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 2r11_1_D DATA FIRST_RESID 7 DATA SEQUENCE SIPELSDNGI RYYQTYNESL SLWPVRCKSF YISTRFGQTH VIASGPEDAP DATA SEQUENCE PLVLLHGALF SSTXWYPNIA DWSSKYRTYA VDIIGDKNKS IPENVSGTRT DATA SEQUENCE DYANWLLDVF DNLGIEKSHX IGLSLGGLHT XNFLLRXPER VKSAAILSPA DATA SEQUENCE ETFLPFHHDF YKYALGLTAS NGVETFLNWX XNDQNVLHPI FVKQFKAGVX DATA SEQUENCE WQDGSRNPNP NADGFPYVFT DEELRSARVP ILLLLGEHEV IYDPHSALHR DATA SEQUENCE ASSFVPDIEA EVIKNAGHVL SXEQPTYVNE RVXRFFNA 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.610 174.600 0.017 0.000 1.055 7 S CA 0.000 58.208 58.200 0.013 0.000 1.107 7 S CB 0.000 63.205 63.200 0.009 0.000 0.593 8 I N 2.895 123.479 120.570 0.023 0.000 2.352 8 I HA 0.367 4.537 4.170 0.000 0.000 0.290 8 I C -1.958 174.178 176.117 0.030 0.000 1.036 8 I CA -1.295 60.025 61.300 0.033 0.000 1.336 8 I CB 0.782 38.805 38.000 0.038 0.000 1.407 8 I HN 0.433 nan 8.210 nan 0.000 0.497 9 P HA 0.161 nan 4.420 nan 0.000 0.274 9 P C -0.642 176.685 177.300 0.045 0.000 1.231 9 P CA -0.697 62.427 63.100 0.040 0.000 0.790 9 P CB 0.461 32.191 31.700 0.050 0.000 0.951 10 E N 1.332 121.547 120.200 0.025 0.000 2.404 10 E HA 0.113 4.463 4.350 0.000 0.000 0.261 10 E C -0.629 175.977 176.600 0.009 0.000 1.074 10 E CA -0.745 55.658 56.400 0.004 0.000 0.917 10 E CB 0.280 29.974 29.700 -0.010 0.000 0.965 10 E HN 0.180 nan 8.360 nan 0.000 0.433 11 L N 3.613 124.807 121.223 -0.049 0.000 2.500 11 L HA 0.070 4.410 4.340 0.000 0.000 0.272 11 L C 0.029 176.844 176.870 -0.091 0.000 1.149 11 L CA 0.531 55.308 54.840 -0.104 0.000 0.897 11 L CB 0.364 42.241 42.059 -0.303 0.000 1.178 11 L HN 0.762 nan 8.230 nan 0.000 0.473 12 S N 2.319 118.004 115.700 -0.025 0.000 2.641 12 S HA 0.191 4.661 4.470 0.000 0.000 0.261 12 S C 0.792 175.331 174.600 -0.100 0.000 1.257 12 S CA -0.317 57.874 58.200 -0.014 0.000 0.983 12 S CB 0.592 63.848 63.200 0.095 0.000 0.990 12 S HN 0.665 nan 8.310 nan 0.000 0.572 13 D N 0.922 121.285 120.400 -0.061 0.000 2.144 13 D HA -0.060 4.580 4.640 0.000 0.000 0.200 13 D C 1.578 177.816 176.300 -0.104 0.000 0.978 13 D CA 1.107 55.060 54.000 -0.079 0.000 0.833 13 D CB -0.548 40.228 40.800 -0.040 0.000 0.961 13 D HN 0.508 nan 8.370 nan 0.000 0.470 14 N N 0.362 119.022 118.700 -0.067 0.000 2.244 14 N HA -0.068 4.672 4.740 0.000 0.000 0.183 14 N C 1.907 177.205 175.510 -0.353 0.000 1.016 14 N CA 1.156 54.167 53.050 -0.065 0.000 0.866 14 N CB -0.558 37.995 38.487 0.110 0.000 0.980 14 N HN 0.247 nan 8.380 nan 0.000 0.430 15 G N 1.129 109.490 108.800 -0.732 0.000 2.402 15 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 15 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 15 G C 1.655 176.089 174.900 -0.776 0.000 1.162 15 G CA 0.273 44.443 45.100 -1.549 0.000 0.777 15 G HN 0.247 nan 8.290 nan 0.000 0.539 16 I N 0.177 120.473 120.570 -0.456 0.000 2.179 16 I HA -0.172 3.998 4.170 0.000 0.000 0.242 16 I C 3.058 179.084 176.117 -0.152 0.000 1.088 16 I CA 1.019 62.149 61.300 -0.283 0.000 1.357 16 I CB -0.197 37.685 38.000 -0.196 0.000 1.051 16 I HN 0.088 nan 8.210 nan 0.000 0.409 17 R N -0.364 120.059 120.500 -0.128 0.000 2.091 17 R HA -0.247 4.093 4.340 0.000 0.000 0.238 17 R C 2.390 178.676 176.300 -0.022 0.000 1.136 17 R CA 1.930 57.996 56.100 -0.057 0.000 0.959 17 R CB -0.633 29.648 30.300 -0.032 0.000 0.856 17 R HN 0.363 nan 8.270 nan 0.000 0.437 18 Y N 0.258 120.476 120.300 -0.138 0.000 2.145 18 Y HA -0.271 4.279 4.550 -0.000 0.000 0.286 18 Y C 1.827 177.752 175.900 0.042 0.000 1.145 18 Y CA 1.338 59.411 58.100 -0.045 0.000 1.148 18 Y CB -0.406 38.021 38.460 -0.056 0.000 0.981 18 Y HN -0.020 nan 8.280 nan 0.000 0.507 19 Y N 1.010 121.113 120.300 -0.329 0.000 2.165 19 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 19 Y C 2.605 178.368 175.900 -0.228 0.000 1.155 19 Y CA 1.957 59.870 58.100 -0.312 0.000 1.164 19 Y CB -0.908 37.404 38.460 -0.246 0.000 0.978 19 Y HN 0.291 nan 8.280 nan 0.000 0.513 20 Q N -0.906 118.874 119.800 -0.033 0.000 2.050 20 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 20 Q C 2.360 178.312 176.000 -0.080 0.000 0.980 20 Q CA 2.534 58.309 55.803 -0.047 0.000 0.840 20 Q CB -0.476 28.239 28.738 -0.038 0.000 0.898 20 Q HN 0.620 nan 8.270 nan 0.000 0.424 21 T N -1.873 112.607 114.554 -0.124 0.000 2.821 21 T HA -0.216 4.134 4.350 0.000 0.000 0.267 21 T C 1.699 176.286 174.700 -0.189 0.000 1.046 21 T CA 1.096 63.111 62.100 -0.141 0.000 1.139 21 T CB -0.546 68.245 68.868 -0.129 0.000 0.871 21 T HN 0.294 nan 8.240 nan 0.000 0.454 22 Y N 2.693 122.718 120.300 -0.458 0.000 2.145 22 Y HA -0.049 4.502 4.550 0.000 0.000 0.286 22 Y C 2.480 178.227 175.900 -0.254 0.000 1.145 22 Y CA 1.254 59.091 58.100 -0.439 0.000 1.148 22 Y CB -0.670 37.388 38.460 -0.669 0.000 0.981 22 Y HN 0.154 nan 8.280 nan 0.000 0.507 23 N N 0.252 118.975 118.700 0.038 0.000 2.120 23 N HA -0.172 4.568 4.740 0.000 0.000 0.188 23 N C 1.665 177.168 175.510 -0.013 0.000 1.024 23 N CA 1.539 54.603 53.050 0.022 0.000 0.852 23 N CB -0.151 38.331 38.487 -0.007 0.000 1.003 23 N HN 0.448 nan 8.380 nan 0.000 0.424 24 E N 0.657 120.833 120.200 -0.041 0.000 2.077 24 E HA -0.062 4.288 4.350 0.000 0.000 0.193 24 E C 2.016 178.570 176.600 -0.076 0.000 0.989 24 E CA 0.616 56.985 56.400 -0.051 0.000 0.800 24 E CB -0.435 29.235 29.700 -0.049 0.000 0.746 24 E HN 0.214 nan 8.360 nan 0.000 0.452 25 S N 1.046 116.688 115.700 -0.096 0.000 2.383 25 S HA -0.089 4.381 4.470 0.000 0.000 0.229 25 S C 2.019 176.587 174.600 -0.054 0.000 1.030 25 S CA 0.609 58.746 58.200 -0.104 0.000 1.002 25 S CB -0.214 62.928 63.200 -0.097 0.000 0.829 25 S HN 0.215 nan 8.310 nan 0.000 0.467 26 L N 1.929 123.134 121.223 -0.030 0.000 2.450 26 L HA -0.082 4.258 4.340 0.000 0.000 0.224 26 L C 2.393 179.304 176.870 0.069 0.000 1.149 26 L CA 0.996 55.853 54.840 0.028 0.000 0.816 26 L CB -0.567 41.475 42.059 -0.028 0.000 0.932 26 L HN 0.436 nan 8.230 nan 0.000 0.449 27 S N -0.622 115.081 115.700 0.005 0.000 2.515 27 S HA -0.073 4.397 4.470 0.000 0.000 0.231 27 S C 1.697 176.282 174.600 -0.024 0.000 0.987 27 S CA 0.474 58.673 58.200 -0.001 0.000 0.936 27 S CB -0.306 62.872 63.200 -0.036 0.000 0.766 27 S HN 0.459 nan 8.310 nan 0.000 0.528 28 L N -0.528 120.647 121.223 -0.081 0.000 2.418 28 L HA 0.190 4.530 4.340 0.000 0.000 0.218 28 L C 1.328 178.229 176.870 0.052 0.000 1.125 28 L CA -0.117 54.614 54.840 -0.181 0.000 0.835 28 L CB -0.327 41.382 42.059 -0.584 0.000 0.953 28 L HN 0.474 nan 8.230 nan 0.000 0.454 29 W N 4.568 125.847 121.300 -0.034 0.000 2.469 29 W HA 0.071 4.731 4.660 0.000 0.000 0.321 29 W C -1.606 174.927 176.519 0.025 0.000 1.415 29 W CA -1.029 56.342 57.345 0.043 0.000 1.308 29 W CB 0.880 30.378 29.460 0.063 0.000 1.368 29 W HN 0.019 nan 8.180 nan 0.000 0.546 30 P HA -0.015 nan 4.420 nan 0.000 0.257 30 P C -0.206 177.114 177.300 0.034 0.000 1.325 30 P CA 0.512 63.618 63.100 0.010 0.000 0.850 30 P CB 0.161 31.826 31.700 -0.057 0.000 1.324 31 V N -3.657 116.322 119.914 0.108 0.000 3.130 31 V HA 0.542 4.662 4.120 0.000 0.000 0.310 31 V C -0.039 176.208 176.094 0.255 0.000 1.158 31 V CA -1.901 60.479 62.300 0.133 0.000 1.029 31 V CB 2.209 34.078 31.823 0.076 0.000 1.057 31 V HN -0.130 nan 8.190 nan 0.000 0.436 32 R N 0.862 121.465 120.500 0.172 0.000 2.570 32 R HA 0.527 4.867 4.340 0.000 0.000 0.277 32 R C -0.173 176.246 176.300 0.198 0.000 1.039 32 R CA 0.588 56.782 56.100 0.157 0.000 1.065 32 R CB 0.168 30.525 30.300 0.094 0.000 0.964 32 R HN 1.223 nan 8.270 nan 0.000 0.428 33 C N 1.902 121.292 119.300 0.151 0.000 3.318 33 C HA 0.840 5.300 4.460 0.000 0.000 0.329 33 C C -1.484 173.534 174.990 0.047 0.000 1.449 33 C CA -1.191 57.888 59.018 0.103 0.000 1.397 33 C CB 1.631 29.363 27.740 -0.015 0.000 1.810 33 C HN 1.015 nan 8.230 nan 0.000 0.449 34 K N 0.558 120.990 120.400 0.053 0.000 2.498 34 K HA 0.732 5.052 4.320 0.000 0.000 0.254 34 K C -1.186 175.488 176.600 0.123 0.000 0.933 34 K CA -0.173 56.167 56.287 0.089 0.000 0.806 34 K CB 1.921 34.486 32.500 0.108 0.000 1.301 34 K HN 0.620 nan 8.250 nan 0.000 0.432 35 S N 2.316 118.083 115.700 0.112 0.000 2.442 35 S HA 0.738 5.208 4.470 0.000 0.000 0.297 35 S C -1.125 173.572 174.600 0.161 0.000 1.131 35 S CA -0.688 57.537 58.200 0.041 0.000 1.092 35 S CB -0.090 63.200 63.200 0.151 0.000 0.998 35 S HN 0.544 nan 8.310 nan 0.000 0.478 36 F N 0.954 120.755 119.950 -0.249 0.000 2.745 36 F HA 0.751 5.278 4.527 -0.000 0.000 0.316 36 F C -2.038 173.552 175.800 -0.350 0.000 1.155 36 F CA -1.580 56.346 58.000 -0.124 0.000 0.937 36 F CB 0.779 39.780 39.000 0.002 0.000 1.361 36 F HN 0.370 nan 8.300 nan 0.000 0.472 37 Y N 1.404 121.829 120.300 0.208 0.000 2.485 37 Y HA 0.732 5.282 4.550 0.000 0.000 0.345 37 Y C -0.439 175.593 175.900 0.220 0.000 0.998 37 Y CA -1.066 57.111 58.100 0.128 0.000 1.059 37 Y CB 2.122 40.687 38.460 0.175 0.000 1.234 37 Y HN 0.501 nan 8.280 nan 0.000 0.461 38 I N 1.817 122.560 120.570 0.287 0.000 2.389 38 I HA 0.239 4.409 4.170 0.000 0.000 0.288 38 I C -0.256 176.020 176.117 0.265 0.000 0.999 38 I CA -0.659 60.797 61.300 0.260 0.000 1.129 38 I CB 1.783 39.887 38.000 0.174 0.000 1.288 38 I HN 0.488 nan 8.210 nan 0.000 0.444 39 S N 4.489 120.323 115.700 0.224 0.000 2.528 39 S HA 0.499 4.969 4.470 0.000 0.000 0.277 39 S C -0.058 174.660 174.600 0.196 0.000 1.297 39 S CA -0.247 58.072 58.200 0.197 0.000 1.052 39 S CB 0.321 63.609 63.200 0.145 0.000 0.917 39 S HN 0.776 nan 8.310 nan 0.000 0.492 40 T N 1.910 116.601 114.554 0.230 0.000 2.838 40 T HA 0.469 4.819 4.350 0.000 0.000 0.292 40 T C 0.871 175.649 174.700 0.131 0.000 1.113 40 T CA -0.925 61.328 62.100 0.256 0.000 1.008 40 T CB 0.965 70.138 68.868 0.509 0.000 1.259 40 T HN 0.516 nan 8.240 nan 0.000 0.520 41 R N -0.679 119.793 120.500 -0.046 0.000 2.159 41 R HA 0.028 4.368 4.340 0.000 0.000 0.237 41 R C 0.870 176.855 176.300 -0.525 0.000 1.131 41 R CA 1.761 57.583 56.100 -0.462 0.000 0.982 41 R CB -0.400 29.283 30.300 -1.028 0.000 0.868 41 R HN 0.661 nan 8.270 nan 0.000 0.453 42 F N -1.337 118.717 119.950 0.173 0.000 2.678 42 F HA 0.379 4.906 4.527 0.000 0.000 0.305 42 F C 1.068 176.935 175.800 0.112 0.000 1.090 42 F CA 0.221 58.296 58.000 0.125 0.000 1.272 42 F CB 1.139 40.222 39.000 0.139 0.000 1.060 42 F HN 0.060 nan 8.300 nan 0.000 0.576 43 G N -0.009 108.961 108.800 0.282 0.000 2.346 43 G HA2 0.062 4.022 3.960 0.000 0.000 0.294 43 G HA3 0.062 4.022 3.960 0.000 0.000 0.294 43 G C -1.701 173.369 174.900 0.283 0.000 1.294 43 G CA -1.095 44.143 45.100 0.231 0.000 0.962 43 G HN -0.172 nan 8.290 nan 0.000 0.508 44 Q N 0.897 120.855 119.800 0.263 0.000 2.398 44 Q HA 0.478 4.818 4.340 0.000 0.000 0.251 44 Q C -0.453 175.810 176.000 0.439 0.000 0.999 44 Q CA -0.122 55.869 55.803 0.314 0.000 0.874 44 Q CB 1.277 30.138 28.738 0.205 0.000 1.215 44 Q HN 0.495 nan 8.270 nan 0.000 0.470 45 T N 2.839 117.665 114.554 0.454 0.000 2.743 45 T HA 0.117 4.467 4.350 0.000 0.000 0.293 45 T C -0.051 174.795 174.700 0.243 0.000 0.945 45 T CA -0.343 62.017 62.100 0.435 0.000 1.030 45 T CB 0.539 69.715 68.868 0.513 0.000 0.912 45 T HN 0.343 nan 8.240 nan 0.000 0.483 46 H N 3.215 122.322 119.070 0.062 0.000 2.646 46 H HA 0.468 5.024 4.556 -0.000 0.000 0.325 46 H C -1.131 174.022 175.328 -0.291 0.000 1.075 46 H CA -0.167 55.639 56.048 -0.403 0.000 1.421 46 H CB 0.606 30.174 29.762 -0.324 0.000 1.461 46 H HN 0.293 nan 8.280 nan 0.000 0.525 47 V N 7.503 126.709 119.914 -1.180 0.000 2.686 47 V HA 0.257 4.377 4.120 0.000 0.000 0.306 47 V C 0.009 175.561 176.094 -0.903 0.000 1.065 47 V CA -0.778 60.994 62.300 -0.879 0.000 0.894 47 V CB 2.006 33.244 31.823 -0.975 0.000 1.004 47 V HN 0.632 nan 8.190 nan 0.000 0.424 48 I N 3.641 123.976 120.570 -0.391 0.000 2.321 48 I HA 0.730 4.900 4.170 0.000 0.000 0.291 48 I C 0.417 176.552 176.117 0.030 0.000 0.998 48 I CA -0.376 60.797 61.300 -0.212 0.000 1.227 48 I CB 1.663 39.489 38.000 -0.289 0.000 1.368 48 I HN 0.727 nan 8.210 nan 0.000 0.466 49 A N 4.972 127.883 122.820 0.152 0.000 2.317 49 A HA 0.865 5.185 4.320 0.000 0.000 0.327 49 A C -0.386 177.252 177.584 0.090 0.000 1.178 49 A CA -0.322 51.786 52.037 0.118 0.000 0.817 49 A CB 1.039 20.182 19.000 0.239 0.000 1.189 49 A HN 0.656 nan 8.150 nan 0.000 0.489 50 S N -0.182 115.550 115.700 0.055 0.000 2.627 50 S HA 0.946 5.416 4.470 0.000 0.000 0.283 50 S C 0.067 174.681 174.600 0.023 0.000 1.127 50 S CA 0.055 58.334 58.200 0.131 0.000 0.863 50 S CB 1.784 65.175 63.200 0.319 0.000 1.121 50 S HN 2.518 nan 8.310 nan 0.000 0.479 51 G N 1.447 110.275 108.800 0.046 0.000 2.655 51 G HA2 0.000 3.960 3.960 0.000 0.000 0.680 51 G HA3 0.000 3.960 3.960 0.000 0.000 0.680 51 G C -3.550 171.348 174.900 -0.003 0.000 1.302 51 G CA -1.207 43.905 45.100 0.021 0.000 0.872 51 G HN 0.589 nan 8.290 nan 0.000 0.540 52 P HA 0.271 nan 4.420 nan 0.000 0.271 52 P C 0.853 178.140 177.300 -0.021 0.000 1.216 52 P CA -0.055 63.036 63.100 -0.014 0.000 0.771 52 P CB 1.215 32.901 31.700 -0.022 0.000 0.864 53 E N 2.038 122.229 120.200 -0.015 0.000 2.130 53 E HA -0.238 4.112 4.350 0.000 0.000 0.196 53 E C 0.084 176.684 176.600 -0.000 0.000 0.998 53 E CA 1.325 57.718 56.400 -0.011 0.000 0.806 53 E CB 0.068 29.763 29.700 -0.008 0.000 0.738 53 E HN 0.413 nan 8.360 nan 0.000 0.459 54 D N -0.239 120.158 120.400 -0.006 0.000 2.424 54 D HA 0.190 4.830 4.640 0.000 0.000 0.220 54 D C -0.228 176.065 176.300 -0.011 0.000 1.150 54 D CA 0.073 54.071 54.000 -0.003 0.000 0.831 54 D CB 0.705 41.501 40.800 -0.008 0.000 0.981 54 D HN 0.131 nan 8.370 nan 0.000 0.500 55 A N 1.527 124.336 122.820 -0.018 0.000 2.272 55 A HA 0.516 4.836 4.320 0.000 0.000 0.275 55 A C -2.271 175.309 177.584 -0.007 0.000 1.096 55 A CA -1.093 50.919 52.037 -0.041 0.000 0.822 55 A CB 0.007 18.966 19.000 -0.069 0.000 1.088 55 A HN -0.121 nan 8.150 nan 0.000 0.495 56 P HA 0.172 nan 4.420 nan 0.000 0.266 56 P C -2.506 174.915 177.300 0.202 0.000 1.195 56 P CA -0.576 62.567 63.100 0.071 0.000 0.768 56 P CB -0.036 31.701 31.700 0.061 0.000 0.838 57 P HA 0.223 nan 4.420 nan 0.000 0.278 57 P C -1.199 176.165 177.300 0.105 0.000 1.238 57 P CA -0.122 63.075 63.100 0.161 0.000 0.794 57 P CB 0.754 32.506 31.700 0.087 0.000 0.955 58 L N 3.631 124.882 121.223 0.047 0.000 2.436 58 L HA 0.453 4.793 4.340 0.000 0.000 0.268 58 L C -1.353 175.477 176.870 -0.066 0.000 0.974 58 L CA -0.773 53.984 54.840 -0.139 0.000 0.826 58 L CB 2.237 44.105 42.059 -0.319 0.000 1.291 58 L HN 0.063 nan 8.230 nan 0.000 0.406 59 V N 5.992 125.835 119.914 -0.119 0.000 2.417 59 V HA 0.512 4.632 4.120 0.000 0.000 0.291 59 V C -0.243 175.783 176.094 -0.113 0.000 1.024 59 V CA -0.508 61.749 62.300 -0.070 0.000 0.861 59 V CB 1.563 33.330 31.823 -0.092 0.000 0.985 59 V HN 0.613 nan 8.190 nan 0.000 0.436 60 L N 6.121 127.285 121.223 -0.100 0.000 2.296 60 L HA 0.631 4.971 4.340 0.000 0.000 0.286 60 L C -0.754 176.190 176.870 0.124 0.000 1.023 60 L CA -0.445 54.277 54.840 -0.196 0.000 0.812 60 L CB 1.528 43.198 42.059 -0.649 0.000 1.223 60 L HN 0.397 nan 8.230 nan 0.000 0.421 61 L N 3.398 124.750 121.223 0.216 0.000 2.319 61 L HA 0.397 4.737 4.340 0.000 0.000 0.281 61 L C -0.070 177.044 176.870 0.407 0.000 1.005 61 L CA -0.850 54.126 54.840 0.227 0.000 0.828 61 L CB 1.331 43.433 42.059 0.072 0.000 1.227 61 L HN 0.659 nan 8.230 nan 0.000 0.415 62 H N 1.266 120.646 119.070 0.517 0.000 2.581 62 H HA 0.585 5.141 4.556 0.000 0.000 0.369 62 H C 0.443 175.864 175.328 0.156 0.000 1.351 62 H CA -0.394 55.847 56.048 0.322 0.000 1.434 62 H CB 0.449 30.354 29.762 0.238 0.000 1.558 62 H HN 0.523 nan 8.280 nan 0.000 0.608 63 G N -0.979 107.950 108.800 0.214 0.000 2.537 63 G HA2 0.445 4.405 3.960 0.000 0.000 0.273 63 G HA3 0.445 4.405 3.960 0.000 0.000 0.273 63 G C -0.350 174.717 174.900 0.279 0.000 1.189 63 G CA -0.517 44.644 45.100 0.102 0.000 0.881 63 G HN 0.964 nan 8.290 nan 0.000 0.535 64 A N 0.133 123.065 122.820 0.187 0.000 2.540 64 A HA 0.407 4.727 4.320 0.000 0.000 0.239 64 A C 1.412 179.201 177.584 0.341 0.000 1.061 64 A CA 0.489 52.684 52.037 0.264 0.000 0.758 64 A CB -0.370 18.771 19.000 0.235 0.000 0.991 64 A HN 1.588 nan 8.150 nan 0.000 0.502 65 L N -0.050 121.403 121.223 0.385 0.000 5.051 65 L HA -0.282 4.058 4.340 0.000 0.000 0.432 65 L C 0.933 178.179 176.870 0.627 0.000 1.055 65 L CA 0.919 56.030 54.840 0.452 0.000 1.095 65 L CB -1.865 40.500 42.059 0.510 0.000 1.957 65 L HN 0.729 nan 8.230 nan 0.000 0.727 66 F N 0.498 120.591 119.950 0.238 0.000 2.530 66 F HA 0.184 4.711 4.527 0.000 0.000 0.292 66 F C 1.769 177.609 175.800 0.068 0.000 1.109 66 F CA 0.792 58.912 58.000 0.199 0.000 1.450 66 F CB 0.166 39.314 39.000 0.245 0.000 1.114 66 F HN 0.497 nan 8.300 nan 0.000 0.560 67 S N -0.840 114.816 115.700 -0.073 0.000 3.859 67 S HA -0.247 4.223 4.470 0.000 0.000 0.678 67 S C 0.918 175.377 174.600 -0.235 0.000 1.658 67 S CA 0.073 58.015 58.200 -0.429 0.000 1.761 67 S CB -1.277 61.908 63.200 -0.025 0.000 0.350 67 S HN 0.129 nan 8.310 nan 0.000 1.312 68 S N 1.085 116.802 115.700 0.029 0.000 2.507 68 S HA 0.087 4.557 4.470 0.000 0.000 0.235 68 S C 1.437 176.282 174.600 0.409 0.000 0.988 68 S CA 1.101 59.550 58.200 0.417 0.000 0.944 68 S CB -1.041 62.479 63.200 0.534 0.000 0.762 68 S HN 1.423 nan 8.310 nan 0.000 0.526 72 Y N 0.706 120.894 120.300 -0.187 0.000 2.193 72 Y HA -0.031 4.519 4.550 0.000 0.000 0.285 72 Y C -0.825 174.878 175.900 -0.329 0.000 1.166 72 Y CA 1.309 59.211 58.100 -0.331 0.000 1.181 72 Y CB -2.352 36.029 38.460 -0.131 0.000 0.976 72 Y HN -0.201 nan 8.280 nan 0.000 0.520 73 P HA 0.092 nan 4.420 nan 0.000 0.249 73 P C -0.370 176.677 177.300 -0.421 0.000 1.229 73 P CA 1.076 63.937 63.100 -0.400 0.000 0.788 73 P CB 0.099 31.505 31.700 -0.490 0.000 1.072 74 N N -1.135 117.257 118.700 -0.514 0.000 2.317 74 N HA 0.086 4.826 4.740 0.000 0.000 0.199 74 N C 1.343 176.404 175.510 -0.750 0.000 1.145 74 N CA -0.249 52.300 53.050 -0.834 0.000 0.882 74 N CB -0.478 37.277 38.487 -1.220 0.000 1.113 74 N HN -0.088 nan 8.380 nan 0.000 0.486 75 I N 1.647 121.911 120.570 -0.511 0.000 2.394 75 I HA -0.047 4.123 4.170 0.000 0.000 0.251 75 I C 2.043 178.005 176.117 -0.260 0.000 1.136 75 I CA 0.619 61.689 61.300 -0.384 0.000 1.425 75 I CB -0.264 37.294 38.000 -0.737 0.000 1.079 75 I HN 0.180 nan 8.210 nan 0.000 0.425 76 A N -0.209 122.440 122.820 -0.284 0.000 1.902 76 A HA -0.219 4.101 4.320 0.000 0.000 0.217 76 A C 2.025 179.545 177.584 -0.108 0.000 1.181 76 A CA 2.129 54.069 52.037 -0.162 0.000 0.623 76 A CB -0.768 18.145 19.000 -0.146 0.000 0.818 76 A HN 0.442 nan 8.150 nan 0.000 0.443 77 D N -1.361 118.932 120.400 -0.178 0.000 2.103 77 D HA -0.118 4.522 4.640 0.000 0.000 0.199 77 D C 1.776 178.137 176.300 0.102 0.000 0.978 77 D CA 0.917 54.859 54.000 -0.098 0.000 0.829 77 D CB -0.281 40.388 40.800 -0.219 0.000 0.981 77 D HN 0.656 nan 8.370 nan 0.000 0.464 78 W N 1.342 122.623 121.300 -0.031 0.000 2.453 78 W HA 0.012 4.672 4.660 -0.000 0.000 0.289 78 W C 2.397 178.964 176.519 0.080 0.000 1.215 78 W CA 0.922 58.276 57.345 0.016 0.000 1.297 78 W CB -1.343 28.071 29.460 -0.077 0.000 1.113 78 W HN 0.018 nan 8.180 nan 0.000 0.551 79 S N 0.024 115.863 115.700 0.232 0.000 2.607 79 S HA -0.082 4.388 4.470 0.000 0.000 0.224 79 S C 1.808 176.473 174.600 0.108 0.000 0.969 79 S CA 0.906 59.199 58.200 0.155 0.000 0.927 79 S CB -0.654 62.606 63.200 0.100 0.000 0.772 79 S HN 0.153 nan 8.310 nan 0.000 0.533 80 S N 2.035 117.797 115.700 0.102 0.000 2.383 80 S HA -0.020 4.450 4.470 0.000 0.000 0.227 80 S C 1.726 176.340 174.600 0.024 0.000 1.026 80 S CA 0.995 59.226 58.200 0.051 0.000 0.981 80 S CB -0.403 62.821 63.200 0.039 0.000 0.818 80 S HN 0.703 nan 8.310 nan 0.000 0.472 81 K N -0.856 119.565 120.400 0.034 0.000 2.391 81 K HA 0.242 4.562 4.320 0.000 0.000 0.197 81 K C -0.789 175.634 176.600 -0.295 0.000 1.087 81 K CA -0.293 55.907 56.287 -0.144 0.000 1.012 81 K CB 0.368 32.735 32.500 -0.221 0.000 0.925 81 K HN 0.399 nan 8.250 nan 0.000 0.547 82 Y N 0.773 121.078 120.300 0.007 0.000 2.446 82 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 82 Y C -0.289 175.584 175.900 -0.045 0.000 1.055 82 Y CA -1.302 56.787 58.100 -0.018 0.000 1.101 82 Y CB 1.413 39.856 38.460 -0.029 0.000 1.221 82 Y HN -0.167 nan 8.280 nan 0.000 0.460 83 R N 1.514 122.061 120.500 0.079 0.000 2.291 83 R HA 0.272 4.612 4.340 0.000 0.000 0.333 83 R C -1.139 175.044 176.300 -0.194 0.000 1.082 83 R CA 0.017 56.068 56.100 -0.082 0.000 0.948 83 R CB -0.415 29.837 30.300 -0.081 0.000 1.009 83 R HN 0.627 nan 8.270 nan 0.000 0.460 84 T N 6.031 120.445 114.554 -0.233 0.000 2.771 84 T HA 0.325 4.675 4.350 0.000 0.000 0.281 84 T C -0.982 173.537 174.700 -0.302 0.000 0.982 84 T CA -0.159 61.843 62.100 -0.163 0.000 0.978 84 T CB 0.390 69.271 68.868 0.022 0.000 0.930 84 T HN 0.357 nan 8.240 nan 0.000 0.447 85 Y N 1.486 121.805 120.300 0.031 0.000 2.402 85 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 85 Y C 0.392 176.309 175.900 0.028 0.000 0.960 85 Y CA -1.182 56.938 58.100 0.033 0.000 1.228 85 Y CB 0.962 39.411 38.460 -0.018 0.000 1.120 85 Y HN 0.748 nan 8.280 nan 0.000 0.491 86 A N 3.875 126.824 122.820 0.214 0.000 2.279 86 A HA 0.605 4.925 4.320 0.000 0.000 0.306 86 A C -0.630 177.100 177.584 0.244 0.000 1.300 86 A CA -0.519 51.688 52.037 0.283 0.000 0.925 86 A CB -0.113 19.186 19.000 0.498 0.000 1.152 86 A HN 0.544 nan 8.150 nan 0.000 0.544 87 V N 3.603 123.680 119.914 0.272 0.000 2.394 87 V HA 0.188 4.308 4.120 0.000 0.000 0.282 87 V C -0.410 175.949 176.094 0.442 0.000 1.031 87 V CA -0.705 61.741 62.300 0.244 0.000 0.881 87 V CB 1.482 33.402 31.823 0.161 0.000 0.982 87 V HN 0.805 nan 8.190 nan 0.000 0.451 88 D N 4.359 125.029 120.400 0.451 0.000 2.339 88 D HA 0.317 4.957 4.640 0.000 0.000 0.256 88 D C 0.266 176.885 176.300 0.532 0.000 1.214 88 D CA 0.089 54.446 54.000 0.595 0.000 0.877 88 D CB 0.867 41.956 40.800 0.481 0.000 1.111 88 D HN 0.379 nan 8.370 nan 0.000 0.478 89 I N 3.065 123.925 120.570 0.483 0.000 2.668 89 I HA -0.086 4.084 4.170 0.000 0.000 0.285 89 I C 1.052 177.114 176.117 -0.092 0.000 1.168 89 I CA -0.177 61.144 61.300 0.034 0.000 1.424 89 I CB 0.365 38.185 38.000 -0.300 0.000 1.377 89 I HN 0.279 nan 8.210 nan 0.000 0.560 90 I N 6.794 127.053 120.570 -0.517 0.000 2.598 90 I HA 0.201 4.371 4.170 0.000 0.000 0.284 90 I C 1.176 177.195 176.117 -0.163 0.000 1.140 90 I CA 1.305 62.399 61.300 -0.344 0.000 1.420 90 I CB 0.277 37.860 38.000 -0.696 0.000 1.387 90 I HN 0.873 nan 8.210 nan 0.000 0.553 91 G N 4.121 112.910 108.800 -0.017 0.000 2.258 91 G HA2 -0.270 3.690 3.960 0.000 0.000 0.233 91 G HA3 -0.270 3.690 3.960 0.000 0.000 0.233 91 G C 0.212 175.133 174.900 0.035 0.000 1.006 91 G CA 0.208 45.324 45.100 0.027 0.000 0.620 91 G HN 0.696 nan 8.290 nan 0.000 0.511 92 D N 0.287 120.726 120.400 0.065 0.000 2.411 92 D HA 0.552 5.192 4.640 0.000 0.000 0.251 92 D C 0.561 176.913 176.300 0.087 0.000 1.201 92 D CA -0.467 53.599 54.000 0.109 0.000 0.996 92 D CB 0.622 41.549 40.800 0.212 0.000 1.101 92 D HN 0.057 nan 8.370 nan 0.000 0.504 93 K N 1.451 121.895 120.400 0.073 0.000 2.228 93 K HA 0.267 4.587 4.320 0.000 0.000 0.284 93 K C -1.015 175.668 176.600 0.138 0.000 1.088 93 K CA 0.019 56.295 56.287 -0.018 0.000 0.941 93 K CB -0.856 31.587 32.500 -0.096 0.000 1.158 93 K HN 0.547 nan 8.250 nan 0.000 0.438 94 N N 0.782 119.640 118.700 0.263 0.000 3.465 94 N HA 0.124 4.864 4.740 0.000 0.000 0.332 94 N C -0.435 175.316 175.510 0.401 0.000 1.492 94 N CA -0.749 52.592 53.050 0.485 0.000 0.867 94 N CB 0.316 39.025 38.487 0.371 0.000 1.899 94 N HN 0.093 nan 8.380 nan 0.000 0.502 95 K N -0.305 120.146 120.400 0.085 0.000 2.444 95 K HA 0.298 4.618 4.320 0.000 0.000 0.193 95 K C -0.243 176.501 176.600 0.239 0.000 1.024 95 K CA 0.050 56.246 56.287 -0.151 0.000 1.077 95 K CB 0.016 31.924 32.500 -0.986 0.000 0.833 95 K HN 0.410 nan 8.250 nan 0.000 0.517 96 S N 1.042 116.927 115.700 0.308 0.000 2.576 96 S HA 0.240 4.710 4.470 0.000 0.000 0.276 96 S C 0.188 174.966 174.600 0.296 0.000 1.339 96 S CA -0.199 58.214 58.200 0.355 0.000 1.039 96 S CB 0.639 64.026 63.200 0.311 0.000 0.902 96 S HN 0.119 nan 8.310 nan 0.000 0.516 97 I N 4.860 125.596 120.570 0.278 0.000 2.405 97 I HA 0.304 4.474 4.170 0.000 0.000 0.280 97 I C -2.240 173.971 176.117 0.157 0.000 1.027 97 I CA -2.252 59.169 61.300 0.202 0.000 1.161 97 I CB 1.581 39.682 38.000 0.169 0.000 1.300 97 I HN 0.350 nan 8.210 nan 0.000 0.463 98 P HA 0.266 nan 4.420 nan 0.000 0.277 98 P C -0.947 176.403 177.300 0.083 0.000 1.240 98 P CA -0.348 62.806 63.100 0.091 0.000 0.798 98 P CB 1.082 32.814 31.700 0.053 0.000 0.979 99 E N 1.260 121.515 120.200 0.092 0.000 2.343 99 E HA 0.130 4.480 4.350 0.000 0.000 0.260 99 E C -0.422 176.214 176.600 0.061 0.000 0.908 99 E CA -0.594 55.846 56.400 0.066 0.000 0.814 99 E CB 0.524 30.261 29.700 0.061 0.000 1.302 99 E HN 0.492 nan 8.360 nan 0.000 0.408 100 N N 2.188 120.912 118.700 0.040 0.000 2.714 100 N HA -0.169 4.571 4.740 0.000 0.000 0.253 100 N C -1.007 174.538 175.510 0.058 0.000 1.024 100 N CA 0.209 53.277 53.050 0.031 0.000 0.726 100 N CB -0.400 38.095 38.487 0.013 0.000 0.908 100 N HN 0.188 nan 8.380 nan 0.000 0.542 101 V N 2.279 122.229 119.914 0.059 0.000 2.455 101 V HA 0.046 4.166 4.120 0.000 0.000 0.273 101 V C 1.882 177.956 176.094 -0.035 0.000 1.045 101 V CA 0.417 62.745 62.300 0.046 0.000 0.976 101 V CB 1.392 33.211 31.823 -0.006 0.000 0.993 101 V HN 0.568 nan 8.190 nan 0.000 0.475 102 S N 3.341 119.003 115.700 -0.063 0.000 2.402 102 S HA 0.005 4.475 4.470 0.000 0.000 0.229 102 S C 1.639 176.143 174.600 -0.159 0.000 1.021 102 S CA 0.892 59.035 58.200 -0.095 0.000 0.974 102 S CB -0.239 62.908 63.200 -0.087 0.000 0.800 102 S HN 1.917 nan 8.310 nan 0.000 0.484 103 G N 1.019 109.626 108.800 -0.321 0.000 2.175 103 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 103 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 103 G C 0.255 174.922 174.900 -0.388 0.000 0.982 103 G CA 0.398 45.313 45.100 -0.307 0.000 0.641 103 G HN 1.285 nan 8.290 nan 0.000 0.527 104 T N -1.935 112.358 114.554 -0.435 0.000 2.904 104 T HA 0.585 4.935 4.350 0.000 0.000 0.290 104 T C 1.505 175.920 174.700 -0.476 0.000 1.018 104 T CA 0.267 62.144 62.100 -0.372 0.000 1.075 104 T CB 1.361 70.083 68.868 -0.244 0.000 0.986 104 T HN 0.290 nan 8.240 nan 0.000 0.523 105 R N 0.774 120.999 120.500 -0.459 0.000 2.096 105 R HA -0.070 4.270 4.340 0.000 0.000 0.235 105 R C 2.558 178.747 176.300 -0.184 0.000 1.127 105 R CA 1.761 57.589 56.100 -0.453 0.000 0.968 105 R CB -0.950 29.085 30.300 -0.441 0.000 0.861 105 R HN 0.744 nan 8.270 nan 0.000 0.440 106 T N 1.034 115.490 114.554 -0.163 0.000 2.708 106 T HA -0.123 4.227 4.350 0.000 0.000 0.266 106 T C 1.233 175.890 174.700 -0.071 0.000 1.037 106 T CA 1.463 63.517 62.100 -0.077 0.000 1.146 106 T CB -0.250 68.578 68.868 -0.067 0.000 0.865 106 T HN 0.202 nan 8.240 nan 0.000 0.435 107 D N 0.099 120.397 120.400 -0.171 0.000 2.144 107 D HA -0.055 4.585 4.640 0.000 0.000 0.199 107 D C 1.866 177.919 176.300 -0.412 0.000 0.984 107 D CA 0.965 54.810 54.000 -0.259 0.000 0.834 107 D CB -0.295 40.352 40.800 -0.255 0.000 0.955 107 D HN 0.402 nan 8.370 nan 0.000 0.465 108 Y N 1.315 121.511 120.300 -0.174 0.000 2.181 108 Y HA -0.096 4.454 4.550 0.000 0.000 0.288 108 Y C 2.488 178.520 175.900 0.221 0.000 1.146 108 Y CA 0.709 58.835 58.100 0.043 0.000 1.164 108 Y CB -0.845 37.650 38.460 0.059 0.000 0.982 108 Y HN -0.076 nan 8.280 nan 0.000 0.515 109 A N 0.326 123.323 122.820 0.295 0.000 1.902 109 A HA -0.199 4.121 4.320 0.000 0.000 0.217 109 A C 2.127 179.857 177.584 0.242 0.000 1.181 109 A CA 1.821 54.057 52.037 0.332 0.000 0.623 109 A CB -0.664 18.463 19.000 0.212 0.000 0.818 109 A HN 0.420 nan 8.150 nan 0.000 0.443 110 N N -1.135 117.645 118.700 0.133 0.000 2.120 110 N HA -0.198 4.542 4.740 0.000 0.000 0.188 110 N C 1.399 177.029 175.510 0.200 0.000 1.024 110 N CA 1.607 54.759 53.050 0.171 0.000 0.852 110 N CB -0.633 38.013 38.487 0.266 0.000 1.003 110 N HN 0.824 nan 8.380 nan 0.000 0.424 111 W N 1.651 122.798 121.300 -0.254 0.000 2.333 111 W HA -0.112 4.548 4.660 -0.000 0.000 0.316 111 W C 1.989 178.558 176.519 0.083 0.000 1.215 111 W CA 0.819 58.069 57.345 -0.158 0.000 1.278 111 W CB -0.724 28.498 29.460 -0.396 0.000 1.154 111 W HN 0.038 nan 8.180 nan 0.000 0.486 112 L N 0.718 121.708 121.223 -0.388 0.000 2.093 112 L HA -0.114 4.227 4.340 0.000 0.000 0.208 112 L C 2.492 179.102 176.870 -0.432 0.000 1.085 112 L CA 1.708 56.095 54.840 -0.755 0.000 0.755 112 L CB -1.194 40.399 42.059 -0.778 0.000 0.904 112 L HN 0.175 nan 8.230 nan 0.000 0.435 113 L N -0.784 120.376 121.223 -0.106 0.000 2.013 113 L HA -0.293 4.047 4.340 0.000 0.000 0.212 113 L C 2.188 179.090 176.870 0.053 0.000 1.073 113 L CA 1.797 56.649 54.840 0.020 0.000 0.753 113 L CB -0.610 41.515 42.059 0.109 0.000 0.890 113 L HN 0.322 nan 8.230 nan 0.000 0.432 114 D N -0.795 119.646 120.400 0.068 0.000 2.117 114 D HA -0.165 4.475 4.640 0.000 0.000 0.197 114 D C 2.231 178.558 176.300 0.044 0.000 0.987 114 D CA 1.037 55.098 54.000 0.101 0.000 0.829 114 D CB -0.281 40.645 40.800 0.210 0.000 0.961 114 D HN 0.131 nan 8.370 nan 0.000 0.460 115 V N 0.721 120.585 119.914 -0.082 0.000 2.261 115 V HA -0.250 3.870 4.120 0.000 0.000 0.246 115 V C 2.199 178.301 176.094 0.015 0.000 1.047 115 V CA 1.331 63.569 62.300 -0.102 0.000 1.015 115 V CB -0.542 31.078 31.823 -0.338 0.000 0.642 115 V HN 0.042 nan 8.190 nan 0.000 0.446 116 F N 0.788 120.612 119.950 -0.210 0.000 2.069 116 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 116 F C 2.380 178.127 175.800 -0.088 0.000 1.113 116 F CA 1.795 59.706 58.000 -0.149 0.000 1.214 116 F CB -0.934 38.024 39.000 -0.069 0.000 0.978 116 F HN 0.228 nan 8.300 nan 0.000 0.474 117 D N -0.364 120.139 120.400 0.171 0.000 2.123 117 D HA -0.209 4.431 4.640 0.000 0.000 0.196 117 D C 2.192 178.521 176.300 0.048 0.000 0.992 117 D CA 1.165 55.223 54.000 0.096 0.000 0.833 117 D CB -0.704 40.151 40.800 0.092 0.000 0.954 117 D HN 0.230 nan 8.370 nan 0.000 0.455 118 N N 0.808 119.534 118.700 0.043 0.000 2.120 118 N HA -0.122 4.618 4.740 0.000 0.000 0.188 118 N C 1.855 177.363 175.510 -0.004 0.000 1.024 118 N CA 0.603 53.674 53.050 0.036 0.000 0.852 118 N CB -0.172 38.355 38.487 0.066 0.000 1.003 118 N HN 0.212 nan 8.380 nan 0.000 0.424 119 L N -0.182 120.997 121.223 -0.072 0.000 2.465 119 L HA 0.072 4.413 4.340 0.000 0.000 0.224 119 L C 1.272 178.066 176.870 -0.126 0.000 1.145 119 L CA 0.640 55.376 54.840 -0.173 0.000 0.834 119 L CB -0.474 41.312 42.059 -0.455 0.000 0.944 119 L HN 0.348 nan 8.230 nan 0.000 0.451 120 G N 1.063 109.825 108.800 -0.064 0.000 2.160 120 G HA2 -0.278 3.683 3.960 0.000 0.000 0.244 120 G HA3 -0.278 3.683 3.960 0.000 0.000 0.244 120 G C 0.026 174.905 174.900 -0.036 0.000 1.022 120 G CA -0.181 44.901 45.100 -0.029 0.000 0.741 120 G HN 0.296 nan 8.290 nan 0.000 0.508 121 I N 0.111 120.643 120.570 -0.063 0.000 2.353 121 I HA 0.315 4.485 4.170 0.000 0.000 0.293 121 I C 1.329 177.476 176.117 0.050 0.000 0.992 121 I CA -0.708 60.547 61.300 -0.076 0.000 1.268 121 I CB 1.321 39.140 38.000 -0.302 0.000 1.387 121 I HN 0.192 nan 8.210 nan 0.000 0.478 122 E N 4.599 124.828 120.200 0.049 0.000 2.045 122 E HA 0.081 4.431 4.350 0.000 0.000 0.190 122 E C -0.033 176.649 176.600 0.136 0.000 0.968 122 E CA 0.835 57.286 56.400 0.086 0.000 0.813 122 E CB 0.371 30.095 29.700 0.040 0.000 0.780 122 E HN 0.490 nan 8.360 nan 0.000 0.455 123 K N 0.092 120.538 120.400 0.076 0.000 2.385 123 K HA 0.513 4.833 4.320 0.000 0.000 0.248 123 K C -0.980 175.623 176.600 0.005 0.000 0.955 123 K CA -0.491 55.847 56.287 0.086 0.000 0.816 123 K CB 2.454 34.955 32.500 0.001 0.000 1.250 123 K HN -0.116 nan 8.250 nan 0.000 0.434 124 S N 0.258 115.976 115.700 0.030 0.000 2.556 124 S HA 0.358 4.828 4.470 0.000 0.000 0.271 124 S C -1.117 173.356 174.600 -0.210 0.000 1.135 124 S CA -0.690 57.437 58.200 -0.121 0.000 0.858 124 S CB 0.653 63.722 63.200 -0.219 0.000 1.114 124 S HN 0.627 nan 8.310 nan 0.000 0.468 128 G N 5.266 114.124 108.800 0.097 0.000 2.719 128 G HA2 0.731 4.691 3.960 0.000 0.000 0.298 128 G HA3 0.731 4.691 3.960 0.000 0.000 0.298 128 G C -2.100 172.936 174.900 0.227 0.000 1.433 128 G CA -0.541 44.675 45.100 0.193 0.000 1.034 128 G HN 0.483 nan 8.290 nan 0.000 0.517 129 L N 2.575 123.975 121.223 0.295 0.000 2.341 129 L HA 0.689 5.029 4.340 0.000 0.000 0.278 129 L C 0.968 177.860 176.870 0.036 0.000 1.005 129 L CA 0.280 55.203 54.840 0.138 0.000 0.818 129 L CB 1.780 43.906 42.059 0.111 0.000 1.259 129 L HN 0.932 nan 8.230 nan 0.000 0.418 130 S N 2.500 118.184 115.700 -0.026 0.000 4.114 130 S HA -0.339 4.131 4.470 0.000 0.000 0.618 130 S C 0.945 175.589 174.600 0.073 0.000 1.937 130 S CA 1.468 59.689 58.200 0.035 0.000 4.228 130 S CB -1.305 61.923 63.200 0.046 0.000 0.216 130 S HN 0.912 nan 8.310 nan 0.000 0.528 131 L N 2.543 123.817 121.223 0.085 0.000 2.064 131 L HA -0.028 4.312 4.340 0.000 0.000 0.216 131 L C 2.388 179.284 176.870 0.042 0.000 1.077 131 L CA 3.264 58.139 54.840 0.059 0.000 0.766 131 L CB -1.305 40.803 42.059 0.082 0.000 0.890 131 L HN 0.728 nan 8.230 nan 0.000 0.435 132 G N -1.633 107.171 108.800 0.008 0.000 2.422 132 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 132 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 132 G C 1.506 176.462 174.900 0.094 0.000 1.140 132 G CA 0.540 45.650 45.100 0.017 0.000 0.775 132 G HN 0.621 nan 8.290 nan 0.000 0.545 133 G N 0.769 109.621 108.800 0.087 0.000 2.422 133 G HA2 -0.122 3.838 3.960 0.000 0.000 0.218 133 G HA3 -0.122 3.838 3.960 0.000 0.000 0.218 133 G C 1.700 176.634 174.900 0.056 0.000 1.146 133 G CA 1.027 46.179 45.100 0.086 0.000 0.769 133 G HN 0.400 nan 8.290 nan 0.000 0.547 134 L N -0.001 121.218 121.223 -0.006 0.000 2.056 134 L HA 0.043 4.383 4.340 0.000 0.000 0.207 134 L C 2.476 179.246 176.870 -0.166 0.000 1.078 134 L CA 1.754 56.519 54.840 -0.124 0.000 0.749 134 L CB -0.946 40.901 42.059 -0.354 0.000 0.901 134 L HN 0.316 nan 8.230 nan 0.000 0.433 135 H N -0.855 118.072 119.070 -0.239 0.000 2.352 135 H HA -0.067 4.489 4.556 0.000 0.000 0.299 135 H C 0.623 176.038 175.328 0.145 0.000 1.097 135 H CA 1.215 57.259 56.048 -0.008 0.000 1.311 135 H CB -0.241 29.545 29.762 0.040 0.000 1.377 135 H HN 0.360 nan 8.280 nan 0.000 0.504 139 F N 2.353 122.364 119.950 0.102 0.000 2.113 139 F HA 0.066 4.593 4.527 0.000 0.000 0.297 139 F C 1.907 177.690 175.800 -0.029 0.000 1.103 139 F CA 1.985 60.000 58.000 0.024 0.000 1.248 139 F CB -0.308 38.691 39.000 -0.001 0.000 0.999 139 F HN 0.238 nan 8.300 nan 0.000 0.475 140 L N -0.303 120.948 121.223 0.047 0.000 2.131 140 L HA -0.102 4.238 4.340 0.000 0.000 0.210 140 L C 1.852 178.641 176.870 -0.135 0.000 1.092 140 L CA 1.742 56.539 54.840 -0.073 0.000 0.759 140 L CB -1.576 40.504 42.059 0.035 0.000 0.903 140 L HN 0.212 nan 8.230 nan 0.000 0.435 141 L N -0.840 120.312 121.223 -0.117 0.000 2.156 141 L HA 0.020 4.360 4.340 0.000 0.000 0.208 141 L C 1.802 178.607 176.870 -0.107 0.000 1.095 141 L CA 0.646 55.418 54.840 -0.114 0.000 0.770 141 L CB -0.274 41.705 42.059 -0.134 0.000 0.914 141 L HN 0.289 nan 8.230 nan 0.000 0.439 145 E N 1.575 121.703 120.200 -0.119 0.000 2.515 145 E HA -0.085 4.266 4.350 0.000 0.000 0.201 145 E C 0.974 177.547 176.600 -0.046 0.000 1.071 145 E CA 0.729 57.086 56.400 -0.072 0.000 0.880 145 E CB 0.056 29.719 29.700 -0.062 0.000 0.828 145 E HN 0.264 nan 8.360 nan 0.000 0.540 146 R N 0.496 120.952 120.500 -0.073 0.000 2.397 146 R HA 0.290 4.630 4.340 0.000 0.000 0.241 146 R C -0.032 176.389 176.300 0.202 0.000 0.914 146 R CA -0.084 56.055 56.100 0.065 0.000 1.071 146 R CB 0.826 31.124 30.300 -0.003 0.000 1.116 146 R HN -0.007 nan 8.270 nan 0.000 0.524 147 V N 1.250 121.214 119.914 0.083 0.000 2.531 147 V HA 0.271 4.391 4.120 0.000 0.000 0.301 147 V C 0.866 176.948 176.094 -0.020 0.000 1.034 147 V CA -0.766 61.589 62.300 0.093 0.000 0.865 147 V CB 2.625 34.518 31.823 0.116 0.000 0.995 147 V HN -0.024 nan 8.190 nan 0.000 0.424 148 K N 2.293 122.613 120.400 -0.133 0.000 1.980 148 K HA 0.101 4.421 4.320 0.000 0.000 0.208 148 K C 0.627 177.161 176.600 -0.111 0.000 1.043 148 K CA 1.460 57.607 56.287 -0.232 0.000 0.938 148 K CB 0.083 32.208 32.500 -0.625 0.000 0.724 148 K HN 0.826 nan 8.250 nan 0.000 0.438 149 S N -1.085 114.576 115.700 -0.065 0.000 2.565 149 S HA 0.704 5.174 4.470 0.000 0.000 0.269 149 S C -1.583 173.202 174.600 0.307 0.000 1.153 149 S CA -1.110 57.209 58.200 0.198 0.000 0.835 149 S CB 2.151 65.526 63.200 0.292 0.000 1.122 149 S HN 0.204 nan 8.310 nan 0.000 0.462 150 A N 0.459 123.536 122.820 0.428 0.000 2.386 150 A HA 0.944 5.264 4.320 0.000 0.000 0.311 150 A C -0.317 177.461 177.584 0.325 0.000 1.068 150 A CA -0.542 51.705 52.037 0.351 0.000 0.743 150 A CB 1.411 20.531 19.000 0.200 0.000 1.258 150 A HN 1.927 nan 8.150 nan 0.000 0.429 151 A N 2.319 125.284 122.820 0.242 0.000 2.258 151 A HA 0.697 5.017 4.320 0.000 0.000 0.316 151 A C -0.646 176.946 177.584 0.012 0.000 1.279 151 A CA -0.267 51.760 52.037 -0.017 0.000 0.876 151 A CB -0.019 18.876 19.000 -0.175 0.000 1.170 151 A HN 0.708 nan 8.150 nan 0.000 0.520 152 I N 3.495 124.065 120.570 0.000 0.000 2.355 152 I HA 0.259 4.429 4.170 0.000 0.000 0.288 152 I C -1.176 174.970 176.117 0.048 0.000 0.999 152 I CA -0.608 60.728 61.300 0.060 0.000 1.163 152 I CB 1.516 39.578 38.000 0.102 0.000 1.316 152 I HN 0.364 nan 8.210 nan 0.000 0.454 153 L N 5.446 126.706 121.223 0.063 0.000 2.298 153 L HA 0.351 4.691 4.340 0.000 0.000 0.284 153 L C 0.639 177.512 176.870 0.005 0.000 1.013 153 L CA -0.215 54.647 54.840 0.037 0.000 0.824 153 L CB 1.179 43.282 42.059 0.074 0.000 1.221 153 L HN 0.613 nan 8.230 nan 0.000 0.418 154 S N 3.116 118.822 115.700 0.010 0.000 3.447 154 S HA -0.118 4.352 4.470 0.000 0.000 0.371 154 S C -2.194 172.454 174.600 0.079 0.000 0.951 154 S CA -0.185 58.010 58.200 -0.007 0.000 1.269 154 S CB -1.648 61.341 63.200 -0.353 0.000 0.919 154 S HN 0.512 nan 8.310 nan 0.000 0.516 155 P HA 0.368 nan 4.420 nan 0.000 0.272 155 P C -0.074 177.377 177.300 0.252 0.000 1.223 155 P CA -0.270 62.944 63.100 0.190 0.000 0.784 155 P CB 0.580 32.379 31.700 0.164 0.000 0.923 156 A N 2.470 125.374 122.820 0.140 0.000 2.454 156 A HA 0.118 4.438 4.320 0.000 0.000 0.260 156 A C 0.985 178.483 177.584 -0.144 0.000 1.106 156 A CA 0.001 52.095 52.037 0.096 0.000 0.780 156 A CB -0.920 18.163 19.000 0.139 0.000 1.044 156 A HN 0.710 nan 8.150 nan 0.000 0.498 157 E N 0.913 120.873 120.200 -0.400 0.000 3.428 157 E HA -0.407 3.943 4.350 0.000 0.000 0.443 157 E C 1.214 177.673 176.600 -0.235 0.000 1.604 157 E CA 2.203 58.354 56.400 -0.415 0.000 1.328 157 E CB -1.263 28.066 29.700 -0.620 0.000 1.408 157 E HN 1.110 nan 8.360 nan 0.000 0.437 158 T N -1.664 112.703 114.554 -0.311 0.000 13.097 158 T HA -0.307 4.043 4.350 0.000 0.000 0.418 158 T C 1.067 175.461 174.700 -0.509 0.000 1.446 158 T CA 2.486 64.391 62.100 -0.325 0.000 2.371 158 T CB -1.429 67.223 68.868 -0.359 0.000 2.810 158 T HN 0.304 nan 8.240 nan 0.000 0.655 159 F N 1.384 121.258 119.950 -0.128 0.000 2.505 159 F HA 0.552 5.079 4.527 0.000 0.000 0.289 159 F C 1.072 176.739 175.800 -0.222 0.000 1.101 159 F CA 0.191 58.096 58.000 -0.158 0.000 1.446 159 F CB 0.382 39.274 39.000 -0.180 0.000 1.123 159 F HN 0.211 nan 8.300 nan 0.000 0.564 160 L N 0.528 121.638 121.223 -0.189 0.000 2.409 160 L HA 0.439 4.779 4.340 0.000 0.000 0.262 160 L C -2.551 174.233 176.870 -0.143 0.000 0.992 160 L CA -2.250 52.491 54.840 -0.165 0.000 0.817 160 L CB 2.565 44.489 42.059 -0.225 0.000 1.350 160 L HN -0.338 nan 8.230 nan 0.000 0.411 161 P HA 0.135 nan 4.420 nan 0.000 0.274 161 P C -0.781 176.609 177.300 0.151 0.000 1.246 161 P CA -0.297 62.797 63.100 -0.010 0.000 0.795 161 P CB 0.432 32.177 31.700 0.075 0.000 1.006 162 F N 0.305 120.380 119.950 0.208 0.000 2.529 162 F HA 0.078 4.605 4.527 -0.000 0.000 0.365 162 F C 1.758 177.749 175.800 0.318 0.000 1.102 162 F CA 0.346 58.457 58.000 0.185 0.000 1.271 162 F CB -0.492 38.480 39.000 -0.046 0.000 1.120 162 F HN 0.353 nan 8.300 nan 0.000 0.579 163 H N 3.782 123.142 119.070 0.483 0.000 2.732 163 H HA 0.026 4.582 4.556 0.000 0.000 0.351 163 H C 1.152 176.780 175.328 0.501 0.000 1.090 163 H CA 0.349 56.658 56.048 0.435 0.000 1.431 163 H CB 0.454 30.431 29.762 0.357 0.000 1.447 163 H HN 0.721 nan 8.280 nan 0.000 0.582 164 H N 2.723 121.802 119.070 0.016 0.000 2.457 164 H HA -0.128 4.428 4.556 0.000 0.000 0.294 164 H C 0.902 176.390 175.328 0.266 0.000 1.064 164 H CA 0.680 56.855 56.048 0.211 0.000 1.330 164 H CB 0.593 30.387 29.762 0.055 0.000 1.395 164 H HN 0.651 nan 8.280 nan 0.000 0.541 165 D N 0.768 121.507 120.400 0.565 0.000 2.133 165 D HA -0.183 4.457 4.640 0.000 0.000 0.195 165 D C 1.900 178.238 176.300 0.064 0.000 0.997 165 D CA 0.723 54.916 54.000 0.322 0.000 0.840 165 D CB -0.619 40.456 40.800 0.458 0.000 0.947 165 D HN 0.291 nan 8.370 nan 0.000 0.452 166 F N 0.676 120.696 119.950 0.117 0.000 2.091 166 F HA -0.322 4.205 4.527 -0.000 0.000 0.299 166 F C 2.005 177.734 175.800 -0.119 0.000 1.103 166 F CA 1.470 59.448 58.000 -0.037 0.000 1.228 166 F CB -0.595 38.253 39.000 -0.254 0.000 0.984 166 F HN -0.041 nan 8.300 nan 0.000 0.477 167 Y N 0.743 120.912 120.300 -0.218 0.000 2.200 167 Y HA -0.112 4.438 4.550 -0.000 0.000 0.290 167 Y C 2.445 178.168 175.900 -0.294 0.000 1.137 167 Y CA 1.665 59.563 58.100 -0.337 0.000 1.163 167 Y CB -0.883 37.479 38.460 -0.164 0.000 0.988 167 Y HN 0.050 nan 8.280 nan 0.000 0.518 168 K N -1.124 119.232 120.400 -0.074 0.000 2.057 168 K HA -0.204 4.116 4.320 0.000 0.000 0.207 168 K C 1.850 178.264 176.600 -0.311 0.000 1.049 168 K CA 1.795 57.965 56.287 -0.196 0.000 0.931 168 K CB -0.464 31.897 32.500 -0.231 0.000 0.714 168 K HN 0.273 nan 8.250 nan 0.000 0.440 169 Y N 0.565 120.647 120.300 -0.363 0.000 2.263 169 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 169 Y C 2.416 178.306 175.900 -0.017 0.000 1.130 169 Y CA 1.112 59.045 58.100 -0.279 0.000 1.179 169 Y CB -0.328 37.730 38.460 -0.671 0.000 0.998 169 Y HN 0.076 nan 8.280 nan 0.000 0.532 170 A N -0.107 122.692 122.820 -0.035 0.000 1.898 170 A HA -0.142 4.178 4.320 0.000 0.000 0.216 170 A C 2.185 179.670 177.584 -0.165 0.000 1.181 170 A CA 1.277 53.185 52.037 -0.215 0.000 0.620 170 A CB -1.064 17.602 19.000 -0.558 0.000 0.819 170 A HN 0.471 nan 8.150 nan 0.000 0.442 171 L N -0.633 120.510 121.223 -0.134 0.000 2.187 171 L HA -0.153 4.187 4.340 0.000 0.000 0.213 171 L C 2.395 179.211 176.870 -0.090 0.000 1.100 171 L CA 0.926 55.703 54.840 -0.105 0.000 0.765 171 L CB -0.354 41.645 42.059 -0.099 0.000 0.904 171 L HN 0.524 nan 8.230 nan 0.000 0.437 172 G N -1.245 107.511 108.800 -0.074 0.000 2.985 172 G HA2 0.022 3.982 3.960 0.000 0.000 0.209 172 G HA3 0.022 3.982 3.960 0.000 0.000 0.209 172 G C 1.484 176.372 174.900 -0.020 0.000 1.165 172 G CA -0.265 44.808 45.100 -0.044 0.000 0.776 172 G HN 0.198 nan 8.290 nan 0.000 0.541 173 L N 1.075 122.261 121.223 -0.061 0.000 2.083 173 L HA -0.021 4.319 4.340 0.000 0.000 0.209 173 L C 2.116 178.928 176.870 -0.096 0.000 1.083 173 L CA 1.429 56.210 54.840 -0.097 0.000 0.752 173 L CB -0.312 41.600 42.059 -0.245 0.000 0.899 173 L HN 0.289 nan 8.230 nan 0.000 0.433 174 T N -1.688 112.810 114.554 -0.094 0.000 3.766 174 T HA 0.674 5.024 4.350 0.000 0.000 0.327 174 T C -0.198 174.472 174.700 -0.050 0.000 1.595 174 T CA -0.190 61.864 62.100 -0.078 0.000 1.204 174 T CB 0.173 68.993 68.868 -0.080 0.000 1.245 174 T HN 0.241 nan 8.240 nan 0.000 0.875 175 A N 1.212 124.011 122.820 -0.035 0.000 2.601 175 A HA 0.722 5.042 4.320 0.000 0.000 0.291 175 A C -0.177 177.404 177.584 -0.005 0.000 1.075 175 A CA -1.072 50.953 52.037 -0.020 0.000 0.671 175 A CB 0.778 19.767 19.000 -0.019 0.000 1.277 175 A HN 0.443 nan 8.150 nan 0.000 0.417 176 S N 1.506 117.205 115.700 -0.000 0.000 2.525 176 S HA 0.310 4.780 4.470 0.000 0.000 0.285 176 S C 0.905 175.519 174.600 0.023 0.000 1.283 176 S CA 0.816 59.022 58.200 0.009 0.000 1.072 176 S CB 0.203 63.408 63.200 0.007 0.000 0.867 176 S HN 1.371 nan 8.310 nan 0.000 0.492 177 N N 1.135 119.856 118.700 0.035 0.000 2.909 177 N HA -0.170 4.570 4.740 0.000 0.000 0.242 177 N C 1.015 176.577 175.510 0.086 0.000 0.975 177 N CA 1.365 54.450 53.050 0.058 0.000 0.921 177 N CB -1.387 37.133 38.487 0.055 0.000 1.112 177 N HN 0.737 nan 8.380 nan 0.000 0.581 178 G N -0.514 108.328 108.800 0.070 0.000 2.408 178 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 178 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 178 G C 1.479 176.485 174.900 0.176 0.000 1.150 178 G CA 1.143 46.301 45.100 0.097 0.000 0.776 178 G HN 0.287 nan 8.290 nan 0.000 0.542 179 V N 0.482 120.481 119.914 0.142 0.000 2.307 179 V HA -0.146 3.974 4.120 0.000 0.000 0.245 179 V C 2.585 178.877 176.094 0.331 0.000 1.045 179 V CA 2.174 64.620 62.300 0.243 0.000 1.024 179 V CB -0.257 31.642 31.823 0.128 0.000 0.651 179 V HN 0.539 nan 8.190 nan 0.000 0.449 180 E N -0.160 120.174 120.200 0.224 0.000 2.077 180 E HA -0.219 4.131 4.350 0.000 0.000 0.193 180 E C 2.212 178.946 176.600 0.223 0.000 0.989 180 E CA 1.860 58.380 56.400 0.201 0.000 0.800 180 E CB -0.068 29.713 29.700 0.135 0.000 0.746 180 E HN 0.627 nan 8.360 nan 0.000 0.452 181 T N 0.567 115.265 114.554 0.240 0.000 2.708 181 T HA -0.158 4.192 4.350 0.000 0.000 0.266 181 T C 1.414 176.317 174.700 0.338 0.000 1.037 181 T CA 1.286 63.549 62.100 0.272 0.000 1.146 181 T CB -0.487 68.542 68.868 0.268 0.000 0.865 181 T HN 0.245 nan 8.240 nan 0.000 0.435 182 F N 1.606 121.714 119.950 0.263 0.000 2.069 182 F HA -0.100 4.427 4.527 0.000 0.000 0.298 182 F C 1.812 177.775 175.800 0.273 0.000 1.113 182 F CA 1.146 59.321 58.000 0.293 0.000 1.214 182 F CB -0.410 38.783 39.000 0.322 0.000 0.978 182 F HN -0.007 nan 8.300 nan 0.000 0.474 183 L N 0.646 122.105 121.223 0.393 0.000 2.083 183 L HA -0.227 4.113 4.340 0.000 0.000 0.209 183 L C 2.132 179.038 176.870 0.060 0.000 1.083 183 L CA 1.406 56.375 54.840 0.216 0.000 0.752 183 L CB -1.223 40.999 42.059 0.272 0.000 0.899 183 L HN 0.145 nan 8.230 nan 0.000 0.433 184 N N -1.574 117.182 118.700 0.093 0.000 2.188 184 N HA -0.167 4.573 4.740 0.000 0.000 0.184 184 N C 0.614 176.111 175.510 -0.021 0.000 1.018 184 N CA 0.428 53.504 53.050 0.043 0.000 0.858 184 N CB -0.226 38.312 38.487 0.084 0.000 0.989 184 N HN 0.362 nan 8.380 nan 0.000 0.426 189 D N -0.119 120.230 120.400 -0.086 0.000 2.983 189 D HA -0.194 4.446 4.640 0.000 0.000 0.225 189 D C -0.014 176.263 176.300 -0.038 0.000 1.174 189 D CA 1.334 55.309 54.000 -0.043 0.000 0.831 189 D CB -0.333 40.446 40.800 -0.035 0.000 1.104 189 D HN 0.394 nan 8.370 nan 0.000 0.421 190 Q N -0.222 119.550 119.800 -0.047 0.000 2.227 190 Q HA 0.447 4.787 4.340 0.000 0.000 0.245 190 Q C 0.166 176.160 176.000 -0.010 0.000 0.926 190 Q CA -0.455 55.328 55.803 -0.034 0.000 0.895 190 Q CB 0.890 29.601 28.738 -0.045 0.000 1.230 190 Q HN 0.137 nan 8.270 nan 0.000 0.450 191 N N 0.508 119.204 118.700 -0.006 0.000 3.091 191 N HA 0.204 4.944 4.740 0.000 0.000 0.255 191 N C -0.146 175.368 175.510 0.007 0.000 1.204 191 N CA 0.018 53.072 53.050 0.006 0.000 0.990 191 N CB 0.296 38.783 38.487 0.000 0.000 1.260 191 N HN 0.231 nan 8.380 nan 0.000 0.502 192 V N 1.071 120.995 119.914 0.016 0.000 3.085 192 V HA 0.180 4.300 4.120 0.000 0.000 0.245 192 V C 0.988 177.110 176.094 0.046 0.000 1.114 192 V CA 0.365 62.674 62.300 0.015 0.000 1.108 192 V CB -0.173 31.648 31.823 -0.004 0.000 0.798 192 V HN 0.475 nan 8.190 nan 0.000 0.471 193 L N 1.025 122.294 121.223 0.076 0.000 2.426 193 L HA 0.250 4.590 4.340 0.000 0.000 0.271 193 L C 0.593 177.573 176.870 0.183 0.000 1.169 193 L CA -0.149 54.780 54.840 0.150 0.000 0.836 193 L CB 0.081 42.260 42.059 0.199 0.000 1.112 193 L HN 0.308 nan 8.230 nan 0.000 0.465 194 H N 5.730 124.903 119.070 0.173 0.000 2.848 194 H HA 0.051 4.607 4.556 0.000 0.000 0.341 194 H C -1.659 173.723 175.328 0.089 0.000 1.060 194 H CA -1.372 54.722 56.048 0.076 0.000 1.444 194 H CB 1.669 31.383 29.762 -0.079 0.000 1.446 194 H HN 0.370 nan 8.280 nan 0.000 0.583 195 P HA -0.178 nan 4.420 nan 0.000 0.219 195 P C 1.701 179.107 177.300 0.176 0.000 1.146 195 P CA 0.817 63.952 63.100 0.058 0.000 0.808 195 P CB 0.425 32.094 31.700 -0.053 0.000 0.779 196 I N -1.420 119.375 120.570 0.376 0.000 2.286 196 I HA -0.171 3.999 4.170 0.000 0.000 0.245 196 I C 2.359 178.534 176.117 0.096 0.000 1.104 196 I CA 1.190 62.594 61.300 0.175 0.000 1.397 196 I CB -1.427 36.601 38.000 0.048 0.000 1.072 196 I HN -0.104 nan 8.210 nan 0.000 0.417 197 F N 1.653 121.601 119.950 -0.002 0.000 2.186 197 F HA -0.157 4.370 4.527 0.000 0.000 0.299 197 F C 2.389 178.183 175.800 -0.009 0.000 1.090 197 F CA 1.278 59.253 58.000 -0.042 0.000 1.307 197 F CB -0.272 38.737 39.000 0.016 0.000 1.019 197 F HN -0.209 nan 8.300 nan 0.000 0.489 198 V N 0.725 120.689 119.914 0.084 0.000 2.343 198 V HA -0.305 3.815 4.120 0.000 0.000 0.247 198 V C 2.295 178.408 176.094 0.032 0.000 1.051 198 V CA 2.164 64.498 62.300 0.057 0.000 1.036 198 V CB -0.704 31.202 31.823 0.138 0.000 0.654 198 V HN 0.274 nan 8.190 nan 0.000 0.451 199 K N -0.164 120.247 120.400 0.018 0.000 2.103 199 K HA -0.260 4.060 4.320 0.000 0.000 0.207 199 K C 2.267 178.854 176.600 -0.023 0.000 1.048 199 K CA 1.685 57.977 56.287 0.007 0.000 0.930 199 K CB -0.208 32.297 32.500 0.009 0.000 0.716 199 K HN 0.518 nan 8.250 nan 0.000 0.444 200 Q N 0.409 120.150 119.800 -0.097 0.000 2.046 200 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 200 Q C 2.048 178.058 176.000 0.017 0.000 0.975 200 Q CA 1.372 57.111 55.803 -0.107 0.000 0.836 200 Q CB -0.138 28.431 28.738 -0.281 0.000 0.896 200 Q HN 0.276 nan 8.270 nan 0.000 0.428 201 F N 1.850 121.610 119.950 -0.316 0.000 2.091 201 F HA -0.247 4.280 4.527 0.000 0.000 0.299 201 F C 2.212 177.986 175.800 -0.044 0.000 1.103 201 F CA 2.089 59.950 58.000 -0.232 0.000 1.228 201 F CB -0.336 38.421 39.000 -0.404 0.000 0.984 201 F HN 0.020 nan 8.300 nan 0.000 0.477 202 K N 0.873 121.175 120.400 -0.163 0.000 2.026 202 K HA -0.087 4.233 4.320 0.000 0.000 0.208 202 K C 2.140 178.685 176.600 -0.092 0.000 1.048 202 K CA 1.689 57.863 56.287 -0.189 0.000 0.929 202 K CB -0.985 31.489 32.500 -0.043 0.000 0.713 202 K HN 0.275 nan 8.250 nan 0.000 0.439 203 A N -0.061 122.777 122.820 0.031 0.000 1.972 203 A HA -0.020 4.300 4.320 0.000 0.000 0.219 203 A C 2.372 180.088 177.584 0.221 0.000 1.169 203 A CA 1.853 53.974 52.037 0.141 0.000 0.635 203 A CB -1.238 17.872 19.000 0.184 0.000 0.810 203 A HN 0.504 nan 8.150 nan 0.000 0.446 204 G N -0.432 108.481 108.800 0.188 0.000 2.404 204 G HA2 0.102 4.062 3.960 0.000 0.000 0.215 204 G HA3 0.102 4.062 3.960 0.000 0.000 0.215 204 G C 0.964 175.793 174.900 -0.120 0.000 1.174 204 G CA 0.893 45.927 45.100 -0.110 0.000 0.780 204 G HN 0.320 nan 8.290 nan 0.000 0.537 208 Q N 1.517 121.302 119.800 -0.025 0.000 2.189 208 Q HA 0.079 4.419 4.340 0.000 0.000 0.223 208 Q C 0.659 176.564 176.000 -0.160 0.000 0.828 208 Q CA 0.469 56.179 55.803 -0.155 0.000 0.967 208 Q CB 1.031 29.728 28.738 -0.068 0.000 1.139 208 Q HN 0.371 nan 8.270 nan 0.000 0.497 209 D N -0.947 119.390 120.400 -0.105 0.000 2.538 209 D HA 0.140 4.780 4.640 0.000 0.000 0.231 209 D C 0.834 177.117 176.300 -0.029 0.000 1.229 209 D CA -0.182 53.804 54.000 -0.024 0.000 0.828 209 D CB 0.165 41.014 40.800 0.083 0.000 1.035 209 D HN 0.093 nan 8.370 nan 0.000 0.495 210 G N 0.530 109.149 108.800 -0.302 0.000 2.873 210 G HA2 0.342 4.302 3.960 0.000 0.000 0.170 210 G HA3 0.342 4.302 3.960 0.000 0.000 0.170 210 G C 0.259 175.052 174.900 -0.178 0.000 1.608 210 G CA -0.109 44.842 45.100 -0.247 0.000 1.084 210 G HN 0.294 nan 8.290 nan 0.000 0.563 211 S N -0.804 114.782 115.700 -0.190 0.000 2.593 211 S HA 0.393 4.863 4.470 0.000 0.000 0.269 211 S C 0.304 174.832 174.600 -0.120 0.000 1.334 211 S CA -0.505 57.633 58.200 -0.104 0.000 1.015 211 S CB 1.036 64.201 63.200 -0.058 0.000 0.912 211 S HN 0.537 nan 8.310 nan 0.000 0.541 212 R N 1.096 121.555 120.500 -0.068 0.000 2.679 212 R HA 0.257 4.597 4.340 0.000 0.000 0.269 212 R C -0.128 176.145 176.300 -0.045 0.000 1.076 212 R CA -0.475 55.591 56.100 -0.057 0.000 1.160 212 R CB 0.175 30.456 30.300 -0.032 0.000 1.054 212 R HN 0.633 nan 8.270 nan 0.000 0.507 213 N N 2.478 121.157 118.700 -0.034 0.000 2.498 213 N HA 0.247 4.987 4.740 0.000 0.000 0.287 213 N C -2.215 173.301 175.510 0.010 0.000 1.097 213 N CA -1.321 51.727 53.050 -0.004 0.000 0.973 213 N CB 0.560 39.049 38.487 0.003 0.000 1.153 213 N HN 0.375 nan 8.380 nan 0.000 0.472 214 P HA 0.083 nan 4.420 nan 0.000 0.269 214 P C -0.334 176.978 177.300 0.020 0.000 1.217 214 P CA -0.184 62.927 63.100 0.018 0.000 0.783 214 P CB 0.564 32.276 31.700 0.020 0.000 0.898 215 N N 1.463 120.167 118.700 0.005 0.000 2.416 215 N HA 0.151 4.891 4.740 0.000 0.000 0.246 215 N C -2.063 173.459 175.510 0.019 0.000 1.260 215 N CA -0.973 52.081 53.050 0.006 0.000 0.897 215 N CB -1.418 37.066 38.487 -0.005 0.000 1.110 215 N HN 0.327 nan 8.380 nan 0.000 0.439 216 P HA 0.113 nan 4.420 nan 0.000 0.267 216 P C -0.475 176.837 177.300 0.019 0.000 1.201 216 P CA 0.294 63.416 63.100 0.038 0.000 0.775 216 P CB 0.411 32.130 31.700 0.030 0.000 0.854 217 N N -0.023 118.691 118.700 0.023 0.000 2.718 217 N HA 0.241 4.981 4.740 0.000 0.000 0.260 217 N C 0.216 175.723 175.510 -0.005 0.000 1.089 217 N CA -0.265 52.781 53.050 -0.007 0.000 1.021 217 N CB 1.014 39.480 38.487 -0.035 0.000 1.618 217 N HN 0.202 nan 8.380 nan 0.000 0.554 218 A N 2.132 124.947 122.820 -0.008 0.000 2.024 218 A HA -0.113 4.207 4.320 0.000 0.000 0.220 218 A C 0.916 178.458 177.584 -0.071 0.000 1.164 218 A CA 1.538 53.573 52.037 -0.003 0.000 0.643 218 A CB -0.102 18.899 19.000 0.001 0.000 0.806 218 A HN 0.685 nan 8.150 nan 0.000 0.451 219 D N -0.658 119.673 120.400 -0.116 0.000 2.328 219 D HA 0.221 4.861 4.640 0.000 0.000 0.221 219 D C 1.004 177.142 176.300 -0.271 0.000 1.072 219 D CA 0.794 54.669 54.000 -0.207 0.000 0.850 219 D CB 0.162 40.864 40.800 -0.164 0.000 0.922 219 D HN 0.422 nan 8.370 nan 0.000 0.516 220 G N -0.500 108.177 108.800 -0.205 0.000 2.857 220 G HA2 0.486 4.446 3.960 0.000 0.000 0.217 220 G HA3 0.486 4.446 3.960 0.000 0.000 0.217 220 G C -0.704 174.093 174.900 -0.172 0.000 1.357 220 G CA -0.453 44.497 45.100 -0.249 0.000 1.033 220 G HN -0.099 nan 8.290 nan 0.000 0.571 221 F N 0.922 120.927 119.950 0.092 0.000 2.523 221 F HA 0.530 5.057 4.527 0.000 0.000 0.329 221 F C -1.459 174.428 175.800 0.145 0.000 1.061 221 F CA -2.421 55.629 58.000 0.084 0.000 0.967 221 F CB 1.036 40.055 39.000 0.032 0.000 1.218 221 F HN 0.167 nan 8.300 nan 0.000 0.480 222 P HA 0.218 nan 4.420 nan 0.000 0.274 222 P C -1.729 175.727 177.300 0.261 0.000 1.237 222 P CA -0.078 63.196 63.100 0.289 0.000 0.793 222 P CB 1.184 33.018 31.700 0.224 0.000 0.977 223 Y N -0.129 120.137 120.300 -0.056 0.000 2.544 223 Y HA 0.415 4.965 4.550 0.000 0.000 0.342 223 Y C -1.601 174.052 175.900 -0.411 0.000 1.062 223 Y CA -1.024 56.955 58.100 -0.203 0.000 1.023 223 Y CB 1.744 40.084 38.460 -0.200 0.000 1.308 223 Y HN 0.137 nan 8.280 nan 0.000 0.457 224 V N 6.553 125.809 119.914 -1.097 0.000 2.384 224 V HA 0.351 4.471 4.120 0.000 0.000 0.287 224 V C -0.611 174.661 176.094 -1.370 0.000 1.020 224 V CA -0.704 61.043 62.300 -0.922 0.000 0.850 224 V CB 0.689 32.223 31.823 -0.482 0.000 0.987 224 V HN 0.596 nan 8.190 nan 0.000 0.436 225 F N 2.946 122.458 119.950 -0.730 0.000 2.471 225 F HA 0.364 4.891 4.527 -0.000 0.000 0.353 225 F C 1.472 177.082 175.800 -0.317 0.000 1.113 225 F CA -0.127 57.608 58.000 -0.442 0.000 1.262 225 F CB 0.814 39.684 39.000 -0.216 0.000 1.146 225 F HN 0.622 nan 8.300 nan 0.000 0.578 226 T N -1.437 113.105 114.554 -0.021 0.000 2.766 226 T HA 0.072 4.422 4.350 0.000 0.000 0.295 226 T C 0.819 175.414 174.700 -0.174 0.000 1.024 226 T CA -0.757 61.287 62.100 -0.093 0.000 1.018 226 T CB 0.724 69.573 68.868 -0.032 0.000 1.002 226 T HN 0.500 nan 8.240 nan 0.000 0.532 227 D N 0.148 120.339 120.400 -0.349 0.000 2.117 227 D HA -0.078 4.562 4.640 0.000 0.000 0.197 227 D C 1.928 178.050 176.300 -0.296 0.000 0.987 227 D CA 1.223 54.811 54.000 -0.686 0.000 0.829 227 D CB -0.298 39.980 40.800 -0.869 0.000 0.961 227 D HN 0.733 nan 8.370 nan 0.000 0.460 228 E N 0.767 120.886 120.200 -0.135 0.000 2.204 228 E HA -0.114 4.236 4.350 0.000 0.000 0.194 228 E C 1.758 178.357 176.600 -0.003 0.000 0.989 228 E CA 0.758 57.137 56.400 -0.036 0.000 0.824 228 E CB 0.029 29.723 29.700 -0.009 0.000 0.756 228 E HN 0.349 nan 8.360 nan 0.000 0.477 229 E N -0.349 119.859 120.200 0.014 0.000 2.072 229 E HA -0.122 4.228 4.350 0.000 0.000 0.191 229 E C 2.079 178.677 176.600 -0.003 0.000 0.985 229 E CA 0.889 57.323 56.400 0.057 0.000 0.801 229 E CB -0.075 29.750 29.700 0.208 0.000 0.750 229 E HN 0.269 nan 8.360 nan 0.000 0.452 230 L N 0.544 121.759 121.223 -0.013 0.000 2.046 230 L HA -0.169 4.171 4.340 0.000 0.000 0.208 230 L C 2.482 179.389 176.870 0.061 0.000 1.077 230 L CA 1.146 55.996 54.840 0.016 0.000 0.747 230 L CB -0.382 41.732 42.059 0.092 0.000 0.896 230 L HN 0.052 nan 8.230 nan 0.000 0.432 231 R N -0.023 120.522 120.500 0.075 0.000 2.241 231 R HA -0.106 4.234 4.340 0.000 0.000 0.224 231 R C 2.406 178.733 176.300 0.045 0.000 1.101 231 R CA 1.392 57.547 56.100 0.091 0.000 0.995 231 R CB -0.310 30.056 30.300 0.109 0.000 0.870 231 R HN 0.478 nan 8.270 nan 0.000 0.463 232 S N 0.354 116.065 115.700 0.019 0.000 2.522 232 S HA 0.100 4.570 4.470 0.000 0.000 0.227 232 S C 0.998 175.593 174.600 -0.009 0.000 0.986 232 S CA 0.078 58.281 58.200 0.004 0.000 0.929 232 S CB 0.108 63.305 63.200 -0.004 0.000 0.769 232 S HN 0.259 nan 8.310 nan 0.000 0.529 233 A N 1.933 124.747 122.820 -0.010 0.000 2.540 233 A HA 0.434 4.754 4.320 0.000 0.000 0.239 233 A C 0.908 178.493 177.584 0.001 0.000 1.061 233 A CA -0.273 51.754 52.037 -0.016 0.000 0.758 233 A CB 0.147 19.144 19.000 -0.005 0.000 0.991 233 A HN 0.387 nan 8.150 nan 0.000 0.502 234 R N 1.330 121.827 120.500 -0.005 0.000 2.642 234 R HA 0.217 4.557 4.340 0.000 0.000 0.435 234 R C -0.479 175.827 176.300 0.009 0.000 1.046 234 R CA 0.344 56.445 56.100 0.002 0.000 1.103 234 R CB -0.099 30.195 30.300 -0.011 0.000 1.425 234 R HN 0.824 nan 8.270 nan 0.000 0.586 235 V N -1.658 118.272 119.914 0.026 0.000 2.876 235 V HA 0.738 4.858 4.120 0.000 0.000 0.312 235 V C -2.847 173.306 176.094 0.099 0.000 1.085 235 V CA -2.794 59.535 62.300 0.048 0.000 0.945 235 V CB 2.790 34.638 31.823 0.042 0.000 1.017 235 V HN -0.111 nan 8.190 nan 0.000 0.428 236 P HA 0.494 nan 4.420 nan 0.000 0.271 236 P C -0.781 176.761 177.300 0.404 0.000 1.226 236 P CA 0.320 63.573 63.100 0.255 0.000 0.765 236 P CB 0.329 32.154 31.700 0.207 0.000 0.835 237 I N 3.147 123.907 120.570 0.316 0.000 2.569 237 I HA 0.402 4.572 4.170 0.000 0.000 0.296 237 I C -0.494 175.492 176.117 -0.218 0.000 1.028 237 I CA -1.083 60.298 61.300 0.136 0.000 1.082 237 I CB 1.998 40.045 38.000 0.077 0.000 1.264 237 I HN 0.129 nan 8.210 nan 0.000 0.429 238 L N 6.771 127.644 121.223 -0.583 0.000 2.319 238 L HA 0.539 4.879 4.340 0.000 0.000 0.281 238 L C -1.369 175.295 176.870 -0.344 0.000 1.005 238 L CA -0.486 53.887 54.840 -0.778 0.000 0.828 238 L CB 1.391 42.621 42.059 -1.382 0.000 1.227 238 L HN 0.470 nan 8.230 nan 0.000 0.415 239 L N 6.333 127.420 121.223 -0.226 0.000 2.265 239 L HA 0.590 4.930 4.340 0.000 0.000 0.289 239 L C -1.299 175.500 176.870 -0.118 0.000 1.033 239 L CA 0.014 54.782 54.840 -0.119 0.000 0.814 239 L CB 0.887 42.873 42.059 -0.122 0.000 1.203 239 L HN 0.580 nan 8.230 nan 0.000 0.423 240 L N 6.296 127.474 121.223 -0.076 0.000 2.329 240 L HA 0.630 4.970 4.340 0.000 0.000 0.279 240 L C -0.709 176.146 176.870 -0.025 0.000 1.014 240 L CA -0.557 54.254 54.840 -0.048 0.000 0.814 240 L CB 1.758 43.802 42.059 -0.025 0.000 1.257 240 L HN 0.545 nan 8.230 nan 0.000 0.424 241 L N 1.115 122.315 121.223 -0.038 0.000 2.327 241 L HA 0.768 5.108 4.340 0.000 0.000 0.258 241 L C 0.123 176.945 176.870 -0.079 0.000 1.024 241 L CA -0.724 54.093 54.840 -0.037 0.000 0.825 241 L CB 2.246 44.283 42.059 -0.037 0.000 1.386 241 L HN 0.622 nan 8.230 nan 0.000 0.417 242 G N -0.653 108.091 108.800 -0.093 0.000 2.356 242 G HA2 0.376 4.336 3.960 0.000 0.000 0.322 242 G HA3 0.376 4.336 3.960 0.000 0.000 0.322 242 G C 0.529 175.313 174.900 -0.192 0.000 1.125 242 G CA -0.249 44.772 45.100 -0.132 0.000 0.885 242 G HN 0.861 nan 8.290 nan 0.000 0.467 243 E N 0.753 120.788 120.200 -0.276 0.000 2.160 243 E HA -0.215 4.135 4.350 0.000 0.000 0.195 243 E C 0.428 176.846 176.600 -0.303 0.000 0.991 243 E CA 1.027 57.229 56.400 -0.331 0.000 0.810 243 E CB -0.105 29.348 29.700 -0.412 0.000 0.742 243 E HN 0.514 nan 8.360 nan 0.000 0.466 244 H N 0.671 119.686 119.070 -0.093 0.000 2.568 244 H HA 0.229 4.785 4.556 0.000 0.000 0.302 244 H C -0.306 174.917 175.328 -0.175 0.000 1.065 244 H CA -0.075 55.902 56.048 -0.118 0.000 1.140 244 H CB -0.328 29.359 29.762 -0.126 0.000 1.474 244 H HN 0.241 nan 8.280 nan 0.000 0.545 245 E N 1.570 121.717 120.200 -0.088 0.000 2.414 245 E HA 0.026 4.376 4.350 0.000 0.000 0.263 245 E C 1.174 177.641 176.600 -0.221 0.000 1.000 245 E CA -0.048 56.258 56.400 -0.157 0.000 0.914 245 E CB 0.936 30.561 29.700 -0.125 0.000 0.948 245 E HN 0.149 nan 8.360 nan 0.000 0.444 246 V N 2.747 122.425 119.914 -0.392 0.000 3.635 246 V HA 0.112 4.232 4.120 0.000 0.000 0.266 246 V C 1.602 177.553 176.094 -0.239 0.000 1.316 246 V CA 0.798 62.833 62.300 -0.442 0.000 1.060 246 V CB -0.774 30.413 31.823 -1.060 0.000 0.820 246 V HN 0.750 nan 8.190 nan 0.000 0.447 247 I N -1.094 119.268 120.570 -0.346 0.000 2.928 247 I HA 0.293 4.463 4.170 0.000 0.000 0.266 247 I C 0.902 177.044 176.117 0.042 0.000 1.234 247 I CA 0.612 61.809 61.300 -0.172 0.000 1.483 247 I CB -0.303 37.421 38.000 -0.460 0.000 1.097 247 I HN 0.515 nan 8.210 nan 0.000 0.455 248 Y N -1.636 118.742 120.300 0.130 0.000 2.852 248 Y HA 0.489 5.039 4.550 0.000 0.000 0.350 248 Y C -1.417 174.531 175.900 0.080 0.000 1.272 248 Y CA -2.554 55.635 58.100 0.149 0.000 1.086 248 Y CB -0.244 38.300 38.460 0.141 0.000 1.408 248 Y HN -0.137 nan 8.280 nan 0.000 0.447 249 D N 3.443 124.070 120.400 0.380 0.000 2.336 249 D HA 0.277 4.917 4.640 0.000 0.000 0.249 249 D C -1.664 174.771 176.300 0.226 0.000 1.213 249 D CA -2.362 51.780 54.000 0.236 0.000 0.870 249 D CB 1.421 42.333 40.800 0.186 0.000 1.076 249 D HN 0.365 nan 8.370 nan 0.000 0.483 250 P HA -0.168 nan 4.420 nan 0.000 0.218 250 P C 1.033 178.231 177.300 -0.169 0.000 1.149 250 P CA 1.178 64.267 63.100 -0.018 0.000 0.817 250 P CB 0.219 31.790 31.700 -0.215 0.000 0.785 251 H N -0.665 118.427 119.070 0.037 0.000 2.395 251 H HA 0.018 4.574 4.556 0.000 0.000 0.299 251 H C 2.296 177.632 175.328 0.014 0.000 1.070 251 H CA 1.287 57.338 56.048 0.006 0.000 1.356 251 H CB -0.688 29.068 29.762 -0.010 0.000 1.401 251 H HN 0.176 nan 8.280 nan 0.000 0.524 252 S N 0.671 116.449 115.700 0.130 0.000 2.368 252 S HA -0.126 4.344 4.470 0.000 0.000 0.225 252 S C 2.423 177.048 174.600 0.042 0.000 1.030 252 S CA 1.027 59.281 58.200 0.090 0.000 0.999 252 S CB -0.223 63.030 63.200 0.088 0.000 0.844 252 S HN 0.486 nan 8.310 nan 0.000 0.459 253 A N 1.374 124.167 122.820 -0.045 0.000 1.877 253 A HA 0.010 4.330 4.320 0.000 0.000 0.216 253 A C 2.240 179.666 177.584 -0.264 0.000 1.186 253 A CA 1.588 53.515 52.037 -0.184 0.000 0.620 253 A CB -0.915 17.914 19.000 -0.286 0.000 0.822 253 A HN 0.614 nan 8.150 nan 0.000 0.443 254 L N -1.307 119.811 121.223 -0.175 0.000 2.046 254 L HA -0.209 4.131 4.340 0.000 0.000 0.208 254 L C 2.610 179.402 176.870 -0.130 0.000 1.077 254 L CA 2.247 56.973 54.840 -0.191 0.000 0.747 254 L CB -0.479 41.516 42.059 -0.106 0.000 0.896 254 L HN 0.663 nan 8.230 nan 0.000 0.432 255 H N 0.155 119.155 119.070 -0.116 0.000 2.321 255 H HA -0.251 4.305 4.556 0.000 0.000 0.300 255 H C 2.380 177.646 175.328 -0.103 0.000 1.087 255 H CA 2.138 58.132 56.048 -0.090 0.000 1.319 255 H CB 0.139 29.876 29.762 -0.041 0.000 1.379 255 H HN 0.346 nan 8.280 nan 0.000 0.501 256 R N 0.348 120.808 120.500 -0.066 0.000 2.075 256 R HA -0.076 4.264 4.340 0.000 0.000 0.232 256 R C 2.527 178.819 176.300 -0.013 0.000 1.126 256 R CA 1.285 57.389 56.100 0.007 0.000 0.963 256 R CB -0.264 30.138 30.300 0.170 0.000 0.858 256 R HN 0.322 nan 8.270 nan 0.000 0.435 257 A N 0.007 122.652 122.820 -0.291 0.000 1.877 257 A HA -0.113 4.208 4.320 0.000 0.000 0.216 257 A C 2.175 179.648 177.584 -0.185 0.000 1.186 257 A CA 1.878 53.685 52.037 -0.384 0.000 0.620 257 A CB -0.557 17.849 19.000 -0.990 0.000 0.822 257 A HN 0.427 nan 8.150 nan 0.000 0.443 258 S N 0.276 115.834 115.700 -0.237 0.000 2.402 258 S HA -0.088 4.382 4.470 0.000 0.000 0.229 258 S C 2.171 176.617 174.600 -0.257 0.000 1.021 258 S CA 1.296 59.375 58.200 -0.201 0.000 0.974 258 S CB -0.233 62.858 63.200 -0.181 0.000 0.800 258 S HN 0.629 nan 8.310 nan 0.000 0.484 259 S N 0.722 116.174 115.700 -0.415 0.000 2.402 259 S HA 0.060 4.530 4.470 0.000 0.000 0.229 259 S C 1.135 175.310 174.600 -0.710 0.000 1.021 259 S CA 1.091 58.891 58.200 -0.666 0.000 0.974 259 S CB -0.190 62.394 63.200 -1.026 0.000 0.800 259 S HN 0.554 nan 8.310 nan 0.000 0.484 260 F N 0.091 119.999 119.950 -0.069 0.000 2.667 260 F HA 0.323 4.850 4.527 0.000 0.000 0.288 260 F C 0.482 176.281 175.800 -0.001 0.000 1.086 260 F CA -0.361 57.628 58.000 -0.018 0.000 1.297 260 F CB -0.022 38.987 39.000 0.015 0.000 1.059 260 F HN -0.176 nan 8.300 nan 0.000 0.624 261 V N 3.834 123.846 119.914 0.164 0.000 2.427 261 V HA 0.190 4.310 4.120 0.000 0.000 0.268 261 V C -2.158 173.969 176.094 0.054 0.000 1.046 261 V CA -1.757 60.610 62.300 0.112 0.000 0.970 261 V CB 0.162 32.055 31.823 0.118 0.000 1.001 261 V HN -0.127 nan 8.190 nan 0.000 0.476 262 P HA 0.157 nan 4.420 nan 0.000 0.267 262 P C 0.200 177.522 177.300 0.036 0.000 1.209 262 P CA 0.258 63.379 63.100 0.034 0.000 0.763 262 P CB 0.246 31.967 31.700 0.034 0.000 0.816 263 D N 0.103 120.519 120.400 0.026 0.000 3.077 263 D HA -0.201 4.439 4.640 0.000 0.000 0.217 263 D C 0.331 176.665 176.300 0.057 0.000 1.162 263 D CA 0.698 54.722 54.000 0.041 0.000 0.943 263 D CB -1.230 39.602 40.800 0.053 0.000 1.122 263 D HN 0.413 nan 8.370 nan 0.000 0.413 264 I N 1.149 121.738 120.570 0.032 0.000 2.648 264 I HA -0.062 4.108 4.170 0.000 0.000 0.284 264 I C 0.518 176.627 176.117 -0.013 0.000 1.153 264 I CA 0.395 61.703 61.300 0.013 0.000 1.426 264 I CB 0.423 38.412 38.000 -0.018 0.000 1.381 264 I HN -0.122 nan 8.210 nan 0.000 0.571 265 E N 7.138 127.317 120.200 -0.035 0.000 2.146 265 E HA 0.586 4.936 4.350 0.000 0.000 0.282 265 E C -0.872 175.643 176.600 -0.141 0.000 0.989 265 E CA -0.621 55.739 56.400 -0.066 0.000 0.799 265 E CB 1.501 31.174 29.700 -0.045 0.000 1.088 265 E HN 0.673 nan 8.360 nan 0.000 0.397 266 A N 3.943 126.697 122.820 -0.110 0.000 2.475 266 A HA 0.655 4.975 4.320 0.000 0.000 0.301 266 A C -1.100 176.431 177.584 -0.088 0.000 1.059 266 A CA -0.770 51.191 52.037 -0.126 0.000 0.710 266 A CB 1.493 20.398 19.000 -0.157 0.000 1.288 266 A HN 0.717 nan 8.150 nan 0.000 0.408 267 E N 0.088 120.238 120.200 -0.082 0.000 2.380 267 E HA 0.508 4.858 4.350 0.000 0.000 0.281 267 E C -1.854 174.709 176.600 -0.062 0.000 0.999 267 E CA -0.899 55.471 56.400 -0.050 0.000 0.800 267 E CB 1.520 31.213 29.700 -0.011 0.000 1.228 267 E HN 0.339 nan 8.360 nan 0.000 0.436 268 V N 3.591 123.461 119.914 -0.074 0.000 2.383 268 V HA 0.305 4.425 4.120 0.000 0.000 0.275 268 V C 0.222 176.254 176.094 -0.104 0.000 1.036 268 V CA -0.421 61.806 62.300 -0.122 0.000 0.889 268 V CB 0.694 32.396 31.823 -0.202 0.000 0.985 268 V HN 0.604 nan 8.190 nan 0.000 0.459 269 I N 4.431 124.934 120.570 -0.111 0.000 2.472 269 I HA 0.399 4.569 4.170 0.000 0.000 0.290 269 I C 0.770 176.770 176.117 -0.195 0.000 1.016 269 I CA -0.260 60.955 61.300 -0.142 0.000 1.348 269 I CB 1.154 39.106 38.000 -0.080 0.000 1.417 269 I HN 0.698 nan 8.210 nan 0.000 0.521 270 K N 3.736 123.998 120.400 -0.230 0.000 2.185 270 K HA 0.226 4.547 4.320 0.000 0.000 0.271 270 K C 0.583 177.076 176.600 -0.177 0.000 1.013 270 K CA -0.435 55.724 56.287 -0.214 0.000 0.943 270 K CB 0.018 32.409 32.500 -0.181 0.000 0.998 270 K HN 0.784 nan 8.250 nan 0.000 0.468 271 N N -1.811 116.806 118.700 -0.137 0.000 2.725 271 N HA -0.156 4.584 4.740 0.000 0.000 0.249 271 N C -0.324 175.199 175.510 0.021 0.000 1.103 271 N CA 1.214 54.272 53.050 0.012 0.000 0.707 271 N CB -1.661 36.820 38.487 -0.010 0.000 1.043 271 N HN 1.339 nan 8.380 nan 0.000 0.553 272 A N -1.766 121.039 122.820 -0.024 0.000 2.594 272 A HA 0.918 5.238 4.320 0.000 0.000 0.291 272 A C 0.552 178.121 177.584 -0.025 0.000 1.105 272 A CA 0.125 52.151 52.037 -0.017 0.000 0.694 272 A CB 1.601 20.569 19.000 -0.054 0.000 1.291 272 A HN 0.275 nan 8.150 nan 0.000 0.410 273 G N -1.065 107.721 108.800 -0.024 0.000 3.340 273 G HA2 0.389 4.349 3.960 0.000 0.000 0.176 273 G HA3 0.389 4.349 3.960 0.000 0.000 0.176 273 G C 0.699 175.558 174.900 -0.069 0.000 1.103 273 G CA 0.743 45.815 45.100 -0.046 0.000 0.779 273 G HN 0.922 nan 8.290 nan 0.000 0.673 274 H N -0.617 118.330 119.070 -0.204 0.000 2.326 274 H HA 0.037 4.593 4.556 0.000 0.000 0.301 274 H C 1.393 176.629 175.328 -0.154 0.000 1.081 274 H CA 1.746 57.666 56.048 -0.213 0.000 1.334 274 H CB -0.114 29.474 29.762 -0.290 0.000 1.385 274 H HN 0.037 nan 8.280 nan 0.000 0.504 275 V N 3.471 123.301 119.914 -0.140 0.000 2.525 275 V HA 0.038 4.158 4.120 0.000 0.000 0.326 275 V C 1.018 177.042 176.094 -0.117 0.000 1.477 275 V CA 0.093 62.292 62.300 -0.168 0.000 1.579 275 V CB -0.451 31.336 31.823 -0.061 0.000 1.489 275 V HN 0.365 nan 8.190 nan 0.000 0.541 276 L N 0.603 121.757 121.223 -0.115 0.000 2.265 276 L HA 0.059 4.399 4.340 0.000 0.000 0.215 276 L C 1.606 178.457 176.870 -0.033 0.000 1.117 276 L CA 1.046 55.851 54.840 -0.059 0.000 0.782 276 L CB -1.499 40.535 42.059 -0.043 0.000 0.914 276 L HN 0.518 nan 8.230 nan 0.000 0.441 280 Q N 0.713 120.495 119.800 -0.031 0.000 2.928 280 Q HA 0.216 4.556 4.340 0.000 0.000 0.353 280 Q C -2.285 173.718 176.000 0.004 0.000 0.870 280 Q CA -1.324 54.480 55.803 0.002 0.000 0.963 280 Q CB 1.328 30.085 28.738 0.033 0.000 1.419 280 Q HN 0.205 nan 8.270 nan 0.000 0.396 281 P HA -0.152 nan 4.420 nan 0.000 0.215 281 P C 1.146 178.389 177.300 -0.095 0.000 1.153 281 P CA 1.431 64.458 63.100 -0.121 0.000 0.853 281 P CB 0.245 31.832 31.700 -0.188 0.000 0.788 282 T N -0.927 113.598 114.554 -0.048 0.000 2.652 282 T HA -0.218 4.132 4.350 0.000 0.000 0.267 282 T C 1.765 176.474 174.700 0.016 0.000 1.039 282 T CA 1.512 63.596 62.100 -0.028 0.000 1.153 282 T CB -1.194 67.672 68.868 -0.004 0.000 0.863 282 T HN 0.067 nan 8.240 nan 0.000 0.428 283 Y N 1.778 122.051 120.300 -0.045 0.000 2.114 283 Y HA -0.143 4.408 4.550 0.000 0.000 0.284 283 Y C 2.377 178.270 175.900 -0.013 0.000 1.143 283 Y CA 0.859 58.942 58.100 -0.028 0.000 1.135 283 Y CB -0.698 37.743 38.460 -0.031 0.000 0.980 283 Y HN -0.039 nan 8.280 nan 0.000 0.499 284 V N 1.206 121.130 119.914 0.018 0.000 2.343 284 V HA -0.338 3.782 4.120 0.000 0.000 0.247 284 V C 2.092 178.200 176.094 0.022 0.000 1.051 284 V CA 2.117 64.406 62.300 -0.017 0.000 1.036 284 V CB -0.811 31.069 31.823 0.095 0.000 0.654 284 V HN 0.467 nan 8.190 nan 0.000 0.451 285 N N -0.077 118.611 118.700 -0.019 0.000 2.104 285 N HA -0.181 4.559 4.740 0.000 0.000 0.190 285 N C 1.941 177.537 175.510 0.144 0.000 1.024 285 N CA 1.422 54.491 53.050 0.032 0.000 0.853 285 N CB -0.325 37.998 38.487 -0.274 0.000 1.008 285 N HN 0.482 nan 8.380 nan 0.000 0.424 286 E N 0.742 120.920 120.200 -0.037 0.000 2.076 286 E HA -0.085 4.265 4.350 0.000 0.000 0.190 286 E C 1.932 178.454 176.600 -0.130 0.000 0.979 286 E CA 0.404 56.769 56.400 -0.059 0.000 0.807 286 E CB 0.132 29.781 29.700 -0.086 0.000 0.761 286 E HN 0.080 nan 8.360 nan 0.000 0.454 287 R N 0.745 121.070 120.500 -0.291 0.000 2.083 287 R HA -0.069 4.271 4.340 0.000 0.000 0.237 287 R C 1.213 177.378 176.300 -0.225 0.000 1.137 287 R CA 0.898 56.795 56.100 -0.338 0.000 0.951 287 R CB -0.748 29.203 30.300 -0.580 0.000 0.851 287 R HN -0.059 nan 8.270 nan 0.000 0.434 291 F N 1.458 121.285 119.950 -0.206 0.000 2.095 291 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 291 F C 1.489 177.257 175.800 -0.053 0.000 1.104 291 F CA 1.840 59.729 58.000 -0.186 0.000 1.232 291 F CB -0.137 38.666 39.000 -0.328 0.000 0.987 291 F HN 0.044 nan 8.300 nan 0.000 0.475 292 F N 0.433 120.264 119.950 -0.199 0.000 2.293 292 F HA 0.062 4.589 4.527 0.000 0.000 0.297 292 F C 2.590 178.265 175.800 -0.207 0.000 1.089 292 F CA 0.986 58.773 58.000 -0.355 0.000 1.377 292 F CB -2.076 36.572 39.000 -0.587 0.000 1.051 292 F HN 0.155 nan 8.300 nan 0.000 0.511 293 N N 0.268 119.004 118.700 0.060 0.000 2.398 293 N HA 0.449 5.189 4.740 0.000 0.000 0.188 293 N C 1.117 176.628 175.510 0.002 0.000 1.122 293 N CA 0.511 53.590 53.050 0.048 0.000 0.866 293 N CB -0.467 38.051 38.487 0.052 0.000 0.970 293 N HN 0.242 nan 8.380 nan 0.000 0.462 294 A N 0.000 122.796 122.820 -0.040 0.000 2.254 294 A HA 0.000 4.320 4.320 0.000 0.000 0.244 294 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 294 A CB 0.000 18.944 19.000 -0.093 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486