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 1vp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVSLDKPF MYFEEIDNEL DYEPESANEV AKKLPYQGQL KLLLGELFFL DATA SEQUENCE SKLQRHGILD GATVVYIGSA PGTHIRYLRD HFYNLGVIIK WMLIDGRHHD DATA SEQUENCE PILNGLRDVT LVTRFVDEEY LRSIKKQLHP SKIILISDVR SXXXXXXPST DATA SEQUENCE ADLLSNYALQ NVMISILNPV ASSLKWRCPF PDQWIKDFYI PHGNKMLQPF DATA SEQUENCE APSYSAEMRL LSIYTGENMR LTRVTKSDAV NYEKKMYYLN KIVRNKVVVN DATA SEQUENCE FDYPNQEYDY FHMYFMLRTV YCNKTFPTTK AKVLFLQQSI FRFLNIP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 D N 3.619 124.017 120.400 -0.003 0.000 2.608 2 D HA 0.366 5.001 4.640 -0.008 0.000 0.224 2 D C -0.175 176.116 176.300 -0.016 0.000 1.123 2 D CA 0.173 54.166 54.000 -0.011 0.000 1.030 2 D CB 0.095 40.887 40.800 -0.014 0.000 1.093 2 D HN 0.429 nan 8.370 nan 0.000 0.497 3 V N 0.338 120.242 119.914 -0.017 0.000 2.863 3 V HA 0.788 4.903 4.120 -0.008 0.000 0.307 3 V C 0.053 176.126 176.094 -0.035 0.000 1.061 3 V CA -0.517 61.768 62.300 -0.024 0.000 1.024 3 V CB 1.886 33.697 31.823 -0.020 0.000 1.049 3 V HN 0.051 nan 8.190 nan 0.000 0.471 4 V N 1.942 121.826 119.914 -0.051 0.000 3.236 4 V HA 0.589 4.704 4.120 -0.008 0.000 0.287 4 V C -0.522 175.516 176.094 -0.094 0.000 1.491 4 V CA -0.105 62.155 62.300 -0.065 0.000 1.037 4 V CB 2.739 34.517 31.823 -0.074 0.000 1.160 4 V HN 1.213 nan 8.190 nan 0.000 0.453 5 S N 3.688 119.333 115.700 -0.090 0.000 2.454 5 S HA 0.858 5.323 4.470 -0.008 0.000 0.306 5 S C -1.039 173.485 174.600 -0.128 0.000 1.100 5 S CA -0.345 57.790 58.200 -0.108 0.000 1.087 5 S CB 1.293 64.457 63.200 -0.061 0.000 1.019 5 S HN 0.521 nan 8.310 nan 0.000 0.480 6 L N 2.516 123.617 121.223 -0.203 0.000 2.370 6 L HA 0.495 4.830 4.340 -0.008 0.000 0.266 6 L C 0.580 177.424 176.870 -0.043 0.000 1.002 6 L CA -0.321 54.423 54.840 -0.160 0.000 0.818 6 L CB 2.072 43.992 42.059 -0.231 0.000 1.325 6 L HN 0.501 nan 8.230 nan 0.000 0.418 7 D N 0.379 120.794 120.400 0.025 0.000 2.107 7 D HA 0.026 4.661 4.640 -0.008 0.000 0.204 7 D C -0.238 176.165 176.300 0.171 0.000 0.978 7 D CA 1.504 55.557 54.000 0.089 0.000 0.852 7 D CB 0.406 41.224 40.800 0.030 0.000 1.008 7 D HN 0.462 nan 8.370 nan 0.000 0.458 8 K N -0.896 119.473 120.400 -0.051 0.000 2.495 8 K HA 0.554 4.869 4.320 -0.008 0.000 0.268 8 K C -2.743 173.492 176.600 -0.608 0.000 1.008 8 K CA -1.847 54.072 56.287 -0.613 0.000 0.882 8 K CB 0.512 32.665 32.500 -0.578 0.000 1.443 8 K HN -0.164 nan 8.250 nan 0.000 0.447 9 P HA 0.404 nan 4.420 nan 0.000 0.286 9 P C -0.918 176.024 177.300 -0.598 0.000 1.292 9 P CA -0.620 62.027 63.100 -0.755 0.000 0.842 9 P CB 0.459 31.478 31.700 -1.136 0.000 1.207 10 F N 0.757 120.534 119.950 -0.288 0.000 2.471 10 F HA 0.152 4.675 4.527 -0.007 0.000 0.365 10 F C 1.917 177.471 175.800 -0.410 0.000 1.095 10 F CA 0.052 57.904 58.000 -0.246 0.000 1.174 10 F CB -0.005 38.908 39.000 -0.146 0.000 1.105 10 F HN 0.042 nan 8.300 nan 0.000 0.535 11 M N 2.454 121.986 119.600 -0.112 0.000 2.466 11 M HA 0.070 4.546 4.480 -0.008 0.000 0.265 11 M C -0.346 175.682 176.300 -0.454 0.000 1.122 11 M CA 0.900 56.029 55.300 -0.285 0.000 1.157 11 M CB -0.277 32.181 32.600 -0.238 0.000 1.352 11 M HN 0.373 nan 8.290 nan 0.000 0.464 12 Y N -1.939 118.433 120.300 0.119 0.000 2.536 12 Y HA 0.222 4.767 4.550 -0.009 0.000 0.347 12 Y C 0.853 176.828 175.900 0.126 0.000 1.000 12 Y CA -1.170 57.021 58.100 0.152 0.000 1.051 12 Y CB 0.813 39.363 38.460 0.151 0.000 1.259 12 Y HN -0.060 nan 8.280 nan 0.000 0.468 13 F N 1.451 121.536 119.950 0.225 0.000 2.120 13 F HA -0.223 4.301 4.527 -0.006 0.000 0.300 13 F C 1.664 177.490 175.800 0.044 0.000 1.095 13 F CA 2.052 60.125 58.000 0.122 0.000 1.249 13 F CB 0.064 39.184 39.000 0.200 0.000 0.995 13 F HN 0.616 nan 8.300 nan 0.000 0.480 14 E N 0.343 120.555 120.200 0.020 0.000 2.333 14 E HA -0.169 4.177 4.350 -0.008 0.000 0.198 14 E C 1.892 178.411 176.600 -0.136 0.000 1.007 14 E CA 1.303 57.651 56.400 -0.086 0.000 0.845 14 E CB -0.338 29.397 29.700 0.058 0.000 0.766 14 E HN 0.609 nan 8.360 nan 0.000 0.507 15 E N -0.110 120.042 120.200 -0.081 0.000 2.299 15 E HA 0.047 4.392 4.350 -0.008 0.000 0.193 15 E C 0.113 176.570 176.600 -0.238 0.000 0.998 15 E CA -0.109 56.285 56.400 -0.010 0.000 0.851 15 E CB 0.148 29.975 29.700 0.212 0.000 0.795 15 E HN 0.260 nan 8.360 nan 0.000 0.492 16 I N 3.701 123.893 120.570 -0.629 0.000 2.769 16 I HA -0.102 4.063 4.170 -0.008 0.000 0.285 16 I C 0.162 175.966 176.117 -0.521 0.000 1.173 16 I CA 0.176 60.895 61.300 -0.969 0.000 1.389 16 I CB 0.090 37.587 38.000 -0.838 0.000 1.404 16 I HN 0.074 nan 8.210 nan 0.000 0.544 17 D N 4.782 124.980 120.400 -0.338 0.000 2.722 17 D HA 0.180 4.815 4.640 -0.008 0.000 0.239 17 D C -0.154 175.986 176.300 -0.268 0.000 1.249 17 D CA -0.283 53.611 54.000 -0.176 0.000 0.830 17 D CB 0.066 40.864 40.800 -0.002 0.000 1.025 17 D HN 0.381 nan 8.370 nan 0.000 0.486 18 N N 0.318 118.749 118.700 -0.448 0.000 3.322 18 N HA 0.166 4.901 4.740 -0.008 0.000 0.233 18 N C -1.807 173.308 175.510 -0.658 0.000 1.399 18 N CA -0.428 52.189 53.050 -0.723 0.000 0.894 18 N CB 1.682 39.371 38.487 -1.331 0.000 1.440 18 N HN 0.251 nan 8.380 nan 0.000 0.503 19 E N 0.769 120.694 120.200 -0.460 0.000 2.429 19 E HA 0.638 4.983 4.350 -0.008 0.000 0.276 19 E C -1.214 175.392 176.600 0.009 0.000 0.953 19 E CA -0.860 55.472 56.400 -0.114 0.000 0.787 19 E CB 2.543 32.221 29.700 -0.036 0.000 1.307 19 E HN 0.356 nan 8.360 nan 0.000 0.458 20 L N 1.227 122.572 121.223 0.203 0.000 2.493 20 L HA 0.288 4.623 4.340 -0.008 0.000 0.265 20 L C -1.305 175.755 176.870 0.317 0.000 0.954 20 L CA -0.995 54.014 54.840 0.282 0.000 0.844 20 L CB 2.308 44.619 42.059 0.419 0.000 1.302 20 L HN 0.640 nan 8.230 nan 0.000 0.405 21 D N 3.013 123.516 120.400 0.173 0.000 2.412 21 D HA -0.032 4.603 4.640 -0.008 0.000 0.257 21 D C -0.315 175.929 176.300 -0.094 0.000 1.217 21 D CA 0.384 54.423 54.000 0.065 0.000 0.897 21 D CB 0.615 41.422 40.800 0.013 0.000 1.132 21 D HN 0.254 nan 8.370 nan 0.000 0.493 22 Y N 2.276 122.370 120.300 -0.344 0.000 2.717 22 Y HA -0.070 4.476 4.550 -0.007 0.000 0.330 22 Y C 0.215 175.661 175.900 -0.757 0.000 1.217 22 Y CA 0.341 57.901 58.100 -0.899 0.000 1.506 22 Y CB 0.433 38.603 38.460 -0.484 0.000 1.268 22 Y HN 0.257 nan 8.280 nan 0.000 0.561 23 E N 9.167 128.342 120.200 -1.708 0.000 2.073 23 E HA 0.145 4.491 4.350 -0.008 0.000 0.269 23 E C -1.839 174.040 176.600 -1.201 0.000 0.917 23 E CA -1.990 53.809 56.400 -1.001 0.000 0.757 23 E CB 1.001 30.369 29.700 -0.554 0.000 1.111 23 E HN 0.558 nan 8.360 nan 0.000 0.410 24 P HA -0.221 nan 4.420 nan 0.000 0.219 24 P C 0.336 177.434 177.300 -0.337 0.000 1.144 24 P CA 1.192 64.016 63.100 -0.459 0.000 0.806 24 P CB 0.408 32.007 31.700 -0.167 0.000 0.771 25 E N 0.180 120.182 120.200 -0.331 0.000 2.418 25 E HA -0.086 4.259 4.350 -0.008 0.000 0.197 25 E C 2.147 178.590 176.600 -0.262 0.000 1.026 25 E CA 1.090 57.356 56.400 -0.224 0.000 0.862 25 E CB -0.836 28.759 29.700 -0.175 0.000 0.799 25 E HN 0.443 nan 8.360 nan 0.000 0.518 26 S N 0.198 115.635 115.700 -0.438 0.000 2.428 26 S HA -0.027 4.439 4.470 -0.008 0.000 0.230 26 S C 2.135 176.526 174.600 -0.348 0.000 1.014 26 S CA 0.601 58.425 58.200 -0.625 0.000 0.957 26 S CB -0.169 62.408 63.200 -1.039 0.000 0.784 26 S HN 0.279 nan 8.310 nan 0.000 0.499 27 A N 1.935 124.657 122.820 -0.162 0.000 2.178 27 A HA 0.032 4.347 4.320 -0.008 0.000 0.218 27 A C 1.848 179.447 177.584 0.024 0.000 1.157 27 A CA 1.363 53.406 52.037 0.009 0.000 0.689 27 A CB -0.644 18.376 19.000 0.033 0.000 0.787 27 A HN 0.541 nan 8.150 nan 0.000 0.465 28 N N -0.132 118.558 118.700 -0.017 0.000 2.325 28 N HA 0.081 4.817 4.740 -0.008 0.000 0.182 28 N C 0.034 175.565 175.510 0.034 0.000 1.088 28 N CA 0.137 53.191 53.050 0.006 0.000 0.879 28 N CB 0.167 38.643 38.487 -0.018 0.000 0.983 28 N HN 0.580 nan 8.380 nan 0.000 0.471 29 E N 0.135 120.367 120.200 0.055 0.000 2.373 29 E HA 0.107 4.452 4.350 -0.008 0.000 0.263 29 E C -0.213 176.479 176.600 0.154 0.000 1.073 29 E CA -0.403 56.069 56.400 0.120 0.000 0.894 29 E CB 1.534 31.358 29.700 0.207 0.000 1.008 29 E HN -0.162 nan 8.360 nan 0.000 0.420 30 V N 2.793 122.780 119.914 0.122 0.000 2.583 30 V HA -0.138 3.978 4.120 -0.008 0.000 0.302 30 V C 1.062 177.222 176.094 0.111 0.000 1.033 30 V CA 1.113 63.471 62.300 0.096 0.000 1.194 30 V CB 0.482 32.349 31.823 0.073 0.000 0.879 30 V HN 0.881 nan 8.190 nan 0.000 0.482 31 A N 5.533 128.410 122.820 0.096 0.000 2.021 31 A HA 0.114 4.429 4.320 -0.008 0.000 0.216 31 A C 0.882 178.502 177.584 0.059 0.000 1.163 31 A CA 0.785 52.876 52.037 0.089 0.000 0.676 31 A CB 0.064 19.121 19.000 0.095 0.000 0.818 31 A HN 0.867 nan 8.150 nan 0.000 0.453 32 K N -0.940 119.493 120.400 0.054 0.000 2.464 32 K HA 0.558 4.873 4.320 -0.008 0.000 0.253 32 K C -0.925 175.707 176.600 0.053 0.000 0.933 32 K CA -0.789 55.529 56.287 0.052 0.000 0.801 32 K CB 1.599 34.121 32.500 0.037 0.000 1.271 32 K HN -0.040 nan 8.250 nan 0.000 0.430 33 K N 1.767 122.214 120.400 0.077 0.000 2.402 33 K HA 0.349 4.665 4.320 -0.008 0.000 0.204 33 K C -0.285 176.368 176.600 0.088 0.000 1.056 33 K CA -0.210 56.129 56.287 0.087 0.000 1.069 33 K CB 0.451 33.023 32.500 0.120 0.000 0.888 33 K HN 0.497 nan 8.250 nan 0.000 0.546 34 L N 2.150 123.408 121.223 0.060 0.000 2.388 34 L HA 0.548 4.884 4.340 -0.008 0.000 0.264 34 L C -2.625 174.201 176.870 -0.072 0.000 0.998 34 L CA -2.637 52.211 54.840 0.014 0.000 0.817 34 L CB 2.844 44.904 42.059 0.001 0.000 1.338 34 L HN -0.072 nan 8.230 nan 0.000 0.414 35 P HA 0.107 nan 4.420 nan 0.000 0.275 35 P C -0.947 176.198 177.300 -0.259 0.000 1.227 35 P CA 0.149 63.042 63.100 -0.344 0.000 0.781 35 P CB 0.368 31.807 31.700 -0.434 0.000 0.906 36 Y N -0.962 119.290 120.300 -0.080 0.000 3.825 36 Y HA -0.254 4.291 4.550 -0.008 0.000 0.221 36 Y C 1.909 177.735 175.900 -0.123 0.000 1.195 36 Y CA 0.942 58.989 58.100 -0.087 0.000 1.699 36 Y CB -3.062 35.336 38.460 -0.102 0.000 1.531 36 Y HN 0.433 nan 8.280 nan 0.000 0.640 37 Q N 0.596 120.389 119.800 -0.012 0.000 2.181 37 Q HA -0.143 4.192 4.340 -0.008 0.000 0.205 37 Q C 2.406 178.400 176.000 -0.010 0.000 0.980 37 Q CA 1.545 57.323 55.803 -0.042 0.000 0.862 37 Q CB -0.335 28.411 28.738 0.013 0.000 0.905 37 Q HN 0.775 nan 8.270 nan 0.000 0.429 38 G N 0.101 108.916 108.800 0.024 0.000 2.402 38 G HA2 -0.250 3.705 3.960 -0.008 0.000 0.216 38 G HA3 -0.250 3.705 3.960 -0.008 0.000 0.216 38 G C 1.328 176.228 174.900 0.000 0.000 1.162 38 G CA 0.360 45.478 45.100 0.030 0.000 0.777 38 G HN 0.256 nan 8.290 nan 0.000 0.539 39 Q N -0.298 119.517 119.800 0.025 0.000 2.119 39 Q HA -0.009 4.326 4.340 -0.008 0.000 0.201 39 Q C 2.572 178.502 176.000 -0.117 0.000 0.972 39 Q CA 0.709 56.515 55.803 0.005 0.000 0.847 39 Q CB -0.575 28.230 28.738 0.112 0.000 0.903 39 Q HN 0.473 nan 8.270 nan 0.000 0.433 40 L N 1.591 122.738 121.223 -0.127 0.000 1.994 40 L HA -0.177 4.159 4.340 -0.008 0.000 0.208 40 L C 2.332 179.116 176.870 -0.144 0.000 1.071 40 L CA 2.008 56.722 54.840 -0.210 0.000 0.745 40 L CB -0.658 41.168 42.059 -0.388 0.000 0.892 40 L HN 0.083 nan 8.230 nan 0.000 0.431 41 K N -0.537 119.819 120.400 -0.074 0.000 2.020 41 K HA -0.220 4.096 4.320 -0.008 0.000 0.212 41 K C 2.141 178.701 176.600 -0.066 0.000 1.050 41 K CA 2.280 58.560 56.287 -0.011 0.000 0.929 41 K CB -0.359 32.154 32.500 0.022 0.000 0.714 41 K HN 0.451 nan 8.250 nan 0.000 0.443 42 L N 0.744 121.873 121.223 -0.156 0.000 2.046 42 L HA -0.199 4.136 4.340 -0.008 0.000 0.208 42 L C 2.580 179.290 176.870 -0.267 0.000 1.077 42 L CA 0.482 55.169 54.840 -0.255 0.000 0.747 42 L CB -0.444 41.313 42.059 -0.502 0.000 0.896 42 L HN 0.260 nan 8.230 nan 0.000 0.432 43 L N -0.102 120.930 121.223 -0.319 0.000 2.017 43 L HA -0.207 4.129 4.340 -0.008 0.000 0.208 43 L C 2.317 179.225 176.870 0.063 0.000 1.073 43 L CA 1.758 56.587 54.840 -0.020 0.000 0.745 43 L CB -0.455 41.586 42.059 -0.030 0.000 0.894 43 L HN 0.098 nan 8.230 nan 0.000 0.432 44 L N -0.949 120.278 121.223 0.006 0.000 2.017 44 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 44 L C 2.546 179.482 176.870 0.110 0.000 1.073 44 L CA 1.343 56.207 54.840 0.041 0.000 0.745 44 L CB -1.503 40.550 42.059 -0.010 0.000 0.894 44 L HN 0.444 nan 8.230 nan 0.000 0.432 45 G N -0.253 108.597 108.800 0.083 0.000 2.418 45 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.217 45 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.217 45 G C 1.424 176.509 174.900 0.309 0.000 1.158 45 G CA 0.676 45.868 45.100 0.152 0.000 0.771 45 G HN 0.432 nan 8.290 nan 0.000 0.545 46 E N -0.136 120.242 120.200 0.296 0.000 2.152 46 E HA 0.067 4.413 4.350 -0.008 0.000 0.192 46 E C 2.487 179.370 176.600 0.471 0.000 0.983 46 E CA 0.129 56.782 56.400 0.422 0.000 0.818 46 E CB -0.105 29.871 29.700 0.460 0.000 0.758 46 E HN 0.353 nan 8.360 nan 0.000 0.467 47 L N 0.049 121.512 121.223 0.399 0.000 2.093 47 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 47 L C 2.260 179.363 176.870 0.389 0.000 1.085 47 L CA 0.738 55.807 54.840 0.381 0.000 0.755 47 L CB -0.191 41.995 42.059 0.212 0.000 0.904 47 L HN 0.149 nan 8.230 nan 0.000 0.435 48 F N 0.038 120.117 119.950 0.215 0.000 2.075 48 F HA -0.319 4.203 4.527 -0.009 0.000 0.297 48 F C 2.323 178.280 175.800 0.261 0.000 1.113 48 F CA 1.645 59.761 58.000 0.194 0.000 1.218 48 F CB -0.513 38.570 39.000 0.139 0.000 0.984 48 F HN 0.031 nan 8.300 nan 0.000 0.472 49 F N 0.602 120.669 119.950 0.195 0.000 2.046 49 F HA -0.221 4.302 4.527 -0.007 0.000 0.297 49 F C 1.938 177.741 175.800 0.006 0.000 1.123 49 F CA 1.611 59.650 58.000 0.064 0.000 1.199 49 F CB -1.029 38.049 39.000 0.130 0.000 0.972 49 F HN -0.047 nan 8.300 nan 0.000 0.474 50 L N 0.265 121.432 121.223 -0.094 0.000 2.127 50 L HA -0.191 4.145 4.340 -0.008 0.000 0.211 50 L C 2.608 179.407 176.870 -0.118 0.000 1.089 50 L CA 1.783 56.440 54.840 -0.305 0.000 0.757 50 L CB -1.741 40.224 42.059 -0.157 0.000 0.899 50 L HN 0.183 nan 8.230 nan 0.000 0.434 51 S N -0.952 114.880 115.700 0.221 0.000 2.402 51 S HA -0.200 4.265 4.470 -0.008 0.000 0.229 51 S C 1.963 176.677 174.600 0.190 0.000 1.021 51 S CA 1.133 59.566 58.200 0.388 0.000 0.974 51 S CB -0.069 63.366 63.200 0.391 0.000 0.800 51 S HN 0.421 nan 8.310 nan 0.000 0.484 52 K N 1.355 121.706 120.400 -0.083 0.000 2.025 52 K HA -0.008 4.307 4.320 -0.008 0.000 0.207 52 K C 1.936 178.361 176.600 -0.292 0.000 1.049 52 K CA 1.052 57.224 56.287 -0.191 0.000 0.933 52 K CB -0.261 32.041 32.500 -0.331 0.000 0.714 52 K HN 0.284 nan 8.250 nan 0.000 0.438 53 L N 0.918 121.894 121.223 -0.411 0.000 2.083 53 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 53 L C 2.894 179.638 176.870 -0.211 0.000 1.083 53 L CA 1.382 55.983 54.840 -0.398 0.000 0.752 53 L CB -0.592 41.151 42.059 -0.527 0.000 0.899 53 L HN 0.457 nan 8.230 nan 0.000 0.433 54 Q N 0.709 120.402 119.800 -0.178 0.000 2.084 54 Q HA -0.255 4.080 4.340 -0.008 0.000 0.202 54 Q C 2.377 178.315 176.000 -0.103 0.000 0.978 54 Q CA 1.573 57.285 55.803 -0.153 0.000 0.844 54 Q CB 0.015 28.676 28.738 -0.127 0.000 0.898 54 Q HN 0.345 nan 8.270 nan 0.000 0.426 55 R N -0.822 119.691 120.500 0.021 0.000 2.152 55 R HA -0.130 4.205 4.340 -0.008 0.000 0.232 55 R C 1.369 177.783 176.300 0.189 0.000 1.117 55 R CA 1.527 57.722 56.100 0.158 0.000 0.981 55 R CB -0.052 30.455 30.300 0.344 0.000 0.870 55 R HN 0.492 nan 8.270 nan 0.000 0.451 56 H N -1.761 117.278 119.070 -0.051 0.000 2.539 56 H HA 0.142 4.693 4.556 -0.008 0.000 0.269 56 H C 0.724 176.013 175.328 -0.065 0.000 0.980 56 H CA 0.129 56.146 56.048 -0.051 0.000 1.152 56 H CB 0.828 30.556 29.762 -0.056 0.000 1.407 56 H HN 0.536 nan 8.280 nan 0.000 0.564 57 G N 2.299 111.116 108.800 0.029 0.000 2.160 57 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.251 57 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.251 57 G C 0.874 175.746 174.900 -0.045 0.000 1.008 57 G CA 0.686 45.769 45.100 -0.029 0.000 0.724 57 G HN 0.642 nan 8.290 nan 0.000 0.514 58 I N -3.091 117.442 120.570 -0.062 0.000 4.082 58 I HA 0.513 4.678 4.170 -0.008 0.000 0.337 58 I C 1.845 177.873 176.117 -0.149 0.000 1.352 58 I CA -0.228 61.020 61.300 -0.087 0.000 1.097 58 I CB -0.051 37.913 38.000 -0.061 0.000 1.048 58 I HN 0.113 nan 8.210 nan 0.000 0.393 59 L N 1.326 122.435 121.223 -0.190 0.000 2.084 59 L HA 0.263 4.598 4.340 -0.008 0.000 0.202 59 L C 0.951 177.692 176.870 -0.216 0.000 1.074 59 L CA 1.474 56.157 54.840 -0.262 0.000 0.757 59 L CB -0.413 41.439 42.059 -0.346 0.000 0.918 59 L HN 0.194 nan 8.230 nan 0.000 0.444 60 D N -0.088 120.215 120.400 -0.162 0.000 2.487 60 D HA 0.231 4.866 4.640 -0.008 0.000 0.243 60 D C 1.096 177.330 176.300 -0.110 0.000 1.154 60 D CA 1.344 55.271 54.000 -0.122 0.000 0.876 60 D CB 0.636 41.380 40.800 -0.093 0.000 1.161 60 D HN 0.597 nan 8.370 nan 0.000 0.478 61 G N 2.295 111.032 108.800 -0.104 0.000 2.195 61 G HA2 -0.181 3.775 3.960 -0.008 0.000 0.246 61 G HA3 -0.181 3.775 3.960 -0.008 0.000 0.246 61 G C 0.421 175.259 174.900 -0.104 0.000 0.984 61 G CA 0.432 45.478 45.100 -0.090 0.000 0.633 61 G HN 0.867 nan 8.290 nan 0.000 0.525 62 A N -0.335 122.401 122.820 -0.140 0.000 2.271 62 A HA 0.807 5.122 4.320 -0.008 0.000 0.288 62 A C 0.390 177.867 177.584 -0.178 0.000 1.094 62 A CA 0.763 52.710 52.037 -0.149 0.000 0.828 62 A CB 0.797 19.692 19.000 -0.175 0.000 1.091 62 A HN 0.700 nan 8.150 nan 0.000 0.493 63 T N 1.032 115.495 114.554 -0.151 0.000 2.770 63 T HA 0.458 4.803 4.350 -0.008 0.000 0.283 63 T C -0.538 174.057 174.700 -0.175 0.000 0.988 63 T CA -0.222 61.787 62.100 -0.152 0.000 0.957 63 T CB 0.981 69.803 68.868 -0.076 0.000 0.930 63 T HN 0.385 nan 8.240 nan 0.000 0.443 64 V N 4.743 124.485 119.914 -0.287 0.000 2.385 64 V HA 0.255 4.370 4.120 -0.008 0.000 0.269 64 V C 0.128 176.219 176.094 -0.005 0.000 1.043 64 V CA -0.586 61.575 62.300 -0.232 0.000 0.906 64 V CB 1.238 32.722 31.823 -0.565 0.000 0.995 64 V HN 0.682 nan 8.190 nan 0.000 0.467 65 V N 6.547 126.501 119.914 0.067 0.000 2.318 65 V HA 0.270 4.385 4.120 -0.008 0.000 0.271 65 V C -0.598 175.640 176.094 0.241 0.000 1.030 65 V CA -0.605 61.785 62.300 0.149 0.000 0.844 65 V CB 0.704 32.589 31.823 0.104 0.000 1.015 65 V HN 0.718 nan 8.190 nan 0.000 0.460 66 Y N 6.319 126.730 120.300 0.185 0.000 2.342 66 Y HA 0.620 5.164 4.550 -0.009 0.000 0.338 66 Y C -0.123 175.896 175.900 0.197 0.000 0.965 66 Y CA -1.490 56.740 58.100 0.218 0.000 1.159 66 Y CB 1.099 39.733 38.460 0.290 0.000 1.157 66 Y HN 0.517 nan 8.280 nan 0.000 0.486 67 I N 4.836 125.695 120.570 0.481 0.000 2.378 67 I HA 0.438 4.603 4.170 -0.008 0.000 0.291 67 I C 0.711 177.069 176.117 0.402 0.000 0.992 67 I CA -0.620 60.895 61.300 0.359 0.000 1.154 67 I CB 1.671 39.819 38.000 0.245 0.000 1.315 67 I HN 0.863 nan 8.210 nan 0.000 0.448 68 G N 3.805 112.800 108.800 0.325 0.000 2.204 68 G HA2 -0.257 3.699 3.960 -0.008 0.000 0.244 68 G HA3 -0.257 3.699 3.960 -0.008 0.000 0.244 68 G C 0.630 175.721 174.900 0.318 0.000 1.062 68 G CA 0.358 45.631 45.100 0.289 0.000 0.798 68 G HN 0.764 nan 8.290 nan 0.000 0.496 69 S N -1.623 114.187 115.700 0.182 0.000 2.527 69 S HA 0.605 5.070 4.470 -0.008 0.000 0.222 69 S C 1.374 175.913 174.600 -0.102 0.000 0.985 69 S CA 1.141 59.221 58.200 -0.200 0.000 0.921 69 S CB 0.551 63.562 63.200 -0.316 0.000 0.772 69 S HN 1.915 nan 8.310 nan 0.000 0.529 70 A N 3.121 125.859 122.820 -0.136 0.000 2.327 70 A HA 0.610 4.925 4.320 -0.008 0.000 0.283 70 A C -0.587 176.959 177.584 -0.063 0.000 1.127 70 A CA -1.682 50.210 52.037 -0.243 0.000 0.810 70 A CB 0.425 19.105 19.000 -0.533 0.000 1.066 70 A HN 0.271 nan 8.150 nan 0.000 0.492 71 P HA -0.056 nan 4.420 nan 0.000 0.217 71 P C 1.030 178.335 177.300 0.008 0.000 1.150 71 P CA 1.579 64.663 63.100 -0.026 0.000 0.832 71 P CB 0.022 31.733 31.700 0.018 0.000 0.787 72 G N -0.810 107.992 108.800 0.003 0.000 2.143 72 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.248 72 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.248 72 G C 0.972 175.786 174.900 -0.144 0.000 0.991 72 G CA 0.755 45.786 45.100 -0.115 0.000 0.689 72 G HN 0.299 nan 8.290 nan 0.000 0.522 73 T N 0.756 115.308 114.554 -0.002 0.000 2.620 73 T HA -0.277 4.069 4.350 -0.008 0.000 0.267 73 T C 2.119 176.901 174.700 0.138 0.000 1.044 73 T CA 2.157 64.291 62.100 0.057 0.000 1.161 73 T CB -0.489 68.413 68.868 0.057 0.000 0.862 73 T HN 0.927 nan 8.240 nan 0.000 0.438 74 H N 1.213 120.374 119.070 0.151 0.000 2.456 74 H HA 0.026 4.577 4.556 -0.009 0.000 0.296 74 H C 2.125 177.472 175.328 0.033 0.000 1.079 74 H CA 1.163 57.291 56.048 0.132 0.000 1.322 74 H CB -0.779 29.031 29.762 0.080 0.000 1.388 74 H HN 0.406 nan 8.280 nan 0.000 0.538 75 I N 0.868 120.971 120.570 -0.778 0.000 2.454 75 I HA -0.218 3.947 4.170 -0.008 0.000 0.254 75 I C 2.861 178.723 176.117 -0.426 0.000 1.156 75 I CA 1.123 62.074 61.300 -0.582 0.000 1.433 75 I CB -0.315 37.329 38.000 -0.592 0.000 1.082 75 I HN 0.144 nan 8.210 nan 0.000 0.432 76 R N 0.872 121.213 120.500 -0.266 0.000 2.081 76 R HA -0.241 4.094 4.340 -0.008 0.000 0.235 76 R C 2.287 178.393 176.300 -0.324 0.000 1.131 76 R CA 1.753 57.732 56.100 -0.203 0.000 0.960 76 R CB -1.002 29.361 30.300 0.106 0.000 0.856 76 R HN 0.392 nan 8.270 nan 0.000 0.436 77 Y N 0.176 120.068 120.300 -0.680 0.000 2.145 77 Y HA -0.147 4.398 4.550 -0.008 0.000 0.286 77 Y C 1.871 177.583 175.900 -0.314 0.000 1.145 77 Y CA 1.922 59.534 58.100 -0.813 0.000 1.148 77 Y CB -0.223 37.588 38.460 -1.081 0.000 0.981 77 Y HN 0.043 nan 8.280 nan 0.000 0.507 78 L N 0.072 121.288 121.223 -0.012 0.000 1.989 78 L HA -0.296 4.039 4.340 -0.008 0.000 0.211 78 L C 2.845 179.808 176.870 0.155 0.000 1.071 78 L CA 1.844 56.787 54.840 0.172 0.000 0.749 78 L CB -0.635 41.580 42.059 0.260 0.000 0.890 78 L HN 0.239 nan 8.230 nan 0.000 0.431 79 R N 0.524 120.878 120.500 -0.245 0.000 2.083 79 R HA -0.209 4.126 4.340 -0.008 0.000 0.237 79 R C 1.732 178.047 176.300 0.025 0.000 1.137 79 R CA 2.289 58.247 56.100 -0.236 0.000 0.951 79 R CB -0.694 29.145 30.300 -0.769 0.000 0.851 79 R HN 0.377 nan 8.270 nan 0.000 0.434 80 D N -0.549 119.762 120.400 -0.148 0.000 2.123 80 D HA -0.177 4.458 4.640 -0.008 0.000 0.196 80 D C 1.867 178.126 176.300 -0.069 0.000 0.992 80 D CA 1.668 55.592 54.000 -0.126 0.000 0.833 80 D CB -0.605 40.045 40.800 -0.249 0.000 0.954 80 D HN 0.521 nan 8.370 nan 0.000 0.455 81 H N -0.488 118.405 119.070 -0.295 0.000 2.290 81 H HA -0.143 4.408 4.556 -0.008 0.000 0.298 81 H C 1.841 177.020 175.328 -0.249 0.000 1.087 81 H CA 1.733 57.572 56.048 -0.347 0.000 1.291 81 H CB -0.397 29.061 29.762 -0.507 0.000 1.369 81 H HN 0.052 nan 8.280 nan 0.000 0.492 82 F N -1.091 118.923 119.950 0.107 0.000 2.259 82 F HA -0.053 4.470 4.527 -0.007 0.000 0.298 82 F C 2.278 178.125 175.800 0.078 0.000 1.088 82 F CA 1.021 59.069 58.000 0.079 0.000 1.358 82 F CB -0.868 38.280 39.000 0.247 0.000 1.040 82 F HN 0.224 nan 8.300 nan 0.000 0.505 83 Y N 1.275 121.678 120.300 0.172 0.000 2.145 83 Y HA -0.251 4.294 4.550 -0.008 0.000 0.286 83 Y C 1.953 177.860 175.900 0.013 0.000 1.145 83 Y CA 2.054 60.216 58.100 0.104 0.000 1.148 83 Y CB -0.883 37.631 38.460 0.089 0.000 0.981 83 Y HN 0.060 nan 8.280 nan 0.000 0.507 84 N N -0.195 118.583 118.700 0.130 0.000 2.381 84 N HA -0.102 4.634 4.740 -0.008 0.000 0.182 84 N C 1.414 176.870 175.510 -0.089 0.000 1.025 84 N CA 0.771 53.829 53.050 0.014 0.000 0.888 84 N CB -0.119 38.378 38.487 0.016 0.000 0.965 84 N HN 0.352 nan 8.380 nan 0.000 0.438 85 L N -0.456 120.688 121.223 -0.133 0.000 2.554 85 L HA 0.112 4.447 4.340 -0.008 0.000 0.226 85 L C 1.292 178.109 176.870 -0.087 0.000 1.137 85 L CA 0.220 54.981 54.840 -0.131 0.000 0.863 85 L CB -0.085 41.863 42.059 -0.184 0.000 0.985 85 L HN 0.301 nan 8.230 nan 0.000 0.451 86 G N -0.171 108.565 108.800 -0.107 0.000 2.175 86 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.244 86 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.244 86 G C 0.246 175.097 174.900 -0.082 0.000 0.982 86 G CA 0.036 45.063 45.100 -0.121 0.000 0.641 86 G HN 0.090 nan 8.290 nan 0.000 0.527 87 V N 2.697 122.600 119.914 -0.018 0.000 2.555 87 V HA 0.377 4.493 4.120 -0.008 0.000 0.286 87 V C 0.965 177.060 176.094 0.001 0.000 1.044 87 V CA -0.538 61.767 62.300 0.009 0.000 1.026 87 V CB 1.383 33.267 31.823 0.101 0.000 0.981 87 V HN 0.243 nan 8.190 nan 0.000 0.480 88 I N 6.589 127.139 120.570 -0.033 0.000 2.291 88 I HA 0.456 4.621 4.170 -0.008 0.000 0.292 88 I C -0.049 176.043 176.117 -0.041 0.000 1.064 88 I CA 0.202 61.487 61.300 -0.025 0.000 1.269 88 I CB 0.246 38.221 38.000 -0.043 0.000 1.418 88 I HN 0.466 nan 8.210 nan 0.000 0.485 89 I N 6.233 126.799 120.570 -0.006 0.000 2.686 89 I HA 0.375 4.541 4.170 -0.008 0.000 0.295 89 I C -0.209 175.859 176.117 -0.081 0.000 1.114 89 I CA -0.838 60.381 61.300 -0.136 0.000 1.038 89 I CB 2.671 40.493 38.000 -0.296 0.000 1.238 89 I HN 0.353 nan 8.210 nan 0.000 0.420 90 K N 3.996 124.297 120.400 -0.166 0.000 2.221 90 K HA 0.472 4.788 4.320 -0.008 0.000 0.258 90 K C -1.814 174.705 176.600 -0.134 0.000 0.944 90 K CA -0.605 55.662 56.287 -0.033 0.000 0.823 90 K CB 1.886 34.379 32.500 -0.011 0.000 1.113 90 K HN 0.353 nan 8.250 nan 0.000 0.431 91 W N 3.169 124.489 121.300 0.034 0.000 2.520 91 W HA 0.452 5.107 4.660 -0.009 0.000 0.323 91 W C -0.139 176.392 176.519 0.020 0.000 1.062 91 W CA -0.632 56.736 57.345 0.039 0.000 1.215 91 W CB 1.304 30.782 29.460 0.029 0.000 1.340 91 W HN 0.261 nan 8.180 nan 0.000 0.516 92 M N 5.191 124.937 119.600 0.244 0.000 2.022 92 M HA 0.430 4.905 4.480 -0.008 0.000 0.298 92 M C -1.807 174.604 176.300 0.185 0.000 0.909 92 M CA -0.393 55.003 55.300 0.160 0.000 0.914 92 M CB 0.482 33.153 32.600 0.118 0.000 1.486 92 M HN 0.329 nan 8.290 nan 0.000 0.415 93 L N 6.526 127.803 121.223 0.090 0.000 2.265 93 L HA 0.581 4.916 4.340 -0.008 0.000 0.289 93 L C -0.871 176.058 176.870 0.097 0.000 1.033 93 L CA -0.524 54.347 54.840 0.052 0.000 0.814 93 L CB 0.962 42.872 42.059 -0.248 0.000 1.203 93 L HN 0.663 nan 8.230 nan 0.000 0.423 94 I N 3.138 123.833 120.570 0.208 0.000 2.418 94 I HA 0.501 4.666 4.170 -0.008 0.000 0.287 94 I C -0.761 175.442 176.117 0.143 0.000 1.008 94 I CA -0.214 61.192 61.300 0.177 0.000 1.104 94 I CB 1.944 40.061 38.000 0.195 0.000 1.264 94 I HN 0.573 nan 8.210 nan 0.000 0.438 95 D N 3.329 123.735 120.400 0.010 0.000 2.663 95 D HA 0.220 4.855 4.640 -0.008 0.000 0.233 95 D C 0.511 176.551 176.300 -0.434 0.000 1.240 95 D CA -0.425 53.494 54.000 -0.135 0.000 0.774 95 D CB 2.531 43.233 40.800 -0.162 0.000 1.443 95 D HN 0.590 nan 8.370 nan 0.000 0.441 96 G N 1.482 109.707 108.800 -0.958 0.000 2.572 96 G HA2 -0.031 3.925 3.960 -0.008 0.000 0.216 96 G HA3 -0.031 3.925 3.960 -0.008 0.000 0.216 96 G C 0.829 175.347 174.900 -0.637 0.000 1.133 96 G CA 0.311 44.517 45.100 -1.489 0.000 0.791 96 G HN 0.288 nan 8.290 nan 0.000 0.538 97 R N -0.433 119.850 120.500 -0.362 0.000 2.546 97 R HA 0.414 4.749 4.340 -0.008 0.000 0.266 97 R C -0.325 175.902 176.300 -0.123 0.000 1.086 97 R CA -0.584 55.456 56.100 -0.098 0.000 1.160 97 R CB 0.589 30.854 30.300 -0.058 0.000 1.138 97 R HN 0.337 nan 8.270 nan 0.000 0.567 98 H N 0.470 119.409 119.070 -0.218 0.000 2.481 98 H HA 0.138 4.689 4.556 -0.009 0.000 0.339 98 H C -0.330 174.851 175.328 -0.245 0.000 1.131 98 H CA -0.539 55.392 56.048 -0.195 0.000 1.301 98 H CB 1.107 30.822 29.762 -0.080 0.000 1.476 98 H HN 0.476 nan 8.280 nan 0.000 0.529 99 H N 0.016 119.081 119.070 -0.007 0.000 2.505 99 H HA -0.019 4.532 4.556 -0.008 0.000 0.355 99 H C 0.165 175.485 175.328 -0.013 0.000 1.179 99 H CA -0.407 55.618 56.048 -0.037 0.000 1.343 99 H CB 0.584 30.293 29.762 -0.089 0.000 1.501 99 H HN 0.553 nan 8.280 nan 0.000 0.569 100 D N 1.867 122.325 120.400 0.096 0.000 2.487 100 D HA -0.039 4.596 4.640 -0.008 0.000 0.243 100 D C -1.623 174.697 176.300 0.033 0.000 1.154 100 D CA -1.339 52.686 54.000 0.042 0.000 0.876 100 D CB 0.921 41.732 40.800 0.018 0.000 1.161 100 D HN 0.344 nan 8.370 nan 0.000 0.478 101 P HA -0.099 nan 4.420 nan 0.000 0.226 101 P C 1.345 178.637 177.300 -0.013 0.000 1.146 101 P CA 0.776 63.881 63.100 0.007 0.000 0.773 101 P CB -0.157 31.546 31.700 0.005 0.000 0.772 102 I N -4.916 115.643 120.570 -0.019 0.000 2.916 102 I HA -0.112 4.054 4.170 -0.008 0.000 0.267 102 I C 1.457 177.548 176.117 -0.043 0.000 1.263 102 I CA 1.272 62.557 61.300 -0.024 0.000 1.471 102 I CB -0.734 37.260 38.000 -0.009 0.000 1.089 102 I HN -0.090 nan 8.210 nan 0.000 0.468 103 L N 0.946 122.135 121.223 -0.058 0.000 2.446 103 L HA 0.158 4.493 4.340 -0.008 0.000 0.219 103 L C 0.787 177.596 176.870 -0.101 0.000 1.116 103 L CA 0.171 54.945 54.840 -0.110 0.000 0.844 103 L CB -0.582 41.391 42.059 -0.144 0.000 0.970 103 L HN 0.332 nan 8.230 nan 0.000 0.457 104 N N -0.106 118.556 118.700 -0.064 0.000 2.371 104 N HA 0.202 4.937 4.740 -0.008 0.000 0.243 104 N C 1.016 176.494 175.510 -0.053 0.000 1.287 104 N CA 0.483 53.502 53.050 -0.051 0.000 0.911 104 N CB 0.325 38.795 38.487 -0.027 0.000 1.142 104 N HN 0.134 nan 8.380 nan 0.000 0.451 105 G N 0.101 108.877 108.800 -0.041 0.000 2.179 105 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.257 105 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.257 105 G C -0.324 174.548 174.900 -0.047 0.000 1.010 105 G CA 0.050 45.128 45.100 -0.036 0.000 0.736 105 G HN 0.354 nan 8.290 nan 0.000 0.513 106 L N -0.581 120.608 121.223 -0.056 0.000 2.298 106 L HA 0.465 4.801 4.340 -0.008 0.000 0.284 106 L C 1.782 178.641 176.870 -0.018 0.000 1.013 106 L CA -1.149 53.651 54.840 -0.066 0.000 0.824 106 L CB 1.316 43.305 42.059 -0.115 0.000 1.221 106 L HN 0.042 nan 8.230 nan 0.000 0.418 107 R N 1.203 121.708 120.500 0.009 0.000 2.152 107 R HA -0.136 4.200 4.340 -0.008 0.000 0.232 107 R C 1.111 177.451 176.300 0.067 0.000 1.117 107 R CA 1.533 57.656 56.100 0.037 0.000 0.981 107 R CB -0.043 30.287 30.300 0.050 0.000 0.870 107 R HN 0.758 nan 8.270 nan 0.000 0.451 108 D N 0.267 120.726 120.400 0.098 0.000 2.355 108 D HA -0.052 4.583 4.640 -0.008 0.000 0.218 108 D C 0.598 177.021 176.300 0.205 0.000 1.004 108 D CA 0.235 54.337 54.000 0.170 0.000 0.880 108 D CB 0.185 41.146 40.800 0.269 0.000 0.911 108 D HN 0.075 nan 8.370 nan 0.000 0.528 109 V N 0.247 120.228 119.914 0.113 0.000 2.444 109 V HA 0.460 4.575 4.120 -0.008 0.000 0.294 109 V C -1.008 175.102 176.094 0.026 0.000 1.022 109 V CA -0.368 61.992 62.300 0.100 0.000 0.850 109 V CB 1.790 33.612 31.823 -0.002 0.000 0.992 109 V HN -0.048 nan 8.190 nan 0.000 0.426 110 T N 8.612 123.192 114.554 0.044 0.000 2.749 110 T HA 0.567 4.913 4.350 -0.008 0.000 0.287 110 T C -0.227 174.442 174.700 -0.051 0.000 0.970 110 T CA -0.221 61.883 62.100 0.006 0.000 0.980 110 T CB 0.846 69.736 68.868 0.038 0.000 0.924 110 T HN 0.658 nan 8.240 nan 0.000 0.456 111 L N 3.698 124.859 121.223 -0.104 0.000 2.275 111 L HA 0.640 4.975 4.340 -0.008 0.000 0.288 111 L C -0.429 176.403 176.870 -0.065 0.000 1.046 111 L CA -0.997 53.729 54.840 -0.189 0.000 0.805 111 L CB 1.149 43.069 42.059 -0.232 0.000 1.193 111 L HN 0.305 nan 8.230 nan 0.000 0.426 112 V N 1.834 121.743 119.914 -0.009 0.000 2.540 112 V HA 0.313 4.429 4.120 -0.008 0.000 0.302 112 V C 0.129 176.198 176.094 -0.042 0.000 1.035 112 V CA -0.462 61.838 62.300 0.001 0.000 0.873 112 V CB 1.974 33.835 31.823 0.064 0.000 0.992 112 V HN 0.732 nan 8.190 nan 0.000 0.428 113 T N 6.093 120.564 114.554 -0.138 0.000 3.145 113 T HA 0.526 4.871 4.350 -0.008 0.000 0.348 113 T C -0.169 174.372 174.700 -0.265 0.000 1.299 113 T CA -0.424 61.527 62.100 -0.248 0.000 1.037 113 T CB -0.366 68.302 68.868 -0.333 0.000 1.122 113 T HN 0.420 nan 8.240 nan 0.000 0.600 114 R N 1.582 121.883 120.500 -0.331 0.000 2.561 114 R HA 0.333 4.668 4.340 -0.008 0.000 0.266 114 R C -1.690 174.392 176.300 -0.362 0.000 1.091 114 R CA -0.792 55.079 56.100 -0.381 0.000 0.927 114 R CB 1.371 31.347 30.300 -0.539 0.000 1.240 114 R HN 0.354 nan 8.270 nan 0.000 0.449 115 F N 2.181 122.041 119.950 -0.150 0.000 2.411 115 F HA 0.234 4.758 4.527 -0.005 0.000 0.350 115 F C 1.064 176.793 175.800 -0.118 0.000 1.114 115 F CA -0.693 57.256 58.000 -0.085 0.000 1.135 115 F CB 1.172 40.141 39.000 -0.051 0.000 1.120 115 F HN 0.149 nan 8.300 nan 0.000 0.495 116 V N 1.189 121.194 119.914 0.151 0.000 2.649 116 V HA 0.595 4.710 4.120 -0.008 0.000 0.292 116 V C -0.566 175.627 176.094 0.165 0.000 1.055 116 V CA -0.589 61.808 62.300 0.161 0.000 1.023 116 V CB 1.088 33.074 31.823 0.270 0.000 0.992 116 V HN 0.728 nan 8.190 nan 0.000 0.480 117 D N 1.426 121.937 120.400 0.185 0.000 2.533 117 D HA 0.283 4.918 4.640 -0.008 0.000 0.247 117 D C 0.736 177.122 176.300 0.143 0.000 1.056 117 D CA -0.394 53.683 54.000 0.130 0.000 1.054 117 D CB 1.406 42.264 40.800 0.097 0.000 1.400 117 D HN 0.608 nan 8.370 nan 0.000 0.533 118 E N -0.315 119.938 120.200 0.090 0.000 2.097 118 E HA -0.320 4.025 4.350 -0.008 0.000 0.196 118 E C 1.424 178.062 176.600 0.064 0.000 1.000 118 E CA 1.367 57.807 56.400 0.066 0.000 0.804 118 E CB 0.126 29.850 29.700 0.040 0.000 0.740 118 E HN 0.623 nan 8.360 nan 0.000 0.454 119 E N -0.532 119.714 120.200 0.077 0.000 2.110 119 E HA -0.233 4.112 4.350 -0.008 0.000 0.193 119 E C 1.950 178.600 176.600 0.084 0.000 0.988 119 E CA 1.083 57.523 56.400 0.068 0.000 0.804 119 E CB -0.277 29.467 29.700 0.074 0.000 0.745 119 E HN 0.419 nan 8.360 nan 0.000 0.458 120 Y N 1.286 121.603 120.300 0.029 0.000 2.242 120 Y HA -0.120 4.423 4.550 -0.013 0.000 0.291 120 Y C 2.059 177.978 175.900 0.032 0.000 1.137 120 Y CA 1.345 59.465 58.100 0.033 0.000 1.181 120 Y CB -0.233 38.255 38.460 0.046 0.000 0.989 120 Y HN 0.006 nan 8.280 nan 0.000 0.527 121 L N 0.004 121.222 121.223 -0.008 0.000 2.079 121 L HA -0.269 4.066 4.340 -0.008 0.000 0.210 121 L C 2.555 179.352 176.870 -0.121 0.000 1.081 121 L CA 1.598 56.398 54.840 -0.067 0.000 0.752 121 L CB -0.534 41.542 42.059 0.028 0.000 0.896 121 L HN 0.196 nan 8.230 nan 0.000 0.433 122 R N -0.065 120.384 120.500 -0.085 0.000 2.075 122 R HA -0.117 4.218 4.340 -0.008 0.000 0.232 122 R C 2.565 178.796 176.300 -0.115 0.000 1.126 122 R CA 1.712 57.766 56.100 -0.078 0.000 0.963 122 R CB -0.724 29.549 30.300 -0.044 0.000 0.858 122 R HN 0.493 nan 8.270 nan 0.000 0.435 123 S N 1.962 117.566 115.700 -0.161 0.000 2.383 123 S HA -0.109 4.357 4.470 -0.008 0.000 0.227 123 S C 2.251 176.722 174.600 -0.215 0.000 1.026 123 S CA 1.232 59.331 58.200 -0.168 0.000 0.981 123 S CB -0.654 62.459 63.200 -0.145 0.000 0.818 123 S HN 0.536 nan 8.310 nan 0.000 0.472 124 I N -0.509 119.848 120.570 -0.355 0.000 2.546 124 I HA 0.104 4.269 4.170 -0.008 0.000 0.255 124 I C 2.275 178.315 176.117 -0.128 0.000 1.163 124 I CA 1.576 62.714 61.300 -0.271 0.000 1.457 124 I CB -0.301 37.483 38.000 -0.359 0.000 1.092 124 I HN 0.142 nan 8.210 nan 0.000 0.434 125 K N 2.219 122.552 120.400 -0.112 0.000 2.057 125 K HA -0.114 4.201 4.320 -0.008 0.000 0.206 125 K C 1.972 178.560 176.600 -0.020 0.000 1.050 125 K CA 1.752 58.009 56.287 -0.051 0.000 0.935 125 K CB -0.232 32.236 32.500 -0.052 0.000 0.715 125 K HN 0.377 nan 8.250 nan 0.000 0.439 126 K N 0.509 120.879 120.400 -0.050 0.000 2.057 126 K HA -0.203 4.112 4.320 -0.008 0.000 0.207 126 K C 2.260 178.869 176.600 0.015 0.000 1.049 126 K CA 1.888 58.152 56.287 -0.039 0.000 0.931 126 K CB -0.174 32.290 32.500 -0.059 0.000 0.714 126 K HN 0.523 nan 8.250 nan 0.000 0.440 127 Q N 0.455 120.247 119.800 -0.012 0.000 2.123 127 Q HA -0.098 4.237 4.340 -0.008 0.000 0.199 127 Q C 1.821 177.834 176.000 0.021 0.000 0.966 127 Q CA 0.883 56.689 55.803 0.004 0.000 0.845 127 Q CB -0.056 28.670 28.738 -0.020 0.000 0.907 127 Q HN 0.101 nan 8.270 nan 0.000 0.439 128 L N 1.204 122.437 121.223 0.015 0.000 2.217 128 L HA -0.013 4.322 4.340 -0.008 0.000 0.211 128 L C 1.417 178.299 176.870 0.021 0.000 1.107 128 L CA 1.071 55.917 54.840 0.010 0.000 0.783 128 L CB -1.695 40.363 42.059 -0.001 0.000 0.919 128 L HN 0.463 nan 8.230 nan 0.000 0.442 129 H N 3.659 122.709 119.070 -0.034 0.000 3.173 129 H HA -0.051 4.501 4.556 -0.007 0.000 0.311 129 H C -1.573 173.741 175.328 -0.024 0.000 0.972 129 H CA -0.418 55.612 56.048 -0.030 0.000 1.384 129 H CB 0.901 30.645 29.762 -0.030 0.000 1.349 129 H HN 0.077 nan 8.280 nan 0.000 0.582 130 P HA 0.169 nan 4.420 nan 0.000 0.240 130 P C -0.740 176.433 177.300 -0.212 0.000 1.854 130 P CA -0.466 62.291 63.100 -0.571 0.000 1.081 130 P CB 0.078 31.366 31.700 -0.686 0.000 1.646 131 S N 1.106 116.728 115.700 -0.129 0.000 2.592 131 S HA 0.237 4.703 4.470 -0.008 0.000 0.271 131 S C 0.476 175.040 174.600 -0.060 0.000 1.326 131 S CA -0.483 57.666 58.200 -0.085 0.000 1.024 131 S CB 0.864 64.023 63.200 -0.069 0.000 0.921 131 S HN 0.069 nan 8.310 nan 0.000 0.527 132 K N 2.052 122.417 120.400 -0.059 0.000 2.322 132 K HA 0.341 4.656 4.320 -0.008 0.000 0.283 132 K C -0.323 176.247 176.600 -0.050 0.000 1.042 132 K CA 0.173 56.433 56.287 -0.046 0.000 0.958 132 K CB 0.354 32.824 32.500 -0.051 0.000 0.984 132 K HN 0.512 nan 8.250 nan 0.000 0.473 133 I N 4.099 124.651 120.570 -0.030 0.000 2.412 133 I HA 0.373 4.538 4.170 -0.008 0.000 0.296 133 I C 0.162 176.276 176.117 -0.005 0.000 0.987 133 I CA -0.803 60.481 61.300 -0.025 0.000 1.180 133 I CB 1.229 39.223 38.000 -0.011 0.000 1.340 133 I HN 0.301 nan 8.210 nan 0.000 0.455 134 I N 6.491 127.051 120.570 -0.016 0.000 2.410 134 I HA 0.289 4.454 4.170 -0.008 0.000 0.286 134 I C -0.774 175.385 176.117 0.070 0.000 1.009 134 I CA -0.661 60.657 61.300 0.031 0.000 1.111 134 I CB 1.922 39.886 38.000 -0.060 0.000 1.262 134 I HN 0.344 nan 8.210 nan 0.000 0.443 135 L N 8.503 129.800 121.223 0.122 0.000 2.325 135 L HA 0.646 4.981 4.340 -0.008 0.000 0.279 135 L C -0.951 175.963 176.870 0.073 0.000 1.054 135 L CA 0.076 54.972 54.840 0.095 0.000 0.804 135 L CB 1.101 43.207 42.059 0.078 0.000 1.200 135 L HN 0.420 nan 8.230 nan 0.000 0.436 136 I N 3.961 124.529 120.570 -0.002 0.000 2.478 136 I HA 0.348 4.513 4.170 -0.008 0.000 0.287 136 I C -0.775 175.219 176.117 -0.206 0.000 1.042 136 I CA -0.377 60.805 61.300 -0.197 0.000 1.067 136 I CB 2.019 39.748 38.000 -0.451 0.000 1.233 136 I HN 0.641 nan 8.210 nan 0.000 0.431 137 S N 3.701 119.322 115.700 -0.133 0.000 2.502 137 S HA 0.440 4.905 4.470 -0.008 0.000 0.304 137 S C -0.601 174.026 174.600 0.045 0.000 1.097 137 S CA -0.343 57.863 58.200 0.010 0.000 1.045 137 S CB 1.353 64.595 63.200 0.070 0.000 1.019 137 S HN 0.701 nan 8.310 nan 0.000 0.481 138 D N 3.299 123.798 120.400 0.165 0.000 2.760 138 D HA 0.160 4.795 4.640 -0.008 0.000 0.314 138 D C 0.195 176.616 176.300 0.201 0.000 1.464 138 D CA -0.225 53.896 54.000 0.202 0.000 0.797 138 D CB 0.558 41.547 40.800 0.315 0.000 1.149 138 D HN 0.484 nan 8.370 nan 0.000 0.455 139 V N -1.618 118.401 119.914 0.174 0.000 2.872 139 V HA 0.775 4.890 4.120 -0.008 0.000 0.307 139 V C 0.259 176.406 176.094 0.089 0.000 1.072 139 V CA -0.294 62.092 62.300 0.143 0.000 1.148 139 V CB 0.591 32.489 31.823 0.125 0.000 0.954 139 V HN 0.276 nan 8.190 nan 0.000 0.490 140 R N 2.192 122.732 120.500 0.066 0.000 2.575 140 R HA 0.842 5.177 4.340 -0.008 0.000 0.293 140 R C 0.350 176.636 176.300 -0.022 0.000 0.983 140 R CA -0.031 56.079 56.100 0.017 0.000 0.887 140 R CB 0.530 30.852 30.300 0.036 0.000 1.184 140 R HN 2.064 nan 8.270 nan 0.000 0.445 149 S N -0.556 115.072 115.700 -0.119 0.000 2.608 149 S HA 0.277 4.742 4.470 -0.008 0.000 0.261 149 S C 0.977 175.455 174.600 -0.203 0.000 1.314 149 S CA 0.629 58.752 58.200 -0.128 0.000 0.992 149 S CB 0.752 63.887 63.200 -0.109 0.000 0.935 149 S HN 0.282 nan 8.310 nan 0.000 0.564 150 T N 1.445 115.875 114.554 -0.206 0.000 2.821 150 T HA -0.018 4.328 4.350 -0.008 0.000 0.267 150 T C 2.105 176.617 174.700 -0.313 0.000 1.046 150 T CA 1.435 63.366 62.100 -0.282 0.000 1.139 150 T CB -0.845 67.868 68.868 -0.258 0.000 0.871 150 T HN 0.797 nan 8.240 nan 0.000 0.454 151 A N 1.688 124.362 122.820 -0.243 0.000 1.933 151 A HA -0.129 4.186 4.320 -0.008 0.000 0.218 151 A C 2.106 179.540 177.584 -0.249 0.000 1.175 151 A CA 1.584 53.482 52.037 -0.232 0.000 0.628 151 A CB -0.507 18.394 19.000 -0.165 0.000 0.814 151 A HN 0.328 nan 8.150 nan 0.000 0.444 152 D N 0.231 120.491 120.400 -0.235 0.000 2.097 152 D HA -0.116 4.519 4.640 -0.008 0.000 0.195 152 D C 2.035 178.127 176.300 -0.347 0.000 0.989 152 D CA 1.143 54.999 54.000 -0.239 0.000 0.827 152 D CB -0.385 40.298 40.800 -0.195 0.000 0.966 152 D HN 0.454 nan 8.370 nan 0.000 0.456 153 L N 0.444 121.409 121.223 -0.430 0.000 1.970 153 L HA -0.188 4.147 4.340 -0.008 0.000 0.212 153 L C 2.710 179.028 176.870 -0.920 0.000 1.071 153 L CA 0.920 55.332 54.840 -0.714 0.000 0.751 153 L CB -0.674 41.047 42.059 -0.564 0.000 0.889 153 L HN 0.051 nan 8.230 nan 0.000 0.432 154 L N -0.742 120.099 121.223 -0.637 0.000 2.013 154 L HA -0.281 4.054 4.340 -0.008 0.000 0.212 154 L C 2.879 179.537 176.870 -0.353 0.000 1.073 154 L CA 1.591 56.103 54.840 -0.546 0.000 0.753 154 L CB -0.701 41.055 42.059 -0.506 0.000 0.890 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 S N -0.124 115.394 115.700 -0.305 0.000 2.382 155 S HA -0.192 4.273 4.470 -0.008 0.000 0.228 155 S C 1.649 176.140 174.600 -0.181 0.000 1.027 155 S CA 1.877 59.958 58.200 -0.198 0.000 0.991 155 S CB -0.355 62.738 63.200 -0.178 0.000 0.823 155 S HN 0.498 nan 8.310 nan 0.000 0.469 156 N N -0.784 117.740 118.700 -0.294 0.000 2.084 156 N HA -0.109 4.626 4.740 -0.008 0.000 0.190 156 N C 1.501 176.970 175.510 -0.069 0.000 1.030 156 N CA 1.671 54.585 53.050 -0.227 0.000 0.849 156 N CB -0.295 37.974 38.487 -0.364 0.000 1.012 156 N HN 0.386 nan 8.380 nan 0.000 0.423 157 Y N 1.245 121.538 120.300 -0.013 0.000 2.181 157 Y HA -0.072 4.474 4.550 -0.008 0.000 0.288 157 Y C 2.480 178.400 175.900 0.034 0.000 1.146 157 Y CA 0.451 58.575 58.100 0.040 0.000 1.164 157 Y CB -1.108 37.394 38.460 0.070 0.000 0.982 157 Y HN 0.076 nan 8.280 nan 0.000 0.515 158 A N -0.135 122.758 122.820 0.122 0.000 1.902 158 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 158 A C 2.302 179.926 177.584 0.066 0.000 1.181 158 A CA 1.654 53.738 52.037 0.079 0.000 0.623 158 A CB -1.091 17.918 19.000 0.015 0.000 0.818 158 A HN 0.385 nan 8.150 nan 0.000 0.443 159 L N -0.097 121.155 121.223 0.048 0.000 2.056 159 L HA -0.184 4.152 4.340 -0.008 0.000 0.207 159 L C 2.487 179.403 176.870 0.076 0.000 1.078 159 L CA 2.203 57.074 54.840 0.052 0.000 0.749 159 L CB -0.710 41.372 42.059 0.039 0.000 0.901 159 L HN 0.502 nan 8.230 nan 0.000 0.433 160 Q N -0.690 119.174 119.800 0.107 0.000 2.135 160 Q HA -0.205 4.131 4.340 -0.008 0.000 0.204 160 Q C 1.818 177.868 176.000 0.083 0.000 0.981 160 Q CA 1.631 57.501 55.803 0.112 0.000 0.856 160 Q CB -0.260 28.575 28.738 0.162 0.000 0.902 160 Q HN 0.577 nan 8.270 nan 0.000 0.425 161 N N -0.017 118.735 118.700 0.086 0.000 2.270 161 N HA -0.090 4.645 4.740 -0.008 0.000 0.181 161 N C 1.699 177.226 175.510 0.028 0.000 1.016 161 N CA 0.652 53.736 53.050 0.057 0.000 0.870 161 N CB -0.218 38.313 38.487 0.074 0.000 0.979 161 N HN 0.012 nan 8.380 nan 0.000 0.431 162 V N 1.202 121.137 119.914 0.034 0.000 2.548 162 V HA -0.100 4.015 4.120 -0.008 0.000 0.249 162 V C 2.163 178.266 176.094 0.015 0.000 1.055 162 V CA 1.045 63.357 62.300 0.020 0.000 1.065 162 V CB -0.326 31.514 31.823 0.028 0.000 0.681 162 V HN 0.271 nan 8.190 nan 0.000 0.462 163 M N -0.830 118.789 119.600 0.031 0.000 2.086 163 M HA -0.189 4.286 4.480 -0.008 0.000 0.261 163 M C 2.097 178.390 176.300 -0.010 0.000 1.067 163 M CA 2.151 57.469 55.300 0.030 0.000 1.116 163 M CB -0.443 32.191 32.600 0.056 0.000 1.348 163 M HN 0.256 nan 8.290 nan 0.000 0.407 164 I N -0.216 120.334 120.570 -0.033 0.000 2.252 164 I HA -0.259 3.906 4.170 -0.008 0.000 0.245 164 I C 2.628 178.660 176.117 -0.141 0.000 1.102 164 I CA 1.502 62.729 61.300 -0.121 0.000 1.385 164 I CB -0.479 37.434 38.000 -0.146 0.000 1.064 164 I HN 0.354 nan 8.210 nan 0.000 0.414 165 S N 1.029 116.678 115.700 -0.084 0.000 2.383 165 S HA -0.066 4.399 4.470 -0.008 0.000 0.227 165 S C 1.957 176.520 174.600 -0.061 0.000 1.026 165 S CA 0.874 59.030 58.200 -0.074 0.000 0.981 165 S CB -0.672 62.501 63.200 -0.045 0.000 0.818 165 S HN 0.404 nan 8.310 nan 0.000 0.472 166 I N 0.448 120.992 120.570 -0.044 0.000 2.339 166 I HA -0.008 4.157 4.170 -0.008 0.000 0.245 166 I C 2.093 178.184 176.117 -0.043 0.000 1.096 166 I CA 0.556 61.834 61.300 -0.037 0.000 1.408 166 I CB -0.272 37.715 38.000 -0.023 0.000 1.092 166 I HN 0.227 nan 8.210 nan 0.000 0.423 167 L N 0.370 121.567 121.223 -0.043 0.000 2.156 167 L HA -0.078 4.258 4.340 -0.008 0.000 0.208 167 L C 1.094 177.930 176.870 -0.057 0.000 1.095 167 L CA 1.108 55.924 54.840 -0.039 0.000 0.770 167 L CB -1.306 40.739 42.059 -0.023 0.000 0.914 167 L HN 0.421 nan 8.230 nan 0.000 0.439 168 N N 0.188 118.828 118.700 -0.100 0.000 2.696 168 N HA -0.131 4.604 4.740 -0.008 0.000 0.256 168 N C -2.172 173.269 175.510 -0.116 0.000 1.031 168 N CA -0.075 52.895 53.050 -0.135 0.000 0.730 168 N CB -0.237 38.202 38.487 -0.080 0.000 0.894 168 N HN 0.215 nan 8.380 nan 0.000 0.544 169 P HA 0.049 nan 4.420 nan 0.000 0.274 169 P C 1.185 178.526 177.300 0.069 0.000 1.246 169 P CA -0.242 62.843 63.100 -0.025 0.000 0.795 169 P CB 1.034 32.746 31.700 0.021 0.000 1.006 170 V N -2.343 117.648 119.914 0.129 0.000 3.129 170 V HA 0.429 4.544 4.120 -0.008 0.000 0.259 170 V C 0.659 176.935 176.094 0.302 0.000 1.116 170 V CA 1.098 63.508 62.300 0.182 0.000 1.127 170 V CB -1.028 30.836 31.823 0.068 0.000 0.742 170 V HN 0.786 nan 8.190 nan 0.000 0.474 171 A N -0.028 123.001 122.820 0.349 0.000 2.601 171 A HA 0.816 5.131 4.320 -0.008 0.000 0.291 171 A C -0.509 177.347 177.584 0.453 0.000 1.075 171 A CA 0.122 52.367 52.037 0.348 0.000 0.671 171 A CB 1.286 20.392 19.000 0.176 0.000 1.277 171 A HN 1.364 nan 8.150 nan 0.000 0.417 172 S N -0.379 115.571 115.700 0.417 0.000 2.550 172 S HA 0.809 5.274 4.470 -0.008 0.000 0.270 172 S C -0.862 173.581 174.600 -0.262 0.000 1.145 172 S CA -0.050 58.272 58.200 0.204 0.000 0.852 172 S CB 1.577 64.926 63.200 0.249 0.000 1.119 172 S HN 1.997 nan 8.310 nan 0.000 0.465 173 S N 1.907 117.330 115.700 -0.463 0.000 2.659 173 S HA 0.695 5.160 4.470 -0.008 0.000 0.312 173 S C -1.130 173.316 174.600 -0.257 0.000 1.114 173 S CA -0.722 57.084 58.200 -0.657 0.000 1.063 173 S CB -0.099 62.515 63.200 -0.977 0.000 0.996 173 S HN 0.692 nan 8.310 nan 0.000 0.478 174 L N 4.106 125.246 121.223 -0.139 0.000 2.362 174 L HA 0.571 4.906 4.340 -0.008 0.000 0.271 174 L C 0.119 177.027 176.870 0.063 0.000 1.002 174 L CA -0.988 53.844 54.840 -0.014 0.000 0.818 174 L CB 1.866 43.933 42.059 0.013 0.000 1.298 174 L HN 0.555 nan 8.230 nan 0.000 0.420 175 K N 2.997 123.471 120.400 0.123 0.000 2.412 175 K HA 0.079 4.394 4.320 -0.008 0.000 0.281 175 K C -1.314 175.475 176.600 0.314 0.000 1.027 175 K CA -0.094 56.301 56.287 0.179 0.000 0.989 175 K CB 0.839 33.448 32.500 0.181 0.000 0.935 175 K HN 0.670 nan 8.250 nan 0.000 0.475 176 W N 6.797 128.096 121.300 -0.002 0.000 2.934 176 W HA 0.275 4.929 4.660 -0.010 0.000 0.333 176 W C -1.771 174.681 176.519 -0.112 0.000 1.035 176 W CA -0.825 56.452 57.345 -0.113 0.000 1.256 176 W CB 1.074 30.412 29.460 -0.204 0.000 1.306 176 W HN 0.560 nan 8.180 nan 0.000 0.430 177 R N 5.694 125.823 120.500 -0.618 0.000 2.483 177 R HA 0.334 4.669 4.340 -0.008 0.000 0.303 177 R C -0.866 174.797 176.300 -1.062 0.000 0.987 177 R CA -0.322 55.297 56.100 -0.802 0.000 0.881 177 R CB 1.594 31.709 30.300 -0.309 0.000 1.177 177 R HN 0.551 nan 8.270 nan 0.000 0.451 178 C N 6.331 124.762 119.300 -1.448 0.000 2.653 178 C HA 0.339 4.795 4.460 -0.008 0.000 0.421 178 C C -1.895 172.872 174.990 -0.372 0.000 1.334 178 C CA -1.268 57.184 59.018 -0.944 0.000 1.885 178 C CB 0.054 27.223 27.740 -0.952 0.000 2.645 178 C HN 0.595 nan 8.230 nan 0.000 0.601 179 P HA 0.150 nan 4.420 nan 0.000 0.270 179 P C -0.746 176.515 177.300 -0.064 0.000 1.223 179 P CA 0.031 62.979 63.100 -0.253 0.000 0.785 179 P CB 0.215 31.841 31.700 -0.123 0.000 0.923 180 F N 2.048 122.065 119.950 0.112 0.000 2.495 180 F HA 0.131 4.655 4.527 -0.005 0.000 0.365 180 F C -0.792 175.146 175.800 0.230 0.000 1.090 180 F CA -2.085 55.969 58.000 0.091 0.000 1.235 180 F CB -0.847 38.146 39.000 -0.012 0.000 1.119 180 F HN 0.342 nan 8.300 nan 0.000 0.562 181 P HA -0.214 nan 4.420 nan 0.000 0.216 181 P C 0.800 178.247 177.300 0.245 0.000 1.150 181 P CA 1.748 64.979 63.100 0.217 0.000 0.843 181 P CB 0.021 31.749 31.700 0.046 0.000 0.787 182 D N -0.757 119.772 120.400 0.215 0.000 2.363 182 D HA -0.114 4.521 4.640 -0.008 0.000 0.226 182 D C 1.017 177.436 176.300 0.199 0.000 1.020 182 D CA 0.511 54.614 54.000 0.171 0.000 0.892 182 D CB -0.525 40.339 40.800 0.106 0.000 0.900 182 D HN 0.304 nan 8.370 nan 0.000 0.531 183 Q N -0.433 119.526 119.800 0.264 0.000 2.129 183 Q HA 0.096 4.431 4.340 -0.008 0.000 0.274 183 Q C -0.535 175.580 176.000 0.192 0.000 0.854 183 Q CA -0.544 55.374 55.803 0.191 0.000 1.123 183 Q CB 0.664 29.503 28.738 0.168 0.000 1.226 183 Q HN 0.316 nan 8.270 nan 0.000 0.454 184 W N 0.849 122.183 121.300 0.056 0.000 2.210 184 W HA 0.124 4.785 4.660 0.000 0.000 0.330 184 W C 0.068 176.613 176.519 0.044 0.000 1.334 184 W CA 0.582 57.964 57.345 0.060 0.000 1.227 184 W CB 0.601 30.108 29.460 0.078 0.000 1.178 184 W HN 0.279 nan 8.180 nan 0.000 0.560 185 I N 3.213 123.469 120.570 -0.523 0.000 3.443 185 I HA 0.010 4.175 4.170 -0.008 0.000 0.277 185 I C -0.289 175.663 176.117 -0.275 0.000 1.169 185 I CA 0.682 61.802 61.300 -0.300 0.000 1.419 185 I CB 0.417 38.239 38.000 -0.297 0.000 1.331 185 I HN 0.245 nan 8.210 nan 0.000 0.458 186 K N -0.169 119.906 120.400 -0.543 0.000 2.660 186 K HA 0.292 4.607 4.320 -0.008 0.000 0.285 186 K C -1.886 174.746 176.600 0.052 0.000 0.997 186 K CA -0.890 55.336 56.287 -0.100 0.000 0.861 186 K CB 0.958 33.451 32.500 -0.011 0.000 1.469 186 K HN -0.314 nan 8.250 nan 0.000 0.395 187 D N 0.947 121.607 120.400 0.433 0.000 2.368 187 D HA 0.438 5.074 4.640 -0.008 0.000 0.240 187 D C -0.189 176.385 176.300 0.457 0.000 1.169 187 D CA 0.417 54.726 54.000 0.515 0.000 0.906 187 D CB 0.230 41.210 40.800 0.300 0.000 1.187 187 D HN 0.451 nan 8.370 nan 0.000 0.435 188 F N -1.642 118.355 119.950 0.078 0.000 2.831 188 F HA 0.566 5.090 4.527 -0.005 0.000 0.318 188 F C -1.742 174.010 175.800 -0.081 0.000 1.174 188 F CA -1.399 56.652 58.000 0.084 0.000 0.918 188 F CB 0.648 39.704 39.000 0.093 0.000 1.364 188 F HN 0.099 nan 8.300 nan 0.000 0.475 189 Y N 1.904 122.252 120.300 0.080 0.000 2.429 189 Y HA 0.762 5.306 4.550 -0.010 0.000 0.342 189 Y C 0.109 175.967 175.900 -0.070 0.000 1.004 189 Y CA -1.296 56.764 58.100 -0.067 0.000 1.075 189 Y CB 1.937 40.395 38.460 -0.002 0.000 1.214 189 Y HN 0.724 nan 8.280 nan 0.000 0.455 190 I N 0.111 120.610 120.570 -0.119 0.000 2.892 190 I HA 0.759 4.924 4.170 -0.008 0.000 0.306 190 I C -3.043 173.000 176.117 -0.123 0.000 1.078 190 I CA -3.114 58.044 61.300 -0.235 0.000 1.032 190 I CB 2.408 39.960 38.000 -0.746 0.000 1.229 190 I HN 0.256 nan 8.210 nan 0.000 0.435 191 P HA 0.052 nan 4.420 nan 0.000 0.272 191 P C -0.951 176.335 177.300 -0.023 0.000 1.223 191 P CA 0.123 63.237 63.100 0.023 0.000 0.784 191 P CB 0.276 32.030 31.700 0.091 0.000 0.923 192 H N 1.476 120.529 119.070 -0.029 0.000 2.683 192 H HA 0.476 5.027 4.556 -0.009 0.000 0.339 192 H C 0.113 175.396 175.328 -0.075 0.000 1.081 192 H CA 0.665 56.680 56.048 -0.054 0.000 1.432 192 H CB 0.104 29.853 29.762 -0.022 0.000 1.462 192 H HN 0.621 nan 8.280 nan 0.000 0.557 193 G N 3.439 111.856 108.800 -0.639 0.000 2.349 193 G HA2 0.017 3.973 3.960 -0.008 0.000 0.294 193 G HA3 0.017 3.973 3.960 -0.008 0.000 0.294 193 G C -1.522 173.203 174.900 -0.293 0.000 1.380 193 G CA -1.141 43.723 45.100 -0.394 0.000 0.811 193 G HN 0.678 nan 8.290 nan 0.000 0.519 194 N N 0.879 119.508 118.700 -0.118 0.000 2.497 194 N HA 0.352 5.087 4.740 -0.008 0.000 0.271 194 N C -0.309 175.333 175.510 0.220 0.000 1.142 194 N CA -0.365 52.691 53.050 0.011 0.000 0.965 194 N CB 0.899 39.383 38.487 -0.006 0.000 1.077 194 N HN 0.170 nan 8.380 nan 0.000 0.462 195 K N 2.788 123.394 120.400 0.344 0.000 2.180 195 K HA 0.100 4.416 4.320 -0.008 0.000 0.250 195 K C -0.271 176.606 176.600 0.461 0.000 1.135 195 K CA -0.052 56.472 56.287 0.395 0.000 1.037 195 K CB 0.198 32.972 32.500 0.456 0.000 1.624 195 K HN 0.619 nan 8.250 nan 0.000 0.382 196 M N 4.073 123.883 119.600 0.349 0.000 2.268 196 M HA -0.002 4.474 4.480 -0.008 0.000 0.349 196 M C -0.694 175.642 176.300 0.060 0.000 1.485 196 M CA -0.330 55.032 55.300 0.104 0.000 1.094 196 M CB 0.287 32.969 32.600 0.137 0.000 1.843 196 M HN 0.215 nan 8.290 nan 0.000 0.460 197 L N 5.357 126.581 121.223 0.001 0.000 2.436 197 L HA 0.205 4.540 4.340 -0.008 0.000 0.265 197 L C 0.037 176.938 176.870 0.051 0.000 1.168 197 L CA 0.532 55.434 54.840 0.104 0.000 0.815 197 L CB 1.089 43.246 42.059 0.163 0.000 1.109 197 L HN 0.628 nan 8.230 nan 0.000 0.462 198 Q N 4.471 124.302 119.800 0.052 0.000 2.381 198 Q HA 0.363 4.698 4.340 -0.008 0.000 0.263 198 Q C -2.228 173.705 176.000 -0.112 0.000 1.030 198 Q CA -1.843 53.922 55.803 -0.064 0.000 0.772 198 Q CB 1.693 30.423 28.738 -0.013 0.000 1.232 198 Q HN 0.388 nan 8.270 nan 0.000 0.476 199 P HA 0.021 nan 4.420 nan 0.000 0.271 199 P C -0.382 176.826 177.300 -0.153 0.000 1.218 199 P CA 0.035 62.904 63.100 -0.386 0.000 0.780 199 P CB 0.384 31.715 31.700 -0.614 0.000 0.901 200 F N -2.517 117.378 119.950 -0.090 0.000 2.988 200 F HA -0.242 4.280 4.527 -0.008 0.000 0.287 200 F C 1.069 176.839 175.800 -0.051 0.000 0.781 200 F CA 0.695 58.649 58.000 -0.077 0.000 1.221 200 F CB -2.424 36.510 39.000 -0.110 0.000 1.392 200 F HN 0.410 nan 8.300 nan 0.000 0.425 201 A N -0.509 122.335 122.820 0.039 0.000 2.327 201 A HA 0.630 4.945 4.320 -0.008 0.000 0.255 201 A C -1.862 175.740 177.584 0.030 0.000 1.099 201 A CA -1.126 50.934 52.037 0.038 0.000 0.801 201 A CB -0.029 18.984 19.000 0.023 0.000 1.062 201 A HN 0.005 nan 8.150 nan 0.000 0.496 202 P HA 0.111 nan 4.420 nan 0.000 0.268 202 P C 0.856 178.141 177.300 -0.025 0.000 1.208 202 P CA 0.156 63.276 63.100 0.035 0.000 0.777 202 P CB 0.519 32.258 31.700 0.066 0.000 0.875 203 S N 0.672 116.329 115.700 -0.072 0.000 2.408 203 S HA -0.240 4.226 4.470 -0.008 0.000 0.241 203 S C 0.871 175.099 174.600 -0.621 0.000 1.080 203 S CA 1.884 59.904 58.200 -0.300 0.000 1.109 203 S CB -0.889 62.167 63.200 -0.239 0.000 0.966 203 S HN 0.548 nan 8.310 nan 0.000 0.449 204 Y N 0.447 120.801 120.300 0.090 0.000 2.696 204 Y HA 0.460 5.005 4.550 -0.009 0.000 0.260 204 Y C 0.762 176.756 175.900 0.157 0.000 1.165 204 Y CA -0.738 57.448 58.100 0.143 0.000 1.189 204 Y CB 0.118 38.700 38.460 0.205 0.000 1.180 204 Y HN 0.049 nan 8.280 nan 0.000 0.538 205 S N 0.706 116.493 115.700 0.145 0.000 2.564 205 S HA 0.459 4.924 4.470 -0.008 0.000 0.278 205 S C 1.076 175.749 174.600 0.122 0.000 1.333 205 S CA 0.288 58.567 58.200 0.131 0.000 1.048 205 S CB 0.856 64.103 63.200 0.078 0.000 0.900 205 S HN 0.431 nan 8.310 nan 0.000 0.505 206 A N 3.606 126.491 122.820 0.109 0.000 2.535 206 A HA 0.321 4.636 4.320 -0.008 0.000 0.273 206 A C 0.459 178.007 177.584 -0.059 0.000 1.267 206 A CA -0.381 51.698 52.037 0.070 0.000 0.940 206 A CB -0.109 18.950 19.000 0.098 0.000 1.101 206 A HN 0.838 nan 8.150 nan 0.000 0.521 207 E N 1.367 121.543 120.200 -0.041 0.000 2.313 207 E HA 0.464 4.809 4.350 -0.008 0.000 0.276 207 E C -0.035 176.543 176.600 -0.036 0.000 1.031 207 E CA -0.278 56.071 56.400 -0.086 0.000 0.857 207 E CB 0.462 30.149 29.700 -0.023 0.000 1.040 207 E HN 0.590 nan 8.360 nan 0.000 0.408 208 M N 2.109 121.681 119.600 -0.047 0.000 2.846 208 M HA 0.631 5.107 4.480 -0.008 0.000 0.282 208 M C -1.192 175.173 176.300 0.108 0.000 1.266 208 M CA -1.173 54.163 55.300 0.059 0.000 0.766 208 M CB 1.822 34.497 32.600 0.124 0.000 1.739 208 M HN 0.146 nan 8.290 nan 0.000 0.442 209 R N 1.622 122.200 120.500 0.131 0.000 2.480 209 R HA 0.606 4.941 4.340 -0.008 0.000 0.306 209 R C -1.479 174.890 176.300 0.115 0.000 0.958 209 R CA -0.827 55.336 56.100 0.104 0.000 0.861 209 R CB 1.409 31.734 30.300 0.041 0.000 1.171 209 R HN 0.738 nan 8.270 nan 0.000 0.445 210 L N 4.360 125.627 121.223 0.074 0.000 2.283 210 L HA 0.348 4.683 4.340 -0.008 0.000 0.287 210 L C -0.731 176.083 176.870 -0.094 0.000 1.073 210 L CA -0.015 54.823 54.840 -0.005 0.000 0.822 210 L CB 0.277 42.270 42.059 -0.110 0.000 1.186 210 L HN 0.482 nan 8.230 nan 0.000 0.436 211 L N 4.889 126.080 121.223 -0.053 0.000 2.272 211 L HA 0.600 4.936 4.340 -0.008 0.000 0.289 211 L C -0.055 176.785 176.870 -0.050 0.000 1.032 211 L CA -0.294 54.491 54.840 -0.090 0.000 0.810 211 L CB 1.243 43.370 42.059 0.114 0.000 1.205 211 L HN 0.594 nan 8.230 nan 0.000 0.422 212 S N 3.947 119.607 115.700 -0.067 0.000 2.549 212 S HA 0.691 5.156 4.470 -0.008 0.000 0.280 212 S C -0.579 173.849 174.600 -0.286 0.000 1.109 212 S CA -0.573 57.490 58.200 -0.228 0.000 0.905 212 S CB 2.476 65.437 63.200 -0.399 0.000 1.081 212 S HN 0.392 nan 8.310 nan 0.000 0.477 213 I N 2.534 122.873 120.570 -0.386 0.000 2.447 213 I HA 0.344 4.510 4.170 -0.008 0.000 0.287 213 I C -1.517 174.368 176.117 -0.386 0.000 1.023 213 I CA -0.679 60.466 61.300 -0.259 0.000 1.083 213 I CB 1.327 39.278 38.000 -0.081 0.000 1.245 213 I HN 0.610 nan 8.210 nan 0.000 0.434 214 Y N 4.228 124.561 120.300 0.056 0.000 2.350 214 Y HA 0.368 4.914 4.550 -0.006 0.000 0.340 214 Y C 0.710 176.631 175.900 0.035 0.000 1.006 214 Y CA -0.356 57.771 58.100 0.045 0.000 1.166 214 Y CB 1.235 39.716 38.460 0.036 0.000 1.168 214 Y HN 0.396 nan 8.280 nan 0.000 0.502 215 T N 2.436 117.077 114.554 0.146 0.000 2.918 215 T HA 0.601 4.946 4.350 -0.008 0.000 0.286 215 T C 0.617 175.370 174.700 0.088 0.000 1.026 215 T CA -0.016 62.139 62.100 0.092 0.000 1.031 215 T CB 1.423 70.324 68.868 0.054 0.000 1.046 215 T HN 1.080 nan 8.240 nan 0.000 0.479 216 G N 2.280 111.115 108.800 0.059 0.000 2.578 216 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.275 216 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.275 216 G C 0.249 175.179 174.900 0.049 0.000 1.271 216 G CA 0.603 45.729 45.100 0.044 0.000 0.941 216 G HN 0.942 nan 8.290 nan 0.000 0.564 217 E N 0.135 120.355 120.200 0.034 0.000 2.651 217 E HA 0.252 4.597 4.350 -0.008 0.000 0.208 217 E C 0.113 176.728 176.600 0.024 0.000 0.997 217 E CA -0.284 56.130 56.400 0.023 0.000 1.020 217 E CB 0.007 29.713 29.700 0.009 0.000 1.052 217 E HN 0.470 nan 8.360 nan 0.000 0.465 218 N N 1.635 120.361 118.700 0.044 0.000 2.492 218 N HA 0.390 5.126 4.740 -0.008 0.000 0.289 218 N C -0.935 174.625 175.510 0.084 0.000 1.133 218 N CA -0.332 52.745 53.050 0.045 0.000 0.961 218 N CB 1.472 39.982 38.487 0.038 0.000 1.186 218 N HN 0.130 nan 8.380 nan 0.000 0.493 219 M N 1.408 121.049 119.600 0.068 0.000 2.124 219 M HA 0.345 4.820 4.480 -0.008 0.000 0.280 219 M C -1.376 174.976 176.300 0.088 0.000 0.954 219 M CA -0.750 54.616 55.300 0.109 0.000 0.958 219 M CB 1.173 33.795 32.600 0.038 0.000 1.611 219 M HN 0.517 nan 8.290 nan 0.000 0.449 220 R N 4.944 125.515 120.500 0.118 0.000 2.265 220 R HA 0.762 5.098 4.340 -0.008 0.000 0.319 220 R C -1.795 174.578 176.300 0.122 0.000 1.006 220 R CA -0.273 55.871 56.100 0.073 0.000 0.880 220 R CB 0.949 31.248 30.300 -0.002 0.000 1.077 220 R HN 0.793 nan 8.270 nan 0.000 0.454 221 L N 2.494 123.784 121.223 0.110 0.000 2.304 221 L HA 0.677 5.012 4.340 -0.008 0.000 0.268 221 L C -0.297 176.697 176.870 0.208 0.000 1.010 221 L CA -1.193 53.746 54.840 0.165 0.000 0.813 221 L CB 2.363 44.528 42.059 0.176 0.000 1.315 221 L HN 0.834 nan 8.230 nan 0.000 0.445 222 T N -2.042 112.620 114.554 0.179 0.000 2.952 222 T HA 0.415 4.760 4.350 -0.008 0.000 0.305 222 T C -0.660 173.898 174.700 -0.238 0.000 1.064 222 T CA -0.889 61.240 62.100 0.049 0.000 1.008 222 T CB 2.121 70.999 68.868 0.017 0.000 1.078 222 T HN 0.556 nan 8.240 nan 0.000 0.459 223 R N 1.318 121.520 120.500 -0.496 0.000 2.490 223 R HA 0.588 4.924 4.340 -0.008 0.000 0.280 223 R C -0.814 175.180 176.300 -0.510 0.000 1.077 223 R CA -0.559 54.968 56.100 -0.956 0.000 1.065 223 R CB 0.874 30.672 30.300 -0.837 0.000 1.003 223 R HN 0.613 nan 8.270 nan 0.000 0.470 224 V N 4.671 124.251 119.914 -0.557 0.000 2.487 224 V HA 0.478 4.593 4.120 -0.008 0.000 0.298 224 V C -0.418 175.640 176.094 -0.060 0.000 1.028 224 V CA -0.162 61.944 62.300 -0.324 0.000 0.860 224 V CB 1.759 33.295 31.823 -0.479 0.000 0.991 224 V HN 1.044 nan 8.190 nan 0.000 0.427 225 T N 2.555 117.092 114.554 -0.029 0.000 2.938 225 T HA 0.408 4.753 4.350 -0.008 0.000 0.285 225 T C 0.919 175.218 174.700 -0.668 0.000 1.028 225 T CA -0.223 61.821 62.100 -0.092 0.000 1.005 225 T CB 1.654 70.447 68.868 -0.125 0.000 1.157 225 T HN 0.702 nan 8.240 nan 0.000 0.550 226 K N 0.203 119.872 120.400 -1.218 0.000 2.097 226 K HA -0.133 4.183 4.320 -0.008 0.000 0.206 226 K C 2.322 178.536 176.600 -0.643 0.000 1.049 226 K CA 1.808 57.163 56.287 -1.553 0.000 0.933 226 K CB -0.555 31.189 32.500 -1.260 0.000 0.717 226 K HN 0.722 nan 8.250 nan 0.000 0.442 227 S N 0.733 116.199 115.700 -0.390 0.000 2.399 227 S HA -0.144 4.321 4.470 -0.008 0.000 0.231 227 S C 1.420 175.931 174.600 -0.148 0.000 1.022 227 S CA 1.342 59.419 58.200 -0.206 0.000 0.983 227 S CB -0.223 62.892 63.200 -0.141 0.000 0.803 227 S HN 0.285 nan 8.310 nan 0.000 0.480 228 D N 2.395 122.704 120.400 -0.150 0.000 2.117 228 D HA 0.081 4.717 4.640 -0.008 0.000 0.198 228 D C 2.337 178.689 176.300 0.086 0.000 0.982 228 D CA 1.342 55.319 54.000 -0.039 0.000 0.828 228 D CB -0.673 40.146 40.800 0.032 0.000 0.967 228 D HN 0.554 nan 8.370 nan 0.000 0.464 229 A N 0.897 123.713 122.820 -0.006 0.000 1.908 229 A HA -0.157 4.159 4.320 -0.008 0.000 0.218 229 A C 2.542 180.196 177.584 0.116 0.000 1.181 229 A CA 1.273 53.379 52.037 0.116 0.000 0.627 229 A CB -0.753 18.224 19.000 -0.037 0.000 0.818 229 A HN 0.150 nan 8.150 nan 0.000 0.445 230 V N 0.945 120.863 119.914 0.006 0.000 2.427 230 V HA -0.257 3.858 4.120 -0.008 0.000 0.248 230 V C 2.448 178.585 176.094 0.071 0.000 1.051 230 V CA 2.070 64.388 62.300 0.030 0.000 1.048 230 V CB -0.967 30.843 31.823 -0.021 0.000 0.666 230 V HN 0.760 nan 8.190 nan 0.000 0.456 231 N N -0.613 118.117 118.700 0.050 0.000 2.084 231 N HA -0.209 4.526 4.740 -0.008 0.000 0.190 231 N C 2.018 177.636 175.510 0.179 0.000 1.030 231 N CA 1.637 54.724 53.050 0.061 0.000 0.849 231 N CB -0.163 38.318 38.487 -0.011 0.000 1.012 231 N HN 0.475 nan 8.380 nan 0.000 0.423 232 Y N 1.695 122.097 120.300 0.170 0.000 2.128 232 Y HA -0.192 4.354 4.550 -0.007 0.000 0.284 232 Y C 2.669 178.674 175.900 0.176 0.000 1.154 232 Y CA 1.722 59.897 58.100 0.125 0.000 1.149 232 Y CB -0.606 37.775 38.460 -0.132 0.000 0.976 232 Y HN 0.266 nan 8.280 nan 0.000 0.505 233 E N 0.395 120.771 120.200 0.294 0.000 2.058 233 E HA -0.245 4.101 4.350 -0.008 0.000 0.194 233 E C 1.929 178.685 176.600 0.259 0.000 0.997 233 E CA 1.671 58.191 56.400 0.199 0.000 0.801 233 E CB -0.068 29.688 29.700 0.093 0.000 0.746 233 E HN 0.425 nan 8.360 nan 0.000 0.450 234 K N -0.128 120.413 120.400 0.234 0.000 2.116 234 K HA -0.053 4.262 4.320 -0.008 0.000 0.203 234 K C 2.250 179.010 176.600 0.266 0.000 1.052 234 K CA 0.707 57.144 56.287 0.250 0.000 0.952 234 K CB 0.093 32.682 32.500 0.148 0.000 0.729 234 K HN -0.015 nan 8.250 nan 0.000 0.446 235 K N 0.503 121.043 120.400 0.233 0.000 2.025 235 K HA 0.005 4.320 4.320 -0.008 0.000 0.207 235 K C 2.041 178.781 176.600 0.233 0.000 1.049 235 K CA 1.056 57.441 56.287 0.163 0.000 0.933 235 K CB -0.112 32.409 32.500 0.036 0.000 0.714 235 K HN 0.126 nan 8.250 nan 0.000 0.438 236 M N -0.265 119.534 119.600 0.331 0.000 2.159 236 M HA -0.143 4.332 4.480 -0.008 0.000 0.263 236 M C 2.160 178.611 176.300 0.251 0.000 1.063 236 M CA 1.284 56.750 55.300 0.277 0.000 1.110 236 M CB -0.951 31.828 32.600 0.298 0.000 1.374 236 M HN 0.072 nan 8.290 nan 0.000 0.411 237 Y N 0.069 120.512 120.300 0.238 0.000 2.242 237 Y HA -0.277 4.268 4.550 -0.008 0.000 0.291 237 Y C 2.549 178.571 175.900 0.203 0.000 1.137 237 Y CA 1.496 59.761 58.100 0.274 0.000 1.181 237 Y CB -0.651 38.002 38.460 0.321 0.000 0.989 237 Y HN 0.266 nan 8.280 nan 0.000 0.527 238 Y N -0.072 120.230 120.300 0.002 0.000 2.145 238 Y HA -0.233 4.312 4.550 -0.008 0.000 0.286 238 Y C 2.250 178.063 175.900 -0.146 0.000 1.145 238 Y CA 1.835 59.880 58.100 -0.093 0.000 1.148 238 Y CB -0.979 37.453 38.460 -0.047 0.000 0.981 238 Y HN 0.198 nan 8.280 nan 0.000 0.507 239 L N 1.225 122.218 121.223 -0.383 0.000 2.012 239 L HA -0.260 4.076 4.340 -0.008 0.000 0.210 239 L C 1.963 178.602 176.870 -0.386 0.000 1.073 239 L CA 2.283 56.864 54.840 -0.432 0.000 0.748 239 L CB -1.065 40.887 42.059 -0.178 0.000 0.891 239 L HN 0.253 nan 8.230 nan 0.000 0.431 240 N N -0.258 118.277 118.700 -0.275 0.000 2.080 240 N HA -0.189 4.546 4.740 -0.008 0.000 0.189 240 N C 1.879 177.163 175.510 -0.376 0.000 1.036 240 N CA 1.421 54.280 53.050 -0.318 0.000 0.846 240 N CB -0.304 38.042 38.487 -0.236 0.000 1.015 240 N HN 0.256 nan 8.380 nan 0.000 0.423 241 K N 0.838 121.011 120.400 -0.379 0.000 2.025 241 K HA 0.067 4.383 4.320 -0.008 0.000 0.207 241 K C 1.705 178.153 176.600 -0.254 0.000 1.049 241 K CA 0.914 57.027 56.287 -0.289 0.000 0.933 241 K CB -0.143 32.027 32.500 -0.550 0.000 0.714 241 K HN 0.005 nan 8.250 nan 0.000 0.438 242 I N -0.139 120.220 120.570 -0.352 0.000 2.522 242 I HA -0.075 4.090 4.170 -0.008 0.000 0.240 242 I C 2.249 178.145 176.117 -0.370 0.000 1.078 242 I CA 0.651 61.763 61.300 -0.314 0.000 1.422 242 I CB -1.189 36.625 38.000 -0.311 0.000 1.188 242 I HN -0.096 nan 8.210 nan 0.000 0.442 243 V N 1.628 121.203 119.914 -0.564 0.000 2.237 243 V HA -0.231 3.884 4.120 -0.008 0.000 0.245 243 V C 2.550 178.220 176.094 -0.706 0.000 1.046 243 V CA 1.777 63.695 62.300 -0.637 0.000 1.007 243 V CB -0.913 30.484 31.823 -0.710 0.000 0.638 243 V HN 0.357 nan 8.190 nan 0.000 0.445 244 R N 0.542 120.701 120.500 -0.569 0.000 2.293 244 R HA -0.047 4.288 4.340 -0.008 0.000 0.219 244 R C 1.513 177.727 176.300 -0.142 0.000 1.091 244 R CA 0.775 56.690 56.100 -0.309 0.000 1.004 244 R CB -0.327 29.854 30.300 -0.198 0.000 0.865 244 R HN 0.539 nan 8.270 nan 0.000 0.469 245 N N 0.532 119.125 118.700 -0.178 0.000 2.322 245 N HA -0.000 4.735 4.740 -0.008 0.000 0.194 245 N C -0.288 175.191 175.510 -0.051 0.000 1.126 245 N CA 0.412 53.409 53.050 -0.088 0.000 0.845 245 N CB 0.444 38.878 38.487 -0.088 0.000 0.976 245 N HN 0.018 nan 8.380 nan 0.000 0.475 246 K N 0.866 121.227 120.400 -0.065 0.000 2.154 246 K HA 0.292 4.608 4.320 -0.008 0.000 0.264 246 K C -0.134 176.492 176.600 0.043 0.000 1.008 246 K CA -0.466 55.805 56.287 -0.028 0.000 0.937 246 K CB 1.826 34.285 32.500 -0.068 0.000 1.002 246 K HN -0.291 nan 8.250 nan 0.000 0.469 247 V N 2.804 122.729 119.914 0.018 0.000 2.328 247 V HA 0.113 4.229 4.120 -0.008 0.000 0.278 247 V C -0.066 176.021 176.094 -0.012 0.000 1.021 247 V CA -0.925 61.395 62.300 0.033 0.000 0.838 247 V CB 1.455 33.291 31.823 0.023 0.000 0.999 247 V HN 0.384 nan 8.190 nan 0.000 0.447 248 V N 6.683 126.577 119.914 -0.034 0.000 2.287 248 V HA 0.016 4.132 4.120 -0.008 0.000 0.246 248 V C 1.487 177.540 176.094 -0.068 0.000 1.165 248 V CA 0.288 62.487 62.300 -0.169 0.000 1.088 248 V CB 0.563 32.062 31.823 -0.540 0.000 1.242 248 V HN 0.857 nan 8.190 nan 0.000 0.497 249 V N 2.472 122.354 119.914 -0.054 0.000 2.594 249 V HA -0.232 3.883 4.120 -0.008 0.000 0.253 249 V C 1.747 177.829 176.094 -0.021 0.000 1.069 249 V CA 2.204 64.488 62.300 -0.027 0.000 1.082 249 V CB -1.312 30.495 31.823 -0.027 0.000 0.680 249 V HN 0.945 nan 8.190 nan 0.000 0.469 250 N N -0.902 117.774 118.700 -0.040 0.000 2.461 250 N HA -0.026 4.710 4.740 -0.008 0.000 0.188 250 N C 0.489 176.029 175.510 0.051 0.000 1.134 250 N CA -0.201 52.841 53.050 -0.012 0.000 0.878 250 N CB -0.152 38.319 38.487 -0.027 0.000 0.972 250 N HN 0.514 nan 8.380 nan 0.000 0.456 251 F N 2.333 122.185 119.950 -0.162 0.000 2.375 251 F HA 0.261 4.783 4.527 -0.008 0.000 0.362 251 F C -0.429 175.354 175.800 -0.029 0.000 1.129 251 F CA -2.142 55.781 58.000 -0.128 0.000 1.154 251 F CB 0.348 39.205 39.000 -0.238 0.000 1.205 251 F HN -0.020 nan 8.300 nan 0.000 0.513 252 D N 5.806 126.137 120.400 -0.115 0.000 2.453 252 D HA 0.181 4.816 4.640 -0.008 0.000 0.223 252 D C -1.540 174.561 176.300 -0.332 0.000 1.183 252 D CA 0.401 54.294 54.000 -0.178 0.000 0.933 252 D CB -0.224 40.537 40.800 -0.066 0.000 1.038 252 D HN 0.485 nan 8.370 nan 0.000 0.513 253 Y N 2.703 122.604 120.300 -0.665 0.000 2.592 253 Y HA 0.301 4.847 4.550 -0.008 0.000 0.334 253 Y C -2.099 173.550 175.900 -0.418 0.000 1.136 253 Y CA -1.898 55.793 58.100 -0.681 0.000 1.042 253 Y CB 1.696 39.286 38.460 -1.450 0.000 1.325 253 Y HN 0.163 nan 8.280 nan 0.000 0.457 254 P HA -0.152 nan 4.420 nan 0.000 0.217 254 P C -0.797 176.334 177.300 -0.282 0.000 1.151 254 P CA 1.691 64.523 63.100 -0.447 0.000 0.849 254 P CB 0.193 31.557 31.700 -0.560 0.000 0.787 255 N N -1.428 117.169 118.700 -0.172 0.000 2.399 255 N HA 0.152 4.887 4.740 -0.008 0.000 0.280 255 N C 0.292 175.867 175.510 0.108 0.000 1.008 255 N CA -0.365 52.574 53.050 -0.185 0.000 0.894 255 N CB 0.853 38.886 38.487 -0.756 0.000 1.273 255 N HN -0.172 nan 8.380 nan 0.000 0.486 256 Q N 0.814 120.673 119.800 0.098 0.000 2.319 256 Q HA 0.097 4.433 4.340 -0.008 0.000 0.202 256 Q C -0.469 175.704 176.000 0.287 0.000 0.896 256 Q CA 0.150 56.106 55.803 0.255 0.000 0.942 256 Q CB 0.435 29.238 28.738 0.108 0.000 1.083 256 Q HN 0.618 nan 8.270 nan 0.000 0.510 257 E N 0.104 120.464 120.200 0.267 0.000 2.467 257 E HA -0.149 4.196 4.350 -0.008 0.000 0.264 257 E C 0.169 176.968 176.600 0.333 0.000 1.020 257 E CA 0.106 56.680 56.400 0.291 0.000 0.945 257 E CB 0.280 30.200 29.700 0.366 0.000 0.942 257 E HN 0.136 nan 8.360 nan 0.000 0.449 258 Y N 2.745 123.111 120.300 0.109 0.000 2.102 258 Y HA -0.352 4.193 4.550 -0.008 0.000 0.280 258 Y C 1.458 177.400 175.900 0.071 0.000 1.178 258 Y CA 2.412 60.552 58.100 0.067 0.000 1.146 258 Y CB 0.019 38.463 38.460 -0.027 0.000 0.968 258 Y HN 0.624 nan 8.280 nan 0.000 0.504 259 D N -1.171 119.199 120.400 -0.049 0.000 2.221 259 D HA -0.207 4.429 4.640 -0.008 0.000 0.204 259 D C 1.801 177.839 176.300 -0.435 0.000 0.982 259 D CA 1.576 55.286 54.000 -0.484 0.000 0.857 259 D CB -0.438 39.704 40.800 -1.097 0.000 0.934 259 D HN 0.502 nan 8.370 nan 0.000 0.475 260 Y N -0.978 119.348 120.300 0.044 0.000 2.286 260 Y HA -0.042 4.504 4.550 -0.007 0.000 0.293 260 Y C 2.010 177.999 175.900 0.148 0.000 1.124 260 Y CA 0.333 58.595 58.100 0.271 0.000 1.178 260 Y CB -0.325 38.397 38.460 0.437 0.000 1.010 260 Y HN -0.064 nan 8.280 nan 0.000 0.536 261 F N 0.090 119.955 119.950 -0.141 0.000 2.113 261 F HA -0.203 4.319 4.527 -0.008 0.000 0.297 261 F C 2.590 178.138 175.800 -0.420 0.000 1.103 261 F CA 1.991 59.502 58.000 -0.816 0.000 1.248 261 F CB -0.951 37.508 39.000 -0.901 0.000 0.999 261 F HN 0.182 nan 8.300 nan 0.000 0.475 262 H N -0.473 118.222 119.070 -0.625 0.000 2.321 262 H HA -0.223 4.328 4.556 -0.008 0.000 0.300 262 H C 2.437 177.586 175.328 -0.298 0.000 1.087 262 H CA 1.590 57.259 56.048 -0.632 0.000 1.319 262 H CB -0.157 29.207 29.762 -0.663 0.000 1.379 262 H HN 0.416 nan 8.280 nan 0.000 0.501 263 M N 0.035 119.553 119.600 -0.137 0.000 2.149 263 M HA -0.252 4.223 4.480 -0.008 0.000 0.261 263 M C 2.090 178.402 176.300 0.020 0.000 1.064 263 M CA 1.822 57.091 55.300 -0.051 0.000 1.102 263 M CB -0.393 32.295 32.600 0.146 0.000 1.369 263 M HN 0.384 nan 8.290 nan 0.000 0.408 264 Y N 0.636 120.882 120.300 -0.090 0.000 2.114 264 Y HA -0.284 4.261 4.550 -0.008 0.000 0.282 264 Y C 1.554 177.370 175.900 -0.141 0.000 1.165 264 Y CA 2.248 60.277 58.100 -0.118 0.000 1.148 264 Y CB -0.598 37.785 38.460 -0.128 0.000 0.972 264 Y HN 0.261 nan 8.280 nan 0.000 0.504 265 F N -0.470 119.435 119.950 -0.075 0.000 2.293 265 F HA -0.218 4.304 4.527 -0.008 0.000 0.300 265 F C 2.214 177.969 175.800 -0.076 0.000 1.086 265 F CA 1.430 59.364 58.000 -0.110 0.000 1.375 265 F CB -0.438 38.433 39.000 -0.214 0.000 1.045 265 F HN 0.124 nan 8.300 nan 0.000 0.516 266 M N -1.062 118.554 119.600 0.026 0.000 2.193 266 M HA -0.109 4.366 4.480 -0.008 0.000 0.265 266 M C 2.145 178.525 176.300 0.133 0.000 1.071 266 M CA 1.316 56.650 55.300 0.057 0.000 1.140 266 M CB -0.573 31.917 32.600 -0.183 0.000 1.369 266 M HN 0.079 nan 8.290 nan 0.000 0.423 267 L N 0.576 121.787 121.223 -0.019 0.000 2.131 267 L HA -0.161 4.174 4.340 -0.008 0.000 0.210 267 L C 2.696 179.466 176.870 -0.167 0.000 1.092 267 L CA 1.113 55.911 54.840 -0.071 0.000 0.759 267 L CB -0.728 41.273 42.059 -0.095 0.000 0.903 267 L HN 0.410 nan 8.230 nan 0.000 0.435 268 R N 0.045 120.372 120.500 -0.287 0.000 2.237 268 R HA -0.108 4.227 4.340 -0.008 0.000 0.219 268 R C 1.764 177.940 176.300 -0.207 0.000 1.080 268 R CA 1.561 57.455 56.100 -0.342 0.000 0.995 268 R CB -0.902 29.097 30.300 -0.501 0.000 0.875 268 R HN 0.362 nan 8.270 nan 0.000 0.462 269 T N -2.005 112.488 114.554 -0.102 0.000 3.129 269 T HA 0.201 4.546 4.350 -0.008 0.000 0.251 269 T C 0.686 175.231 174.700 -0.258 0.000 1.117 269 T CA -0.329 61.694 62.100 -0.129 0.000 1.034 269 T CB 0.121 68.996 68.868 0.011 0.000 0.968 269 T HN -0.012 nan 8.240 nan 0.000 0.526 270 V N 2.322 122.140 119.914 -0.160 0.000 2.583 270 V HA 0.308 4.423 4.120 -0.008 0.000 0.287 270 V C -0.420 175.597 176.094 -0.128 0.000 1.051 270 V CA -1.067 61.187 62.300 -0.077 0.000 1.010 270 V CB -0.044 31.768 31.823 -0.017 0.000 0.988 270 V HN 0.391 nan 8.190 nan 0.000 0.478 271 Y N 2.505 122.908 120.300 0.172 0.000 2.316 271 Y HA 0.495 5.040 4.550 -0.008 0.000 0.331 271 Y C 0.504 176.510 175.900 0.176 0.000 1.083 271 Y CA -0.404 57.785 58.100 0.148 0.000 1.206 271 Y CB 0.984 39.517 38.460 0.122 0.000 1.195 271 Y HN 0.547 nan 8.280 nan 0.000 0.497 272 C N 2.622 122.083 119.300 0.269 0.000 2.614 272 C HA 0.281 4.736 4.460 -0.008 0.000 0.320 272 C C 1.383 176.447 174.990 0.124 0.000 1.200 272 C CA -0.908 58.245 59.018 0.225 0.000 1.700 272 C CB 1.833 29.762 27.740 0.316 0.000 2.275 272 C HN 0.888 nan 8.230 nan 0.000 0.492 273 N N 0.807 119.537 118.700 0.050 0.000 2.135 273 N HA -0.037 4.698 4.740 -0.008 0.000 0.186 273 N C 0.564 176.033 175.510 -0.067 0.000 1.027 273 N CA 0.818 53.862 53.050 -0.009 0.000 0.849 273 N CB -0.073 38.397 38.487 -0.028 0.000 1.002 273 N HN 0.632 nan 8.380 nan 0.000 0.425 274 K N 1.298 121.612 120.400 -0.143 0.000 2.448 274 K HA 0.030 4.345 4.320 -0.008 0.000 0.278 274 K C -0.633 175.685 176.600 -0.469 0.000 1.009 274 K CA 0.439 56.488 56.287 -0.396 0.000 0.995 274 K CB 0.474 32.562 32.500 -0.687 0.000 0.917 274 K HN -0.083 nan 8.250 nan 0.000 0.481 275 T N 4.569 118.831 114.554 -0.487 0.000 2.837 275 T HA 0.404 4.750 4.350 -0.008 0.000 0.285 275 T C -0.815 173.583 174.700 -0.503 0.000 0.984 275 T CA -0.325 61.587 62.100 -0.315 0.000 1.049 275 T CB 0.204 68.978 68.868 -0.156 0.000 0.947 275 T HN 0.297 nan 8.240 nan 0.000 0.472 276 F N 3.107 123.012 119.950 -0.076 0.000 2.522 276 F HA 0.404 4.926 4.527 -0.008 0.000 0.324 276 F C -0.963 174.821 175.800 -0.028 0.000 1.077 276 F CA -2.225 55.739 58.000 -0.060 0.000 0.944 276 F CB 1.293 40.255 39.000 -0.063 0.000 1.175 276 F HN 0.378 nan 8.300 nan 0.000 0.468 277 P HA 0.003 nan 4.420 nan 0.000 0.225 277 P C -0.021 177.340 177.300 0.101 0.000 1.156 277 P CA 0.910 64.068 63.100 0.097 0.000 0.787 277 P CB 0.258 32.004 31.700 0.076 0.000 0.802 278 T N -5.720 108.911 114.554 0.129 0.000 2.883 278 T HA 0.334 4.679 4.350 -0.008 0.000 0.301 278 T C 0.807 175.543 174.700 0.060 0.000 1.158 278 T CA -0.420 61.735 62.100 0.092 0.000 1.007 278 T CB 1.393 70.317 68.868 0.094 0.000 1.186 278 T HN -0.310 nan 8.240 nan 0.000 0.499 279 T N 0.626 115.200 114.554 0.032 0.000 2.833 279 T HA -0.053 4.292 4.350 -0.008 0.000 0.269 279 T C 1.758 176.432 174.700 -0.044 0.000 1.054 279 T CA 1.430 63.498 62.100 -0.053 0.000 1.135 279 T CB -0.281 68.551 68.868 -0.060 0.000 0.869 279 T HN 0.708 nan 8.240 nan 0.000 0.466 280 K N 0.925 121.406 120.400 0.136 0.000 2.097 280 K HA -0.025 4.291 4.320 -0.008 0.000 0.206 280 K C 2.439 179.124 176.600 0.141 0.000 1.049 280 K CA 1.154 57.606 56.287 0.276 0.000 0.933 280 K CB -0.233 32.441 32.500 0.290 0.000 0.717 280 K HN 0.301 nan 8.250 nan 0.000 0.442 281 A N 1.491 124.341 122.820 0.051 0.000 1.898 281 A HA -0.166 4.150 4.320 -0.008 0.000 0.216 281 A C 2.023 179.405 177.584 -0.336 0.000 1.181 281 A CA 1.574 53.624 52.037 0.023 0.000 0.620 281 A CB -0.399 18.717 19.000 0.192 0.000 0.819 281 A HN 0.347 nan 8.150 nan 0.000 0.442 282 K N -0.167 119.807 120.400 -0.711 0.000 2.026 282 K HA -0.103 4.212 4.320 -0.008 0.000 0.208 282 K C 1.817 178.135 176.600 -0.470 0.000 1.048 282 K CA 1.711 57.232 56.287 -1.276 0.000 0.929 282 K CB -0.280 31.722 32.500 -0.829 0.000 0.713 282 K HN 0.217 nan 8.250 nan 0.000 0.439 283 V N 1.766 121.524 119.914 -0.260 0.000 2.295 283 V HA -0.259 3.856 4.120 -0.008 0.000 0.246 283 V C 2.384 178.538 176.094 0.100 0.000 1.049 283 V CA 1.648 63.884 62.300 -0.107 0.000 1.024 283 V CB -0.405 31.267 31.823 -0.253 0.000 0.648 283 V HN 0.330 nan 8.190 nan 0.000 0.447 284 L N -1.135 120.198 121.223 0.182 0.000 2.042 284 L HA -0.231 4.105 4.340 -0.008 0.000 0.210 284 L C 2.347 179.279 176.870 0.104 0.000 1.076 284 L CA 2.049 56.986 54.840 0.161 0.000 0.749 284 L CB -0.536 41.567 42.059 0.074 0.000 0.893 284 L HN 0.406 nan 8.230 nan 0.000 0.432 285 F N 0.203 120.125 119.950 -0.046 0.000 2.084 285 F HA -0.226 4.296 4.527 -0.008 0.000 0.296 285 F C 2.195 178.022 175.800 0.046 0.000 1.111 285 F CA 1.539 59.551 58.000 0.020 0.000 1.224 285 F CB -0.218 38.805 39.000 0.038 0.000 0.991 285 F HN -0.150 nan 8.300 nan 0.000 0.471 286 L N 0.201 121.514 121.223 0.150 0.000 2.012 286 L HA -0.268 4.067 4.340 -0.008 0.000 0.210 286 L C 2.750 179.616 176.870 -0.007 0.000 1.073 286 L CA 1.909 56.799 54.840 0.082 0.000 0.748 286 L CB -0.870 41.252 42.059 0.106 0.000 0.891 286 L HN 0.330 nan 8.230 nan 0.000 0.431 287 Q N -0.238 119.567 119.800 0.009 0.000 2.050 287 Q HA -0.272 4.063 4.340 -0.008 0.000 0.202 287 Q C 2.234 178.187 176.000 -0.079 0.000 0.980 287 Q CA 1.835 57.629 55.803 -0.015 0.000 0.840 287 Q CB -0.178 28.567 28.738 0.010 0.000 0.898 287 Q HN 0.481 nan 8.270 nan 0.000 0.424 288 Q N 0.213 119.951 119.800 -0.104 0.000 2.061 288 Q HA -0.167 4.168 4.340 -0.008 0.000 0.204 288 Q C 2.050 178.022 176.000 -0.046 0.000 0.984 288 Q CA 2.107 57.854 55.803 -0.094 0.000 0.846 288 Q CB -0.527 28.151 28.738 -0.100 0.000 0.902 288 Q HN 0.304 nan 8.270 nan 0.000 0.421 289 S N -0.023 115.591 115.700 -0.144 0.000 2.370 289 S HA -0.119 4.346 4.470 -0.008 0.000 0.226 289 S C 2.137 176.780 174.600 0.072 0.000 1.033 289 S CA 1.302 59.460 58.200 -0.070 0.000 1.011 289 S CB -0.292 62.791 63.200 -0.195 0.000 0.852 289 S HN 0.470 nan 8.310 nan 0.000 0.457 290 I N 0.107 120.661 120.570 -0.026 0.000 2.202 290 I HA -0.106 4.059 4.170 -0.008 0.000 0.242 290 I C 1.952 178.121 176.117 0.087 0.000 1.091 290 I CA 1.141 62.332 61.300 -0.181 0.000 1.368 290 I CB -0.348 37.529 38.000 -0.206 0.000 1.058 290 I HN 0.276 nan 8.210 nan 0.000 0.410 291 F N 0.841 120.738 119.950 -0.088 0.000 2.146 291 F HA -0.171 4.352 4.527 -0.008 0.000 0.298 291 F C 2.687 178.476 175.800 -0.017 0.000 1.096 291 F CA 1.388 59.362 58.000 -0.044 0.000 1.275 291 F CB -0.791 38.202 39.000 -0.012 0.000 1.008 291 F HN -0.041 nan 8.300 nan 0.000 0.480 292 R N -0.233 120.377 120.500 0.185 0.000 2.073 292 R HA -0.227 4.108 4.340 -0.008 0.000 0.234 292 R C 2.276 178.614 176.300 0.062 0.000 1.134 292 R CA 1.708 57.870 56.100 0.102 0.000 0.952 292 R CB -1.002 29.349 30.300 0.085 0.000 0.850 292 R HN 0.236 nan 8.270 nan 0.000 0.433 293 F N 0.760 120.704 119.950 -0.009 0.000 2.126 293 F HA -0.089 4.433 4.527 -0.008 0.000 0.299 293 F C 1.511 177.237 175.800 -0.123 0.000 1.096 293 F CA 1.536 59.525 58.000 -0.018 0.000 1.255 293 F CB -0.022 39.021 39.000 0.073 0.000 0.997 293 F HN 0.023 nan 8.300 nan 0.000 0.479 294 L N 0.049 121.240 121.223 -0.052 0.000 2.599 294 L HA -0.029 4.307 4.340 -0.008 0.000 0.230 294 L C 0.867 177.456 176.870 -0.467 0.000 1.141 294 L CA 0.793 55.460 54.840 -0.289 0.000 0.877 294 L CB -0.820 41.119 42.059 -0.200 0.000 1.009 294 L HN 0.388 nan 8.230 nan 0.000 0.447 295 N N 0.774 119.331 118.700 -0.238 0.000 2.815 295 N HA -0.183 4.552 4.740 -0.008 0.000 0.248 295 N C -0.270 175.295 175.510 0.091 0.000 1.110 295 N CA -0.180 52.812 53.050 -0.098 0.000 0.699 295 N CB -0.613 37.771 38.487 -0.170 0.000 1.040 295 N HN 0.263 nan 8.380 nan 0.000 0.555 296 I N 1.396 121.986 120.570 0.034 0.000 2.321 296 I HA 0.343 4.508 4.170 -0.008 0.000 0.291 296 I C -1.615 174.607 176.117 0.174 0.000 0.998 296 I CA -1.775 59.549 61.300 0.039 0.000 1.227 296 I CB 1.125 38.900 38.000 -0.374 0.000 1.368 296 I HN 0.006 nan 8.210 nan 0.000 0.466 297 P HA 0.000 nan 4.420 nan 0.000 0.216 297 P CA 0.000 63.196 63.100 0.159 0.000 0.800 297 P CB 0.000 31.767 31.700 0.112 0.000 0.726