -0.226 0.000 0.717 51 K HN -0.096 nan 8.250 nan 0.000 0.442 52 K N -0.138 119.947 120.400 -0.525 0.000 2.167 52 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 52 K C 0.370 176.809 176.600 -0.268 0.000 1.052 52 K CA 1.293 57.282 56.287 -0.496 0.000 0.956 52 K CB 0.357 32.318 32.500 -0.898 0.000 0.735 52 K HN 0.150 nan 8.250 nan 0.000 0.451 53 A N 0.009 122.695 122.820 -0.223 0.000 2.843 53 A HA 0.238 4.557 4.320 -0.002 0.000 0.248 53 A C 0.897 178.380 177.584 -0.169 0.000 0.904 53 A CA 0.110 52.081 52.037 -0.111 0.000 1.091 53 A CB -0.326 18.707 19.000 0.055 0.000 1.208 53 A HN 0.266 nan 8.150 nan 0.000 0.476 54 S N 0.869 116.300 115.700 -0.449 0.000 2.400 54 S HA -0.223 4.246 4.470 -0.002 0.000 0.232 54 S C 1.418 175.739 174.600 -0.465 0.000 1.025 54 S CA 1.573 59.310 58.200 -0.771 0.000 0.993 54 S CB -0.449 61.727 63.200 -1.707 0.000 0.808 54 S HN 0.700 nan 8.310 nan 0.000 0.478 55 D N 1.531 121.722 120.400 -0.349 0.000 2.348 55 D HA 0.043 4.682 4.640 -0.002 0.000 0.216 55 D C 1.327 177.282 176.300 -0.575 0.000 0.970 55 D CA 0.957 54.789 54.000 -0.280 0.000 0.889 55 D CB -0.706 40.051 40.800 -0.072 0.000 0.912 55 D HN 0.566 nan 8.370 nan 0.000 0.524 56 G N -0.560 107.887 108.800 -0.588 0.000 3.863 56 G HA2 0.191 4.150 3.960 -0.002 0.000 0.290 56 G HA3 0.191 4.150 3.960 -0.002 0.000 0.290 56 G C -0.725 173.757 174.900 -0.697 0.000 1.018 56 G CA -0.644 43.861 45.100 -0.991 0.000 0.824 56 G HN 0.186 nan 8.290 nan 0.000 0.507 57 F N 2.008 121.547 119.950 -0.686 0.000 2.335 57 F HA 0.621 5.147 4.527 -0.002 0.000 0.365 57 F C -0.759 174.792 175.800 -0.415 0.000 1.122 57 F CA -1.241 56.586 58.000 -0.288 0.000 1.151 57 F CB 0.406 39.446 39.000 0.065 0.000 1.282 57 F HN -0.094 nan 8.300 nan 0.000 0.513 58 F N 4.770 124.855 119.950 0.225 0.000 2.458 58 F HA 0.609 5.135 4.527 -0.002 0.000 0.330 58 F C -0.174 175.798 175.800 0.286 0.000 1.082 58 F CA -1.046 57.073 58.000 0.199 0.000 0.995 58 F CB 1.604 40.643 39.000 0.065 0.000 1.170 58 F HN 0.163 nan 8.300 nan 0.000 0.478 59 V N -0.250 119.921 119.914 0.429 0.000 2.914 59 V HA 0.968 5.087 4.120 -0.002 0.000 0.314 59 V C -0.734 175.499 176.094 0.232 0.000 1.084 59 V CA -1.273 61.232 62.300 0.343 0.000 0.963 59 V CB 1.315 33.291 31.823 0.254 0.000 1.025 59 V HN 0.975 nan 8.190 nan 0.000 0.432 60 A N 3.154 126.084 122.820 0.184 0.000 2.288 60 A HA 0.830 5.149 4.320 -0.002 0.000 0.320 60 A C -0.188 177.412 177.584 0.028 0.000 1.217 60 A CA -0.742 51.353 52.037 0.098 0.000 0.840 60 A CB 0.780 19.830 19.000 0.083 0.000 1.179 60 A HN 0.916 nan 8.150 nan 0.000 0.504 61 K N 1.356 121.758 120.400 0.003 0.000 2.316 61 K HA 0.599 4.917 4.320 -0.002 0.000 0.251 61 K C -1.479 175.082 176.600 -0.065 0.000 0.934 61 K CA -0.737 55.524 56.287 -0.043 0.000 0.802 61 K CB 2.662 35.157 32.500 -0.008 0.000 1.171 61 K HN 0.335 nan 8.250 nan 0.000 0.426 62 V N 2.997 122.837 119.914 -0.123 0.000 2.284 62 V HA 0.422 4.541 4.120 -0.002 0.000 0.274 62 V C 0.639 176.717 176.094 -0.027 0.000 1.023 62 V CA 0.281 62.537 62.300 -0.074 0.000 0.808 62 V CB 0.133 31.876 31.823 -0.133 0.000 1.035 62 V HN 1.152 nan 8.190 nan 0.000 0.445 63 G N 5.241 114.042 108.800 0.002 0.000 2.554 63 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.253 63 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.253 63 G C 0.302 175.202 174.900 -0.000 0.000 1.172 63 G CA 0.525 45.631 45.100 0.011 0.000 0.950 63 G HN 0.758 nan 8.290 nan 0.000 0.557 64 D N 0.830 121.229 120.400 -0.002 0.000 2.462 64 D HA 0.313 4.952 4.640 -0.002 0.000 0.221 64 D C 0.472 176.761 176.300 -0.018 0.000 1.173 64 D CA 0.434 54.429 54.000 -0.008 0.000 0.831 64 D CB -0.026 40.771 40.800 -0.004 0.000 1.001 64 D HN 0.501 nan 8.370 nan 0.000 0.499 65 K N 0.732 121.115 120.400 -0.029 0.000 2.270 65 K HA 0.382 4.701 4.320 -0.002 0.000 0.255 65 K C -0.579 175.980 176.600 -0.069 0.000 0.936 65 K CA -0.752 55.511 56.287 -0.040 0.000 0.809 65 K CB 1.247 33.731 32.500 -0.027 0.000 1.131 65 K HN -0.006 nan 8.250 nan 0.000 0.427 66 I N 4.915 125.459 120.570 -0.043 0.000 2.471 66 I HA -0.021 4.148 4.170 -0.002 0.000 0.286 66 I C 1.131 177.217 176.117 -0.050 0.000 1.079 66 I CA -0.184 61.104 61.300 -0.020 0.000 1.398 66 I CB 1.196 39.210 38.000 0.023 0.000 1.403 66 I HN 0.540 nan 8.210 nan 0.000 0.530 67 V N 2.394 122.239 119.914 -0.115 0.000 3.477 67 V HA 0.630 4.749 4.120 -0.002 0.000 0.297 67 V C 0.479 176.561 176.094 -0.019 0.000 1.433 67 V CA 0.226 62.394 62.300 -0.221 0.000 1.052 67 V CB 0.062 31.386 31.823 -0.831 0.000 0.895 67 V HN 0.828 nan 8.190 nan 0.000 0.438 68 G N 0.574 109.443 108.800 0.115 0.000 2.547 68 G HA2 0.646 4.604 3.960 -0.002 0.000 0.291 68 G HA3 0.646 4.604 3.960 -0.002 0.000 0.291 68 G C -1.552 173.574 174.900 0.376 0.000 1.471 68 G CA -0.175 45.034 45.100 0.182 0.000 0.798 68 G HN 0.954 nan 8.290 nan 0.000 0.504 69 F N -1.016 119.043 119.950 0.182 0.000 2.741 69 F HA 0.870 5.396 4.527 -0.002 0.000 0.311 69 F C -1.681 174.246 175.800 0.211 0.000 1.149 69 F CA -1.438 56.680 58.000 0.196 0.000 0.930 69 F CB 1.704 40.834 39.000 0.217 0.000 1.312 69 F HN 0.641 nan 8.300 nan 0.000 0.450 70 I N 1.991 122.719 120.570 0.264 0.000 2.722 70 I HA 0.669 4.838 4.170 -0.002 0.000 0.295 70 I C -1.786 174.309 176.117 -0.036 0.000 1.161 70 I CA -1.052 60.306 61.300 0.097 0.000 1.032 70 I CB 2.264 40.252 38.000 -0.020 0.000 1.244 70 I HN 0.629 nan 8.210 nan 0.000 0.421 71 V N 6.591 126.456 119.914 -0.082 0.000 2.334 71 V HA 0.342 4.461 4.120 -0.002 0.000 0.281 71 V C -0.593 175.485 176.094 -0.027 0.000 1.016 71 V CA -0.484 61.717 62.300 -0.165 0.000 0.832 71 V CB 0.871 32.617 31.823 -0.129 0.000 0.999 71 V HN 0.761 nan 8.190 nan 0.000 0.439 72 C N 3.503 122.807 119.300 0.007 0.000 2.281 72 C HA 0.527 4.986 4.460 -0.002 0.000 0.325 72 C C 0.048 175.133 174.990 0.157 0.000 1.282 72 C CA -0.776 58.307 59.018 0.109 0.000 1.640 72 C CB 0.604 28.528 27.740 0.307 0.000 2.288 72 C HN 0.808 nan 8.230 nan 0.000 0.507 73 D N 2.385 122.837 120.400 0.086 0.000 2.441 73 D HA 0.172 4.811 4.640 -0.002 0.000 0.231 73 D C 0.837 177.233 176.300 0.160 0.000 1.073 73 D CA -0.308 53.772 54.000 0.134 0.000 0.850 73 D CB 1.005 41.861 40.800 0.093 0.000 1.062 73 D HN 0.733 nan 8.370 nan 0.000 0.524 74 K N 1.998 122.485 120.400 0.146 0.000 2.487 74 K HA 0.012 4.331 4.320 -0.002 0.000 0.192 74 K C 0.024 176.643 176.600 0.032 0.000 1.027 74 K CA 0.151 56.448 56.287 0.016 0.000 1.054 74 K CB 0.426 32.735 32.500 -0.318 0.000 0.824 74 K HN 0.034 nan 8.250 nan 0.000 0.510 75 D N 0.792 121.262 120.400 0.116 0.000 2.739 75 D HA 0.076 4.714 4.640 -0.002 0.000 0.335 75 D C -1.821 174.648 176.300 0.281 0.000 1.216 75 D CA -0.505 53.577 54.000 0.136 0.000 0.808 75 D CB 0.117 40.954 40.800 0.062 0.000 1.121 75 D HN 0.330 nan 8.370 nan 0.000 0.499 76 W N 3.511 124.864 121.300 0.088 0.000 2.475 76 W HA 0.407 5.065 4.660 -0.002 0.000 0.317 76 W C -1.557 175.050 176.519 0.147 0.000 1.046 76 W CA -1.174 56.260 57.345 0.149 0.000 1.215 76 W CB 1.053 30.594 29.460 0.135 0.000 1.335 76 W HN 0.025 nan 8.180 nan 0.000 0.471 77 F N 5.251 124.903 119.950 -0.496 0.000 2.411 77 F HA 0.252 4.778 4.527 -0.002 0.000 0.355 77 F C 0.161 175.746 175.800 -0.357 0.000 1.117 77 F CA 0.326 58.132 58.000 -0.323 0.000 1.139 77 F CB 1.131 39.959 39.000 -0.286 0.000 1.120 77 F HN 0.136 nan 8.300 nan 0.000 0.493 78 S N 5.884 121.382 115.700 -0.338 0.000 2.438 78 S HA 0.292 4.761 4.470 -0.002 0.000 0.316 78 S C 0.705 175.262 174.600 -0.073 0.000 1.084 78 S CA -0.734 57.478 58.200 0.019 0.000 1.107 78 S CB 0.858 64.172 63.200 0.191 0.000 0.981 78 S HN 0.837 nan 8.310 nan 0.000 0.466 79 K N 3.359 123.782 120.400 0.039 0.000 2.288 79 K HA -0.045 4.274 4.320 -0.002 0.000 0.201 79 K C 0.649 177.191 176.600 -0.098 0.000 1.048 79 K CA 1.166 57.456 56.287 0.006 0.000 0.956 79 K CB -0.089 32.352 32.500 -0.100 0.000 0.746 79 K HN 0.688 nan 8.250 nan 0.000 0.461 80 Y N 1.473 121.850 120.300 0.129 0.000 2.220 80 Y HA -0.093 4.456 4.550 -0.002 0.000 0.291 80 Y C 2.143 178.067 175.900 0.040 0.000 1.129 80 Y CA 0.880 59.040 58.100 0.099 0.000 1.161 80 Y CB 0.032 38.563 38.460 0.117 0.000 0.997 80 Y HN -0.004 nan 8.280 nan 0.000 0.522 81 E N -0.825 119.465 120.200 0.149 0.000 2.385 81 E HA 0.108 4.457 4.350 -0.002 0.000 0.194 81 E C 1.604 178.178 176.600 -0.044 0.000 1.013 81 E CA 0.772 57.194 56.400 0.037 0.000 0.866 81 E CB -0.173 29.529 29.700 0.004 0.000 0.832 81 E HN 0.457 nan 8.360 nan 0.000 0.500 82 G N 2.675 111.425 108.800 -0.083 0.000 2.221 82 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.265 82 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.265 82 G C 0.206 174.945 174.900 -0.269 0.000 1.041 82 G CA 1.007 46.059 45.100 -0.082 0.000 0.807 82 G HN 0.391 nan 8.290 nan 0.000 0.502 83 R N -2.303 117.773 120.500 -0.706 0.000 2.789 83 R HA 0.622 4.960 4.340 -0.002 0.000 0.279 83 R C -0.683 175.101 176.300 -0.859 0.000 1.010 83 R CA -1.393 54.271 56.100 -0.725 0.000 0.855 83 R CB 0.370 30.520 30.300 -0.250 0.000 1.312 83 R HN 0.082 nan 8.270 nan 0.000 0.479 84 I N 2.595 122.908 120.570 -0.427 0.000 2.496 84 I HA 0.249 4.418 4.170 -0.002 0.000 0.285 84 I C 0.670 176.738 176.117 -0.082 0.000 1.080 84 I CA -0.063 61.128 61.300 -0.182 0.000 1.404 84 I CB 0.936 38.937 38.000 0.002 0.000 1.403 84 I HN 0.578 nan 8.210 nan 0.000 0.539 85 V N 3.488 123.410 119.914 0.015 0.000 3.167 85 V HA 0.947 5.065 4.120 -0.002 0.000 0.310 85 V C 0.048 176.226 176.094 0.140 0.000 1.207 85 V CA -0.887 61.453 62.300 0.067 0.000 1.059 85 V CB 1.267 33.134 31.823 0.074 0.000 1.079 85 V HN 0.740 nan 8.190 nan 0.000 0.446 86 G N -0.560 108.304 108.800 0.106 0.000 2.448 86 G HA2 0.818 4.777 3.960 -0.002 0.000 0.285 86 G HA3 0.818 4.777 3.960 -0.002 0.000 0.285 86 G C -0.405 174.541 174.900 0.076 0.000 1.176 86 G CA -0.104 45.060 45.100 0.106 0.000 0.852 86 G HN 1.805 nan 8.290 nan 0.000 0.530 87 A N 0.566 123.374 122.820 -0.019 0.000 2.572 87 A HA 0.709 5.028 4.320 -0.002 0.000 0.295 87 A C -0.897 176.494 177.584 -0.322 0.000 1.072 87 A CA -0.625 51.272 52.037 -0.235 0.000 0.691 87 A CB 1.301 19.954 19.000 -0.579 0.000 1.291 87 A HN 0.638 nan 8.150 nan 0.000 0.404 88 I N 2.758 123.135 120.570 -0.322 0.000 2.354 88 I HA 0.289 4.458 4.170 -0.002 0.000 0.286 88 I C 0.526 176.497 176.117 -0.244 0.000 1.007 88 I CA -0.573 60.580 61.300 -0.246 0.000 1.167 88 I CB 1.188 39.054 38.000 -0.224 0.000 1.320 88 I HN 0.795 nan 8.210 nan 0.000 0.458 89 H N 3.242 122.293 119.070 -0.031 0.000 2.431 89 H HA 0.205 4.760 4.556 -0.002 0.000 0.295 89 H C 0.258 175.700 175.328 0.190 0.000 1.038 89 H CA 0.716 56.791 56.048 0.045 0.000 1.360 89 H CB 0.583 30.400 29.762 0.092 0.000 1.433 89 H HN 0.502 nan 8.280 nan 0.000 0.536 90 E N -0.734 119.640 120.200 0.290 0.000 2.392 90 E HA 0.374 4.722 4.350 -0.002 0.000 0.279 90 E C -2.152 174.592 176.600 0.241 0.000 0.964 90 E CA -0.803 55.802 56.400 0.341 0.000 0.777 90 E CB 1.909 31.869 29.700 0.432 0.000 1.249 90 E HN -0.075 nan 8.360 nan 0.000 0.449 91 F N 3.867 123.793 119.950 -0.040 0.000 2.881 91 F HA 0.589 5.115 4.527 -0.002 0.000 0.348 91 F C -2.352 173.296 175.800 -0.254 0.000 1.240 91 F CA -0.709 57.187 58.000 -0.175 0.000 1.130 91 F CB 0.675 39.660 39.000 -0.025 0.000 1.417 91 F HN 0.354 nan 8.300 nan 0.000 0.585 92 V N 6.601 126.215 119.914 -0.499 0.000 2.969 92 V HA 0.863 4.982 4.120 -0.002 0.000 0.304 92 V C -2.138 173.718 176.094 -0.396 0.000 1.192 92 V CA -0.498 61.467 62.300 -0.558 0.000 0.962 92 V CB 2.390 33.950 31.823 -0.439 0.000 1.045 92 V HN 0.574 nan 8.190 nan 0.000 0.428 93 V N 4.865 124.585 119.914 -0.323 0.000 2.656 93 V HA 0.453 4.572 4.120 -0.002 0.000 0.307 93 V C -0.184 175.873 176.094 -0.061 0.000 1.051 93 V CA -0.672 61.549 62.300 -0.132 0.000 0.893 93 V CB 1.827 33.577 31.823 -0.122 0.000 0.999 93 V HN 1.009 nan 8.190 nan 0.000 0.426 94 D N 3.262 123.702 120.400 0.067 0.000 2.533 94 D HA -0.008 4.631 4.640 -0.002 0.000 0.236 94 D C 1.117 177.481 176.300 0.108 0.000 1.137 94 D CA 0.277 54.355 54.000 0.131 0.000 0.867 94 D CB 0.963 41.929 40.800 0.276 0.000 1.170 94 D HN 0.531 nan 8.370 nan 0.000 0.474 95 K N 2.744 123.160 120.400 0.026 0.000 2.113 95 K HA -0.191 4.128 4.320 -0.002 0.000 0.208 95 K C 1.787 178.370 176.600 -0.028 0.000 1.047 95 K CA 1.288 57.561 56.287 -0.023 0.000 0.928 95 K CB 0.117 32.590 32.500 -0.045 0.000 0.716 95 K HN 0.433 nan 8.250 nan 0.000 0.446 96 K N -0.486 119.899 120.400 -0.025 0.000 2.362 96 K HA -0.084 4.235 4.320 -0.002 0.000 0.200 96 K C 1.038 177.392 176.600 -0.409 0.000 1.046 96 K CA 0.888 57.049 56.287 -0.210 0.000 0.952 96 K CB 0.087 32.427 32.500 -0.267 0.000 0.753 96 K HN 0.109 nan 8.250 nan 0.000 0.466 97 F N 0.857 120.797 119.950 -0.018 0.000 2.682 97 F HA 0.167 4.693 4.527 -0.002 0.000 0.308 97 F C 0.637 176.420 175.800 -0.029 0.000 1.093 97 F CA -0.502 57.490 58.000 -0.012 0.000 1.244 97 F CB 0.379 39.382 39.000 0.005 0.000 1.052 97 F HN -0.140 nan 8.300 nan 0.000 0.573 98 Q N -0.129 119.709 119.800 0.063 0.000 2.443 98 Q HA 0.390 4.728 4.340 -0.002 0.000 0.232 98 Q C 1.314 177.308 176.000 -0.009 0.000 1.026 98 Q CA 0.625 56.427 55.803 -0.001 0.000 0.924 98 Q CB 0.546 29.247 28.738 -0.062 0.000 1.256 98 Q HN 0.418 nan 8.270 nan 0.000 0.519 99 G N 0.758 109.547 108.800 -0.018 0.000 2.179 99 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.257 99 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.257 99 G C 0.264 175.171 174.900 0.013 0.000 1.010 99 G CA 0.719 45.813 45.100 -0.010 0.000 0.736 99 G HN 0.591 nan 8.290 nan 0.000 0.513 100 K N -0.874 119.548 120.400 0.037 0.000 2.447 100 K HA 0.450 4.769 4.320 -0.002 0.000 0.205 100 K C 1.678 178.318 176.600 0.066 0.000 1.059 100 K CA 0.241 56.560 56.287 0.055 0.000 1.065 100 K CB 1.005 33.555 32.500 0.083 0.000 0.885 100 K HN 1.187 nan 8.250 nan 0.000 0.545 101 G N 1.584 110.424 108.800 0.066 0.000 2.175 101 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 101 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 101 G C 0.840 175.799 174.900 0.099 0.000 0.982 101 G CA 0.164 45.315 45.100 0.084 0.000 0.641 101 G HN 0.237 nan 8.290 nan 0.000 0.527 102 I N 1.066 121.692 120.570 0.094 0.000 2.202 102 I HA -0.038 4.130 4.170 -0.002 0.000 0.242 102 I C 3.015 179.213 176.117 0.135 0.000 1.091 102 I CA 1.686 63.048 61.300 0.102 0.000 1.368 102 I CB -0.604 37.452 38.000 0.094 0.000 1.058 102 I HN 0.265 nan 8.210 nan 0.000 0.410 103 G N 0.831 109.705 108.800 0.122 0.000 2.446 103 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.217 103 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.217 103 G C 1.784 176.854 174.900 0.284 0.000 1.168 103 G CA 0.828 46.077 45.100 0.249 0.000 0.771 103 G HN 0.294 nan 8.290 nan 0.000 0.551 104 R N 0.653 121.272 120.500 0.198 0.000 2.091 104 R HA -0.085 4.253 4.340 -0.002 0.000 0.238 104 R C 2.495 178.918 176.300 0.206 0.000 1.136 104 R CA 1.746 57.997 56.100 0.251 0.000 0.959 104 R CB -0.280 30.189 30.300 0.281 0.000 0.856 104 R HN 0.306 nan 8.270 nan 0.000 0.437 105 K N 0.262 120.751 120.400 0.148 0.000 2.097 105 K HA -0.119 4.200 4.320 -0.002 0.000 0.206 105 K C 2.171 178.800 176.600 0.048 0.000 1.049 105 K CA 1.414 57.762 56.287 0.100 0.000 0.933 105 K CB -0.123 32.428 32.500 0.084 0.000 0.717 105 K HN 0.231 nan 8.250 nan 0.000 0.442 106 L N 0.447 121.707 121.223 0.061 0.000 2.093 106 L HA -0.173 4.165 4.340 -0.002 0.000 0.208 106 L C 2.320 179.078 176.870 -0.186 0.000 1.085 106 L CA 0.457 55.294 54.840 -0.005 0.000 0.755 106 L CB -0.266 41.884 42.059 0.151 0.000 0.904 106 L HN 0.142 nan 8.230 nan 0.000 0.435 107 L N -0.103 120.948 121.223 -0.287 0.000 2.093 107 L HA -0.144 4.195 4.340 -0.002 0.000 0.208 107 L C 2.263 179.049 176.870 -0.141 0.000 1.085 107 L CA 1.609 56.162 54.840 -0.478 0.000 0.755 107 L CB -0.303 41.172 42.059 -0.973 0.000 0.904 107 L HN 0.095 nan 8.230 nan 0.000 0.435 108 I N -1.246 119.372 120.570 0.081 0.000 2.226 108 I HA -0.324 3.845 4.170 -0.002 0.000 0.245 108 I C 2.140 178.274 176.117 0.029 0.000 1.100 108 I CA 1.651 63.068 61.300 0.195 0.000 1.374 108 I CB -0.599 37.510 38.000 0.181 0.000 1.057 108 I HN 0.250 nan 8.210 nan 0.000 0.413 109 T N -0.130 114.369 114.554 -0.090 0.000 2.746 109 T HA -0.248 4.100 4.350 -0.002 0.000 0.267 109 T C 2.080 176.627 174.700 -0.255 0.000 1.039 109 T CA 1.540 63.477 62.100 -0.271 0.000 1.142 109 T CB -0.578 67.998 68.868 -0.488 0.000 0.866 109 T HN 0.536 nan 8.240 nan 0.000 0.444 110 C N 1.228 120.439 119.300 -0.147 0.000 2.413 110 C HA -0.047 4.412 4.460 -0.002 0.000 0.277 110 C C 2.525 177.602 174.990 0.146 0.000 1.228 110 C CA 0.565 59.606 59.018 0.038 0.000 1.731 110 C CB -1.439 26.270 27.740 -0.051 0.000 2.042 110 C HN 0.403 nan 8.230 nan 0.000 0.468 111 L N 1.245 122.529 121.223 0.101 0.000 2.083 111 L HA -0.076 4.263 4.340 -0.002 0.000 0.209 111 L C 2.242 179.170 176.870 0.096 0.000 1.083 111 L CA 2.091 57.005 54.840 0.123 0.000 0.752 111 L CB -0.963 41.194 42.059 0.164 0.000 0.899 111 L HN 0.366 nan 8.230 nan 0.000 0.433 112 D N -1.348 119.101 120.400 0.081 0.000 2.097 112 D HA -0.232 4.407 4.640 -0.002 0.000 0.195 112 D C 2.016 178.378 176.300 0.104 0.000 0.989 112 D CA 1.138 55.174 54.000 0.060 0.000 0.827 112 D CB -0.252 40.567 40.800 0.031 0.000 0.966 112 D HN 0.243 nan 8.370 nan 0.000 0.456 113 F N 1.298 121.275 119.950 0.043 0.000 2.051 113 F HA -0.091 4.434 4.527 -0.002 0.000 0.296 113 F C 2.121 178.062 175.800 0.236 0.000 1.122 113 F CA 1.249 59.358 58.000 0.182 0.000 1.201 113 F CB -0.500 38.706 39.000 0.343 0.000 0.978 113 F HN -0.129 nan 8.300 nan 0.000 0.472 114 L N 0.112 121.404 121.223 0.115 0.000 2.131 114 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 114 L C 2.704 179.562 176.870 -0.020 0.000 1.092 114 L CA 1.152 56.010 54.840 0.030 0.000 0.759 114 L CB -1.622 40.529 42.059 0.154 0.000 0.903 114 L HN 0.406 nan 8.230 nan 0.000 0.435 115 G N 0.247 109.028 108.800 -0.032 0.000 2.479 115 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.220 115 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.220 115 G C 1.625 176.428 174.900 -0.161 0.000 1.115 115 G CA 0.432 45.490 45.100 -0.069 0.000 0.757 115 G HN 0.388 nan 8.290 nan 0.000 0.560 116 K N -1.022 119.189 120.400 -0.316 0.000 2.366 116 K HA 0.068 4.387 4.320 -0.002 0.000 0.198 116 K C 1.419 177.601 176.600 -0.696 0.000 1.044 116 K CA 0.730 56.683 56.287 -0.557 0.000 0.973 116 K CB 0.033 32.035 32.500 -0.829 0.000 0.767 116 K HN 0.523 nan 8.250 nan 0.000 0.475 117 Y N -0.084 120.117 120.300 -0.165 0.000 2.638 117 Y HA 0.177 4.725 4.550 -0.002 0.000 0.275 117 Y C 0.018 175.869 175.900 -0.082 0.000 1.122 117 Y CA -0.692 57.331 58.100 -0.128 0.000 1.266 117 Y CB 0.347 38.704 38.460 -0.172 0.000 1.317 117 Y HN -0.064 nan 8.280 nan 0.000 0.501 118 N N 0.273 119.017 118.700 0.074 0.000 2.272 118 N HA 0.229 4.968 4.740 -0.002 0.000 0.305 118 N C -0.827 174.680 175.510 -0.003 0.000 1.103 118 N CA -0.411 52.662 53.050 0.038 0.000 0.791 118 N CB 1.420 39.940 38.487 0.054 0.000 1.356 118 N HN 0.045 nan 8.380 nan 0.000 0.486 119 D N -1.467 118.925 120.400 -0.014 0.000 2.349 119 D HA 0.056 4.694 4.640 -0.002 0.000 0.214 119 D C -0.454 175.820 176.300 -0.045 0.000 1.063 119 D CA 0.325 54.304 54.000 -0.034 0.000 0.847 119 D CB 0.285 41.065 40.800 -0.033 0.000 0.933 119 D HN 0.318 nan 8.370 nan 0.000 0.513 120 T N 0.350 114.886 114.554 -0.030 0.000 2.886 120 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 120 T C -0.512 174.183 174.700 -0.009 0.000 1.012 120 T CA -0.607 61.470 62.100 -0.038 0.000 0.982 120 T CB 1.885 70.738 68.868 -0.024 0.000 1.018 120 T HN -0.009 nan 8.240 nan 0.000 0.451 121 I N 2.179 122.735 120.570 -0.024 0.000 2.466 121 I HA 0.460 4.629 4.170 -0.002 0.000 0.289 121 I C -0.097 176.099 176.117 0.133 0.000 1.026 121 I CA -0.731 60.609 61.300 0.067 0.000 1.078 121 I CB 2.185 40.255 38.000 0.117 0.000 1.249 121 I HN 0.547 nan 8.210 nan 0.000 0.429 122 E N 6.785 127.039 120.200 0.088 0.000 2.227 122 E HA 0.768 5.117 4.350 -0.002 0.000 0.268 122 E C -1.714 174.825 176.600 -0.102 0.000 0.907 122 E CA -0.727 55.683 56.400 0.016 0.000 0.786 122 E CB 2.363 32.100 29.700 0.061 0.000 1.191 122 E HN 0.487 nan 8.360 nan 0.000 0.411 123 L N -0.098 120.984 121.223 -0.235 0.000 2.671 123 L HA 0.703 5.042 4.340 -0.002 0.000 0.259 123 L C -1.967 174.712 176.870 -0.318 0.000 1.021 123 L CA -0.769 53.907 54.840 -0.273 0.000 0.871 123 L CB 1.011 42.777 42.059 -0.489 0.000 1.472 123 L HN 0.498 nan 8.230 nan 0.000 0.410 124 W N 1.150 122.397 121.300 -0.089 0.000 2.702 124 W HA 0.857 5.516 4.660 -0.002 0.000 0.331 124 W C -0.820 175.813 176.519 0.190 0.000 1.049 124 W CA -0.783 56.586 57.345 0.040 0.000 1.230 124 W CB 2.282 31.729 29.460 -0.021 0.000 1.408 124 W HN 0.534 nan 8.180 nan 0.000 0.492 125 V N 2.661 122.895 119.914 0.534 0.000 2.925 125 V HA 0.834 4.953 4.120 -0.002 0.000 0.311 125 V C 0.139 176.469 176.094 0.394 0.000 1.104 125 V CA -0.820 61.775 62.300 0.492 0.000 0.954 125 V CB 1.700 33.727 31.823 0.340 0.000 1.022 125 V HN 0.654 nan 8.190 nan 0.000 0.427 126 G N 3.323 112.207 108.800 0.140 0.000 2.414 126 G HA2 0.166 4.124 3.960 -0.002 0.000 0.236 126 G HA3 0.166 4.124 3.960 -0.002 0.000 0.236 126 G C 0.697 175.476 174.900 -0.202 0.000 1.293 126 G CA 0.527 45.452 45.100 -0.293 0.000 0.869 126 G HN 1.160 nan 8.290 nan 0.000 0.556 127 E N 1.334 121.388 120.200 -0.245 0.000 2.209 127 E HA -0.144 4.205 4.350 -0.002 0.000 0.196 127 E C 1.038 177.440 176.600 -0.330 0.000 0.993 127 E CA 0.843 57.139 56.400 -0.174 0.000 0.819 127 E CB 0.057 29.684 29.700 -0.122 0.000 0.745 127 E HN 0.318 nan 8.360 nan 0.000 0.477 128 K N 0.628 120.758 120.400 -0.449 0.000 2.372 128 K HA 0.097 4.416 4.320 -0.002 0.000 0.200 128 K C 0.347 176.414 176.600 -0.887 0.000 1.022 128 K CA -0.093 55.732 56.287 -0.769 0.000 1.125 128 K CB 0.200 32.465 32.500 -0.392 0.000 0.855 128 K HN 0.008 nan 8.250 nan 0.000 0.524 129 N N 1.309 119.677 118.700 -0.554 0.000 3.303 129 N HA -0.002 4.736 4.740 -0.002 0.000 0.304 129 N C 0.359 175.715 175.510 -0.257 0.000 1.302 129 N CA -0.064 52.789 53.050 -0.329 0.000 1.213 129 N CB -0.194 38.205 38.487 -0.147 0.000 1.481 129 N HN 0.014 nan 8.380 nan 0.000 0.546 130 Y N -0.374 119.907 120.300 -0.033 0.000 2.207 130 Y HA -0.044 4.505 4.550 -0.001 0.000 0.287 130 Y C 2.360 178.232 175.900 -0.046 0.000 1.156 130 Y CA 1.245 59.330 58.100 -0.026 0.000 1.182 130 Y CB -0.789 37.656 38.460 -0.025 0.000 0.979 130 Y HN 0.332 nan 8.280 nan 0.000 0.521 131 G N -0.253 108.575 108.800 0.046 0.000 2.446 131 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 131 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 131 G C 1.957 176.788 174.900 -0.115 0.000 1.168 131 G CA 1.235 46.314 45.100 -0.035 0.000 0.771 131 G HN 0.490 nan 8.290 nan 0.000 0.551 132 A N 0.522 123.236 122.820 -0.177 0.000 1.898 132 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 132 A C 2.484 179.865 177.584 -0.339 0.000 1.181 132 A CA 1.734 53.554 52.037 -0.362 0.000 0.620 132 A CB -0.350 18.484 19.000 -0.276 0.000 0.819 132 A HN 0.381 nan 8.150 nan 0.000 0.442 133 M N -0.128 119.455 119.600 -0.028 0.000 2.108 133 M HA -0.173 4.305 4.480 -0.002 0.000 0.261 133 M C 1.804 178.172 176.300 0.113 0.000 1.066 133 M CA 1.376 56.757 55.300 0.136 0.000 1.107 133 M CB -0.641 32.056 32.600 0.161 0.000 1.356 133 M HN 0.395 nan 8.290 nan 0.000 0.406 134 N N 0.880 119.619 118.700 0.064 0.000 2.084 134 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 134 N C 1.696 177.256 175.510 0.085 0.000 1.030 134 N CA 1.233 54.329 53.050 0.076 0.000 0.849 134 N CB -0.528 37.991 38.487 0.053 0.000 1.012 134 N HN 0.228 nan 8.380 nan 0.000 0.423 135 L N 0.532 121.754 121.223 -0.003 0.000 2.017 135 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 135 L C 1.827 178.812 176.870 0.192 0.000 1.073 135 L CA 1.572 56.438 54.840 0.043 0.000 0.745 135 L CB -0.940 41.040 42.059 -0.132 0.000 0.894 135 L HN 0.072 nan 8.230 nan 0.000 0.432 136 Y N 0.574 120.959 120.300 0.141 0.000 2.181 136 Y HA -0.187 4.361 4.550 -0.002 0.000 0.288 136 Y C 2.586 178.709 175.900 0.371 0.000 1.146 136 Y CA 1.484 59.674 58.100 0.151 0.000 1.164 136 Y CB -0.843 37.538 38.460 -0.132 0.000 0.982 136 Y HN 0.372 nan 8.280 nan 0.000 0.515 137 E N 0.112 120.554 120.200 0.403 0.000 2.153 137 E HA -0.191 4.157 4.350 -0.002 0.000 0.194 137 E C 1.980 178.740 176.600 0.266 0.000 0.988 137 E CA 1.045 57.627 56.400 0.303 0.000 0.811 137 E CB -0.178 29.641 29.700 0.198 0.000 0.746 137 E HN 0.479 nan 8.360 nan 0.000 0.466 138 K N 0.022 120.588 120.400 0.277 0.000 2.211 138 K HA -0.086 4.233 4.320 -0.002 0.000 0.203 138 K C 1.369 178.072 176.600 0.170 0.000 1.050 138 K CA 0.813 57.215 56.287 0.192 0.000 0.945 138 K CB -0.031 32.579 32.500 0.184 0.000 0.732 138 K HN 0.070 nan 8.250 nan 0.000 0.451 139 F N -0.138 119.937 119.950 0.207 0.000 2.797 139 F HA 0.116 4.642 4.527 -0.002 0.000 0.302 139 F C 1.418 177.288 175.800 0.117 0.000 1.130 139 F CA 0.644 58.767 58.000 0.206 0.000 1.387 139 F CB 0.695 39.903 39.000 0.347 0.000 1.107 139 F HN 0.202 nan 8.300 nan 0.000 0.577 140 G N -0.782 108.154 108.800 0.227 0.000 2.179 140 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.220 140 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.220 140 G C 0.241 175.129 174.900 -0.021 0.000 0.990 140 G CA -0.681 44.445 45.100 0.042 0.000 0.646 140 G HN 0.146 nan 8.290 nan 0.000 0.517 141 F N 1.591 121.610 119.950 0.116 0.000 2.418 141 F HA 0.608 5.133 4.527 -0.002 0.000 0.341 141 F C 0.928 176.755 175.800 0.046 0.000 1.120 141 F CA 0.079 58.111 58.000 0.054 0.000 1.232 141 F CB 0.959 39.985 39.000 0.044 0.000 1.175 141 F HN -0.210 nan 8.300 nan 0.000 0.569 142 K N 2.396 122.900 120.400 0.173 0.000 2.371 142 K HA 0.331 4.649 4.320 -0.002 0.000 0.251 142 K C -0.928 175.709 176.600 0.061 0.000 0.934 142 K CA -1.026 55.320 56.287 0.097 0.000 0.798 142 K CB 2.190 34.714 32.500 0.038 0.000 1.204 142 K HN 0.518 nan 8.250 nan 0.000 0.427 143 K N 1.237 121.666 120.400 0.048 0.000 2.368 143 K HA 0.118 4.437 4.320 -0.002 0.000 0.282 143 K C 0.910 177.494 176.600 -0.026 0.000 1.035 143 K CA -0.131 56.160 56.287 0.006 0.000 0.973 143 K CB 0.568 33.087 32.500 0.031 0.000 0.957 143 K HN 0.444 nan 8.250 nan 0.000 0.474 144 V N -1.130 118.734 119.914 -0.084 0.000 3.382 144 V HA 0.417 4.536 4.120 -0.002 0.000 0.296 144 V C 0.367 176.393 176.094 -0.113 0.000 1.529 144 V CA 0.071 62.319 62.300 -0.087 0.000 1.048 144 V CB 0.532 32.297 31.823 -0.098 0.000 0.878 144 V HN 0.818 nan 8.190 nan 0.000 0.442 145 G N -0.043 108.669 108.800 -0.146 0.000 2.451 145 G HA2 0.564 4.523 3.960 -0.002 0.000 0.292 145 G HA3 0.564 4.523 3.960 -0.002 0.000 0.292 145 G C -2.012 172.859 174.900 -0.047 0.000 1.427 145 G CA -0.519 44.511 45.100 -0.116 0.000 0.792 145 G HN 0.321 nan 8.290 nan 0.000 0.498 146 K N -0.739 119.722 120.400 0.102 0.000 2.542 146 K HA 0.657 4.976 4.320 -0.002 0.000 0.259 146 K C -1.646 175.163 176.600 0.348 0.000 0.932 146 K CA -0.624 55.818 56.287 0.259 0.000 0.820 146 K CB 2.140 34.739 32.500 0.165 0.000 1.345 146 K HN 0.743 nan 8.250 nan 0.000 0.432 147 S N 2.584 118.560 115.700 0.461 0.000 2.789 147 S HA 0.612 5.081 4.470 -0.002 0.000 0.286 147 S C 0.171 174.922 174.600 0.251 0.000 1.153 147 S CA 0.564 58.939 58.200 0.291 0.000 1.084 147 S CB 0.628 63.924 63.200 0.160 0.000 1.036 147 S HN 1.108 nan 8.310 nan 0.000 0.484 148 G N 4.702 113.605 108.800 0.171 0.000 2.583 148 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.292 148 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.292 148 G C 0.728 175.677 174.900 0.082 0.000 1.203 148 G CA 0.443 45.619 45.100 0.127 0.000 0.987 148 G HN 1.619 nan 8.290 nan 0.000 0.554 149 I N -2.314 118.239 120.570 -0.029 0.000 3.810 149 I HA 0.506 4.674 4.170 -0.002 0.000 0.322 149 I C 0.091 176.002 176.117 -0.344 0.000 1.288 149 I CA -0.454 60.709 61.300 -0.228 0.000 1.143 149 I CB -0.277 37.488 38.000 -0.391 0.000 1.012 149 I HN 0.242 nan 8.210 nan 0.000 0.423 150 W N 0.864 122.228 121.300 0.107 0.000 2.573 150 W HA 0.621 5.280 4.660 -0.002 0.000 0.326 150 W C -0.641 176.105 176.519 0.379 0.000 1.049 150 W CA -0.863 56.617 57.345 0.226 0.000 1.220 150 W CB 1.557 31.135 29.460 0.197 0.000 1.373 150 W HN -0.339 nan 8.180 nan 0.000 0.507 151 V N 3.786 124.012 119.914 0.520 0.000 2.435 151 V HA 0.432 4.551 4.120 -0.002 0.000 0.290 151 V C 0.102 176.222 176.094 0.042 0.000 1.030 151 V CA -1.275 61.180 62.300 0.259 0.000 0.881 151 V CB 1.307 33.208 31.823 0.129 0.000 0.983 151 V HN 0.508 nan 8.190 nan 0.000 0.445 152 R N 4.933 125.162 120.500 -0.451 0.000 2.297 152 R HA 0.677 5.015 4.340 -0.002 0.000 0.308 152 R C -0.795 175.210 176.300 -0.492 0.000 1.029 152 R CA -0.336 55.142 56.100 -1.037 0.000 0.929 152 R CB 0.784 30.040 30.300 -1.741 0.000 1.046 152 R HN 0.714 nan 8.270 nan 0.000 0.461 153 M N 4.891 124.255 119.600 -0.393 0.000 2.535 153 M HA 0.497 4.976 4.480 -0.002 0.000 0.314 153 M C -0.873 175.404 176.300 -0.038 0.000 1.153 153 M CA -0.969 54.243 55.300 -0.147 0.000 0.924 153 M CB 2.189 34.736 32.600 -0.090 0.000 1.710 153 M HN 0.393 nan 8.290 nan 0.000 0.451 154 I N 1.952 122.564 120.570 0.070 0.000 2.647 154 I HA 0.443 4.612 4.170 -0.002 0.000 0.295 154 I C -0.773 175.314 176.117 -0.049 0.000 1.078 154 I CA -0.588 60.744 61.300 0.053 0.000 1.048 154 I CB 2.380 40.356 38.000 -0.038 0.000 1.239 154 I HN 0.680 nan 8.210 nan 0.000 0.421 155 K N 5.953 126.182 120.400 -0.284 0.000 2.450 155 K HA 0.486 4.805 4.320 -0.002 0.000 0.257 155 K C -0.922 175.513 176.600 -0.275 0.000 0.953 155 K CA -0.603 55.367 56.287 -0.529 0.000 0.844 155 K CB 1.660 33.417 32.500 -1.238 0.000 1.103 155 K HN 0.618 nan 8.250 nan 0.000 0.429 156 R N 3.247 123.640 120.500 -0.178 0.000 2.439 156 R HA 0.129 4.468 4.340 -0.002 0.000 0.310 156 R C -1.120 175.121 176.300 -0.098 0.000 0.955 156 R CA -0.764 55.269 56.100 -0.112 0.000 0.853 156 R CB 1.522 31.778 30.300 -0.073 0.000 1.171 156 R HN 0.533 nan 8.270 nan 0.000 0.449 157 Q N 2.715 122.463 119.800 -0.086 0.000 2.296 157 Q HA 0.136 4.475 4.340 -0.002 0.000 0.262 157 Q C -1.080 174.889 176.000 -0.052 0.000 0.981 157 Q CA 0.289 56.050 55.803 -0.070 0.000 0.905 157 Q CB 0.735 29.434 28.738 -0.064 0.000 1.186 157 Q HN 0.539 nan 8.270 nan 0.000 0.399 158 N N 2.568 121.240 118.700 -0.046 0.000 2.493 158 N HA 0.381 5.120 4.740 -0.002 0.000 0.275 158 N C -0.796 174.695 175.510 -0.031 0.000 1.186 158 N CA -0.638 52.390 53.050 -0.036 0.000 0.978 158 N CB 0.697 39.164 38.487 -0.032 0.000 1.184 158 N HN 0.405 nan 8.380 nan 0.000 0.487 159 L N 0.000 121.208 121.223 -0.026 0.000 2.949 159 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 159 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 159 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502