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 1yjx_1_E DATA FIRST_RESID 2 DATA SEQUENCE AAYKLVLIRH GESAWNLENR FSGWYDADLS PAGHEEAKRG GQALRDAGYE DATA SEQUENCE FDICFTSVQK RAIRTLWTVL DAIDQMWLPV VRTWRLNERH YGGLTGLNKA DATA SEQUENCE ETAAKHGEAQ VKIWRRSYDV PPPPMEPDHP FYSNISKDRR YADLTEDQLP DATA SEQUENCE SCESLKDTIA RALPFWNEEI VPQIKEGKRV LIAAHGNSLR GIVKHLEGLS DATA SEQUENCE EEAIMELNLP TGIPIVYELD KNLKPIKPMQ FLGDEETVRK AME 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.550 177.584 -0.057 0.000 1.274 2 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 2 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 0.614 123.410 122.820 -0.040 0.000 2.302 3 A HA 0.722 5.042 4.320 -0.001 0.000 0.285 3 A C -0.131 177.494 177.584 0.068 0.000 1.105 3 A CA -0.345 51.650 52.037 -0.070 0.000 0.816 3 A CB 0.242 19.230 19.000 -0.020 0.000 1.067 3 A HN 0.681 nan 8.150 nan 0.000 0.489 4 Y N 0.737 121.077 120.300 0.067 0.000 2.480 4 Y HA 0.164 4.714 4.550 -0.001 0.000 0.338 4 Y C 0.921 176.896 175.900 0.125 0.000 1.220 4 Y CA 0.308 58.461 58.100 0.089 0.000 1.430 4 Y CB 0.697 39.214 38.460 0.095 0.000 1.311 4 Y HN 0.507 nan 8.280 nan 0.000 0.575 5 K N 4.116 124.706 120.400 0.317 0.000 2.463 5 K HA 0.427 4.746 4.320 -0.001 0.000 0.255 5 K C -1.489 175.306 176.600 0.324 0.000 0.942 5 K CA -0.628 55.834 56.287 0.290 0.000 0.814 5 K CB 1.655 34.291 32.500 0.228 0.000 1.122 5 K HN 0.548 nan 8.250 nan 0.000 0.425 6 L N 4.203 125.647 121.223 0.370 0.000 2.362 6 L HA 0.554 4.894 4.340 -0.001 0.000 0.275 6 L C -1.228 175.889 176.870 0.411 0.000 0.998 6 L CA -0.982 54.087 54.840 0.381 0.000 0.820 6 L CB 1.874 44.151 42.059 0.365 0.000 1.270 6 L HN 0.313 nan 8.230 nan 0.000 0.415 7 V N 5.777 125.924 119.914 0.388 0.000 2.487 7 V HA 0.484 4.603 4.120 -0.001 0.000 0.298 7 V C -0.145 176.048 176.094 0.166 0.000 1.028 7 V CA -0.489 61.989 62.300 0.297 0.000 0.860 7 V CB 1.914 33.964 31.823 0.379 0.000 0.991 7 V HN 0.593 nan 8.190 nan 0.000 0.427 8 L N 5.432 126.748 121.223 0.156 0.000 2.334 8 L HA 0.725 5.064 4.340 -0.001 0.000 0.273 8 L C -0.662 176.216 176.870 0.013 0.000 1.013 8 L CA -0.680 54.214 54.840 0.091 0.000 0.816 8 L CB 2.297 44.443 42.059 0.144 0.000 1.278 8 L HN 0.554 nan 8.230 nan 0.000 0.431 9 I N 2.110 122.655 120.570 -0.042 0.000 2.586 9 I HA 0.323 4.493 4.170 -0.001 0.000 0.288 9 I C -0.842 175.202 176.117 -0.122 0.000 1.147 9 I CA -0.469 60.779 61.300 -0.087 0.000 1.047 9 I CB 1.903 39.842 38.000 -0.101 0.000 1.244 9 I HN 0.671 nan 8.210 nan 0.000 0.429 10 R N 6.033 126.442 120.500 -0.152 0.000 2.254 10 R HA 0.346 4.685 4.340 -0.001 0.000 0.318 10 R C -0.593 175.553 176.300 -0.255 0.000 1.031 10 R CA -0.439 55.521 56.100 -0.234 0.000 0.905 10 R CB 0.593 30.756 30.300 -0.229 0.000 1.050 10 R HN 0.743 nan 8.270 nan 0.000 0.456 11 H N 1.740 120.711 119.070 -0.165 0.000 2.929 11 H HA 0.252 4.808 4.556 -0.001 0.000 0.358 11 H C 0.496 175.773 175.328 -0.085 0.000 1.111 11 H CA 0.073 56.033 56.048 -0.146 0.000 1.409 11 H CB 0.450 30.102 29.762 -0.184 0.000 1.373 11 H HN 0.726 nan 8.280 nan 0.000 0.610 12 G N 0.619 109.489 108.800 0.116 0.000 2.510 12 G HA2 0.120 4.080 3.960 -0.001 0.000 0.280 12 G HA3 0.120 4.080 3.960 -0.001 0.000 0.280 12 G C -0.574 174.442 174.900 0.193 0.000 1.386 12 G CA -0.619 44.533 45.100 0.086 0.000 1.047 12 G HN 0.963 nan 8.290 nan 0.000 0.527 13 E N -0.537 119.728 120.200 0.108 0.000 2.608 13 E HA 0.160 4.509 4.350 -0.001 0.000 0.259 13 E C 0.545 177.208 176.600 0.104 0.000 0.951 13 E CA 0.183 56.648 56.400 0.108 0.000 0.945 13 E CB 0.237 29.978 29.700 0.069 0.000 0.916 13 E HN 0.459 nan 8.360 nan 0.000 0.477 14 S N 3.067 118.832 115.700 0.110 0.000 2.718 14 S HA 0.579 5.049 4.470 -0.001 0.000 0.300 14 S C 0.978 175.644 174.600 0.110 0.000 1.117 14 S CA -0.282 57.956 58.200 0.064 0.000 1.002 14 S CB 1.654 64.871 63.200 0.028 0.000 1.092 14 S HN 0.640 nan 8.310 nan 0.000 0.542 15 A N 0.228 123.116 122.820 0.112 0.000 1.940 15 A HA -0.028 4.292 4.320 -0.001 0.000 0.219 15 A C 1.648 179.428 177.584 0.327 0.000 1.176 15 A CA 1.300 53.448 52.037 0.186 0.000 0.631 15 A CB -1.156 17.956 19.000 0.186 0.000 0.814 15 A HN 0.904 nan 8.150 nan 0.000 0.446 16 W N 0.546 121.866 121.300 0.034 0.000 2.584 16 W HA 0.042 4.701 4.660 -0.001 0.000 0.264 16 W C 2.015 178.518 176.519 -0.026 0.000 1.264 16 W CA 0.263 57.609 57.345 0.002 0.000 1.306 16 W CB -0.619 28.850 29.460 0.015 0.000 1.110 16 W HN 0.366 nan 8.180 nan 0.000 0.606 17 N N 0.702 119.530 118.700 0.213 0.000 2.084 17 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 17 N C 1.827 177.364 175.510 0.045 0.000 1.030 17 N CA 1.926 55.040 53.050 0.106 0.000 0.849 17 N CB -0.849 37.704 38.487 0.109 0.000 1.012 17 N HN 0.260 nan 8.380 nan 0.000 0.423 18 L N -1.104 120.153 121.223 0.057 0.000 2.610 18 L HA 0.232 4.572 4.340 -0.001 0.000 0.232 18 L C 1.070 177.936 176.870 -0.007 0.000 1.149 18 L CA 0.890 55.744 54.840 0.022 0.000 0.872 18 L CB -0.143 41.936 42.059 0.033 0.000 0.992 18 L HN -0.056 nan 8.230 nan 0.000 0.447 19 E N 0.997 121.185 120.200 -0.019 0.000 2.474 19 E HA -0.016 4.334 4.350 -0.001 0.000 0.195 19 E C -0.096 176.406 176.600 -0.163 0.000 1.039 19 E CA -0.134 56.209 56.400 -0.094 0.000 0.881 19 E CB 0.120 29.730 29.700 -0.151 0.000 0.970 19 E HN 0.595 nan 8.360 nan 0.000 0.486 20 N N 1.576 120.195 118.700 -0.136 0.000 2.738 20 N HA -0.195 4.544 4.740 -0.001 0.000 0.249 20 N C -1.005 174.309 175.510 -0.327 0.000 1.047 20 N CA 0.056 52.989 53.050 -0.194 0.000 0.707 20 N CB -0.262 38.125 38.487 -0.167 0.000 0.937 20 N HN 0.097 nan 8.380 nan 0.000 0.545 21 R N 0.184 120.481 120.500 -0.340 0.000 2.832 21 R HA 0.372 4.711 4.340 -0.001 0.000 0.271 21 R C -0.542 175.555 176.300 -0.338 0.000 0.996 21 R CA -0.622 55.195 56.100 -0.472 0.000 0.977 21 R CB 0.683 30.510 30.300 -0.787 0.000 1.168 21 R HN -0.002 nan 8.270 nan 0.000 0.482 22 F N 0.505 120.341 119.950 -0.190 0.000 2.467 22 F HA 0.093 4.620 4.527 -0.001 0.000 0.362 22 F C 1.395 177.263 175.800 0.114 0.000 1.090 22 F CA 0.361 58.229 58.000 -0.220 0.000 1.202 22 F CB 1.203 39.954 39.000 -0.416 0.000 1.113 22 F HN 0.483 nan 8.300 nan 0.000 0.541 23 S N 1.564 117.487 115.700 0.373 0.000 2.438 23 S HA 0.296 4.765 4.470 -0.001 0.000 0.220 23 S C 1.702 176.458 174.600 0.259 0.000 1.045 23 S CA 0.379 58.834 58.200 0.424 0.000 0.940 23 S CB -0.552 62.814 63.200 0.277 0.000 0.863 23 S HN 1.075 nan 8.310 nan 0.000 0.539 24 G N 1.380 110.354 108.800 0.289 0.000 2.596 24 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.304 24 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.304 24 G C 0.331 175.351 174.900 0.199 0.000 1.189 24 G CA 0.664 45.932 45.100 0.281 0.000 0.986 24 G HN 0.459 nan 8.290 nan 0.000 0.548 25 W N 0.936 122.062 121.300 -0.290 0.000 3.180 25 W HA 0.453 5.113 4.660 -0.001 0.000 0.254 25 W C 1.020 177.406 176.519 -0.222 0.000 1.318 25 W CA -0.234 56.938 57.345 -0.288 0.000 1.608 25 W CB -0.836 28.363 29.460 -0.435 0.000 1.124 25 W HN 0.436 nan 8.180 nan 0.000 0.694 26 Y N 2.019 122.226 120.300 -0.155 0.000 2.620 26 Y HA -0.040 4.509 4.550 -0.001 0.000 0.330 26 Y C 0.893 176.555 175.900 -0.396 0.000 1.186 26 Y CA 0.054 57.938 58.100 -0.360 0.000 1.467 26 Y CB 0.387 38.368 38.460 -0.797 0.000 1.262 26 Y HN -0.208 nan 8.280 nan 0.000 0.550 27 D N 5.414 125.110 120.400 -1.174 0.000 2.885 27 D HA 0.192 4.832 4.640 -0.001 0.000 0.234 27 D C -0.298 175.390 176.300 -1.020 0.000 1.129 27 D CA 0.194 53.662 54.000 -0.886 0.000 0.991 27 D CB -0.898 39.540 40.800 -0.603 0.000 1.137 27 D HN 0.677 nan 8.370 nan 0.000 0.459 28 A N 1.291 123.530 122.820 -0.969 0.000 2.462 28 A HA 0.181 4.500 4.320 -0.001 0.000 0.243 28 A C 0.627 177.987 177.584 -0.373 0.000 1.076 28 A CA -0.279 51.391 52.037 -0.612 0.000 0.773 28 A CB 0.430 19.171 19.000 -0.431 0.000 1.010 28 A HN 0.352 nan 8.150 nan 0.000 0.493 29 D N 0.785 121.039 120.400 -0.242 0.000 2.387 29 D HA 0.420 5.060 4.640 -0.001 0.000 0.251 29 D C 0.142 176.374 176.300 -0.113 0.000 1.141 29 D CA -0.263 53.631 54.000 -0.177 0.000 0.987 29 D CB 0.698 41.432 40.800 -0.110 0.000 1.116 29 D HN 0.437 nan 8.370 nan 0.000 0.491 30 L N 0.946 122.112 121.223 -0.095 0.000 2.452 30 L HA 0.104 4.444 4.340 -0.001 0.000 0.267 30 L C 1.071 177.959 176.870 0.028 0.000 1.188 30 L CA -0.239 54.580 54.840 -0.036 0.000 0.821 30 L CB 0.837 42.879 42.059 -0.028 0.000 1.102 30 L HN 0.402 nan 8.230 nan 0.000 0.470 31 S N 1.335 117.067 115.700 0.053 0.000 2.652 31 S HA 0.353 4.823 4.470 -0.001 0.000 0.270 31 S C -1.958 172.689 174.600 0.078 0.000 1.243 31 S CA -1.260 56.979 58.200 0.064 0.000 0.999 31 S CB 1.398 64.637 63.200 0.065 0.000 0.973 31 S HN 0.376 nan 8.310 nan 0.000 0.544 32 P HA -0.112 nan 4.420 nan 0.000 0.216 32 P C 1.614 178.959 177.300 0.074 0.000 1.153 32 P CA 2.152 65.283 63.100 0.050 0.000 0.858 32 P CB -0.261 31.449 31.700 0.017 0.000 0.789 33 A N -0.271 122.585 122.820 0.060 0.000 1.883 33 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 33 A C 2.523 180.150 177.584 0.072 0.000 1.186 33 A CA 2.185 54.256 52.037 0.056 0.000 0.624 33 A CB -1.927 17.098 19.000 0.042 0.000 0.822 33 A HN 0.284 nan 8.150 nan 0.000 0.444 34 G N -1.600 107.245 108.800 0.076 0.000 2.442 34 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.219 34 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.219 34 G C 1.631 176.576 174.900 0.076 0.000 1.141 34 G CA 1.288 46.430 45.100 0.070 0.000 0.763 34 G HN 0.685 nan 8.290 nan 0.000 0.554 35 H N 0.745 119.820 119.070 0.008 0.000 2.357 35 H HA -0.037 4.519 4.556 -0.001 0.000 0.301 35 H C 2.479 177.814 175.328 0.011 0.000 1.082 35 H CA 1.830 57.882 56.048 0.007 0.000 1.342 35 H CB -0.053 29.714 29.762 0.009 0.000 1.389 35 H HN 0.343 nan 8.280 nan 0.000 0.511 36 E N 0.955 121.295 120.200 0.233 0.000 2.118 36 E HA -0.135 4.214 4.350 -0.001 0.000 0.195 36 E C 2.312 178.964 176.600 0.086 0.000 0.992 36 E CA 1.288 57.778 56.400 0.151 0.000 0.804 36 E CB -0.102 29.648 29.700 0.083 0.000 0.741 36 E HN 0.577 nan 8.360 nan 0.000 0.458 37 E N -0.564 119.669 120.200 0.055 0.000 2.058 37 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 37 E C 1.984 178.582 176.600 -0.003 0.000 0.997 37 E CA 1.053 57.462 56.400 0.016 0.000 0.801 37 E CB -0.217 29.486 29.700 0.004 0.000 0.746 37 E HN 0.351 nan 8.360 nan 0.000 0.450 38 A N 1.434 124.240 122.820 -0.022 0.000 1.883 38 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 38 A C 2.033 179.602 177.584 -0.025 0.000 1.186 38 A CA 1.810 53.811 52.037 -0.059 0.000 0.624 38 A CB -0.434 18.481 19.000 -0.142 0.000 0.822 38 A HN 0.083 nan 8.150 nan 0.000 0.444 39 K N -0.697 119.714 120.400 0.018 0.000 2.032 39 K HA -0.238 4.082 4.320 -0.001 0.000 0.209 39 K C 2.593 179.218 176.600 0.041 0.000 1.048 39 K CA 1.966 58.288 56.287 0.059 0.000 0.927 39 K CB -0.304 32.274 32.500 0.131 0.000 0.712 39 K HN 0.428 nan 8.250 nan 0.000 0.441 40 R N 0.414 120.934 120.500 0.034 0.000 2.081 40 R HA -0.067 4.272 4.340 -0.001 0.000 0.235 40 R C 2.430 178.737 176.300 0.012 0.000 1.131 40 R CA 1.982 58.096 56.100 0.023 0.000 0.960 40 R CB -1.991 28.319 30.300 0.016 0.000 0.856 40 R HN 0.559 nan 8.270 nan 0.000 0.436 41 G N 0.122 108.919 108.800 -0.004 0.000 2.418 41 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.217 41 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.217 41 G C 1.980 176.879 174.900 -0.001 0.000 1.158 41 G CA 1.066 46.156 45.100 -0.018 0.000 0.771 41 G HN 0.755 nan 8.290 nan 0.000 0.545 42 G N 0.233 109.038 108.800 0.009 0.000 2.440 42 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 42 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 42 G C 1.717 176.646 174.900 0.048 0.000 1.154 42 G CA 1.358 46.477 45.100 0.031 0.000 0.767 42 G HN 0.521 nan 8.290 nan 0.000 0.552 43 Q N 0.445 120.270 119.800 0.042 0.000 2.030 43 Q HA -0.023 4.316 4.340 -0.001 0.000 0.204 43 Q C 2.797 178.827 176.000 0.050 0.000 0.986 43 Q CA 2.238 58.069 55.803 0.047 0.000 0.843 43 Q CB -0.549 28.213 28.738 0.041 0.000 0.904 43 Q HN 0.379 nan 8.270 nan 0.000 0.420 44 A N 0.376 123.218 122.820 0.037 0.000 1.903 44 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 44 A C 2.122 179.738 177.584 0.052 0.000 1.191 44 A CA 1.884 53.943 52.037 0.037 0.000 0.638 44 A CB -1.079 17.930 19.000 0.014 0.000 0.823 44 A HN 0.500 nan 8.150 nan 0.000 0.451 45 L N -1.302 119.946 121.223 0.041 0.000 2.083 45 L HA -0.185 4.154 4.340 -0.001 0.000 0.209 45 L C 2.876 179.839 176.870 0.153 0.000 1.083 45 L CA 1.459 56.343 54.840 0.074 0.000 0.752 45 L CB -0.478 41.644 42.059 0.104 0.000 0.899 45 L HN 0.408 nan 8.230 nan 0.000 0.433 46 R N 0.447 121.015 120.500 0.113 0.000 2.073 46 R HA -0.173 4.166 4.340 -0.001 0.000 0.234 46 R C 1.723 178.080 176.300 0.096 0.000 1.134 46 R CA 1.961 58.123 56.100 0.103 0.000 0.952 46 R CB -0.443 29.905 30.300 0.080 0.000 0.850 46 R HN 0.363 nan 8.270 nan 0.000 0.433 47 D N 0.236 120.688 120.400 0.087 0.000 2.144 47 D HA -0.108 4.531 4.640 -0.001 0.000 0.199 47 D C 1.490 177.848 176.300 0.096 0.000 0.984 47 D CA 1.469 55.515 54.000 0.078 0.000 0.834 47 D CB -0.192 40.648 40.800 0.065 0.000 0.955 47 D HN 0.320 nan 8.370 nan 0.000 0.465 48 A N 0.060 122.970 122.820 0.150 0.000 2.235 48 A HA 0.331 4.651 4.320 -0.001 0.000 0.208 48 A C 1.694 179.378 177.584 0.166 0.000 1.172 48 A CA 1.003 53.165 52.037 0.210 0.000 0.786 48 A CB -0.481 18.756 19.000 0.395 0.000 0.804 48 A HN 0.244 nan 8.150 nan 0.000 0.479 49 G N -1.571 107.308 108.800 0.133 0.000 2.273 49 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.280 49 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.280 49 G C -0.108 174.786 174.900 -0.009 0.000 1.047 49 G CA 0.340 45.471 45.100 0.053 0.000 0.869 49 G HN 0.421 nan 8.290 nan 0.000 0.502 50 Y N 0.453 120.696 120.300 -0.094 0.000 2.397 50 Y HA 0.448 4.998 4.550 -0.001 0.000 0.335 50 Y C 1.154 176.842 175.900 -0.354 0.000 1.213 50 Y CA 0.073 58.018 58.100 -0.259 0.000 1.391 50 Y CB 0.752 39.021 38.460 -0.319 0.000 1.293 50 Y HN 0.361 nan 8.280 nan 0.000 0.557 51 E N 3.048 123.004 120.200 -0.407 0.000 2.248 51 E HA 0.437 4.787 4.350 -0.001 0.000 0.267 51 E C -1.534 174.769 176.600 -0.494 0.000 0.877 51 E CA -0.634 55.586 56.400 -0.300 0.000 0.759 51 E CB 1.921 31.556 29.700 -0.108 0.000 1.182 51 E HN 0.377 nan 8.360 nan 0.000 0.418 52 F N 0.475 120.437 119.950 0.019 0.000 2.618 52 F HA 0.345 4.871 4.527 -0.001 0.000 0.332 52 F C 1.030 176.788 175.800 -0.070 0.000 1.061 52 F CA -0.599 57.397 58.000 -0.008 0.000 0.974 52 F CB 1.582 40.563 39.000 -0.033 0.000 1.310 52 F HN 0.372 nan 8.300 nan 0.000 0.491 53 D N 0.306 120.803 120.400 0.161 0.000 2.473 53 D HA 0.261 4.901 4.640 -0.001 0.000 0.242 53 D C -0.347 175.940 176.300 -0.023 0.000 1.106 53 D CA 0.740 54.775 54.000 0.057 0.000 0.854 53 D CB 2.054 42.905 40.800 0.085 0.000 1.192 53 D HN 0.284 nan 8.370 nan 0.000 0.503 54 I N 0.528 121.075 120.570 -0.039 0.000 2.842 54 I HA 0.283 4.452 4.170 -0.001 0.000 0.297 54 I C -1.770 174.180 176.117 -0.277 0.000 1.380 54 I CA -0.497 60.687 61.300 -0.194 0.000 1.018 54 I CB 2.160 40.027 38.000 -0.222 0.000 1.311 54 I HN -0.144 nan 8.210 nan 0.000 0.439 55 C N 5.495 124.537 119.300 -0.430 0.000 2.561 55 C HA 0.706 5.165 4.460 -0.001 0.000 0.319 55 C C -0.898 173.771 174.990 -0.535 0.000 1.198 55 C CA -0.569 58.227 59.018 -0.370 0.000 1.665 55 C CB 1.240 28.827 27.740 -0.255 0.000 2.258 55 C HN 0.527 nan 8.230 nan 0.000 0.493 56 F N 0.833 120.765 119.950 -0.031 0.000 2.540 56 F HA 0.697 5.224 4.527 -0.001 0.000 0.317 56 F C 0.454 176.226 175.800 -0.046 0.000 1.104 56 F CA -0.235 57.776 58.000 0.019 0.000 0.913 56 F CB 2.208 41.286 39.000 0.129 0.000 1.170 56 F HN 0.584 nan 8.300 nan 0.000 0.450 57 T N 0.334 114.942 114.554 0.090 0.000 2.754 57 T HA 0.539 4.888 4.350 -0.001 0.000 0.296 57 T C -0.359 174.290 174.700 -0.085 0.000 1.205 57 T CA -0.413 61.666 62.100 -0.035 0.000 1.009 57 T CB 1.246 70.053 68.868 -0.103 0.000 1.368 57 T HN 0.724 nan 8.240 nan 0.000 0.509 58 S N 0.052 115.694 115.700 -0.097 0.000 2.598 58 S HA 0.392 4.861 4.470 -0.001 0.000 0.267 58 S C 1.060 175.586 174.600 -0.122 0.000 1.189 58 S CA 0.252 58.400 58.200 -0.087 0.000 1.010 58 S CB 0.179 63.444 63.200 0.108 0.000 1.084 58 S HN 1.205 nan 8.310 nan 0.000 0.541 59 V N -2.017 117.812 119.914 -0.141 0.000 3.043 59 V HA 0.421 4.541 4.120 -0.001 0.000 0.357 59 V C -0.217 175.741 176.094 -0.227 0.000 1.372 59 V CA -0.468 61.722 62.300 -0.184 0.000 1.214 59 V CB -1.427 30.278 31.823 -0.198 0.000 1.224 59 V HN 0.666 nan 8.190 nan 0.000 0.507 60 Q N 0.584 120.274 119.800 -0.183 0.000 2.322 60 Q HA 0.459 4.798 4.340 -0.001 0.000 0.265 60 Q C 0.364 176.212 176.000 -0.253 0.000 0.985 60 Q CA -0.600 55.075 55.803 -0.213 0.000 0.849 60 Q CB 2.698 31.343 28.738 -0.155 0.000 1.274 60 Q HN 0.294 nan 8.270 nan 0.000 0.449 61 K N 1.991 122.202 120.400 -0.316 0.000 2.013 61 K HA -0.339 3.981 4.320 -0.001 0.000 0.225 61 K C 1.867 178.251 176.600 -0.359 0.000 1.056 61 K CA 2.498 58.572 56.287 -0.355 0.000 0.971 61 K CB -0.226 32.081 32.500 -0.323 0.000 0.731 61 K HN 0.633 nan 8.250 nan 0.000 0.450 62 R N 0.566 120.857 120.500 -0.348 0.000 2.153 62 R HA -0.206 4.133 4.340 -0.001 0.000 0.252 62 R C 2.175 178.251 176.300 -0.374 0.000 1.158 62 R CA 1.784 57.642 56.100 -0.403 0.000 0.975 62 R CB -0.584 29.334 30.300 -0.636 0.000 0.871 62 R HN 0.243 nan 8.270 nan 0.000 0.450 63 A N 1.651 124.264 122.820 -0.345 0.000 1.861 63 A HA 0.079 4.399 4.320 -0.001 0.000 0.212 63 A C 2.322 179.717 177.584 -0.315 0.000 1.199 63 A CA 0.900 52.750 52.037 -0.313 0.000 0.613 63 A CB -0.321 18.424 19.000 -0.425 0.000 0.846 63 A HN 0.254 nan 8.150 nan 0.000 0.446 64 I N -0.460 119.881 120.570 -0.382 0.000 2.151 64 I HA -0.315 3.855 4.170 -0.001 0.000 0.243 64 I C 2.728 178.413 176.117 -0.721 0.000 1.080 64 I CA 2.042 63.011 61.300 -0.552 0.000 1.339 64 I CB -0.353 37.243 38.000 -0.673 0.000 1.039 64 I HN 0.396 nan 8.210 nan 0.000 0.409 65 R N 0.544 120.669 120.500 -0.625 0.000 2.120 65 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 65 R C 2.206 178.337 176.300 -0.282 0.000 1.123 65 R CA 1.911 57.732 56.100 -0.465 0.000 0.975 65 R CB -0.244 29.859 30.300 -0.328 0.000 0.866 65 R HN 0.263 nan 8.270 nan 0.000 0.446 66 T N 1.606 116.004 114.554 -0.260 0.000 2.708 66 T HA -0.121 4.229 4.350 -0.001 0.000 0.266 66 T C 1.686 176.306 174.700 -0.134 0.000 1.037 66 T CA 1.175 63.164 62.100 -0.184 0.000 1.146 66 T CB -0.186 68.602 68.868 -0.134 0.000 0.865 66 T HN 0.204 nan 8.240 nan 0.000 0.435 67 L N -0.510 120.625 121.223 -0.147 0.000 1.989 67 L HA -0.159 4.180 4.340 -0.001 0.000 0.211 67 L C 2.427 179.345 176.870 0.080 0.000 1.071 67 L CA 1.901 56.698 54.840 -0.071 0.000 0.749 67 L CB -0.440 41.568 42.059 -0.085 0.000 0.890 67 L HN 0.396 nan 8.230 nan 0.000 0.431 68 W N 0.451 121.674 121.300 -0.129 0.000 2.318 68 W HA -0.191 4.468 4.660 -0.001 0.000 0.313 68 W C 2.734 179.195 176.519 -0.096 0.000 1.221 68 W CA 1.723 59.006 57.345 -0.104 0.000 1.266 68 W CB -1.623 27.784 29.460 -0.088 0.000 1.150 68 W HN 0.172 nan 8.180 nan 0.000 0.496 69 T N 0.509 115.131 114.554 0.112 0.000 2.720 69 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 69 T C 2.015 176.726 174.700 0.018 0.000 1.037 69 T CA 1.940 64.047 62.100 0.013 0.000 1.144 69 T CB -0.700 68.067 68.868 -0.169 0.000 0.864 69 T HN -0.109 nan 8.240 nan 0.000 0.444 70 V N 1.451 121.364 119.914 -0.002 0.000 2.270 70 V HA -0.109 4.011 4.120 -0.001 0.000 0.245 70 V C 2.513 178.620 176.094 0.021 0.000 1.043 70 V CA 1.458 63.758 62.300 0.001 0.000 1.014 70 V CB -0.675 31.126 31.823 -0.037 0.000 0.645 70 V HN 0.440 nan 8.190 nan 0.000 0.447 71 L N 0.093 121.321 121.223 0.008 0.000 2.042 71 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 71 L C 2.471 179.341 176.870 0.001 0.000 1.076 71 L CA 2.025 56.857 54.840 -0.014 0.000 0.749 71 L CB -0.737 41.293 42.059 -0.049 0.000 0.893 71 L HN 0.419 nan 8.230 nan 0.000 0.432 72 D N 0.146 120.555 120.400 0.016 0.000 2.097 72 D HA -0.175 4.464 4.640 -0.001 0.000 0.195 72 D C 2.156 178.482 176.300 0.042 0.000 0.989 72 D CA 1.544 55.558 54.000 0.023 0.000 0.827 72 D CB 0.125 40.947 40.800 0.036 0.000 0.966 72 D HN 0.236 nan 8.370 nan 0.000 0.456 73 A N 0.863 123.713 122.820 0.049 0.000 1.940 73 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 73 A C 2.313 179.936 177.584 0.066 0.000 1.176 73 A CA 1.678 53.749 52.037 0.057 0.000 0.631 73 A CB -0.899 18.133 19.000 0.055 0.000 0.814 73 A HN 0.555 nan 8.150 nan 0.000 0.446 74 I N -4.514 116.101 120.570 0.074 0.000 3.855 74 I HA 0.228 4.398 4.170 -0.001 0.000 0.327 74 I C 0.055 176.226 176.117 0.089 0.000 1.359 74 I CA 0.368 61.724 61.300 0.093 0.000 1.142 74 I CB -0.228 37.854 38.000 0.136 0.000 1.041 74 I HN 0.134 nan 8.210 nan 0.000 0.403 75 D N 2.883 123.329 120.400 0.078 0.000 2.697 75 D HA -0.257 4.382 4.640 -0.001 0.000 0.235 75 D C 0.148 176.524 176.300 0.127 0.000 1.167 75 D CA 1.054 55.116 54.000 0.102 0.000 0.656 75 D CB -0.819 40.053 40.800 0.120 0.000 1.025 75 D HN 0.787 nan 8.370 nan 0.000 0.419 76 Q N -0.318 119.478 119.800 -0.008 0.000 2.139 76 Q HA 0.272 4.611 4.340 -0.001 0.000 0.301 76 Q C 1.507 177.252 176.000 -0.425 0.000 0.874 76 Q CA -0.247 55.372 55.803 -0.306 0.000 1.116 76 Q CB 0.412 28.976 28.738 -0.290 0.000 1.278 76 Q HN 0.394 nan 8.270 nan 0.000 0.426 77 M N 0.079 119.586 119.600 -0.154 0.000 2.446 77 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 77 M C 1.324 177.565 176.300 -0.098 0.000 1.066 77 M CA 1.258 56.482 55.300 -0.126 0.000 1.087 77 M CB -0.157 32.404 32.600 -0.065 0.000 1.406 77 M HN 0.515 nan 8.290 nan 0.000 0.459 78 W N 0.377 121.658 121.300 -0.031 0.000 3.047 78 W HA 0.226 4.886 4.660 -0.001 0.000 0.250 78 W C 0.073 176.579 176.519 -0.022 0.000 1.314 78 W CA -0.245 57.081 57.345 -0.031 0.000 1.540 78 W CB -0.891 28.557 29.460 -0.021 0.000 1.127 78 W HN 0.034 nan 8.180 nan 0.000 0.679 79 L N 4.159 125.017 121.223 -0.609 0.000 2.485 79 L HA 0.086 4.425 4.340 -0.001 0.000 0.275 79 L C -1.326 175.428 176.870 -0.193 0.000 1.207 79 L CA -1.388 53.133 54.840 -0.531 0.000 0.855 79 L CB -0.050 41.657 42.059 -0.586 0.000 1.114 79 L HN -0.375 nan 8.230 nan 0.000 0.485 80 P HA 0.138 nan 4.420 nan 0.000 0.276 80 P C -0.944 176.254 177.300 -0.170 0.000 1.230 80 P CA -0.159 62.885 63.100 -0.094 0.000 0.776 80 P CB 1.567 33.229 31.700 -0.063 0.000 0.888 81 V N 2.376 122.209 119.914 -0.133 0.000 2.735 81 V HA 0.594 4.714 4.120 -0.001 0.000 0.310 81 V C -1.050 174.964 176.094 -0.134 0.000 1.061 81 V CA -0.831 61.369 62.300 -0.166 0.000 0.913 81 V CB 2.272 34.055 31.823 -0.066 0.000 1.005 81 V HN 0.235 nan 8.190 nan 0.000 0.428 82 V N 6.239 126.039 119.914 -0.190 0.000 2.448 82 V HA 0.624 4.743 4.120 -0.001 0.000 0.295 82 V C 0.151 176.284 176.094 0.066 0.000 1.025 82 V CA -0.613 61.673 62.300 -0.023 0.000 0.859 82 V CB 1.687 33.542 31.823 0.054 0.000 0.988 82 V HN 1.028 nan 8.190 nan 0.000 0.431 83 R N 2.162 122.687 120.500 0.042 0.000 2.540 83 R HA 0.800 5.139 4.340 -0.001 0.000 0.287 83 R C -0.392 175.870 176.300 -0.062 0.000 0.980 83 R CA -0.474 55.613 56.100 -0.022 0.000 0.966 83 R CB 1.946 32.220 30.300 -0.043 0.000 1.106 83 R HN 0.686 nan 8.270 nan 0.000 0.480 84 T N 1.561 115.991 114.554 -0.208 0.000 3.193 84 T HA 0.142 4.492 4.350 -0.001 0.000 0.332 84 T C 0.332 174.818 174.700 -0.356 0.000 1.208 84 T CA -0.847 61.034 62.100 -0.366 0.000 1.080 84 T CB 0.616 68.867 68.868 -1.029 0.000 1.180 84 T HN 0.805 nan 8.240 nan 0.000 0.469 85 W N 5.108 126.280 121.300 -0.213 0.000 2.421 85 W HA -0.012 4.647 4.660 -0.000 0.000 0.270 85 W C 1.000 177.398 176.519 -0.202 0.000 1.233 85 W CA 0.209 57.425 57.345 -0.214 0.000 1.226 85 W CB -0.626 28.799 29.460 -0.058 0.000 1.121 85 W HN 0.679 nan 8.180 nan 0.000 0.579 86 R N 0.895 120.646 120.500 -1.248 0.000 2.285 86 R HA 0.013 4.353 4.340 -0.001 0.000 0.213 86 R C 1.873 177.852 176.300 -0.534 0.000 1.068 86 R CA 0.837 56.263 56.100 -1.124 0.000 1.004 86 R CB -0.243 29.399 30.300 -1.096 0.000 0.873 86 R HN 0.285 nan 8.270 nan 0.000 0.467 87 L N 0.305 121.266 121.223 -0.436 0.000 2.728 87 L HA 0.131 4.471 4.340 -0.001 0.000 0.238 87 L C -0.048 176.811 176.870 -0.017 0.000 1.143 87 L CA -0.467 54.257 54.840 -0.193 0.000 0.937 87 L CB 0.002 41.948 42.059 -0.188 0.000 1.225 87 L HN 0.050 nan 8.230 nan 0.000 0.507 88 N N 1.051 119.678 118.700 -0.122 0.000 2.307 88 N HA -0.046 4.693 4.740 -0.001 0.000 0.230 88 N C 0.279 175.687 175.510 -0.170 0.000 1.297 88 N CA 0.155 53.061 53.050 -0.240 0.000 0.884 88 N CB 0.382 38.527 38.487 -0.570 0.000 1.115 88 N HN 0.035 nan 8.380 nan 0.000 0.436 89 E N 0.595 120.466 120.200 -0.549 0.000 2.408 89 E HA -0.002 4.348 4.350 -0.001 0.000 0.259 89 E C -0.167 176.527 176.600 0.156 0.000 1.110 89 E CA -0.382 55.887 56.400 -0.218 0.000 0.929 89 E CB 0.551 30.074 29.700 -0.295 0.000 0.971 89 E HN 0.327 nan 8.360 nan 0.000 0.438 90 R N 3.041 123.639 120.500 0.164 0.000 2.522 90 R HA -0.038 4.302 4.340 -0.001 0.000 0.284 90 R C -0.711 175.685 176.300 0.161 0.000 1.032 90 R CA -0.078 56.106 56.100 0.140 0.000 1.049 90 R CB -0.024 30.264 30.300 -0.019 0.000 0.956 90 R HN 0.794 nan 8.270 nan 0.000 0.422 91 H N 3.516 122.528 119.070 -0.097 0.000 2.899 91 H HA -0.045 4.511 4.556 -0.001 0.000 0.303 91 H C -0.356 174.804 175.328 -0.281 0.000 1.042 91 H CA 0.125 55.960 56.048 -0.355 0.000 1.479 91 H CB 0.362 29.566 29.762 -0.931 0.000 1.493 91 H HN 0.594 nan 8.280 nan 0.000 0.534 92 Y N 4.528 124.826 120.300 -0.003 0.000 2.495 92 Y HA 0.113 4.663 4.550 -0.001 0.000 0.293 92 Y C 1.622 177.456 175.900 -0.110 0.000 1.186 92 Y CA 0.648 58.701 58.100 -0.079 0.000 1.266 92 Y CB -0.139 38.265 38.460 -0.093 0.000 1.101 92 Y HN 1.095 nan 8.280 nan 0.000 0.517 93 G N 0.532 109.464 108.800 0.221 0.000 2.602 93 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.317 93 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.317 93 G C 1.561 176.420 174.900 -0.068 0.000 1.327 93 G CA 0.164 45.249 45.100 -0.024 0.000 0.971 93 G HN 0.563 nan 8.290 nan 0.000 0.540 94 G N -0.573 108.162 108.800 -0.108 0.000 2.499 94 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.221 94 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.221 94 G C 1.828 176.799 174.900 0.118 0.000 1.109 94 G CA 1.358 46.488 45.100 0.050 0.000 0.749 94 G HN 0.728 nan 8.290 nan 0.000 0.568 95 L N 0.808 121.978 121.223 -0.089 0.000 2.362 95 L HA 0.007 4.347 4.340 -0.001 0.000 0.219 95 L C 1.198 178.141 176.870 0.122 0.000 1.134 95 L CA 0.082 54.847 54.840 -0.124 0.000 0.807 95 L CB -0.833 40.862 42.059 -0.606 0.000 0.927 95 L HN 0.011 nan 8.230 nan 0.000 0.447 96 T N 0.620 115.272 114.554 0.163 0.000 2.866 96 T HA 0.193 4.543 4.350 -0.001 0.000 0.293 96 T C 1.249 176.117 174.700 0.279 0.000 1.005 96 T CA 0.971 63.197 62.100 0.210 0.000 1.162 96 T CB 0.754 69.653 68.868 0.051 0.000 0.968 96 T HN 0.614 nan 8.240 nan 0.000 0.530 97 G N 2.681 111.523 108.800 0.069 0.000 2.284 97 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.247 97 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.247 97 G C 0.223 174.975 174.900 -0.245 0.000 1.012 97 G CA -0.125 44.753 45.100 -0.369 0.000 0.618 97 G HN 0.684 nan 8.290 nan 0.000 0.521 98 L N 1.194 122.442 121.223 0.040 0.000 2.467 98 L HA 0.262 4.602 4.340 -0.001 0.000 0.270 98 L C 0.972 177.796 176.870 -0.077 0.000 1.205 98 L CA -0.576 54.299 54.840 0.059 0.000 0.828 98 L CB 0.416 42.617 42.059 0.236 0.000 1.101 98 L HN 0.328 nan 8.230 nan 0.000 0.479 99 N N 1.661 120.296 118.700 -0.109 0.000 2.488 99 N HA 0.027 4.766 4.740 -0.001 0.000 0.274 99 N C 0.544 175.940 175.510 -0.190 0.000 1.111 99 N CA -0.094 52.835 53.050 -0.203 0.000 0.974 99 N CB 1.218 39.620 38.487 -0.141 0.000 1.089 99 N HN 0.554 nan 8.380 nan 0.000 0.465 100 K N 2.825 122.970 120.400 -0.425 0.000 2.032 100 K HA -0.160 4.159 4.320 -0.001 0.000 0.209 100 K C 1.806 178.355 176.600 -0.085 0.000 1.048 100 K CA 1.751 57.790 56.287 -0.414 0.000 0.927 100 K CB -0.139 32.011 32.500 -0.585 0.000 0.712 100 K HN 0.652 nan 8.250 nan 0.000 0.441 101 A N 1.960 124.726 122.820 -0.090 0.000 1.877 101 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 101 A C 1.958 179.552 177.584 0.017 0.000 1.186 101 A CA 1.659 53.681 52.037 -0.026 0.000 0.620 101 A CB -0.435 18.539 19.000 -0.043 0.000 0.822 101 A HN 0.339 nan 8.150 nan 0.000 0.443 102 E N -0.811 119.396 120.200 0.012 0.000 2.072 102 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 102 E C 2.035 178.702 176.600 0.112 0.000 0.985 102 E CA 1.506 57.929 56.400 0.039 0.000 0.801 102 E CB -0.454 29.258 29.700 0.019 0.000 0.750 102 E HN 0.585 nan 8.360 nan 0.000 0.452 103 T N 1.214 115.882 114.554 0.191 0.000 2.746 103 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 103 T C 2.055 176.964 174.700 0.348 0.000 1.039 103 T CA 1.265 63.589 62.100 0.374 0.000 1.142 103 T CB -0.219 68.954 68.868 0.508 0.000 0.866 103 T HN 0.268 nan 8.240 nan 0.000 0.444 104 A N 1.329 124.286 122.820 0.229 0.000 1.933 104 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 104 A C 2.619 180.271 177.584 0.113 0.000 1.175 104 A CA 1.765 53.901 52.037 0.165 0.000 0.628 104 A CB -1.003 18.063 19.000 0.110 0.000 0.814 104 A HN 0.508 nan 8.150 nan 0.000 0.444 105 A N -0.100 122.770 122.820 0.083 0.000 1.898 105 A HA -0.098 4.222 4.320 -0.001 0.000 0.216 105 A C 2.014 179.606 177.584 0.015 0.000 1.181 105 A CA 1.568 53.628 52.037 0.038 0.000 0.620 105 A CB -0.349 18.663 19.000 0.021 0.000 0.819 105 A HN 0.501 nan 8.150 nan 0.000 0.442 106 K N -1.288 119.117 120.400 0.008 0.000 2.525 106 K HA 0.016 4.335 4.320 -0.001 0.000 0.192 106 K C 0.593 176.986 176.600 -0.345 0.000 1.029 106 K CA 0.764 56.967 56.287 -0.141 0.000 1.029 106 K CB 0.005 32.403 32.500 -0.170 0.000 0.814 106 K HN 0.621 nan 8.250 nan 0.000 0.503 107 H N -1.094 118.020 119.070 0.073 0.000 3.771 107 H HA 0.145 4.700 4.556 -0.001 0.000 0.260 107 H C 0.338 175.651 175.328 -0.025 0.000 1.158 107 H CA 0.552 56.629 56.048 0.049 0.000 1.170 107 H CB 1.576 31.407 29.762 0.115 0.000 1.539 107 H HN 0.240 nan 8.280 nan 0.000 0.634 108 G N 1.056 109.903 108.800 0.079 0.000 3.190 108 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.686 108 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.686 108 G C 0.695 175.600 174.900 0.009 0.000 1.033 108 G CA 0.403 45.516 45.100 0.022 0.000 0.797 108 G HN 0.351 nan 8.290 nan 0.000 0.567 109 E N 0.495 120.702 120.200 0.012 0.000 2.147 109 E HA 0.002 4.351 4.350 -0.001 0.000 0.199 109 E C 2.939 179.523 176.600 -0.027 0.000 1.005 109 E CA 3.143 59.550 56.400 0.012 0.000 0.810 109 E CB -0.551 29.158 29.700 0.015 0.000 0.736 109 E HN 2.332 nan 8.360 nan 0.000 0.460 110 A N 0.185 122.974 122.820 -0.052 0.000 1.851 110 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 110 A C 2.441 179.918 177.584 -0.177 0.000 1.195 110 A CA 2.466 54.451 52.037 -0.086 0.000 0.622 110 A CB -0.588 18.367 19.000 -0.076 0.000 0.831 110 A HN 0.526 nan 8.150 nan 0.000 0.444 111 Q N -0.095 119.546 119.800 -0.265 0.000 2.030 111 Q HA -0.125 4.214 4.340 -0.001 0.000 0.204 111 Q C 1.887 177.428 176.000 -0.765 0.000 0.986 111 Q CA 2.464 57.918 55.803 -0.581 0.000 0.843 111 Q CB -0.830 27.512 28.738 -0.659 0.000 0.904 111 Q HN 0.311 nan 8.270 nan 0.000 0.420 112 V N 0.977 120.642 119.914 -0.415 0.000 2.392 112 V HA -0.313 3.806 4.120 -0.001 0.000 0.249 112 V C 2.671 178.773 176.094 0.013 0.000 1.059 112 V CA 2.593 64.852 62.300 -0.069 0.000 1.051 112 V CB -1.530 30.399 31.823 0.176 0.000 0.658 112 V HN 0.626 nan 8.190 nan 0.000 0.455 113 K N 0.302 120.679 120.400 -0.038 0.000 2.020 113 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 113 K C 1.903 178.507 176.600 0.006 0.000 1.050 113 K CA 2.179 58.474 56.287 0.014 0.000 0.929 113 K CB -0.885 31.609 32.500 -0.011 0.000 0.714 113 K HN 0.423 nan 8.250 nan 0.000 0.443 114 I N -0.452 120.054 120.570 -0.107 0.000 2.118 114 I HA -0.274 3.895 4.170 -0.001 0.000 0.241 114 I C 2.573 178.725 176.117 0.059 0.000 1.070 114 I CA 1.361 62.613 61.300 -0.080 0.000 1.327 114 I CB -1.474 36.400 38.000 -0.210 0.000 1.034 114 I HN 0.481 nan 8.210 nan 0.000 0.405 115 W N 1.682 122.982 121.300 0.000 0.000 2.364 115 W HA -0.128 4.532 4.660 -0.001 0.000 0.281 115 W C 2.747 179.272 176.519 0.011 0.000 1.219 115 W CA 0.769 58.096 57.345 -0.030 0.000 1.220 115 W CB -0.970 28.456 29.460 -0.056 0.000 1.127 115 W HN 0.291 nan 8.180 nan 0.000 0.556 116 R N -0.892 119.801 120.500 0.320 0.000 2.128 116 R HA 0.084 4.423 4.340 -0.001 0.000 0.211 116 R C 2.516 178.939 176.300 0.204 0.000 1.067 116 R CA 1.317 57.608 56.100 0.318 0.000 1.010 116 R CB -0.509 30.014 30.300 0.372 0.000 0.922 116 R HN 0.073 nan 8.270 nan 0.000 0.457 117 R N 1.286 121.877 120.500 0.152 0.000 2.335 117 R HA 0.118 4.458 4.340 -0.001 0.000 0.210 117 R C 1.075 177.439 176.300 0.107 0.000 0.892 117 R CA 0.549 56.721 56.100 0.120 0.000 1.048 117 R CB -0.138 30.223 30.300 0.102 0.000 1.067 117 R HN 0.320 nan 8.270 nan 0.000 0.524 118 S N -1.205 114.553 115.700 0.097 0.000 2.579 118 S HA 0.140 4.609 4.470 -0.001 0.000 0.275 118 S C 0.904 175.574 174.600 0.118 0.000 1.345 118 S CA -0.050 58.210 58.200 0.100 0.000 1.031 118 S CB 0.567 63.814 63.200 0.078 0.000 0.892 118 S HN 0.429 nan 8.310 nan 0.000 0.529 119 Y N 2.079 122.390 120.300 0.018 0.000 2.269 119 Y HA 0.053 4.602 4.550 -0.001 0.000 0.294 119 Y C 1.327 177.228 175.900 0.001 0.000 1.120 119 Y CA 1.922 60.028 58.100 0.010 0.000 1.159 119 Y CB 0.024 38.489 38.460 0.008 0.000 1.024 119 Y HN 0.869 nan 8.280 nan 0.000 0.532 120 D N -1.439 118.993 120.400 0.052 0.000 2.535 120 D HA 0.161 4.801 4.640 -0.001 0.000 0.229 120 D C -0.831 175.460 176.300 -0.014 0.000 1.238 120 D CA 0.121 54.102 54.000 -0.033 0.000 0.824 120 D CB -0.382 40.465 40.800 0.079 0.000 1.045 120 D HN 0.003 nan 8.370 nan 0.000 0.500 121 V N 3.050 122.973 119.914 0.014 0.000 2.318 121 V HA 0.363 4.482 4.120 -0.001 0.000 0.271 121 V C -2.054 174.065 176.094 0.042 0.000 1.030 121 V CA -1.463 60.868 62.300 0.053 0.000 0.844 121 V CB 1.160 33.046 31.823 0.105 0.000 1.015 121 V HN 0.110 nan 8.190 nan 0.000 0.460 122 P HA 0.317 nan 4.420 nan 0.000 0.274 122 P C -2.617 174.575 177.300 -0.181 0.000 1.231 122 P CA -1.508 61.513 63.100 -0.133 0.000 0.790 122 P CB 0.786 32.388 31.700 -0.164 0.000 0.951 123 P HA 0.299 nan 4.420 nan 0.000 0.275 123 P C -2.577 174.331 177.300 -0.653 0.000 1.266 123 P CA -1.976 60.614 63.100 -0.849 0.000 0.793 123 P CB -1.202 30.060 31.700 -0.729 0.000 1.074 124 P HA 0.156 nan 4.420 nan 0.000 0.266 124 P C -2.282 174.836 177.300 -0.302 0.000 1.195 124 P CA -0.455 62.385 63.100 -0.433 0.000 0.768 124 P CB -1.201 30.235 31.700 -0.440 0.000 0.838 125 P HA 0.126 nan 4.420 nan 0.000 0.269 125 P C -0.322 176.909 177.300 -0.115 0.000 1.215 125 P CA 0.036 63.027 63.100 -0.182 0.000 0.780 125 P CB 0.312 31.928 31.700 -0.141 0.000 0.898 126 M N 2.921 122.457 119.600 -0.107 0.000 2.135 126 M HA 0.102 4.582 4.480 -0.001 0.000 0.345 126 M C 0.055 176.402 176.300 0.078 0.000 1.340 126 M CA -0.162 55.129 55.300 -0.016 0.000 1.162 126 M CB 0.070 32.651 32.600 -0.032 0.000 1.570 126 M HN 0.228 nan 8.290 nan 0.000 0.454 127 E N 5.413 125.658 120.200 0.076 0.000 2.390 127 E HA 0.131 4.480 4.350 -0.001 0.000 0.261 127 E C -2.021 174.476 176.600 -0.172 0.000 1.076 127 E CA -1.703 54.680 56.400 -0.029 0.000 0.905 127 E CB 0.249 29.934 29.700 -0.024 0.000 0.984 127 E HN 0.499 nan 8.360 nan 0.000 0.427 128 P HA -0.158 nan 4.420 nan 0.000 0.222 128 P C 0.545 177.555 177.300 -0.483 0.000 1.142 128 P CA 1.276 63.647 63.100 -1.215 0.000 0.788 128 P CB 0.188 31.386 31.700 -0.836 0.000 0.767 129 D N -3.353 116.932 120.400 -0.191 0.000 2.340 129 D HA -0.070 4.569 4.640 -0.001 0.000 0.217 129 D C 0.459 176.777 176.300 0.030 0.000 1.081 129 D CA -0.125 53.837 54.000 -0.064 0.000 0.842 129 D CB -0.841 39.922 40.800 -0.062 0.000 0.934 129 D HN 0.216 nan 8.370 nan 0.000 0.511 130 H N 1.862 120.945 119.070 0.021 0.000 2.732 130 H HA 0.086 4.642 4.556 -0.001 0.000 0.351 130 H C -1.558 173.832 175.328 0.104 0.000 1.090 130 H CA -0.980 55.130 56.048 0.103 0.000 1.431 130 H CB 1.759 31.633 29.762 0.187 0.000 1.447 130 H HN -0.204 nan 8.280 nan 0.000 0.582 131 P HA -0.134 nan 4.420 nan 0.000 0.220 131 P C 0.127 177.277 177.300 -0.250 0.000 1.144 131 P CA 1.414 64.397 63.100 -0.195 0.000 0.800 131 P CB 0.009 31.488 31.700 -0.368 0.000 0.772 132 F N -5.118 115.182 119.950 0.583 0.000 2.683 132 F HA 0.243 4.770 4.527 -0.001 0.000 0.306 132 F C 1.733 177.700 175.800 0.278 0.000 1.102 132 F CA -0.698 57.529 58.000 0.379 0.000 1.244 132 F CB -0.508 38.704 39.000 0.352 0.000 1.029 132 F HN -0.189 nan 8.300 nan 0.000 0.545 133 Y N 1.168 121.646 120.300 0.297 0.000 2.030 133 Y HA -0.339 4.211 4.550 -0.000 0.000 0.274 133 Y C 2.447 178.439 175.900 0.153 0.000 1.153 133 Y CA 2.291 60.494 58.100 0.171 0.000 1.115 133 Y CB -0.557 37.982 38.460 0.131 0.000 0.969 133 Y HN -0.008 nan 8.280 nan 0.000 0.488 134 S N 0.616 116.410 115.700 0.156 0.000 2.356 134 S HA -0.245 4.224 4.470 -0.001 0.000 0.223 134 S C 1.979 176.618 174.600 0.066 0.000 1.032 134 S CA 1.195 59.425 58.200 0.050 0.000 1.005 134 S CB -0.769 62.507 63.200 0.127 0.000 0.867 134 S HN 0.639 nan 8.310 nan 0.000 0.449 135 N N 1.217 120.014 118.700 0.162 0.000 2.091 135 N HA -0.169 4.570 4.740 -0.001 0.000 0.193 135 N C 1.372 177.008 175.510 0.210 0.000 1.021 135 N CA 1.481 54.667 53.050 0.225 0.000 0.862 135 N CB -0.103 38.638 38.487 0.422 0.000 1.018 135 N HN 0.290 nan 8.380 nan 0.000 0.429 136 I N 0.506 121.197 120.570 0.202 0.000 2.956 136 I HA -0.102 4.067 4.170 -0.001 0.000 0.233 136 I C 2.591 178.806 176.117 0.164 0.000 1.054 136 I CA 1.007 62.434 61.300 0.211 0.000 1.456 136 I CB -1.728 36.365 38.000 0.155 0.000 1.297 136 I HN 0.168 nan 8.210 nan 0.000 0.448 137 S N 1.092 116.755 115.700 -0.062 0.000 2.420 137 S HA -0.141 4.328 4.470 -0.001 0.000 0.237 137 S C 1.417 175.949 174.600 -0.113 0.000 1.023 137 S CA 1.107 59.198 58.200 -0.182 0.000 0.991 137 S CB -0.298 62.575 63.200 -0.544 0.000 0.792 137 S HN 0.278 nan 8.310 nan 0.000 0.488 138 K N 1.594 121.934 120.400 -0.099 0.000 2.440 138 K HA 0.295 4.615 4.320 -0.001 0.000 0.206 138 K C -0.240 176.375 176.600 0.024 0.000 1.025 138 K CA -0.208 56.058 56.287 -0.034 0.000 1.135 138 K CB -0.283 32.193 32.500 -0.040 0.000 0.856 138 K HN 0.465 nan 8.250 nan 0.000 0.502 139 D N 1.770 122.218 120.400 0.080 0.000 2.383 139 D HA -0.009 4.631 4.640 -0.001 0.000 0.252 139 D C 1.212 177.483 176.300 -0.049 0.000 1.166 139 D CA 0.118 54.130 54.000 0.020 0.000 0.879 139 D CB 0.855 41.666 40.800 0.020 0.000 1.164 139 D HN -0.012 nan 8.370 nan 0.000 0.462 140 R N 3.998 124.454 120.500 -0.074 0.000 2.140 140 R HA -0.259 4.081 4.340 -0.001 0.000 0.250 140 R C 2.094 178.304 176.300 -0.149 0.000 1.150 140 R CA 1.658 57.708 56.100 -0.083 0.000 0.966 140 R CB -0.094 30.161 30.300 -0.076 0.000 0.869 140 R HN 0.554 nan 8.270 nan 0.000 0.445 141 R N -0.484 119.846 120.500 -0.284 0.000 2.140 141 R HA -0.214 4.125 4.340 -0.001 0.000 0.250 141 R C 0.859 176.849 176.300 -0.517 0.000 1.150 141 R CA 2.206 58.011 56.100 -0.492 0.000 0.966 141 R CB -0.252 29.549 30.300 -0.833 0.000 0.869 141 R HN 0.343 nan 8.270 nan 0.000 0.445 142 Y N -0.808 119.438 120.300 -0.090 0.000 2.571 142 Y HA 0.376 4.925 4.550 -0.001 0.000 0.275 142 Y C 1.600 177.421 175.900 -0.132 0.000 1.179 142 Y CA -0.093 57.922 58.100 -0.141 0.000 1.242 142 Y CB 0.039 38.445 38.460 -0.090 0.000 1.126 142 Y HN 0.142 nan 8.280 nan 0.000 0.524 143 A N 0.128 122.945 122.820 -0.005 0.000 1.948 143 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 143 A C 1.649 179.224 177.584 -0.016 0.000 1.177 143 A CA 2.193 54.225 52.037 -0.010 0.000 0.636 143 A CB -0.362 18.626 19.000 -0.020 0.000 0.815 143 A HN 0.317 nan 8.150 nan 0.000 0.449 144 D N -0.343 120.046 120.400 -0.018 0.000 2.349 144 D HA 0.149 4.789 4.640 -0.001 0.000 0.224 144 D C 0.305 176.586 176.300 -0.033 0.000 1.029 144 D CA 0.137 54.133 54.000 -0.006 0.000 0.879 144 D CB -0.078 40.740 40.800 0.030 0.000 0.906 144 D HN 0.396 nan 8.370 nan 0.000 0.528 145 L N 1.332 122.491 121.223 -0.107 0.000 2.371 145 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 145 L C 1.416 178.223 176.870 -0.105 0.000 1.124 145 L CA -0.374 54.351 54.840 -0.193 0.000 0.816 145 L CB 0.933 42.745 42.059 -0.412 0.000 1.129 145 L HN -0.045 nan 8.230 nan 0.000 0.448 146 T N -1.334 113.177 114.554 -0.073 0.000 2.754 146 T HA 0.181 4.530 4.350 -0.001 0.000 0.286 146 T C 1.332 175.993 174.700 -0.064 0.000 0.997 146 T CA 0.133 62.208 62.100 -0.042 0.000 0.982 146 T CB 0.967 69.829 68.868 -0.010 0.000 1.027 146 T HN 0.726 nan 8.240 nan 0.000 0.529 147 E N 0.442 120.616 120.200 -0.044 0.000 2.118 147 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 147 E C 1.730 178.289 176.600 -0.068 0.000 0.992 147 E CA 1.980 58.350 56.400 -0.051 0.000 0.804 147 E CB -1.143 28.539 29.700 -0.031 0.000 0.741 147 E HN 0.851 nan 8.360 nan 0.000 0.458 148 D N -0.131 120.237 120.400 -0.053 0.000 2.162 148 D HA -0.107 4.532 4.640 -0.001 0.000 0.203 148 D C 2.210 178.469 176.300 -0.069 0.000 0.967 148 D CA 1.173 55.142 54.000 -0.053 0.000 0.840 148 D CB -0.205 40.582 40.800 -0.021 0.000 0.972 148 D HN 0.594 nan 8.370 nan 0.000 0.482 149 Q N 0.144 119.902 119.800 -0.070 0.000 2.050 149 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 149 Q C 1.002 176.858 176.000 -0.240 0.000 0.980 149 Q CA 0.308 56.054 55.803 -0.095 0.000 0.840 149 Q CB 0.123 28.789 28.738 -0.120 0.000 0.898 149 Q HN 0.171 nan 8.270 nan 0.000 0.424 150 L N 3.935 124.990 121.223 -0.280 0.000 2.638 150 L HA 0.112 4.452 4.340 -0.001 0.000 0.273 150 L C -2.139 174.505 176.870 -0.377 0.000 1.147 150 L CA -0.858 53.773 54.840 -0.347 0.000 0.941 150 L CB -0.021 41.890 42.059 -0.248 0.000 1.251 150 L HN 0.046 nan 8.230 nan 0.000 0.479 151 P HA 0.218 nan 4.420 nan 0.000 0.278 151 P C -0.114 176.693 177.300 -0.822 0.000 1.258 151 P CA -0.399 62.337 63.100 -0.607 0.000 0.811 151 P CB 1.148 32.464 31.700 -0.639 0.000 1.063 152 S N -0.843 114.421 115.700 -0.726 0.000 2.540 152 S HA 0.288 4.758 4.470 -0.001 0.000 0.222 152 S C 0.574 174.636 174.600 -0.898 0.000 1.008 152 S CA -0.067 57.719 58.200 -0.690 0.000 0.939 152 S CB -1.135 61.876 63.200 -0.315 0.000 0.865 152 S HN 0.811 nan 8.310 nan 0.000 0.499 153 C N -0.629 118.118 119.300 -0.923 0.000 3.068 153 C HA 0.743 5.203 4.460 -0.001 0.000 0.344 153 C C -1.779 172.933 174.990 -0.463 0.000 1.223 153 C CA -0.995 57.649 59.018 -0.623 0.000 1.153 153 C CB 0.525 28.028 27.740 -0.395 0.000 1.396 153 C HN 0.432 nan 8.230 nan 0.000 0.485 154 E N 0.997 120.987 120.200 -0.350 0.000 2.356 154 E HA 0.675 5.025 4.350 -0.001 0.000 0.275 154 E C -0.644 175.790 176.600 -0.277 0.000 0.904 154 E CA -0.327 55.909 56.400 -0.273 0.000 0.757 154 E CB 2.626 32.204 29.700 -0.204 0.000 1.232 154 E HN 0.998 nan 8.360 nan 0.000 0.442 155 S N 1.203 116.763 115.700 -0.234 0.000 2.713 155 S HA 0.245 4.714 4.470 -0.001 0.000 0.283 155 S C 0.884 175.325 174.600 -0.266 0.000 1.161 155 S CA -0.724 57.332 58.200 -0.239 0.000 0.999 155 S CB 1.238 64.314 63.200 -0.205 0.000 1.039 155 S HN 0.537 nan 8.310 nan 0.000 0.548 156 L N 1.253 122.297 121.223 -0.298 0.000 2.043 156 L HA -0.077 4.263 4.340 -0.001 0.000 0.212 156 L C 2.506 179.122 176.870 -0.423 0.000 1.075 156 L CA 1.991 56.648 54.840 -0.305 0.000 0.752 156 L CB -0.929 40.962 42.059 -0.280 0.000 0.891 156 L HN 0.953 nan 8.230 nan 0.000 0.432 157 K N -0.717 119.272 120.400 -0.685 0.000 2.009 157 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 157 K C 1.818 178.275 176.600 -0.238 0.000 1.049 157 K CA 1.914 57.849 56.287 -0.586 0.000 0.929 157 K CB -0.251 31.940 32.500 -0.514 0.000 0.714 157 K HN 0.432 nan 8.250 nan 0.000 0.440 158 D N -0.016 120.266 120.400 -0.196 0.000 2.103 158 D HA -0.169 4.470 4.640 -0.001 0.000 0.190 158 D C 1.902 178.159 176.300 -0.071 0.000 0.997 158 D CA 1.797 55.729 54.000 -0.114 0.000 0.833 158 D CB -0.685 40.038 40.800 -0.129 0.000 0.961 158 D HN 0.271 nan 8.370 nan 0.000 0.447 159 T N 1.684 116.190 114.554 -0.080 0.000 2.624 159 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 159 T C 2.224 176.907 174.700 -0.029 0.000 1.041 159 T CA 0.960 63.047 62.100 -0.021 0.000 1.159 159 T CB -0.428 68.429 68.868 -0.018 0.000 0.863 159 T HN 0.186 nan 8.240 nan 0.000 0.434 160 I N 1.230 121.766 120.570 -0.057 0.000 2.335 160 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 160 I C 2.836 178.939 176.117 -0.022 0.000 1.129 160 I CA 1.031 62.311 61.300 -0.033 0.000 1.402 160 I CB -0.523 37.475 38.000 -0.004 0.000 1.069 160 I HN 0.220 nan 8.210 nan 0.000 0.424 161 A N 1.958 124.766 122.820 -0.020 0.000 1.898 161 A HA -0.201 4.119 4.320 -0.001 0.000 0.216 161 A C 2.231 179.819 177.584 0.006 0.000 1.181 161 A CA 1.826 53.863 52.037 -0.000 0.000 0.620 161 A CB -0.430 18.571 19.000 0.002 0.000 0.819 161 A HN 0.499 nan 8.150 nan 0.000 0.442 162 R N -0.245 120.260 120.500 0.009 0.000 2.299 162 R HA 0.463 4.802 4.340 -0.001 0.000 0.197 162 R C 1.522 177.751 176.300 -0.118 0.000 0.971 162 R CA 1.195 57.289 56.100 -0.011 0.000 1.030 162 R CB -0.738 29.612 30.300 0.083 0.000 0.932 162 R HN 0.287 nan 8.270 nan 0.000 0.477 163 A N 1.178 123.952 122.820 -0.076 0.000 1.887 163 A HA 0.184 4.504 4.320 -0.001 0.000 0.212 163 A C 1.963 179.543 177.584 -0.006 0.000 1.198 163 A CA 0.373 52.364 52.037 -0.078 0.000 0.628 163 A CB -0.272 18.692 19.000 -0.061 0.000 0.847 163 A HN 0.208 nan 8.150 nan 0.000 0.449 164 L N 0.029 121.236 121.223 -0.028 0.000 2.081 164 L HA -0.127 4.212 4.340 -0.001 0.000 0.212 164 L C -0.509 176.376 176.870 0.024 0.000 1.080 164 L CA 2.251 57.069 54.840 -0.036 0.000 0.754 164 L CB -2.016 39.983 42.059 -0.100 0.000 0.893 164 L HN 0.213 nan 8.230 nan 0.000 0.433 165 P HA -0.231 nan 4.420 nan 0.000 0.215 165 P C 1.759 179.064 177.300 0.008 0.000 1.157 165 P CA 1.330 64.440 63.100 0.015 0.000 0.868 165 P CB -0.163 31.555 31.700 0.028 0.000 0.788 166 F N -0.659 119.228 119.950 -0.106 0.000 2.171 166 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 166 F C 2.233 177.942 175.800 -0.152 0.000 1.090 166 F CA 1.265 59.179 58.000 -0.143 0.000 1.293 166 F CB -0.637 38.244 39.000 -0.198 0.000 1.013 166 F HN 0.002 nan 8.300 nan 0.000 0.486 167 W N 1.628 122.837 121.300 -0.152 0.000 2.381 167 W HA -0.216 4.444 4.660 -0.001 0.000 0.301 167 W C 1.601 177.933 176.519 -0.311 0.000 1.205 167 W CA 1.633 58.821 57.345 -0.262 0.000 1.285 167 W CB -0.782 28.555 29.460 -0.205 0.000 1.133 167 W HN 0.040 nan 8.180 nan 0.000 0.521 168 N N 0.808 119.398 118.700 -0.183 0.000 2.171 168 N HA -0.155 4.585 4.740 -0.001 0.000 0.184 168 N C 1.568 176.889 175.510 -0.314 0.000 1.021 168 N CA 1.845 54.745 53.050 -0.250 0.000 0.854 168 N CB -0.566 37.877 38.487 -0.073 0.000 0.994 168 N HN 0.429 nan 8.380 nan 0.000 0.426 169 E N 0.317 120.335 120.200 -0.304 0.000 2.112 169 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 169 E C 1.257 177.613 176.600 -0.407 0.000 0.979 169 E CA 0.710 56.931 56.400 -0.298 0.000 0.814 169 E CB 0.234 29.806 29.700 -0.214 0.000 0.762 169 E HN 0.306 nan 8.360 nan 0.000 0.460 170 E N 0.074 119.870 120.200 -0.674 0.000 2.256 170 E HA 0.087 4.437 4.350 -0.001 0.000 0.198 170 E C 2.190 178.395 176.600 -0.657 0.000 0.908 170 E CA 0.267 56.251 56.400 -0.693 0.000 0.915 170 E CB 0.200 29.202 29.700 -1.163 0.000 0.890 170 E HN 0.224 nan 8.360 nan 0.000 0.484 171 I N 0.965 120.955 120.570 -0.967 0.000 2.235 171 I HA -0.152 4.017 4.170 -0.001 0.000 0.241 171 I C 2.443 178.088 176.117 -0.787 0.000 1.085 171 I CA 0.491 61.200 61.300 -0.986 0.000 1.378 171 I CB -0.372 36.934 38.000 -1.156 0.000 1.076 171 I HN -0.136 nan 8.210 nan 0.000 0.415 172 V N 1.856 121.180 119.914 -0.984 0.000 2.250 172 V HA -0.232 3.887 4.120 -0.001 0.000 0.250 172 V C -0.188 175.648 176.094 -0.431 0.000 1.060 172 V CA 2.510 64.353 62.300 -0.762 0.000 1.030 172 V CB -2.038 29.407 31.823 -0.630 0.000 0.643 172 V HN 0.291 nan 8.190 nan 0.000 0.445 173 P HA -0.199 nan 4.420 nan 0.000 0.216 173 P C 1.853 179.043 177.300 -0.183 0.000 1.157 173 P CA 1.489 64.462 63.100 -0.212 0.000 0.880 173 P CB -0.137 31.454 31.700 -0.180 0.000 0.791 174 Q N -0.653 119.042 119.800 -0.176 0.000 2.061 174 Q HA -0.155 4.184 4.340 -0.001 0.000 0.204 174 Q C 2.318 178.215 176.000 -0.172 0.000 0.984 174 Q CA 1.481 57.222 55.803 -0.103 0.000 0.846 174 Q CB -1.149 27.601 28.738 0.019 0.000 0.902 174 Q HN 0.370 nan 8.270 nan 0.000 0.421 175 I N 0.756 121.160 120.570 -0.277 0.000 2.208 175 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 175 I C 2.269 178.011 176.117 -0.625 0.000 1.097 175 I CA 1.297 62.338 61.300 -0.432 0.000 1.363 175 I CB -0.314 37.417 38.000 -0.448 0.000 1.051 175 I HN 0.174 nan 8.210 nan 0.000 0.413 176 K N 0.627 120.798 120.400 -0.382 0.000 2.280 176 K HA -0.159 4.161 4.320 -0.001 0.000 0.202 176 K C 1.218 177.764 176.600 -0.090 0.000 1.047 176 K CA 1.075 57.245 56.287 -0.196 0.000 0.942 176 K CB -0.072 32.381 32.500 -0.078 0.000 0.739 176 K HN 0.345 nan 8.250 nan 0.000 0.457 177 E N -0.468 119.663 120.200 -0.114 0.000 2.368 177 E HA 0.058 4.408 4.350 -0.001 0.000 0.188 177 E C 0.483 177.070 176.600 -0.021 0.000 1.061 177 E CA 0.033 56.410 56.400 -0.037 0.000 0.933 177 E CB 0.511 30.192 29.700 -0.033 0.000 1.091 177 E HN 0.425 nan 8.360 nan 0.000 0.458 178 G N 1.628 110.393 108.800 -0.059 0.000 2.168 178 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.263 178 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.263 178 G C 0.172 175.071 174.900 -0.001 0.000 0.977 178 G CA 0.062 45.172 45.100 0.016 0.000 0.659 178 G HN 0.073 nan 8.290 nan 0.000 0.533 179 K N 0.612 120.990 120.400 -0.035 0.000 2.379 179 K HA 0.320 4.640 4.320 -0.001 0.000 0.284 179 K C 0.690 177.316 176.600 0.044 0.000 1.044 179 K CA -0.268 56.029 56.287 0.016 0.000 0.974 179 K CB 0.614 33.123 32.500 0.015 0.000 0.962 179 K HN 0.307 nan 8.250 nan 0.000 0.474 180 R N 1.450 122.012 120.500 0.103 0.000 2.248 180 R HA 0.163 4.502 4.340 -0.001 0.000 0.337 180 R C -0.124 176.369 176.300 0.322 0.000 1.085 180 R CA -0.231 55.981 56.100 0.186 0.000 0.934 180 R CB 0.281 30.658 30.300 0.129 0.000 1.034 180 R HN 0.217 nan 8.270 nan 0.000 0.465 181 V N 4.527 124.623 119.914 0.302 0.000 2.567 181 V HA 0.313 4.432 4.120 -0.001 0.000 0.289 181 V C -0.413 175.833 176.094 0.252 0.000 1.049 181 V CA -0.750 61.720 62.300 0.283 0.000 0.969 181 V CB 1.447 33.426 31.823 0.261 0.000 0.995 181 V HN 0.457 nan 8.190 nan 0.000 0.471 182 L N 6.336 127.535 121.223 -0.041 0.000 2.376 182 L HA 0.645 4.984 4.340 -0.001 0.000 0.275 182 L C -0.791 176.016 176.870 -0.106 0.000 0.987 182 L CA 0.047 54.646 54.840 -0.402 0.000 0.828 182 L CB 1.343 42.648 42.059 -1.258 0.000 1.249 182 L HN 0.542 nan 8.230 nan 0.000 0.409 183 I N 5.290 125.855 120.570 -0.007 0.000 2.382 183 I HA 0.616 4.785 4.170 -0.001 0.000 0.286 183 I C -0.080 176.021 176.117 -0.025 0.000 1.002 183 I CA -0.654 60.689 61.300 0.072 0.000 1.135 183 I CB 1.838 39.931 38.000 0.156 0.000 1.288 183 I HN 0.801 nan 8.210 nan 0.000 0.448 184 A N 5.629 128.412 122.820 -0.062 0.000 2.273 184 A HA 0.886 5.205 4.320 -0.001 0.000 0.320 184 A C -0.063 177.430 177.584 -0.152 0.000 1.358 184 A CA -0.116 51.849 52.037 -0.119 0.000 0.910 184 A CB 0.647 19.561 19.000 -0.144 0.000 1.159 184 A HN 0.856 nan 8.150 nan 0.000 0.526 185 A N 2.482 125.190 122.820 -0.186 0.000 4.015 185 A HA 0.874 5.194 4.320 -0.001 0.000 0.233 185 A C -0.418 176.894 177.584 -0.453 0.000 0.909 185 A CA -0.532 51.329 52.037 -0.294 0.000 0.683 185 A CB 0.645 19.592 19.000 -0.089 0.000 1.540 185 A HN 0.803 nan 8.150 nan 0.000 0.809 186 H N -1.310 117.766 119.070 0.011 0.000 2.676 186 H HA 0.436 4.991 4.556 -0.001 0.000 0.352 186 H C 1.459 176.753 175.328 -0.057 0.000 1.193 186 H CA -0.118 55.921 56.048 -0.014 0.000 1.243 186 H CB 1.261 31.087 29.762 0.106 0.000 1.751 186 H HN 0.806 nan 8.280 nan 0.000 0.567 187 G N 0.750 109.577 108.800 0.046 0.000 2.553 187 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 187 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 187 G C 1.229 176.169 174.900 0.067 0.000 1.195 187 G CA 0.780 45.898 45.100 0.030 0.000 0.779 187 G HN 0.544 nan 8.290 nan 0.000 0.577 188 N N 0.893 119.655 118.700 0.102 0.000 2.188 188 N HA -0.103 4.636 4.740 -0.001 0.000 0.184 188 N C 2.694 178.236 175.510 0.053 0.000 1.018 188 N CA 1.603 54.697 53.050 0.073 0.000 0.858 188 N CB -0.382 38.146 38.487 0.068 0.000 0.989 188 N HN 0.479 nan 8.380 nan 0.000 0.426 189 S N 1.273 117.019 115.700 0.077 0.000 2.368 189 S HA 0.005 4.475 4.470 -0.001 0.000 0.224 189 S C 2.183 176.788 174.600 0.009 0.000 1.029 189 S CA 0.525 58.750 58.200 0.041 0.000 0.988 189 S CB -0.735 62.507 63.200 0.070 0.000 0.838 189 S HN 0.185 nan 8.310 nan 0.000 0.462 190 L N 0.887 122.121 121.223 0.019 0.000 2.131 190 L HA -0.029 4.310 4.340 -0.001 0.000 0.210 190 L C 3.140 180.001 176.870 -0.014 0.000 1.092 190 L CA 1.198 56.034 54.840 -0.006 0.000 0.759 190 L CB -0.425 41.634 42.059 -0.001 0.000 0.903 190 L HN 0.294 nan 8.230 nan 0.000 0.435 191 R N -0.204 120.302 120.500 0.011 0.000 2.091 191 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 191 R C 2.350 178.645 176.300 -0.008 0.000 1.136 191 R CA 1.325 57.439 56.100 0.022 0.000 0.959 191 R CB -0.700 29.629 30.300 0.048 0.000 0.856 191 R HN 0.459 nan 8.270 nan 0.000 0.437 192 G N 1.265 110.049 108.800 -0.027 0.000 2.491 192 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 192 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 192 G C 1.274 176.082 174.900 -0.154 0.000 1.180 192 G CA 0.936 46.001 45.100 -0.059 0.000 0.774 192 G HN 0.109 nan 8.290 nan 0.000 0.562 193 I N 0.500 120.925 120.570 -0.241 0.000 2.127 193 I HA -0.155 4.014 4.170 -0.001 0.000 0.241 193 I C 2.970 178.846 176.117 -0.402 0.000 1.075 193 I CA 0.691 61.690 61.300 -0.502 0.000 1.334 193 I CB -0.705 36.992 38.000 -0.504 0.000 1.040 193 I HN 0.052 nan 8.210 nan 0.000 0.405 194 V N 0.652 120.440 119.914 -0.211 0.000 2.282 194 V HA -0.375 3.745 4.120 -0.001 0.000 0.249 194 V C 2.547 178.588 176.094 -0.088 0.000 1.057 194 V CA 2.297 64.530 62.300 -0.112 0.000 1.032 194 V CB -0.823 31.035 31.823 0.058 0.000 0.645 194 V HN 0.463 nan 8.190 nan 0.000 0.447 195 K N -0.634 119.738 120.400 -0.047 0.000 2.063 195 K HA -0.299 4.021 4.320 -0.001 0.000 0.208 195 K C 2.223 178.795 176.600 -0.047 0.000 1.048 195 K CA 2.250 58.526 56.287 -0.018 0.000 0.928 195 K CB -0.287 32.231 32.500 0.029 0.000 0.713 195 K HN 0.670 nan 8.250 nan 0.000 0.442 196 H N 0.449 119.404 119.070 -0.192 0.000 2.299 196 H HA -0.039 4.517 4.556 -0.001 0.000 0.302 196 H C 1.919 177.126 175.328 -0.201 0.000 1.078 196 H CA 2.007 57.929 56.048 -0.210 0.000 1.323 196 H CB -0.181 29.371 29.762 -0.350 0.000 1.381 196 H HN 0.123 nan 8.280 nan 0.000 0.498 197 L N 0.086 121.117 121.223 -0.320 0.000 2.012 197 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 197 L C 2.047 178.800 176.870 -0.195 0.000 1.073 197 L CA 1.917 56.566 54.840 -0.319 0.000 0.748 197 L CB -0.337 41.425 42.059 -0.495 0.000 0.891 197 L HN 0.447 nan 8.230 nan 0.000 0.431 198 E N -0.408 119.720 120.200 -0.120 0.000 2.489 198 E HA 0.051 4.400 4.350 -0.001 0.000 0.193 198 E C 1.063 177.630 176.600 -0.055 0.000 1.057 198 E CA 0.412 56.792 56.400 -0.033 0.000 0.866 198 E CB 0.203 29.929 29.700 0.043 0.000 0.916 198 E HN 0.542 nan 8.360 nan 0.000 0.500 199 G N 2.330 111.070 108.800 -0.101 0.000 2.356 199 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.296 199 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.296 199 G C 0.183 175.054 174.900 -0.049 0.000 1.022 199 G CA 0.172 45.221 45.100 -0.085 0.000 0.961 199 G HN 0.161 nan 8.290 nan 0.000 0.510 200 L N 0.474 121.675 121.223 -0.036 0.000 2.464 200 L HA 0.437 4.776 4.340 -0.001 0.000 0.264 200 L C 1.567 178.409 176.870 -0.048 0.000 1.199 200 L CA -0.030 54.794 54.840 -0.028 0.000 0.818 200 L CB 0.779 42.833 42.059 -0.008 0.000 1.102 200 L HN 0.490 nan 8.230 nan 0.000 0.473 201 S N 0.189 115.853 115.700 -0.059 0.000 2.624 201 S HA 0.109 4.579 4.470 -0.001 0.000 0.263 201 S C 0.774 175.279 174.600 -0.158 0.000 1.287 201 S CA -0.660 57.480 58.200 -0.099 0.000 0.990 201 S CB 0.974 64.124 63.200 -0.083 0.000 0.950 201 S HN 0.669 nan 8.310 nan 0.000 0.561 202 E N 0.707 120.733 120.200 -0.291 0.000 2.118 202 E HA -0.188 4.162 4.350 -0.001 0.000 0.195 202 E C 1.892 178.336 176.600 -0.261 0.000 0.992 202 E CA 1.464 57.535 56.400 -0.548 0.000 0.804 202 E CB -0.170 28.968 29.700 -0.938 0.000 0.741 202 E HN 0.773 nan 8.360 nan 0.000 0.458 203 E N 0.523 120.632 120.200 -0.153 0.000 2.072 203 E HA -0.130 4.220 4.350 -0.001 0.000 0.190 203 E C 2.126 178.712 176.600 -0.023 0.000 0.982 203 E CA 0.738 57.102 56.400 -0.061 0.000 0.803 203 E CB -0.058 29.616 29.700 -0.044 0.000 0.755 203 E HN 0.224 nan 8.360 nan 0.000 0.453 204 A N 1.058 123.860 122.820 -0.031 0.000 1.933 204 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 204 A C 2.126 179.721 177.584 0.017 0.000 1.175 204 A CA 1.048 53.082 52.037 -0.005 0.000 0.628 204 A CB -0.371 18.622 19.000 -0.011 0.000 0.814 204 A HN 0.248 nan 8.150 nan 0.000 0.444 205 I N -0.653 119.927 120.570 0.017 0.000 2.546 205 I HA -0.131 4.039 4.170 -0.001 0.000 0.255 205 I C 2.306 178.477 176.117 0.090 0.000 1.163 205 I CA 1.183 62.518 61.300 0.058 0.000 1.457 205 I CB -0.267 37.781 38.000 0.080 0.000 1.092 205 I HN 0.329 nan 8.210 nan 0.000 0.434 206 M N -0.566 119.089 119.600 0.093 0.000 2.200 206 M HA -0.157 4.323 4.480 -0.001 0.000 0.265 206 M C 1.871 178.221 176.300 0.083 0.000 1.066 206 M CA 1.556 56.924 55.300 0.113 0.000 1.127 206 M CB -0.406 32.263 32.600 0.117 0.000 1.379 206 M HN 0.187 nan 8.290 nan 0.000 0.420 207 E N 0.335 120.571 120.200 0.061 0.000 2.285 207 E HA -0.037 4.312 4.350 -0.001 0.000 0.194 207 E C 0.270 176.904 176.600 0.057 0.000 0.997 207 E CA 0.039 56.471 56.400 0.053 0.000 0.845 207 E CB 0.082 29.805 29.700 0.038 0.000 0.782 207 E HN 0.209 nan 8.360 nan 0.000 0.491 208 L N 1.834 123.094 121.223 0.062 0.000 2.410 208 L HA 0.154 4.494 4.340 -0.001 0.000 0.273 208 L C -0.935 175.977 176.870 0.070 0.000 1.144 208 L CA 0.323 55.203 54.840 0.068 0.000 0.863 208 L CB 0.521 42.623 42.059 0.072 0.000 1.140 208 L HN -0.208 nan 8.230 nan 0.000 0.463 209 N N 4.512 123.252 118.700 0.067 0.000 2.576 209 N HA 0.424 5.163 4.740 -0.001 0.000 0.269 209 N C -1.228 174.307 175.510 0.041 0.000 1.058 209 N CA -0.401 52.681 53.050 0.053 0.000 0.860 209 N CB 1.054 39.569 38.487 0.047 0.000 1.249 209 N HN 0.557 nan 8.380 nan 0.000 0.525 210 L N 2.665 123.905 121.223 0.029 0.000 2.485 210 L HA 0.298 4.637 4.340 -0.001 0.000 0.275 210 L C -1.717 175.095 176.870 -0.096 0.000 1.207 210 L CA -1.382 53.453 54.840 -0.008 0.000 0.855 210 L CB 0.001 42.058 42.059 -0.003 0.000 1.114 210 L HN 0.255 nan 8.230 nan 0.000 0.485 211 P HA 0.099 nan 4.420 nan 0.000 0.272 211 P C -0.592 176.569 177.300 -0.231 0.000 1.223 211 P CA -0.409 62.531 63.100 -0.267 0.000 0.784 211 P CB 0.572 31.955 31.700 -0.528 0.000 0.923 212 T N -2.229 112.220 114.554 -0.176 0.000 2.907 212 T HA 0.496 4.846 4.350 -0.001 0.000 0.284 212 T C 1.139 175.754 174.700 -0.142 0.000 1.004 212 T CA -0.014 61.991 62.100 -0.157 0.000 1.063 212 T CB 0.982 69.781 68.868 -0.114 0.000 0.992 212 T HN 0.771 nan 8.240 nan 0.000 0.483 213 G N 1.781 110.504 108.800 -0.128 0.000 2.196 213 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.268 213 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.268 213 G C 0.103 174.935 174.900 -0.114 0.000 0.975 213 G CA 0.443 45.483 45.100 -0.099 0.000 0.648 213 G HN 0.923 nan 8.290 nan 0.000 0.538 214 I N 1.604 122.071 120.570 -0.172 0.000 2.336 214 I HA 0.309 4.478 4.170 -0.001 0.000 0.292 214 I C -2.177 173.839 176.117 -0.168 0.000 0.991 214 I CA -2.519 58.666 61.300 -0.191 0.000 1.227 214 I CB 1.854 39.656 38.000 -0.331 0.000 1.366 214 I HN -0.192 nan 8.210 nan 0.000 0.466 215 P HA 0.150 nan 4.420 nan 0.000 0.266 215 P C -0.671 176.638 177.300 0.015 0.000 1.215 215 P CA 0.306 63.372 63.100 -0.058 0.000 0.763 215 P CB 0.273 31.921 31.700 -0.087 0.000 0.806 216 I N 4.016 124.623 120.570 0.061 0.000 2.312 216 I HA 0.205 4.374 4.170 -0.001 0.000 0.290 216 I C -0.109 176.095 176.117 0.145 0.000 1.008 216 I CA -0.831 60.580 61.300 0.185 0.000 1.226 216 I CB 1.318 39.436 38.000 0.197 0.000 1.371 216 I HN -0.016 nan 8.210 nan 0.000 0.468 217 V N 7.196 127.164 119.914 0.089 0.000 2.427 217 V HA 0.345 4.464 4.120 -0.001 0.000 0.286 217 V C -0.717 175.391 176.094 0.022 0.000 1.034 217 V CA -0.618 61.751 62.300 0.114 0.000 0.893 217 V CB 1.205 33.107 31.823 0.131 0.000 0.982 217 V HN 0.427 nan 8.190 nan 0.000 0.452 218 Y N 2.050 122.450 120.300 0.167 0.000 2.429 218 Y HA 0.495 5.044 4.550 -0.001 0.000 0.342 218 Y C 0.390 176.389 175.900 0.165 0.000 1.004 218 Y CA -0.612 57.574 58.100 0.144 0.000 1.075 218 Y CB 2.128 40.677 38.460 0.149 0.000 1.214 218 Y HN 0.591 nan 8.280 nan 0.000 0.455 219 E N 4.573 124.955 120.200 0.304 0.000 2.145 219 E HA 0.424 4.773 4.350 -0.001 0.000 0.262 219 E C -1.338 175.402 176.600 0.232 0.000 0.883 219 E CA -0.401 56.138 56.400 0.231 0.000 0.748 219 E CB 1.224 31.009 29.700 0.142 0.000 1.140 219 E HN 0.465 nan 8.360 nan 0.000 0.417 220 L N 2.584 123.963 121.223 0.260 0.000 2.331 220 L HA 0.413 4.753 4.340 -0.001 0.000 0.275 220 L C 0.263 177.208 176.870 0.125 0.000 1.022 220 L CA -1.122 53.858 54.840 0.234 0.000 0.812 220 L CB 0.951 43.208 42.059 0.329 0.000 1.257 220 L HN 0.525 nan 8.230 nan 0.000 0.435 221 D N 0.618 121.055 120.400 0.061 0.000 2.478 221 D HA 0.253 4.892 4.640 -0.001 0.000 0.269 221 D C 0.934 177.163 176.300 -0.119 0.000 1.232 221 D CA -0.303 53.661 54.000 -0.060 0.000 1.059 221 D CB 0.603 41.390 40.800 -0.022 0.000 1.104 221 D HN 0.440 nan 8.370 nan 0.000 0.566 222 K N -1.501 118.788 120.400 -0.185 0.000 2.442 222 K HA -0.040 4.279 4.320 -0.001 0.000 0.198 222 K C 1.602 178.232 176.600 0.051 0.000 1.044 222 K CA 1.734 57.939 56.287 -0.138 0.000 0.948 222 K CB -1.845 30.588 32.500 -0.112 0.000 0.762 222 K HN 0.687 nan 8.250 nan 0.000 0.472 223 N N 0.081 118.812 118.700 0.052 0.000 2.238 223 N HA 0.414 5.154 4.740 -0.001 0.000 0.222 223 N C 0.766 176.346 175.510 0.117 0.000 1.133 223 N CA 0.222 53.318 53.050 0.077 0.000 0.854 223 N CB -0.413 38.099 38.487 0.041 0.000 1.041 223 N HN 0.471 nan 8.380 nan 0.000 0.510 224 L N -2.025 119.307 121.223 0.181 0.000 3.678 224 L HA -0.211 4.128 4.340 -0.001 0.000 0.425 224 L C 0.486 177.444 176.870 0.148 0.000 1.240 224 L CA 0.826 55.803 54.840 0.228 0.000 0.876 224 L CB -2.563 39.645 42.059 0.250 0.000 1.766 224 L HN 0.653 nan 8.230 nan 0.000 0.917 225 K N -0.001 120.463 120.400 0.105 0.000 2.323 225 K HA 0.747 5.066 4.320 -0.001 0.000 0.259 225 K C -2.574 174.081 176.600 0.092 0.000 0.947 225 K CA -1.782 54.544 56.287 0.065 0.000 0.819 225 K CB 0.973 33.494 32.500 0.034 0.000 1.109 225 K HN -0.109 nan 8.250 nan 0.000 0.429 226 P HA 0.007 nan 4.420 nan 0.000 0.260 226 P C 0.605 177.968 177.300 0.106 0.000 1.185 226 P CA 0.014 63.219 63.100 0.176 0.000 0.763 226 P CB 0.114 31.965 31.700 0.252 0.000 0.776 227 I N 1.747 122.374 120.570 0.095 0.000 3.735 227 I HA 0.199 4.369 4.170 -0.001 0.000 0.310 227 I C 0.311 176.451 176.117 0.038 0.000 1.270 227 I CA 0.082 61.414 61.300 0.053 0.000 1.207 227 I CB -0.686 37.339 38.000 0.041 0.000 1.013 227 I HN 0.256 nan 8.210 nan 0.000 0.452 228 K N 0.206 120.634 120.400 0.046 0.000 2.870 228 K HA 0.424 4.743 4.320 -0.001 0.000 0.290 228 K C -3.228 173.368 176.600 -0.008 0.000 1.070 228 K CA -1.254 55.039 56.287 0.010 0.000 0.843 228 K CB 0.070 32.567 32.500 -0.005 0.000 1.475 228 K HN -0.245 nan 8.250 nan 0.000 0.359 229 P HA 0.008 nan 4.420 nan 0.000 0.270 229 P C -0.057 177.098 177.300 -0.241 0.000 1.223 229 P CA -0.251 62.782 63.100 -0.111 0.000 0.785 229 P CB 0.320 31.949 31.700 -0.118 0.000 0.923 230 M N 0.304 119.660 119.600 -0.408 0.000 2.250 230 M HA 0.134 4.613 4.480 -0.001 0.000 0.337 230 M C -0.246 175.732 176.300 -0.536 0.000 1.161 230 M CA 0.719 55.626 55.300 -0.655 0.000 1.088 230 M CB -0.184 31.946 32.600 -0.783 0.000 1.639 230 M HN 0.244 nan 8.290 nan 0.000 0.447 231 Q N 2.466 122.028 119.800 -0.398 0.000 2.301 231 Q HA 0.661 5.001 4.340 -0.001 0.000 0.267 231 Q C -1.410 174.516 176.000 -0.122 0.000 1.035 231 Q CA -0.624 54.976 55.803 -0.338 0.000 0.856 231 Q CB 2.530 31.185 28.738 -0.137 0.000 1.337 231 Q HN 0.728 nan 8.270 nan 0.000 0.450 232 F N 0.531 120.446 119.950 -0.059 0.000 2.518 232 F HA 0.616 5.143 4.527 -0.001 0.000 0.338 232 F C -0.150 175.628 175.800 -0.037 0.000 1.065 232 F CA -1.287 56.681 58.000 -0.052 0.000 1.012 232 F CB 1.260 40.234 39.000 -0.042 0.000 1.297 232 F HN 0.131 nan 8.300 nan 0.000 0.489 233 L N 0.823 122.144 121.223 0.164 0.000 2.410 233 L HA 0.821 5.161 4.340 -0.001 0.000 0.270 233 L C -0.213 176.688 176.870 0.051 0.000 0.983 233 L CA -0.525 54.358 54.840 0.072 0.000 0.822 233 L CB 1.771 43.827 42.059 -0.005 0.000 1.285 233 L HN 0.875 nan 8.230 nan 0.000 0.409 234 G N 1.527 110.359 108.800 0.054 0.000 2.351 234 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.353 234 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.353 234 G C -1.626 173.301 174.900 0.045 0.000 1.358 234 G CA -0.894 44.230 45.100 0.040 0.000 0.995 234 G HN 0.710 nan 8.290 nan 0.000 0.611 235 D N 0.023 120.444 120.400 0.035 0.000 2.450 235 D HA 0.071 4.711 4.640 -0.001 0.000 0.247 235 D C 1.452 177.774 176.300 0.036 0.000 1.162 235 D CA 0.493 54.513 54.000 0.033 0.000 0.879 235 D CB 1.227 42.043 40.800 0.027 0.000 1.163 235 D HN 0.873 nan 8.370 nan 0.000 0.472 236 E N 1.224 121.447 120.200 0.038 0.000 2.253 236 E HA -0.343 4.006 4.350 -0.001 0.000 0.202 236 E C 1.518 178.141 176.600 0.037 0.000 1.014 236 E CA 1.883 58.309 56.400 0.042 0.000 0.823 236 E CB -0.591 29.129 29.700 0.034 0.000 0.736 236 E HN 0.668 nan 8.360 nan 0.000 0.478 237 E N 0.594 120.812 120.200 0.029 0.000 2.510 237 E HA -0.062 4.287 4.350 -0.001 0.000 0.202 237 E C 1.489 178.103 176.600 0.022 0.000 1.072 237 E CA 1.470 57.884 56.400 0.024 0.000 0.883 237 E CB -0.517 29.195 29.700 0.019 0.000 0.818 237 E HN 0.523 nan 8.360 nan 0.000 0.548 238 T N -3.102 111.469 114.554 0.028 0.000 3.336 238 T HA 0.310 4.660 4.350 -0.001 0.000 0.273 238 T C 2.319 177.044 174.700 0.041 0.000 0.932 238 T CA 0.615 62.727 62.100 0.018 0.000 0.995 238 T CB -0.287 68.583 68.868 0.003 0.000 1.213 238 T HN 0.430 nan 8.240 nan 0.000 0.502 239 V N 2.080 122.035 119.914 0.068 0.000 2.270 239 V HA 0.109 4.228 4.120 -0.001 0.000 0.245 239 V C 2.669 178.859 176.094 0.160 0.000 1.043 239 V CA 2.891 65.273 62.300 0.137 0.000 1.014 239 V CB -1.249 30.641 31.823 0.112 0.000 0.645 239 V HN 0.457 nan 8.190 nan 0.000 0.447 240 R N 0.190 120.746 120.500 0.092 0.000 2.161 240 R HA 0.154 4.494 4.340 -0.001 0.000 0.213 240 R C 2.425 178.768 176.300 0.071 0.000 1.055 240 R CA 1.927 58.071 56.100 0.073 0.000 0.996 240 R CB -1.400 28.927 30.300 0.044 0.000 0.901 240 R HN 0.841 nan 8.270 nan 0.000 0.456 241 K N 0.044 120.481 120.400 0.062 0.000 2.288 241 K HA 0.418 4.737 4.320 -0.001 0.000 0.201 241 K C 2.275 178.909 176.600 0.057 0.000 1.048 241 K CA 1.427 57.742 56.287 0.046 0.000 0.956 241 K CB -0.434 32.083 32.500 0.029 0.000 0.746 241 K HN 0.705 nan 8.250 nan 0.000 0.461 242 A N -0.836 122.037 122.820 0.089 0.000 2.140 242 A HA 0.475 4.795 4.320 -0.001 0.000 0.209 242 A C 2.604 180.351 177.584 0.270 0.000 1.181 242 A CA 1.269 53.367 52.037 0.102 0.000 0.824 242 A CB -0.077 18.901 19.000 -0.035 0.000 0.879 242 A HN 0.687 nan 8.150 nan 0.000 0.480 243 M N -0.452 119.323 119.600 0.292 0.000 2.349 243 M HA 0.335 4.815 4.480 -0.001 0.000 0.266 243 M C 1.371 177.730 176.300 0.097 0.000 1.076 243 M CA 1.780 57.203 55.300 0.205 0.000 1.126 243 M CB -1.983 30.652 32.600 0.060 0.000 1.392 243 M HN 0.717 nan 8.290 nan 0.000 0.440 244 E N 0.000 120.250 120.200 0.084 0.000 2.725 244 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 244 E CA 0.000 56.431 56.400 0.051 0.000 0.976 244 E CB 0.000 29.724 29.700 0.040 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440