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 2wwj_1_A DATA FIRST_RESID 8 DATA SEQUENCE LNPSARIMTF YPTMEEFRNF SRYIAYIESQ GAHRAGLAKV VPPKEWKPRA DATA SEQUENCE SYDDIDDLVI PAPIQQLVTG QSGLFTQYNI QKKAMTVREF RKIANSDKYC DATA SEQUENCE TPRYSEFEEL ERKYWKNLTF NPPIYGADVN GTLYEKHVDE WNIGRLRTIL DATA SEQUENCE DLVEKESGIT IEGVNTPYLY FGMWKTSFAW HTEDMDLYSI NYLHFGEPKS DATA SEQUENCE WYSVPPEHGK RLERLAKGFF PGSAQSCEAF LRHKMTLISP LMLKKYGIPF DATA SEQUENCE DKVTQEAGEF MITFPYGYHA GFNHGFNCAE STNFATRRWI EYGKQAVLCS DATA SEQUENCE CRKDMVKISM DVFVRKFQPE RYKLWKAGKD NTVIDHTLPT PEAAEF 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.830 176.870 -0.067 0.000 1.165 8 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 8 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 9 N N 1.801 120.462 118.700 -0.065 0.000 2.688 9 N HA -0.153 4.591 4.740 0.007 0.000 0.258 9 N C -1.766 173.702 175.510 -0.070 0.000 1.016 9 N CA 0.947 53.949 53.050 -0.079 0.000 0.747 9 N CB 0.108 38.519 38.487 -0.126 0.000 0.895 9 N HN 0.395 nan 8.380 nan 0.000 0.543 10 P HA -0.028 nan 4.420 nan 0.000 0.225 10 P C 1.071 178.362 177.300 -0.015 0.000 1.156 10 P CA 1.134 64.217 63.100 -0.027 0.000 0.787 10 P CB -0.080 31.611 31.700 -0.015 0.000 0.802 11 S N -1.062 114.627 115.700 -0.019 0.000 2.575 11 S HA 0.431 4.905 4.470 0.007 0.000 0.215 11 S C 1.251 175.846 174.600 -0.008 0.000 0.966 11 S CA 0.285 58.480 58.200 -0.008 0.000 0.911 11 S CB -0.912 62.279 63.200 -0.014 0.000 0.780 11 S HN 0.217 nan 8.310 nan 0.000 0.514 12 A N 0.466 123.268 122.820 -0.029 0.000 2.905 12 A HA -0.153 4.171 4.320 0.007 0.000 0.260 12 A C 0.473 178.041 177.584 -0.026 0.000 1.398 12 A CA 0.505 52.521 52.037 -0.035 0.000 0.840 12 A CB -1.965 17.044 19.000 0.014 0.000 1.059 12 A HN 0.410 nan 8.150 nan 0.000 0.647 13 R N -0.373 120.106 120.500 -0.036 0.000 2.641 13 R HA 0.472 4.816 4.340 0.007 0.000 0.269 13 R C 0.602 176.885 176.300 -0.028 0.000 1.074 13 R CA -0.772 55.310 56.100 -0.030 0.000 1.133 13 R CB 0.068 30.344 30.300 -0.040 0.000 1.029 13 R HN 0.587 nan 8.270 nan 0.000 0.488 14 I N 3.840 124.403 120.570 -0.012 0.000 2.533 14 I HA 0.038 4.212 4.170 0.007 0.000 0.284 14 I C 0.789 176.876 176.117 -0.049 0.000 1.109 14 I CA 0.513 61.809 61.300 -0.007 0.000 1.412 14 I CB 0.429 38.433 38.000 0.007 0.000 1.396 14 I HN 0.220 nan 8.210 nan 0.000 0.543 15 M N 5.113 124.681 119.600 -0.053 0.000 2.537 15 M HA 0.439 4.922 4.480 0.007 0.000 0.324 15 M C -0.381 175.752 176.300 -0.278 0.000 1.187 15 M CA -0.453 54.728 55.300 -0.198 0.000 0.993 15 M CB 2.075 34.527 32.600 -0.246 0.000 1.666 15 M HN 0.445 nan 8.290 nan 0.000 0.461 16 T N 1.548 115.821 114.554 -0.468 0.000 2.863 16 T HA 0.741 5.095 4.350 0.007 0.000 0.285 16 T C -1.217 173.118 174.700 -0.608 0.000 1.009 16 T CA -0.455 61.419 62.100 -0.376 0.000 0.989 16 T CB 0.946 69.702 68.868 -0.186 0.000 1.004 16 T HN 0.323 nan 8.240 nan 0.000 0.455 17 F N 1.284 121.207 119.950 -0.044 0.000 2.565 17 F HA 0.511 5.042 4.527 0.006 0.000 0.313 17 F C -0.976 174.738 175.800 -0.144 0.000 1.091 17 F CA -1.107 56.952 58.000 0.098 0.000 0.915 17 F CB 1.680 40.856 39.000 0.293 0.000 1.208 17 F HN 0.496 nan 8.300 nan 0.000 0.453 18 Y N 2.806 123.251 120.300 0.240 0.000 2.863 18 Y HA 0.342 4.896 4.550 0.007 0.000 0.348 18 Y C -2.347 173.558 175.900 0.008 0.000 1.028 18 Y CA -2.981 55.153 58.100 0.058 0.000 1.213 18 Y CB 0.151 38.617 38.460 0.010 0.000 1.120 18 Y HN 0.238 nan 8.280 nan 0.000 0.598 19 P HA 0.065 nan 4.420 nan 0.000 0.271 19 P C 0.271 177.439 177.300 -0.220 0.000 1.220 19 P CA -0.077 62.899 63.100 -0.206 0.000 0.768 19 P CB 1.267 32.505 31.700 -0.769 0.000 0.848 20 T N 0.262 114.746 114.554 -0.117 0.000 2.795 20 T HA 0.011 4.364 4.350 0.007 0.000 0.314 20 T C 1.318 175.948 174.700 -0.116 0.000 1.069 20 T CA -0.482 61.558 62.100 -0.099 0.000 1.071 20 T CB 0.242 69.085 68.868 -0.042 0.000 0.988 20 T HN 0.317 nan 8.240 nan 0.000 0.543 21 M N 0.006 119.559 119.600 -0.079 0.000 2.346 21 M HA -0.040 4.444 4.480 0.007 0.000 0.263 21 M C 1.892 178.223 176.300 0.051 0.000 1.064 21 M CA 1.627 56.910 55.300 -0.028 0.000 1.083 21 M CB -0.942 31.666 32.600 0.015 0.000 1.399 21 M HN 0.882 nan 8.290 nan 0.000 0.435 22 E N -0.792 119.422 120.200 0.023 0.000 2.307 22 E HA -0.070 4.284 4.350 0.007 0.000 0.195 22 E C 1.560 178.180 176.600 0.034 0.000 0.975 22 E CA 0.320 56.744 56.400 0.040 0.000 0.878 22 E CB 0.068 29.787 29.700 0.031 0.000 0.845 22 E HN 0.648 nan 8.360 nan 0.000 0.488 23 E N -0.012 120.185 120.200 -0.006 0.000 2.209 23 E HA -0.187 4.167 4.350 0.007 0.000 0.196 23 E C 1.624 178.192 176.600 -0.054 0.000 0.993 23 E CA 0.823 57.207 56.400 -0.027 0.000 0.819 23 E CB -0.074 29.562 29.700 -0.106 0.000 0.745 23 E HN 0.204 nan 8.360 nan 0.000 0.477 24 F N 1.623 121.402 119.950 -0.285 0.000 2.128 24 F HA -0.033 4.498 4.527 0.006 0.000 0.295 24 F C 2.156 177.948 175.800 -0.013 0.000 1.100 24 F CA 1.115 58.920 58.000 -0.326 0.000 1.260 24 F CB -0.019 38.705 39.000 -0.461 0.000 1.009 24 F HN -0.208 nan 8.300 nan 0.000 0.476 25 R N -0.216 120.323 120.500 0.065 0.000 2.133 25 R HA -0.227 4.117 4.340 0.007 0.000 0.247 25 R C 0.367 176.669 176.300 0.003 0.000 1.151 25 R CA 1.404 57.525 56.100 0.035 0.000 0.971 25 R CB -0.958 29.381 30.300 0.064 0.000 0.866 25 R HN 0.209 nan 8.270 nan 0.000 0.447 26 N N 0.378 119.087 118.700 0.015 0.000 2.501 26 N HA -0.016 4.728 4.740 0.007 0.000 0.245 26 N C 0.181 175.661 175.510 -0.050 0.000 0.974 26 N CA -0.277 52.768 53.050 -0.009 0.000 0.941 26 N CB 0.526 39.021 38.487 0.013 0.000 1.122 26 N HN -0.089 nan 8.380 nan 0.000 0.507 27 F N 3.532 123.270 119.950 -0.353 0.000 2.031 27 F HA -0.110 4.421 4.527 0.007 0.000 0.295 27 F C 2.003 177.499 175.800 -0.507 0.000 1.133 27 F CA 1.619 59.212 58.000 -0.678 0.000 1.188 27 F CB -0.467 37.890 39.000 -1.071 0.000 0.974 27 F HN 0.479 nan 8.300 nan 0.000 0.473 28 S N 0.610 116.064 115.700 -0.410 0.000 2.392 28 S HA -0.268 4.206 4.470 0.007 0.000 0.232 28 S C 1.996 176.417 174.600 -0.297 0.000 1.041 28 S CA 1.700 59.655 58.200 -0.408 0.000 1.026 28 S CB -0.529 62.569 63.200 -0.170 0.000 0.845 28 S HN 0.418 nan 8.310 nan 0.000 0.465 29 R N -1.018 119.397 120.500 -0.142 0.000 2.161 29 R HA 0.062 4.406 4.340 0.007 0.000 0.213 29 R C 2.005 178.328 176.300 0.039 0.000 1.055 29 R CA 0.686 56.814 56.100 0.045 0.000 0.996 29 R CB -0.247 30.145 30.300 0.152 0.000 0.901 29 R HN 0.441 nan 8.270 nan 0.000 0.456 30 Y N 1.351 121.526 120.300 -0.210 0.000 2.314 30 Y HA -0.130 4.424 4.550 0.006 0.000 0.293 30 Y C 1.999 177.738 175.900 -0.269 0.000 1.129 30 Y CA 0.963 58.951 58.100 -0.186 0.000 1.201 30 Y CB 0.095 38.527 38.460 -0.047 0.000 0.999 30 Y HN -0.101 nan 8.280 nan 0.000 0.541 31 I N -0.128 120.151 120.570 -0.484 0.000 2.179 31 I HA -0.281 3.893 4.170 0.007 0.000 0.242 31 I C 2.626 178.575 176.117 -0.281 0.000 1.088 31 I CA 1.516 62.547 61.300 -0.449 0.000 1.357 31 I CB -1.955 35.697 38.000 -0.581 0.000 1.051 31 I HN 0.253 nan 8.210 nan 0.000 0.409 32 A N 0.311 123.009 122.820 -0.203 0.000 1.940 32 A HA -0.290 4.034 4.320 0.007 0.000 0.219 32 A C 2.380 179.844 177.584 -0.200 0.000 1.176 32 A CA 1.673 53.662 52.037 -0.079 0.000 0.631 32 A CB -1.187 17.868 19.000 0.092 0.000 0.814 32 A HN 0.503 nan 8.150 nan 0.000 0.446 33 Y N 1.511 121.451 120.300 -0.600 0.000 2.070 33 Y HA -0.276 4.278 4.550 0.006 0.000 0.280 33 Y C 2.144 177.592 175.900 -0.753 0.000 1.148 33 Y CA 2.215 59.658 58.100 -1.095 0.000 1.125 33 Y CB -0.419 37.231 38.460 -1.351 0.000 0.975 33 Y HN 0.438 nan 8.280 nan 0.000 0.492 34 I N -1.364 118.626 120.570 -0.967 0.000 2.286 34 I HA -0.209 3.965 4.170 0.007 0.000 0.248 34 I C 1.844 177.717 176.117 -0.407 0.000 1.115 34 I CA 1.977 62.709 61.300 -0.946 0.000 1.392 34 I CB -0.679 36.706 38.000 -1.026 0.000 1.065 34 I HN 0.306 nan 8.210 nan 0.000 0.418 35 E N 1.869 121.929 120.200 -0.233 0.000 2.110 35 E HA -0.200 4.154 4.350 0.007 0.000 0.193 35 E C 2.431 178.984 176.600 -0.078 0.000 0.988 35 E CA 1.842 58.195 56.400 -0.079 0.000 0.804 35 E CB -0.168 29.394 29.700 -0.230 0.000 0.745 35 E HN 0.770 nan 8.360 nan 0.000 0.458 36 S N 0.798 116.365 115.700 -0.222 0.000 2.442 36 S HA -0.130 4.344 4.470 0.007 0.000 0.236 36 S C 1.722 176.212 174.600 -0.183 0.000 1.007 36 S CA 0.722 58.831 58.200 -0.153 0.000 0.965 36 S CB 0.031 63.160 63.200 -0.118 0.000 0.773 36 S HN 0.115 nan 8.310 nan 0.000 0.504 37 Q N 0.557 120.162 119.800 -0.325 0.000 2.365 37 Q HA 0.271 4.614 4.340 0.007 0.000 0.203 37 Q C 1.493 177.454 176.000 -0.065 0.000 0.929 37 Q CA 0.649 56.329 55.803 -0.204 0.000 0.948 37 Q CB 0.069 28.656 28.738 -0.251 0.000 1.043 37 Q HN 0.820 nan 8.270 nan 0.000 0.505 38 G N 0.280 109.052 108.800 -0.047 0.000 2.195 38 G HA2 -0.386 3.577 3.960 0.007 0.000 0.246 38 G HA3 -0.386 3.577 3.960 0.007 0.000 0.246 38 G C 1.116 175.845 174.900 -0.284 0.000 0.984 38 G CA 0.650 45.658 45.100 -0.154 0.000 0.633 38 G HN 0.487 nan 8.290 nan 0.000 0.525 39 A N 1.226 123.992 122.820 -0.091 0.000 1.892 39 A HA -0.142 4.182 4.320 0.007 0.000 0.218 39 A C 2.080 179.335 177.584 -0.548 0.000 1.188 39 A CA 2.467 54.449 52.037 -0.091 0.000 0.631 39 A CB -1.002 18.133 19.000 0.225 0.000 0.822 39 A HN 1.323 nan 8.150 nan 0.000 0.447 40 H N -0.398 118.093 119.070 -0.965 0.000 2.492 40 H HA -0.097 4.463 4.556 0.006 0.000 0.296 40 H C 1.756 176.671 175.328 -0.689 0.000 1.095 40 H CA 1.437 56.512 56.048 -1.623 0.000 1.281 40 H CB -0.597 28.568 29.762 -0.995 0.000 1.374 40 H HN 0.584 nan 8.280 nan 0.000 0.545 41 R N 0.620 120.658 120.500 -0.770 0.000 2.189 41 R HA 0.132 4.475 4.340 0.007 0.000 0.218 41 R C 2.433 178.618 176.300 -0.190 0.000 1.074 41 R CA 0.834 56.689 56.100 -0.408 0.000 0.991 41 R CB 0.009 30.079 30.300 -0.383 0.000 0.883 41 R HN 0.396 nan 8.270 nan 0.000 0.457 42 A N 0.141 122.857 122.820 -0.173 0.000 2.119 42 A HA 0.153 4.477 4.320 0.007 0.000 0.216 42 A C 1.743 179.366 177.584 0.066 0.000 1.152 42 A CA 1.090 53.114 52.037 -0.022 0.000 0.708 42 A CB -0.191 18.808 19.000 -0.002 0.000 0.805 42 A HN 0.444 nan 8.150 nan 0.000 0.460 43 G N -2.423 106.403 108.800 0.043 0.000 2.253 43 G HA2 -0.159 3.805 3.960 0.007 0.000 0.251 43 G HA3 -0.159 3.805 3.960 0.007 0.000 0.251 43 G C -0.002 175.124 174.900 0.377 0.000 0.998 43 G CA 0.615 45.840 45.100 0.208 0.000 0.621 43 G HN 1.374 nan 8.290 nan 0.000 0.524 44 L N -0.090 121.326 121.223 0.322 0.000 2.513 44 L HA 0.894 5.238 4.340 0.007 0.000 0.261 44 L C -0.514 176.485 176.870 0.214 0.000 0.945 44 L CA -0.002 54.947 54.840 0.181 0.000 0.848 44 L CB 1.810 43.892 42.059 0.038 0.000 1.334 44 L HN 1.372 nan 8.230 nan 0.000 0.407 45 A N 3.819 126.748 122.820 0.181 0.000 2.556 45 A HA 0.778 5.101 4.320 0.007 0.000 0.294 45 A C -1.659 175.976 177.584 0.085 0.000 1.091 45 A CA -0.732 51.431 52.037 0.211 0.000 0.704 45 A CB 1.794 21.088 19.000 0.491 0.000 1.300 45 A HN 0.665 nan 8.150 nan 0.000 0.406 46 K N 0.991 121.445 120.400 0.089 0.000 2.221 46 K HA 0.686 5.010 4.320 0.007 0.000 0.258 46 K C -1.729 174.965 176.600 0.157 0.000 0.944 46 K CA -0.411 55.899 56.287 0.039 0.000 0.823 46 K CB 1.699 34.151 32.500 -0.079 0.000 1.113 46 K HN 0.449 nan 8.250 nan 0.000 0.431 47 V N 4.374 124.393 119.914 0.175 0.000 2.407 47 V HA 0.229 4.353 4.120 0.007 0.000 0.291 47 V C -0.509 175.587 176.094 0.004 0.000 1.018 47 V CA -1.030 61.362 62.300 0.154 0.000 0.842 47 V CB 1.588 33.552 31.823 0.234 0.000 0.996 47 V HN 0.535 nan 8.190 nan 0.000 0.426 48 V N 8.285 128.049 119.914 -0.251 0.000 2.408 48 V HA 0.280 4.404 4.120 0.007 0.000 0.267 48 V C -1.662 174.270 176.094 -0.269 0.000 1.047 48 V CA -1.372 60.765 62.300 -0.272 0.000 0.937 48 V CB 1.099 32.621 31.823 -0.500 0.000 0.999 48 V HN 0.699 nan 8.190 nan 0.000 0.472 49 P HA 0.277 nan 4.420 nan 0.000 0.273 49 P C -2.711 174.318 177.300 -0.452 0.000 1.250 49 P CA -1.722 60.986 63.100 -0.654 0.000 0.793 49 P CB 0.004 31.521 31.700 -0.305 0.000 1.011 50 P HA 0.163 nan 4.420 nan 0.000 0.279 50 P C 0.805 178.058 177.300 -0.079 0.000 1.239 50 P CA -0.323 62.618 63.100 -0.265 0.000 0.789 50 P CB 0.902 32.427 31.700 -0.292 0.000 0.933 51 K N 2.298 122.687 120.400 -0.019 0.000 2.293 51 K HA -0.183 4.141 4.320 0.007 0.000 0.204 51 K C 1.364 177.985 176.600 0.035 0.000 1.045 51 K CA 1.470 57.770 56.287 0.022 0.000 0.933 51 K CB 0.174 32.685 32.500 0.020 0.000 0.736 51 K HN 0.513 nan 8.250 nan 0.000 0.463 52 E N -0.612 119.609 120.200 0.035 0.000 2.463 52 E HA -0.082 4.272 4.350 0.007 0.000 0.193 52 E C -0.166 176.483 176.600 0.083 0.000 1.041 52 E CA -0.334 56.091 56.400 0.041 0.000 0.879 52 E CB -0.363 29.355 29.700 0.031 0.000 0.997 52 E HN 0.248 nan 8.360 nan 0.000 0.478 53 W N 2.239 123.499 121.300 -0.067 0.000 2.316 53 W HA 0.442 5.106 4.660 0.006 0.000 0.321 53 W C -0.372 176.150 176.519 0.005 0.000 1.203 53 W CA -0.291 57.037 57.345 -0.028 0.000 1.214 53 W CB 0.769 30.182 29.460 -0.079 0.000 1.169 53 W HN -0.245 nan 8.180 nan 0.000 0.561 54 K N 6.380 126.110 120.400 -1.117 0.000 2.570 54 K HA 0.149 4.473 4.320 0.007 0.000 0.256 54 K C -2.238 173.653 176.600 -1.182 0.000 0.939 54 K CA -1.213 54.460 56.287 -1.022 0.000 0.833 54 K CB 2.536 34.787 32.500 -0.415 0.000 1.318 54 K HN 0.211 nan 8.250 nan 0.000 0.433 55 P HA 0.119 nan 4.420 nan 0.000 0.245 55 P C -0.562 176.502 177.300 -0.394 0.000 1.199 55 P CA 0.154 62.802 63.100 -0.754 0.000 0.807 55 P CB 0.725 31.821 31.700 -1.007 0.000 1.002 56 R N -1.170 119.110 120.500 -0.367 0.000 2.561 56 R HA 0.571 4.915 4.340 0.007 0.000 0.266 56 R C 0.421 176.507 176.300 -0.356 0.000 1.091 56 R CA -0.229 55.659 56.100 -0.354 0.000 0.927 56 R CB 1.450 31.440 30.300 -0.516 0.000 1.240 56 R HN -0.196 nan 8.270 nan 0.000 0.449 57 A N 1.718 124.368 122.820 -0.283 0.000 1.855 57 A HA 0.019 4.343 4.320 0.007 0.000 0.215 57 A C 0.547 177.984 177.584 -0.245 0.000 1.191 57 A CA 1.713 53.622 52.037 -0.213 0.000 0.613 57 A CB -0.120 18.795 19.000 -0.142 0.000 0.829 57 A HN 0.677 nan 8.150 nan 0.000 0.442 58 S N -3.717 111.788 115.700 -0.324 0.000 2.579 58 S HA 0.600 5.074 4.470 0.007 0.000 0.272 58 S C -0.522 173.828 174.600 -0.417 0.000 1.141 58 S CA -0.523 57.492 58.200 -0.309 0.000 0.843 58 S CB 0.512 63.637 63.200 -0.124 0.000 1.122 58 S HN 0.246 nan 8.310 nan 0.000 0.468 59 Y N 0.430 120.683 120.300 -0.078 0.000 2.507 59 Y HA 0.282 4.836 4.550 0.006 0.000 0.254 59 Y C 1.111 176.949 175.900 -0.103 0.000 1.171 59 Y CA -0.487 57.552 58.100 -0.103 0.000 1.238 59 Y CB 0.176 38.495 38.460 -0.235 0.000 1.148 59 Y HN 0.590 nan 8.280 nan 0.000 0.525 60 D N 0.589 121.000 120.400 0.018 0.000 2.265 60 D HA -0.154 4.490 4.640 0.007 0.000 0.208 60 D C 1.124 177.430 176.300 0.009 0.000 0.977 60 D CA 1.521 55.523 54.000 0.003 0.000 0.871 60 D CB -0.116 40.676 40.800 -0.013 0.000 0.925 60 D HN 0.547 nan 8.370 nan 0.000 0.485 61 D N -0.171 120.236 120.400 0.011 0.000 2.363 61 D HA -0.008 4.636 4.640 0.007 0.000 0.214 61 D C 1.682 178.000 176.300 0.029 0.000 1.093 61 D CA -0.082 53.923 54.000 0.009 0.000 0.837 61 D CB -0.577 40.217 40.800 -0.011 0.000 0.948 61 D HN 0.409 nan 8.370 nan 0.000 0.507 62 I N -3.263 117.344 120.570 0.061 0.000 3.956 62 I HA 0.206 4.380 4.170 0.007 0.000 0.333 62 I C 0.496 176.644 176.117 0.052 0.000 1.302 62 I CA -0.178 61.169 61.300 0.079 0.000 1.122 62 I CB 0.191 38.288 38.000 0.161 0.000 1.013 62 I HN -0.395 nan 8.210 nan 0.000 0.405 63 D N 2.509 122.932 120.400 0.039 0.000 2.280 63 D HA -0.214 4.430 4.640 0.007 0.000 0.206 63 D C 1.217 177.517 176.300 -0.001 0.000 0.988 63 D CA 1.581 55.594 54.000 0.020 0.000 0.886 63 D CB -0.171 40.636 40.800 0.012 0.000 0.914 63 D HN 0.553 nan 8.370 nan 0.000 0.473 64 D N -0.928 119.473 120.400 0.001 0.000 2.348 64 D HA 0.040 4.683 4.640 0.007 0.000 0.211 64 D C 0.390 176.682 176.300 -0.012 0.000 0.998 64 D CA -0.218 53.779 54.000 -0.006 0.000 0.873 64 D CB 0.287 41.086 40.800 -0.001 0.000 0.925 64 D HN 0.057 nan 8.370 nan 0.000 0.524 65 L N 1.437 122.653 121.223 -0.012 0.000 2.525 65 L HA 0.057 4.401 4.340 0.007 0.000 0.278 65 L C -0.425 176.414 176.870 -0.051 0.000 1.218 65 L CA 0.132 54.963 54.840 -0.015 0.000 0.878 65 L CB 0.677 42.746 42.059 0.017 0.000 1.127 65 L HN -0.218 nan 8.230 nan 0.000 0.492 66 V N 7.072 126.969 119.914 -0.029 0.000 2.546 66 V HA 0.225 4.349 4.120 0.007 0.000 0.284 66 V C 0.487 176.554 176.094 -0.045 0.000 1.050 66 V CA -0.199 62.079 62.300 -0.036 0.000 0.981 66 V CB 1.149 32.963 31.823 -0.016 0.000 0.990 66 V HN 0.576 nan 8.190 nan 0.000 0.474 67 I N 7.305 127.837 120.570 -0.063 0.000 2.377 67 I HA 0.254 4.428 4.170 0.007 0.000 0.282 67 I C -1.505 174.591 176.117 -0.035 0.000 1.091 67 I CA -1.639 59.626 61.300 -0.058 0.000 1.207 67 I CB 1.554 39.497 38.000 -0.095 0.000 1.429 67 I HN 0.506 nan 8.210 nan 0.000 0.491 68 P HA -0.149 nan 4.420 nan 0.000 0.218 68 P C 0.434 177.722 177.300 -0.019 0.000 1.146 68 P CA 0.907 63.994 63.100 -0.022 0.000 0.813 68 P CB 0.342 32.028 31.700 -0.024 0.000 0.778 69 A N -1.994 120.806 122.820 -0.033 0.000 3.453 69 A HA 0.445 4.769 4.320 0.007 0.000 0.262 69 A C -2.713 174.861 177.584 -0.017 0.000 1.026 69 A CA -1.081 50.942 52.037 -0.023 0.000 0.938 69 A CB -0.065 18.913 19.000 -0.036 0.000 1.246 69 A HN -0.012 nan 8.150 nan 0.000 0.546 70 P HA 0.470 nan 4.420 nan 0.000 0.271 70 P C -0.275 177.066 177.300 0.069 0.000 1.233 70 P CA 0.036 63.170 63.100 0.057 0.000 0.789 70 P CB 0.623 32.398 31.700 0.125 0.000 0.951 71 I N -2.635 117.999 120.570 0.108 0.000 2.545 71 I HA 0.520 4.694 4.170 0.007 0.000 0.292 71 I C -0.571 175.628 176.117 0.137 0.000 1.040 71 I CA -1.213 60.151 61.300 0.107 0.000 1.068 71 I CB 2.248 40.307 38.000 0.098 0.000 1.251 71 I HN 0.182 nan 8.210 nan 0.000 0.424 72 Q N 4.624 124.489 119.800 0.108 0.000 2.257 72 Q HA 0.373 4.717 4.340 0.007 0.000 0.255 72 Q C -1.100 174.962 176.000 0.104 0.000 0.920 72 Q CA -0.579 55.286 55.803 0.103 0.000 0.927 72 Q CB 1.366 30.155 28.738 0.084 0.000 1.229 72 Q HN 0.718 nan 8.270 nan 0.000 0.433 73 Q N 4.034 123.890 119.800 0.094 0.000 2.421 73 Q HA 0.292 4.635 4.340 0.007 0.000 0.242 73 Q C -1.023 175.013 176.000 0.061 0.000 1.024 73 Q CA -0.297 55.553 55.803 0.078 0.000 0.891 73 Q CB 0.930 29.693 28.738 0.042 0.000 1.222 73 Q HN 0.545 nan 8.270 nan 0.000 0.483 74 L N 2.986 124.270 121.223 0.102 0.000 2.290 74 L HA 0.314 4.657 4.340 0.007 0.000 0.284 74 L C -0.497 176.455 176.870 0.137 0.000 1.078 74 L CA -0.475 54.427 54.840 0.103 0.000 0.815 74 L CB 1.111 43.237 42.059 0.113 0.000 1.162 74 L HN 0.287 nan 8.230 nan 0.000 0.435 75 V N 2.304 122.249 119.914 0.052 0.000 2.417 75 V HA 0.509 4.633 4.120 0.007 0.000 0.291 75 V C 0.053 176.211 176.094 0.107 0.000 1.024 75 V CA -0.503 61.824 62.300 0.045 0.000 0.861 75 V CB 1.718 33.440 31.823 -0.169 0.000 0.985 75 V HN 0.743 nan 8.190 nan 0.000 0.436 76 T N 3.068 117.769 114.554 0.246 0.000 2.848 76 T HA 0.845 5.198 4.350 0.007 0.000 0.285 76 T C -0.176 174.732 174.700 0.347 0.000 0.995 76 T CA 0.481 62.736 62.100 0.258 0.000 0.970 76 T CB 1.183 70.192 68.868 0.234 0.000 0.976 76 T HN 1.481 nan 8.240 nan 0.000 0.441 77 G N 2.990 111.964 108.800 0.289 0.000 2.368 77 G HA2 0.478 4.442 3.960 0.007 0.000 0.302 77 G HA3 0.478 4.442 3.960 0.007 0.000 0.302 77 G C -1.938 172.926 174.900 -0.061 0.000 1.329 77 G CA -0.248 44.897 45.100 0.075 0.000 0.935 77 G HN 0.980 nan 8.290 nan 0.000 0.590 78 Q N -2.023 117.515 119.800 -0.436 0.000 2.687 78 Q HA 0.678 5.022 4.340 0.007 0.000 0.295 78 Q C -0.036 175.701 176.000 -0.438 0.000 0.920 78 Q CA -0.290 55.345 55.803 -0.281 0.000 0.766 78 Q CB 1.101 29.775 28.738 -0.106 0.000 1.467 78 Q HN 1.779 nan 8.270 nan 0.000 0.415 79 S N -0.424 115.125 115.700 -0.252 0.000 3.587 79 S HA -0.172 4.302 4.470 0.007 0.000 0.337 79 S C 0.940 175.316 174.600 -0.373 0.000 1.119 79 S CA 1.549 59.594 58.200 -0.258 0.000 0.976 79 S CB -1.879 61.164 63.200 -0.262 0.000 0.922 79 S HN 1.888 nan 8.310 nan 0.000 0.503 80 G N -0.604 107.963 108.800 -0.389 0.000 2.166 80 G HA2 -0.307 3.657 3.960 0.007 0.000 0.260 80 G HA3 -0.307 3.657 3.960 0.007 0.000 0.260 80 G C -0.111 174.473 174.900 -0.526 0.000 0.986 80 G CA 0.634 45.535 45.100 -0.331 0.000 0.683 80 G HN 0.771 nan 8.290 nan 0.000 0.527 81 L N -0.520 120.177 121.223 -0.875 0.000 2.333 81 L HA 0.824 5.168 4.340 0.007 0.000 0.280 81 L C -0.349 176.157 176.870 -0.606 0.000 1.004 81 L CA -1.014 53.485 54.840 -0.568 0.000 0.820 81 L CB 1.330 42.994 42.059 -0.658 0.000 1.247 81 L HN 0.024 nan 8.230 nan 0.000 0.416 82 F N -0.109 120.039 119.950 0.330 0.000 2.613 82 F HA 0.582 5.113 4.527 0.006 0.000 0.310 82 F C 0.086 176.004 175.800 0.197 0.000 1.085 82 F CA -0.709 57.431 58.000 0.233 0.000 0.945 82 F CB 2.522 41.600 39.000 0.129 0.000 1.298 82 F HN 0.177 nan 8.300 nan 0.000 0.455 83 T N 1.122 115.872 114.554 0.327 0.000 2.841 83 T HA 0.352 4.706 4.350 0.007 0.000 0.283 83 T C -1.124 173.621 174.700 0.075 0.000 1.000 83 T CA -0.703 61.450 62.100 0.088 0.000 0.977 83 T CB 1.700 70.585 68.868 0.028 0.000 0.979 83 T HN 0.562 nan 8.240 nan 0.000 0.446 84 Q N 2.216 121.975 119.800 -0.069 0.000 2.271 84 Q HA 0.482 4.826 4.340 0.007 0.000 0.258 84 Q C -1.644 174.266 176.000 -0.150 0.000 0.936 84 Q CA -0.646 55.143 55.803 -0.022 0.000 0.909 84 Q CB 0.788 29.520 28.738 -0.010 0.000 1.253 84 Q HN 0.632 nan 8.270 nan 0.000 0.440 85 Y N 1.953 122.282 120.300 0.048 0.000 2.409 85 Y HA 0.385 4.939 4.550 0.006 0.000 0.339 85 Y C -0.298 175.631 175.900 0.049 0.000 1.033 85 Y CA -1.047 57.083 58.100 0.050 0.000 1.094 85 Y CB 1.625 40.113 38.460 0.047 0.000 1.210 85 Y HN 0.594 nan 8.280 nan 0.000 0.456 86 N N 3.043 121.846 118.700 0.171 0.000 2.426 86 N HA 0.298 5.042 4.740 0.007 0.000 0.257 86 N C -1.155 174.426 175.510 0.119 0.000 1.002 86 N CA -0.384 52.741 53.050 0.125 0.000 0.942 86 N CB 0.976 39.517 38.487 0.091 0.000 1.112 86 N HN 0.377 nan 8.380 nan 0.000 0.499 87 I N 1.478 122.112 120.570 0.106 0.000 2.315 87 I HA 0.176 4.350 4.170 0.007 0.000 0.291 87 I C 0.838 176.998 176.117 0.072 0.000 1.006 87 I CA -0.638 60.712 61.300 0.083 0.000 1.265 87 I CB 0.571 38.616 38.000 0.074 0.000 1.387 87 I HN 0.353 nan 8.210 nan 0.000 0.475 88 Q N 6.291 126.127 119.800 0.059 0.000 2.293 88 Q HA 0.176 4.520 4.340 0.007 0.000 0.263 88 Q C -0.506 175.520 176.000 0.043 0.000 1.002 88 Q CA -0.326 55.505 55.803 0.047 0.000 0.910 88 Q CB 0.855 29.614 28.738 0.036 0.000 1.185 88 Q HN 0.386 nan 8.270 nan 0.000 0.401 89 K N 2.544 122.971 120.400 0.045 0.000 2.240 89 K HA 0.381 4.705 4.320 0.007 0.000 0.237 89 K C -0.502 176.118 176.600 0.033 0.000 1.027 89 K CA -0.894 55.417 56.287 0.041 0.000 0.937 89 K CB 0.512 33.042 32.500 0.050 0.000 1.171 89 K HN 0.352 nan 8.250 nan 0.000 0.479 90 K N 0.821 121.238 120.400 0.029 0.000 2.295 90 K HA 0.233 4.556 4.320 0.007 0.000 0.270 90 K C -0.064 176.549 176.600 0.023 0.000 1.011 90 K CA -0.038 56.262 56.287 0.022 0.000 0.953 90 K CB 0.378 32.889 32.500 0.018 0.000 0.956 90 K HN 0.715 nan 8.250 nan 0.000 0.477 91 A N 2.770 125.599 122.820 0.015 0.000 2.507 91 A HA 0.419 4.743 4.320 0.007 0.000 0.235 91 A C 0.067 177.659 177.584 0.013 0.000 1.070 91 A CA 0.338 52.381 52.037 0.010 0.000 0.768 91 A CB -0.417 18.584 19.000 0.003 0.000 1.011 91 A HN 0.786 nan 8.150 nan 0.000 0.502 92 M N 0.219 119.825 119.600 0.010 0.000 2.562 92 M HA 0.577 5.061 4.480 0.007 0.000 0.281 92 M C -0.352 175.942 176.300 -0.009 0.000 1.195 92 M CA -0.293 55.016 55.300 0.014 0.000 0.888 92 M CB 1.557 34.184 32.600 0.045 0.000 1.731 92 M HN 0.816 nan 8.290 nan 0.000 0.493 93 T N -0.703 113.843 114.554 -0.014 0.000 2.862 93 T HA 0.522 4.876 4.350 0.007 0.000 0.276 93 T C 0.888 175.553 174.700 -0.059 0.000 0.974 93 T CA -0.568 61.506 62.100 -0.044 0.000 0.966 93 T CB 1.342 70.194 68.868 -0.027 0.000 1.072 93 T HN 0.549 nan 8.240 nan 0.000 0.538 94 V N 1.119 120.961 119.914 -0.119 0.000 2.343 94 V HA -0.087 4.037 4.120 0.007 0.000 0.247 94 V C 3.036 179.137 176.094 0.012 0.000 1.051 94 V CA 2.027 64.244 62.300 -0.139 0.000 1.036 94 V CB -0.977 30.733 31.823 -0.189 0.000 0.654 94 V HN 0.915 nan 8.190 nan 0.000 0.451 95 R N -0.038 120.458 120.500 -0.007 0.000 2.096 95 R HA -0.215 4.129 4.340 0.007 0.000 0.235 95 R C 2.265 178.545 176.300 -0.033 0.000 1.127 95 R CA 1.971 58.058 56.100 -0.021 0.000 0.968 95 R CB -0.130 30.158 30.300 -0.020 0.000 0.861 95 R HN 0.629 nan 8.270 nan 0.000 0.440 96 E N -0.364 119.830 120.200 -0.010 0.000 2.031 96 E HA -0.220 4.134 4.350 0.007 0.000 0.193 96 E C 1.665 178.253 176.600 -0.020 0.000 0.994 96 E CA 1.713 58.103 56.400 -0.016 0.000 0.800 96 E CB -0.296 29.404 29.700 -0.000 0.000 0.752 96 E HN 0.296 nan 8.360 nan 0.000 0.447 97 F N 1.585 121.481 119.950 -0.089 0.000 2.091 97 F HA -0.248 4.282 4.527 0.006 0.000 0.299 97 F C 2.433 178.165 175.800 -0.113 0.000 1.103 97 F CA 1.593 59.557 58.000 -0.060 0.000 1.228 97 F CB 0.067 39.063 39.000 -0.007 0.000 0.984 97 F HN -0.160 nan 8.300 nan 0.000 0.477 98 R N 0.590 121.064 120.500 -0.043 0.000 2.096 98 R HA -0.185 4.159 4.340 0.007 0.000 0.235 98 R C 2.255 178.343 176.300 -0.354 0.000 1.127 98 R CA 1.697 57.498 56.100 -0.499 0.000 0.968 98 R CB -0.247 29.619 30.300 -0.723 0.000 0.861 98 R HN 0.304 nan 8.270 nan 0.000 0.440 99 K N 0.091 120.363 120.400 -0.213 0.000 2.026 99 K HA -0.112 4.212 4.320 0.007 0.000 0.208 99 K C 2.097 178.612 176.600 -0.143 0.000 1.048 99 K CA 1.654 57.853 56.287 -0.147 0.000 0.929 99 K CB -0.120 32.325 32.500 -0.092 0.000 0.713 99 K HN 0.169 nan 8.250 nan 0.000 0.439 100 I N 0.694 121.139 120.570 -0.208 0.000 2.179 100 I HA -0.269 3.905 4.170 0.007 0.000 0.242 100 I C 2.436 178.417 176.117 -0.226 0.000 1.088 100 I CA 1.121 62.283 61.300 -0.231 0.000 1.357 100 I CB -0.428 37.335 38.000 -0.395 0.000 1.051 100 I HN 0.148 nan 8.210 nan 0.000 0.409 101 A N 0.962 123.562 122.820 -0.367 0.000 1.948 101 A HA -0.230 4.094 4.320 0.007 0.000 0.220 101 A C 1.979 179.578 177.584 0.025 0.000 1.177 101 A CA 2.223 54.165 52.037 -0.159 0.000 0.636 101 A CB -0.578 18.386 19.000 -0.060 0.000 0.815 101 A HN 0.446 nan 8.150 nan 0.000 0.449 102 N N -0.242 118.433 118.700 -0.041 0.000 2.325 102 N HA 0.029 4.773 4.740 0.007 0.000 0.182 102 N C 0.683 176.208 175.510 0.026 0.000 1.088 102 N CA 0.734 53.788 53.050 0.007 0.000 0.879 102 N CB -0.107 38.353 38.487 -0.045 0.000 0.983 102 N HN 0.552 nan 8.380 nan 0.000 0.471 103 S N 0.457 116.179 115.700 0.036 0.000 2.558 103 S HA -0.016 4.458 4.470 0.007 0.000 0.287 103 S C 0.739 175.378 174.600 0.065 0.000 1.321 103 S CA -0.132 58.103 58.200 0.058 0.000 1.048 103 S CB 0.768 64.026 63.200 0.097 0.000 0.844 103 S HN 0.057 nan 8.310 nan 0.000 0.512 104 D N 1.255 121.671 120.400 0.027 0.000 2.221 104 D HA -0.099 4.545 4.640 0.007 0.000 0.204 104 D C 1.787 178.074 176.300 -0.022 0.000 0.982 104 D CA 1.394 55.395 54.000 0.002 0.000 0.857 104 D CB -0.042 40.750 40.800 -0.013 0.000 0.934 104 D HN 0.714 nan 8.370 nan 0.000 0.475 105 K N -0.577 119.800 120.400 -0.038 0.000 2.057 105 K HA -0.119 4.205 4.320 0.007 0.000 0.206 105 K C 0.744 177.161 176.600 -0.304 0.000 1.050 105 K CA 1.075 57.234 56.287 -0.214 0.000 0.935 105 K CB 0.050 32.375 32.500 -0.291 0.000 0.715 105 K HN 0.277 nan 8.250 nan 0.000 0.439 106 Y N -0.453 119.879 120.300 0.054 0.000 2.531 106 Y HA 0.127 4.681 4.550 0.006 0.000 0.249 106 Y C 0.621 176.631 175.900 0.183 0.000 1.168 106 Y CA -1.021 57.145 58.100 0.110 0.000 1.226 106 Y CB 0.330 38.815 38.460 0.042 0.000 1.177 106 Y HN 0.172 nan 8.280 nan 0.000 0.527 107 C N -0.942 118.479 119.300 0.202 0.000 2.325 107 C HA 0.598 5.061 4.460 0.007 0.000 0.370 107 C C 0.881 175.837 174.990 -0.055 0.000 1.217 107 C CA -0.828 58.279 59.018 0.147 0.000 2.254 107 C CB 0.477 28.270 27.740 0.088 0.000 2.282 107 C HN 0.277 nan 8.230 nan 0.000 0.564 108 T N 3.862 118.350 114.554 -0.110 0.000 2.829 108 T HA 0.277 4.631 4.350 0.007 0.000 0.293 108 T C -1.804 172.631 174.700 -0.442 0.000 0.970 108 T CA 0.118 61.934 62.100 -0.474 0.000 1.168 108 T CB -0.412 68.376 68.868 -0.134 0.000 0.911 108 T HN 0.736 nan 8.240 nan 0.000 0.535 109 P HA 0.147 nan 4.420 nan 0.000 0.270 109 P C 0.043 177.268 177.300 -0.125 0.000 1.227 109 P CA -0.420 62.472 63.100 -0.347 0.000 0.788 109 P CB 0.734 32.202 31.700 -0.387 0.000 0.926 110 R N 0.654 121.136 120.500 -0.031 0.000 2.490 110 R HA 0.473 4.817 4.340 0.007 0.000 0.278 110 R C -0.435 175.942 176.300 0.128 0.000 1.069 110 R CA -0.141 55.982 56.100 0.039 0.000 1.080 110 R CB 0.379 30.668 30.300 -0.020 0.000 1.030 110 R HN 0.631 nan 8.270 nan 0.000 0.491 111 Y N -2.007 118.253 120.300 -0.067 0.000 2.565 111 Y HA 0.338 4.892 4.550 0.007 0.000 0.330 111 Y C -0.464 175.434 175.900 -0.003 0.000 1.150 111 Y CA -1.060 57.014 58.100 -0.044 0.000 1.055 111 Y CB 0.959 39.378 38.460 -0.070 0.000 1.337 111 Y HN 0.386 nan 8.280 nan 0.000 0.457 112 S N 0.765 116.514 115.700 0.081 0.000 2.294 112 S HA 0.071 4.545 4.470 0.007 0.000 0.182 112 S C -0.030 174.653 174.600 0.137 0.000 1.053 112 S CA 0.455 58.679 58.200 0.040 0.000 1.161 112 S CB -0.209 63.033 63.200 0.071 0.000 0.890 112 S HN 0.699 nan 8.310 nan 0.000 0.448 113 E N 1.022 121.347 120.200 0.209 0.000 2.318 113 E HA 0.199 4.553 4.350 0.007 0.000 0.265 113 E C 0.581 177.405 176.600 0.374 0.000 1.069 113 E CA -0.406 56.158 56.400 0.274 0.000 0.893 113 E CB 0.328 30.154 29.700 0.211 0.000 1.076 113 E HN 0.351 nan 8.360 nan 0.000 0.414 114 F N 1.980 122.093 119.950 0.272 0.000 2.154 114 F HA -0.212 4.318 4.527 0.006 0.000 0.301 114 F C 1.684 177.602 175.800 0.196 0.000 1.087 114 F CA 1.829 59.972 58.000 0.239 0.000 1.274 114 F CB 0.170 39.310 39.000 0.232 0.000 1.009 114 F HN 0.514 nan 8.300 nan 0.000 0.485 115 E N -0.028 120.241 120.200 0.114 0.000 2.265 115 E HA -0.253 4.101 4.350 0.007 0.000 0.196 115 E C 2.110 178.663 176.600 -0.078 0.000 0.996 115 E CA 1.215 57.612 56.400 -0.004 0.000 0.832 115 E CB -0.202 29.613 29.700 0.191 0.000 0.756 115 E HN 0.666 nan 8.360 nan 0.000 0.491 116 E N 0.279 120.468 120.200 -0.019 0.000 2.051 116 E HA -0.156 4.198 4.350 0.007 0.000 0.189 116 E C 2.037 178.583 176.600 -0.091 0.000 0.979 116 E CA 0.351 56.755 56.400 0.006 0.000 0.803 116 E CB 0.076 29.834 29.700 0.096 0.000 0.761 116 E HN 0.127 nan 8.360 nan 0.000 0.451 117 L N 1.795 122.871 121.223 -0.246 0.000 2.131 117 L HA -0.163 4.181 4.340 0.007 0.000 0.210 117 L C 2.191 178.917 176.870 -0.240 0.000 1.092 117 L CA 1.832 56.427 54.840 -0.408 0.000 0.759 117 L CB -0.322 41.191 42.059 -0.910 0.000 0.903 117 L HN 0.204 nan 8.230 nan 0.000 0.435 118 E N -0.698 119.277 120.200 -0.375 0.000 2.047 118 E HA -0.249 4.105 4.350 0.007 0.000 0.191 118 E C 2.343 178.998 176.600 0.091 0.000 0.987 118 E CA 1.020 57.313 56.400 -0.180 0.000 0.799 118 E CB -0.075 29.434 29.700 -0.319 0.000 0.752 118 E HN 0.444 nan 8.360 nan 0.000 0.449 119 R N 0.322 120.868 120.500 0.078 0.000 2.103 119 R HA -0.156 4.188 4.340 0.007 0.000 0.242 119 R C 2.406 178.766 176.300 0.101 0.000 1.142 119 R CA 1.921 58.104 56.100 0.137 0.000 0.960 119 R CB -0.101 30.256 30.300 0.095 0.000 0.858 119 R HN 0.094 nan 8.270 nan 0.000 0.439 120 K N -0.736 119.699 120.400 0.059 0.000 2.155 120 K HA -0.172 4.152 4.320 0.007 0.000 0.203 120 K C 1.854 178.492 176.600 0.063 0.000 1.052 120 K CA 1.158 57.495 56.287 0.084 0.000 0.948 120 K CB -0.219 32.334 32.500 0.088 0.000 0.728 120 K HN 0.199 nan 8.250 nan 0.000 0.448 121 Y N 0.037 120.230 120.300 -0.179 0.000 2.114 121 Y HA -0.252 4.302 4.550 0.006 0.000 0.284 121 Y C 1.505 176.985 175.900 -0.700 0.000 1.143 121 Y CA 1.503 59.198 58.100 -0.676 0.000 1.135 121 Y CB -0.411 37.186 38.460 -1.438 0.000 0.980 121 Y HN 0.068 nan 8.280 nan 0.000 0.499 122 W N 1.159 122.229 121.300 -0.383 0.000 2.465 122 W HA -0.071 4.593 4.660 0.006 0.000 0.268 122 W C 2.491 178.811 176.519 -0.332 0.000 1.242 122 W CA 1.323 58.428 57.345 -0.399 0.000 1.248 122 W CB -0.052 29.347 29.460 -0.102 0.000 1.118 122 W HN 0.054 nan 8.180 nan 0.000 0.587 123 K N -0.101 120.260 120.400 -0.065 0.000 2.323 123 K HA -0.004 4.320 4.320 0.007 0.000 0.197 123 K C 1.050 177.568 176.600 -0.138 0.000 1.043 123 K CA 0.922 57.200 56.287 -0.015 0.000 0.997 123 K CB -0.054 32.490 32.500 0.073 0.000 0.807 123 K HN 0.006 nan 8.250 nan 0.000 0.497 124 N N 1.321 119.861 118.700 -0.267 0.000 2.177 124 N HA 0.038 4.782 4.740 0.007 0.000 0.218 124 N C 1.293 176.455 175.510 -0.579 0.000 1.182 124 N CA 0.067 52.971 53.050 -0.243 0.000 0.882 124 N CB 0.807 39.323 38.487 0.048 0.000 1.052 124 N HN 0.304 nan 8.380 nan 0.000 0.519 125 L N -0.456 120.251 121.223 -0.859 0.000 2.478 125 L HA 0.165 4.509 4.340 0.007 0.000 0.223 125 L C 1.766 178.180 176.870 -0.759 0.000 1.140 125 L CA 1.121 55.377 54.840 -0.974 0.000 0.842 125 L CB -0.533 40.616 42.059 -1.516 0.000 0.953 125 L HN -0.084 nan 8.230 nan 0.000 0.452 126 T N -2.870 111.179 114.554 -0.842 0.000 3.107 126 T HA 0.219 4.573 4.350 0.007 0.000 0.249 126 T C 0.375 174.808 174.700 -0.444 0.000 1.096 126 T CA -0.331 61.405 62.100 -0.607 0.000 1.012 126 T CB -0.552 68.021 68.868 -0.492 0.000 0.977 126 T HN 0.283 nan 8.240 nan 0.000 0.527 127 F N 1.776 121.648 119.950 -0.129 0.000 2.425 127 F HA 0.481 5.012 4.527 0.006 0.000 0.331 127 F C 0.809 176.567 175.800 -0.070 0.000 1.085 127 F CA -1.163 56.792 58.000 -0.076 0.000 1.028 127 F CB 0.775 39.740 39.000 -0.060 0.000 1.177 127 F HN 0.002 nan 8.300 nan 0.000 0.487 128 N N 2.038 120.837 118.700 0.165 0.000 2.641 128 N HA -0.136 4.608 4.740 0.007 0.000 0.267 128 N C -2.711 172.848 175.510 0.082 0.000 1.087 128 N CA -0.323 52.770 53.050 0.072 0.000 0.731 128 N CB -0.679 37.825 38.487 0.027 0.000 0.886 128 N HN 0.153 nan 8.380 nan 0.000 0.547 129 P HA 0.168 nan 4.420 nan 0.000 0.264 129 P C -2.477 174.932 177.300 0.181 0.000 1.193 129 P CA -0.570 62.579 63.100 0.082 0.000 0.763 129 P CB 0.551 32.296 31.700 0.075 0.000 0.810 130 P HA 0.516 nan 4.420 nan 0.000 0.314 130 P C -0.547 176.789 177.300 0.061 0.000 1.306 130 P CA -0.723 62.463 63.100 0.142 0.000 0.782 130 P CB 1.120 32.867 31.700 0.078 0.000 1.337 131 I N -0.630 119.950 120.570 0.017 0.000 2.498 131 I HA 0.317 4.491 4.170 0.007 0.000 0.290 131 I C -0.912 175.458 176.117 0.421 0.000 1.032 131 I CA -0.846 60.538 61.300 0.141 0.000 1.073 131 I CB 1.637 39.656 38.000 0.031 0.000 1.251 131 I HN 0.216 nan 8.210 nan 0.000 0.426 132 Y N 4.104 124.555 120.300 0.252 0.000 2.335 132 Y HA 0.569 5.122 4.550 0.006 0.000 0.338 132 Y C 0.593 176.592 175.900 0.165 0.000 0.977 132 Y CA -1.924 56.325 58.100 0.250 0.000 1.114 132 Y CB 2.042 40.590 38.460 0.145 0.000 1.182 132 Y HN 0.609 nan 8.280 nan 0.000 0.463 133 G N 5.006 113.869 108.800 0.104 0.000 3.213 133 G HA2 0.463 4.427 3.960 0.007 0.000 0.263 133 G HA3 0.463 4.427 3.960 0.007 0.000 0.263 133 G C -0.164 174.550 174.900 -0.310 0.000 0.829 133 G CA 0.030 45.036 45.100 -0.156 0.000 1.983 133 G HN 0.794 nan 8.290 nan 0.000 0.616 134 A N 1.463 124.051 122.820 -0.386 0.000 2.302 134 A HA 0.584 4.908 4.320 0.007 0.000 0.285 134 A C 0.667 177.815 177.584 -0.727 0.000 1.105 134 A CA -0.324 51.351 52.037 -0.603 0.000 0.816 134 A CB 0.370 19.131 19.000 -0.397 0.000 1.067 134 A HN 0.527 nan 8.150 nan 0.000 0.489 135 D N -0.584 119.036 120.400 -1.300 0.000 2.746 135 D HA -0.123 4.521 4.640 0.007 0.000 0.236 135 D C -0.409 175.140 176.300 -1.252 0.000 1.129 135 D CA 1.184 54.164 54.000 -1.700 0.000 0.691 135 D CB -1.851 38.334 40.800 -1.026 0.000 1.077 135 D HN 0.323 nan 8.370 nan 0.000 0.432 136 V N 0.970 120.376 119.914 -0.846 0.000 2.406 136 V HA 0.166 4.290 4.120 0.007 0.000 0.272 136 V C 0.873 176.896 176.094 -0.119 0.000 1.043 136 V CA -0.844 61.245 62.300 -0.351 0.000 0.915 136 V CB 1.337 33.080 31.823 -0.132 0.000 0.988 136 V HN 0.147 nan 8.190 nan 0.000 0.466 137 N N 4.449 123.161 118.700 0.019 0.000 2.427 137 N HA 0.480 5.224 4.740 0.007 0.000 0.269 137 N C 0.414 175.969 175.510 0.076 0.000 1.235 137 N CA 0.846 53.975 53.050 0.132 0.000 0.934 137 N CB 1.315 39.867 38.487 0.108 0.000 1.121 137 N HN 1.068 nan 8.380 nan 0.000 0.480 138 G N -0.115 108.736 108.800 0.084 0.000 2.341 138 G HA2 0.243 4.207 3.960 0.007 0.000 0.293 138 G HA3 0.243 4.207 3.960 0.007 0.000 0.293 138 G C -1.496 173.458 174.900 0.090 0.000 1.298 138 G CA -0.641 44.502 45.100 0.071 0.000 0.868 138 G HN 0.484 nan 8.290 nan 0.000 0.540 139 T N -1.033 113.584 114.554 0.105 0.000 2.894 139 T HA 0.583 4.937 4.350 0.007 0.000 0.309 139 T C 0.146 174.940 174.700 0.157 0.000 1.208 139 T CA -0.556 61.650 62.100 0.177 0.000 1.016 139 T CB 1.441 70.424 68.868 0.190 0.000 1.192 139 T HN 0.714 nan 8.240 nan 0.000 0.491 140 L N 2.595 123.918 121.223 0.167 0.000 2.700 140 L HA 0.374 4.718 4.340 0.007 0.000 0.234 140 L C -0.418 176.506 176.870 0.090 0.000 1.156 140 L CA -0.385 54.456 54.840 0.001 0.000 0.946 140 L CB -0.089 41.740 42.059 -0.383 0.000 1.216 140 L HN 0.606 nan 8.230 nan 0.000 0.493 141 Y N 1.302 121.677 120.300 0.126 0.000 2.377 141 Y HA 0.094 4.647 4.550 0.006 0.000 0.330 141 Y C 0.979 176.892 175.900 0.022 0.000 1.108 141 Y CA -0.326 57.843 58.100 0.114 0.000 1.308 141 Y CB 0.400 38.945 38.460 0.141 0.000 1.216 141 Y HN 0.063 nan 8.280 nan 0.000 0.518 142 E N 1.969 122.215 120.200 0.076 0.000 2.437 142 E HA -0.072 4.281 4.350 0.007 0.000 0.263 142 E C 0.471 177.100 176.600 0.048 0.000 1.030 142 E CA 0.293 56.701 56.400 0.013 0.000 0.934 142 E CB 0.588 30.270 29.700 -0.030 0.000 0.943 142 E HN 0.547 nan 8.360 nan 0.000 0.444 143 K N 1.466 121.822 120.400 -0.075 0.000 2.486 143 K HA -0.063 4.261 4.320 0.007 0.000 0.194 143 K C 0.723 177.289 176.600 -0.056 0.000 1.033 143 K CA 0.546 56.768 56.287 -0.108 0.000 1.004 143 K CB 0.170 32.538 32.500 -0.220 0.000 0.798 143 K HN 0.413 nan 8.250 nan 0.000 0.495 144 H N -1.052 118.051 119.070 0.056 0.000 2.705 144 H HA 0.150 4.710 4.556 0.007 0.000 0.269 144 H C -0.256 175.120 175.328 0.081 0.000 0.998 144 H CA -0.252 55.827 56.048 0.051 0.000 1.193 144 H CB 0.321 30.102 29.762 0.032 0.000 1.485 144 H HN -0.181 nan 8.280 nan 0.000 0.521 145 V N 2.884 122.934 119.914 0.227 0.000 2.485 145 V HA -0.038 4.086 4.120 0.007 0.000 0.287 145 V C 0.965 177.215 176.094 0.260 0.000 1.022 145 V CA 0.449 62.907 62.300 0.263 0.000 1.067 145 V CB 1.134 33.161 31.823 0.340 0.000 0.967 145 V HN 0.285 nan 8.190 nan 0.000 0.479 146 D N 2.245 122.794 120.400 0.249 0.000 2.388 146 D HA 0.068 4.712 4.640 0.007 0.000 0.208 146 D C 0.397 176.779 176.300 0.136 0.000 1.035 146 D CA 0.302 54.395 54.000 0.155 0.000 0.875 146 D CB 0.597 41.461 40.800 0.106 0.000 0.984 146 D HN 0.635 nan 8.370 nan 0.000 0.508 147 E N 0.118 120.472 120.200 0.256 0.000 2.167 147 E HA 0.190 4.544 4.350 0.007 0.000 0.284 147 E C -0.490 176.186 176.600 0.127 0.000 1.016 147 E CA -0.559 55.911 56.400 0.117 0.000 0.817 147 E CB 0.215 29.927 29.700 0.019 0.000 1.080 147 E HN -0.005 nan 8.360 nan 0.000 0.397 148 W N 1.126 122.123 121.300 -0.505 0.000 4.706 148 W HA -0.239 4.425 4.660 0.006 0.000 0.366 148 W C -0.033 176.247 176.519 -0.398 0.000 1.382 148 W CA 0.159 57.116 57.345 -0.646 0.000 0.832 148 W CB -1.719 27.147 29.460 -0.990 0.000 2.504 148 W HN 0.477 nan 8.180 nan 0.000 1.403 149 N N 1.832 120.351 118.700 -0.302 0.000 2.401 149 N HA 0.164 4.908 4.740 0.007 0.000 0.255 149 N C 1.138 176.198 175.510 -0.750 0.000 1.110 149 N CA 0.090 52.722 53.050 -0.698 0.000 0.949 149 N CB 0.345 38.619 38.487 -0.355 0.000 1.110 149 N HN 0.257 nan 8.380 nan 0.000 0.490 150 I N 2.104 122.138 120.570 -0.895 0.000 2.800 150 I HA -0.170 4.004 4.170 0.007 0.000 0.266 150 I C 1.951 177.863 176.117 -0.342 0.000 1.249 150 I CA 0.809 61.841 61.300 -0.447 0.000 1.458 150 I CB -0.229 37.701 38.000 -0.117 0.000 1.093 150 I HN 0.564 nan 8.210 nan 0.000 0.466 151 G N 1.625 110.200 108.800 -0.374 0.000 2.511 151 G HA2 -0.109 3.855 3.960 0.007 0.000 0.217 151 G HA3 -0.109 3.855 3.960 0.007 0.000 0.217 151 G C 0.952 175.728 174.900 -0.207 0.000 1.133 151 G CA -0.049 44.924 45.100 -0.212 0.000 0.792 151 G HN 0.557 nan 8.290 nan 0.000 0.539 152 R N -0.474 119.858 120.500 -0.281 0.000 2.857 152 R HA 0.283 4.627 4.340 0.007 0.000 0.216 152 R C 0.214 176.306 176.300 -0.346 0.000 1.555 152 R CA -0.418 55.534 56.100 -0.246 0.000 1.408 152 R CB -0.835 29.368 30.300 -0.162 0.000 1.553 152 R HN 0.083 nan 8.270 nan 0.000 0.708 153 L N 0.924 121.857 121.223 -0.484 0.000 2.201 153 L HA 0.048 4.392 4.340 0.007 0.000 0.212 153 L C 0.443 177.053 176.870 -0.433 0.000 1.105 153 L CA 0.707 55.109 54.840 -0.730 0.000 0.775 153 L CB -0.360 41.072 42.059 -1.044 0.000 0.913 153 L HN 0.548 nan 8.230 nan 0.000 0.440 154 R N 0.605 120.943 120.500 -0.269 0.000 3.144 154 R HA -0.126 4.218 4.340 0.007 0.000 0.255 154 R C 0.022 176.258 176.300 -0.107 0.000 0.949 154 R CA 0.613 56.621 56.100 -0.153 0.000 0.649 154 R CB -2.359 27.863 30.300 -0.130 0.000 1.229 154 R HN 0.513 nan 8.270 nan 0.000 0.440 155 T N -2.894 111.607 114.554 -0.088 0.000 2.905 155 T HA 0.630 4.984 4.350 0.007 0.000 0.283 155 T C 1.532 176.246 174.700 0.024 0.000 1.031 155 T CA -0.588 61.491 62.100 -0.036 0.000 1.002 155 T CB 1.495 70.347 68.868 -0.026 0.000 1.200 155 T HN 0.341 nan 8.240 nan 0.000 0.560 156 I N -0.567 120.041 120.570 0.064 0.000 3.083 156 I HA 0.084 4.258 4.170 0.007 0.000 0.273 156 I C 1.890 178.193 176.117 0.310 0.000 1.297 156 I CA 0.699 62.125 61.300 0.210 0.000 1.452 156 I CB -0.551 37.597 38.000 0.247 0.000 1.078 156 I HN 0.433 nan 8.210 nan 0.000 0.484 157 L N 2.312 123.594 121.223 0.099 0.000 2.127 157 L HA -0.224 4.120 4.340 0.007 0.000 0.211 157 L C 1.795 178.758 176.870 0.156 0.000 1.089 157 L CA 1.862 56.751 54.840 0.080 0.000 0.757 157 L CB -0.973 41.020 42.059 -0.110 0.000 0.899 157 L HN 0.305 nan 8.230 nan 0.000 0.434 158 D N -0.591 119.862 120.400 0.087 0.000 2.354 158 D HA -0.213 4.431 4.640 0.007 0.000 0.216 158 D C 2.266 178.605 176.300 0.066 0.000 0.970 158 D CA 0.918 54.948 54.000 0.051 0.000 0.905 158 D CB -0.201 40.608 40.800 0.015 0.000 0.903 158 D HN 0.413 nan 8.370 nan 0.000 0.508 159 L N 0.118 121.414 121.223 0.121 0.000 2.201 159 L HA -0.134 4.210 4.340 0.007 0.000 0.212 159 L C 2.391 179.227 176.870 -0.058 0.000 1.105 159 L CA 0.377 55.208 54.840 -0.016 0.000 0.775 159 L CB -0.150 41.795 42.059 -0.190 0.000 0.913 159 L HN -0.044 nan 8.230 nan 0.000 0.440 160 V N -0.352 119.597 119.914 0.058 0.000 2.223 160 V HA -0.291 3.832 4.120 0.007 0.000 0.244 160 V C 2.577 178.688 176.094 0.028 0.000 1.045 160 V CA 1.999 64.339 62.300 0.067 0.000 1.000 160 V CB -0.489 31.432 31.823 0.162 0.000 0.635 160 V HN 0.474 nan 8.190 nan 0.000 0.445 161 E N 0.460 120.676 120.200 0.027 0.000 2.058 161 E HA -0.256 4.098 4.350 0.007 0.000 0.194 161 E C 2.324 178.923 176.600 -0.002 0.000 0.997 161 E CA 1.691 58.096 56.400 0.010 0.000 0.801 161 E CB -0.155 29.545 29.700 0.000 0.000 0.746 161 E HN 0.530 nan 8.360 nan 0.000 0.450 162 K N 0.053 120.448 120.400 -0.008 0.000 2.063 162 K HA -0.145 4.178 4.320 0.007 0.000 0.208 162 K C 2.166 178.751 176.600 -0.026 0.000 1.048 162 K CA 1.469 57.746 56.287 -0.018 0.000 0.928 162 K CB 0.007 32.495 32.500 -0.020 0.000 0.713 162 K HN 0.179 nan 8.250 nan 0.000 0.442 163 E N -0.512 119.665 120.200 -0.038 0.000 2.190 163 E HA -0.053 4.301 4.350 0.007 0.000 0.191 163 E C 1.757 178.344 176.600 -0.022 0.000 0.978 163 E CA 1.151 57.525 56.400 -0.043 0.000 0.839 163 E CB 0.455 30.109 29.700 -0.077 0.000 0.787 163 E HN 0.288 nan 8.360 nan 0.000 0.473 164 S N -1.639 114.056 115.700 -0.008 0.000 2.520 164 S HA 0.276 4.750 4.470 0.007 0.000 0.219 164 S C 1.592 176.198 174.600 0.010 0.000 1.028 164 S CA 0.462 58.666 58.200 0.007 0.000 0.921 164 S CB 1.135 64.349 63.200 0.023 0.000 0.844 164 S HN 0.271 nan 8.310 nan 0.000 0.495 165 G N 1.437 110.240 108.800 0.006 0.000 2.199 165 G HA2 -0.233 3.730 3.960 0.007 0.000 0.254 165 G HA3 -0.233 3.730 3.960 0.007 0.000 0.254 165 G C 0.008 174.916 174.900 0.012 0.000 0.982 165 G CA 0.125 45.228 45.100 0.007 0.000 0.632 165 G HN 0.574 nan 8.290 nan 0.000 0.529 166 I N 2.886 123.468 120.570 0.020 0.000 2.505 166 I HA 0.366 4.540 4.170 0.007 0.000 0.287 166 I C 1.194 177.323 176.117 0.020 0.000 1.104 166 I CA 0.751 62.066 61.300 0.026 0.000 1.387 166 I CB 0.905 38.930 38.000 0.043 0.000 1.404 166 I HN 0.308 nan 8.210 nan 0.000 0.528 167 T N 5.024 119.585 114.554 0.011 0.000 2.895 167 T HA 0.740 5.094 4.350 0.007 0.000 0.283 167 T C -0.432 174.265 174.700 -0.004 0.000 1.014 167 T CA -0.723 61.376 62.100 -0.003 0.000 1.037 167 T CB 1.595 70.455 68.868 -0.013 0.000 1.006 167 T HN 0.330 nan 8.240 nan 0.000 0.468 168 I N 2.031 122.587 120.570 -0.023 0.000 2.468 168 I HA 0.276 4.450 4.170 0.007 0.000 0.284 168 I C 0.139 176.202 176.117 -0.090 0.000 1.038 168 I CA -0.834 60.449 61.300 -0.028 0.000 1.083 168 I CB 1.884 39.879 38.000 -0.009 0.000 1.223 168 I HN 0.711 nan 8.210 nan 0.000 0.443 169 E N 4.236 124.381 120.200 -0.092 0.000 2.415 169 E HA 0.220 4.574 4.350 0.007 0.000 0.263 169 E C 1.154 177.421 176.600 -0.554 0.000 0.995 169 E CA 0.949 57.223 56.400 -0.209 0.000 0.915 169 E CB 0.612 30.295 29.700 -0.029 0.000 0.951 169 E HN 0.929 nan 8.360 nan 0.000 0.449 170 G N 1.836 110.083 108.800 -0.921 0.000 2.284 170 G HA2 -0.340 3.624 3.960 0.007 0.000 0.261 170 G HA3 -0.340 3.624 3.960 0.007 0.000 0.261 170 G C 0.889 175.549 174.900 -0.400 0.000 0.997 170 G CA 0.495 44.928 45.100 -1.110 0.000 0.621 170 G HN 0.428 nan 8.290 nan 0.000 0.534 171 V N 1.395 121.153 119.914 -0.259 0.000 2.484 171 V HA 0.104 4.228 4.120 0.007 0.000 0.236 171 V C 1.810 177.829 176.094 -0.125 0.000 1.062 171 V CA 2.031 64.247 62.300 -0.139 0.000 1.081 171 V CB -0.147 31.624 31.823 -0.086 0.000 0.751 171 V HN 0.684 nan 8.190 nan 0.000 0.484 172 N N 0.967 119.601 118.700 -0.111 0.000 2.328 172 N HA 0.080 4.824 4.740 0.007 0.000 0.247 172 N C -0.079 175.370 175.510 -0.101 0.000 1.165 172 N CA 0.310 53.303 53.050 -0.094 0.000 0.873 172 N CB 0.138 38.591 38.487 -0.058 0.000 1.125 172 N HN 0.591 nan 8.380 nan 0.000 0.513 173 T N -3.586 110.886 114.554 -0.136 0.000 2.883 173 T HA 0.635 4.989 4.350 0.007 0.000 0.301 173 T C -3.433 171.174 174.700 -0.156 0.000 1.158 173 T CA -1.820 60.206 62.100 -0.124 0.000 1.007 173 T CB 2.564 71.370 68.868 -0.104 0.000 1.186 173 T HN -0.188 nan 8.240 nan 0.000 0.499 174 P HA 0.474 nan 4.420 nan 0.000 0.288 174 P C -1.430 175.902 177.300 0.054 0.000 1.267 174 P CA -0.585 62.505 63.100 -0.018 0.000 0.815 174 P CB 0.325 32.050 31.700 0.042 0.000 0.989 175 Y N 1.129 121.407 120.300 -0.037 0.000 2.409 175 Y HA 0.453 5.007 4.550 0.006 0.000 0.339 175 Y C 0.306 176.068 175.900 -0.230 0.000 1.033 175 Y CA -1.178 56.804 58.100 -0.197 0.000 1.094 175 Y CB 1.188 39.457 38.460 -0.319 0.000 1.210 175 Y HN 0.149 nan 8.280 nan 0.000 0.456 176 L N 3.871 124.953 121.223 -0.236 0.000 2.325 176 L HA 0.455 4.799 4.340 0.007 0.000 0.278 176 L C -1.402 174.975 176.870 -0.822 0.000 1.023 176 L CA -0.962 53.632 54.840 -0.409 0.000 0.811 176 L CB 1.355 43.187 42.059 -0.379 0.000 1.249 176 L HN 0.525 nan 8.230 nan 0.000 0.431 177 Y N 1.756 121.663 120.300 -0.655 0.000 2.327 177 Y HA 0.389 4.943 4.550 0.006 0.000 0.325 177 Y C -0.609 174.831 175.900 -0.768 0.000 0.999 177 Y CA -0.493 57.197 58.100 -0.683 0.000 1.195 177 Y CB 1.260 39.391 38.460 -0.548 0.000 1.132 177 Y HN 0.271 nan 8.280 nan 0.000 0.455 178 F N 2.213 121.970 119.950 -0.321 0.000 2.404 178 F HA 0.575 5.106 4.527 0.006 0.000 0.358 178 F C 0.992 176.719 175.800 -0.121 0.000 1.120 178 F CA -0.656 57.114 58.000 -0.385 0.000 1.144 178 F CB 0.985 39.558 39.000 -0.712 0.000 1.133 178 F HN 0.559 nan 8.300 nan 0.000 0.495 179 G N 3.990 112.959 108.800 0.281 0.000 2.437 179 G HA2 0.708 4.672 3.960 0.007 0.000 0.319 179 G HA3 0.708 4.672 3.960 0.007 0.000 0.319 179 G C -0.792 174.507 174.900 0.666 0.000 1.158 179 G CA -0.907 44.483 45.100 0.484 0.000 0.899 179 G HN 0.649 nan 8.290 nan 0.000 0.502 180 M N 0.059 119.983 119.600 0.541 0.000 2.719 180 M HA 0.533 5.017 4.480 0.007 0.000 0.291 180 M C -0.284 176.214 176.300 0.330 0.000 1.264 180 M CA -1.227 54.343 55.300 0.449 0.000 0.811 180 M CB 2.166 34.935 32.600 0.280 0.000 1.756 180 M HN 0.635 nan 8.290 nan 0.000 0.464 181 W N 2.629 124.042 121.300 0.188 0.000 2.409 181 W HA -0.014 4.650 4.660 0.007 0.000 0.338 181 W C 0.059 176.639 176.519 0.103 0.000 1.273 181 W CA 1.015 58.444 57.345 0.141 0.000 1.299 181 W CB 0.418 29.953 29.460 0.124 0.000 1.192 181 W HN 1.028 nan 8.180 nan 0.000 0.565 182 K N 1.776 121.666 120.400 -0.850 0.000 3.512 182 K HA -0.206 4.118 4.320 0.007 0.000 0.309 182 K C 0.303 176.629 176.600 -0.457 0.000 1.350 182 K CA 1.409 57.039 56.287 -1.096 0.000 0.960 182 K CB -1.614 30.055 32.500 -1.385 0.000 1.290 182 K HN 0.661 nan 8.250 nan 0.000 0.454 183 T N -1.244 113.115 114.554 -0.325 0.000 2.913 183 T HA 0.537 4.891 4.350 0.007 0.000 0.297 183 T C 0.193 174.661 174.700 -0.386 0.000 1.029 183 T CA -0.504 61.359 62.100 -0.395 0.000 1.104 183 T CB 1.835 70.300 68.868 -0.671 0.000 0.964 183 T HN 0.108 nan 8.240 nan 0.000 0.532 184 S N 1.241 116.753 115.700 -0.312 0.000 2.542 184 S HA 0.720 5.194 4.470 0.007 0.000 0.293 184 S C -0.820 173.779 174.600 -0.002 0.000 1.089 184 S CA -0.994 57.107 58.200 -0.165 0.000 0.961 184 S CB 0.793 63.925 63.200 -0.113 0.000 1.062 184 S HN 0.769 nan 8.310 nan 0.000 0.483 185 F N 0.405 120.253 119.950 -0.170 0.000 2.477 185 F HA 0.891 5.422 4.527 0.006 0.000 0.335 185 F C 0.115 175.852 175.800 -0.105 0.000 1.130 185 F CA -1.311 56.617 58.000 -0.120 0.000 0.948 185 F CB 0.486 39.389 39.000 -0.162 0.000 1.154 185 F HN 0.609 nan 8.300 nan 0.000 0.439 186 A N 3.172 125.991 122.820 -0.002 0.000 2.346 186 A HA 0.261 4.585 4.320 0.007 0.000 0.252 186 A C -0.732 176.898 177.584 0.076 0.000 1.089 186 A CA -0.601 51.436 52.037 0.001 0.000 0.797 186 A CB 0.241 19.279 19.000 0.065 0.000 1.047 186 A HN 0.896 nan 8.150 nan 0.000 0.494 187 W N 2.181 123.553 121.300 0.119 0.000 2.385 187 W HA 0.329 4.992 4.660 0.006 0.000 0.336 187 W C 0.907 177.563 176.519 0.229 0.000 1.351 187 W CA 1.767 59.191 57.345 0.131 0.000 1.295 187 W CB 0.179 29.656 29.460 0.028 0.000 1.239 187 W HN 0.806 nan 8.180 nan 0.000 0.565 188 H N 0.339 119.581 119.070 0.286 0.000 3.024 188 H HA 0.388 4.949 4.556 0.007 0.000 0.324 188 H C -0.781 174.425 175.328 -0.204 0.000 1.347 188 H CA -0.809 55.312 56.048 0.121 0.000 1.182 188 H CB 0.570 30.336 29.762 0.007 0.000 1.889 188 H HN 0.257 nan 8.280 nan 0.000 0.528 189 T N -0.577 113.714 114.554 -0.438 0.000 2.936 189 T HA 0.358 4.712 4.350 0.007 0.000 0.282 189 T C 0.068 174.740 174.700 -0.046 0.000 1.003 189 T CA -0.958 60.879 62.100 -0.438 0.000 1.005 189 T CB 1.853 70.391 68.868 -0.551 0.000 1.097 189 T HN 0.513 nan 8.240 nan 0.000 0.532 190 E N 1.418 121.642 120.200 0.040 0.000 2.404 190 E HA 0.126 4.480 4.350 0.007 0.000 0.261 190 E C -0.115 176.557 176.600 0.121 0.000 1.074 190 E CA -0.296 56.186 56.400 0.137 0.000 0.917 190 E CB 0.291 30.024 29.700 0.056 0.000 0.965 190 E HN 0.607 nan 8.360 nan 0.000 0.433 191 D N 2.436 122.914 120.400 0.130 0.000 2.525 191 D HA -0.111 4.533 4.640 0.007 0.000 0.235 191 D C 1.086 177.473 176.300 0.146 0.000 1.137 191 D CA 0.592 54.669 54.000 0.127 0.000 0.868 191 D CB 0.356 41.219 40.800 0.105 0.000 1.180 191 D HN 0.291 nan 8.370 nan 0.000 0.465 192 M N 1.040 120.759 119.600 0.198 0.000 2.835 192 M HA -0.265 4.219 4.480 0.007 0.000 0.177 192 M C -0.177 176.376 176.300 0.422 0.000 0.640 192 M CA 0.737 56.219 55.300 0.304 0.000 0.635 192 M CB -1.804 31.032 32.600 0.394 0.000 2.307 192 M HN 0.524 nan 8.290 nan 0.000 0.400 193 D N -0.248 120.317 120.400 0.274 0.000 2.837 193 D HA -0.179 4.465 4.640 0.007 0.000 0.230 193 D C 0.246 176.683 176.300 0.229 0.000 1.152 193 D CA 0.824 54.969 54.000 0.242 0.000 0.736 193 D CB -1.294 39.684 40.800 0.297 0.000 1.084 193 D HN 0.519 nan 8.370 nan 0.000 0.429 194 L N -0.499 120.747 121.223 0.038 0.000 2.474 194 L HA 0.125 4.469 4.340 0.007 0.000 0.259 194 L C 1.318 177.981 176.870 -0.345 0.000 1.232 194 L CA -0.242 54.362 54.840 -0.394 0.000 0.821 194 L CB 0.175 41.932 42.059 -0.504 0.000 1.108 194 L HN -0.062 nan 8.230 nan 0.000 0.495 195 Y N -0.408 119.441 120.300 -0.752 0.000 2.281 195 Y HA 0.280 4.834 4.550 0.006 0.000 0.337 195 Y C 0.701 176.159 175.900 -0.737 0.000 1.304 195 Y CA -0.324 57.241 58.100 -0.892 0.000 1.465 195 Y CB 0.915 38.276 38.460 -1.833 0.000 1.350 195 Y HN 0.566 nan 8.280 nan 0.000 0.575 196 S N 0.851 116.353 115.700 -0.330 0.000 2.618 196 S HA 0.737 5.210 4.470 0.007 0.000 0.277 196 S C -1.305 173.388 174.600 0.156 0.000 1.138 196 S CA -0.936 57.223 58.200 -0.069 0.000 0.844 196 S CB 1.949 65.159 63.200 0.016 0.000 1.127 196 S HN 0.675 nan 8.310 nan 0.000 0.474 197 I N 1.651 122.380 120.570 0.266 0.000 2.582 197 I HA 0.540 4.714 4.170 0.007 0.000 0.292 197 I C -1.635 174.649 176.117 0.278 0.000 1.066 197 I CA -0.584 60.892 61.300 0.292 0.000 1.053 197 I CB 1.754 39.896 38.000 0.236 0.000 1.241 197 I HN 0.858 nan 8.210 nan 0.000 0.421 198 N N 6.579 125.470 118.700 0.317 0.000 2.410 198 N HA 0.239 4.983 4.740 0.007 0.000 0.287 198 N C -2.195 173.517 175.510 0.336 0.000 1.044 198 N CA -0.291 52.935 53.050 0.292 0.000 0.881 198 N CB 1.882 40.541 38.487 0.287 0.000 1.405 198 N HN 0.586 nan 8.380 nan 0.000 0.490 199 Y N 3.834 124.196 120.300 0.103 0.000 2.335 199 Y HA 0.457 5.011 4.550 0.006 0.000 0.338 199 Y C -0.891 174.833 175.900 -0.292 0.000 0.977 199 Y CA -0.998 56.972 58.100 -0.217 0.000 1.114 199 Y CB 1.020 39.286 38.460 -0.323 0.000 1.182 199 Y HN 0.445 nan 8.280 nan 0.000 0.463 200 L N 7.439 128.135 121.223 -0.877 0.000 2.328 200 L HA 0.245 4.589 4.340 0.007 0.000 0.280 200 L C 1.029 177.275 176.870 -1.039 0.000 1.111 200 L CA 0.287 54.688 54.840 -0.732 0.000 0.909 200 L CB -0.518 41.260 42.059 -0.469 0.000 1.277 200 L HN 0.820 nan 8.230 nan 0.000 0.433 201 H N 4.793 123.409 119.070 -0.757 0.000 2.394 201 H HA -0.117 4.443 4.556 0.006 0.000 0.297 201 H C -0.026 175.030 175.328 -0.453 0.000 1.113 201 H CA 1.992 57.751 56.048 -0.483 0.000 1.277 201 H CB -0.028 29.568 29.762 -0.278 0.000 1.370 201 H HN 0.618 nan 8.280 nan 0.000 0.506 202 F N -3.731 115.983 119.950 -0.393 0.000 2.985 202 F HA 0.444 4.975 4.527 0.006 0.000 0.332 202 F C 0.154 175.791 175.800 -0.272 0.000 1.126 202 F CA -0.469 57.326 58.000 -0.342 0.000 0.884 202 F CB 0.499 39.224 39.000 -0.457 0.000 1.361 202 F HN 0.296 nan 8.300 nan 0.000 0.450 203 G N 0.829 109.758 108.800 0.215 0.000 2.472 203 G HA2 0.223 4.187 3.960 0.007 0.000 0.205 203 G HA3 0.223 4.187 3.960 0.007 0.000 0.205 203 G C -1.213 173.733 174.900 0.077 0.000 1.270 203 G CA -0.341 44.862 45.100 0.172 0.000 0.974 203 G HN 0.938 nan 8.290 nan 0.000 0.542 204 E N 1.232 121.494 120.200 0.102 0.000 2.369 204 E HA 0.474 4.828 4.350 0.007 0.000 0.255 204 E C -1.999 174.571 176.600 -0.049 0.000 1.172 204 E CA -1.288 55.172 56.400 0.101 0.000 0.932 204 E CB 0.035 29.881 29.700 0.244 0.000 1.040 204 E HN 0.301 nan 8.360 nan 0.000 0.454 205 P HA 0.074 nan 4.420 nan 0.000 0.271 205 P C -0.510 176.517 177.300 -0.456 0.000 1.244 205 P CA 0.048 62.894 63.100 -0.423 0.000 0.793 205 P CB 0.474 31.726 31.700 -0.747 0.000 0.984 206 K N 0.720 120.915 120.400 -0.342 0.000 2.463 206 K HA 0.448 4.772 4.320 0.007 0.000 0.255 206 K C -0.921 175.538 176.600 -0.234 0.000 0.942 206 K CA -0.347 55.783 56.287 -0.262 0.000 0.814 206 K CB 0.822 33.224 32.500 -0.165 0.000 1.122 206 K HN 0.311 nan 8.250 nan 0.000 0.425 207 S N 2.612 118.037 115.700 -0.460 0.000 2.654 207 S HA 0.566 5.040 4.470 0.007 0.000 0.283 207 S C -1.398 172.935 174.600 -0.446 0.000 1.180 207 S CA -0.523 57.440 58.200 -0.396 0.000 1.021 207 S CB 0.515 63.447 63.200 -0.447 0.000 1.018 207 S HN 0.508 nan 8.310 nan 0.000 0.532 208 W N 0.671 121.707 121.300 -0.439 0.000 3.127 208 W HA 0.573 5.237 4.660 0.007 0.000 0.330 208 W C -1.485 174.812 176.519 -0.370 0.000 1.187 208 W CA -0.585 56.607 57.345 -0.255 0.000 1.198 208 W CB 0.867 30.312 29.460 -0.024 0.000 1.408 208 W HN 0.553 nan 8.180 nan 0.000 0.529 209 Y N 1.085 121.549 120.300 0.274 0.000 2.536 209 Y HA 0.687 5.241 4.550 0.006 0.000 0.347 209 Y C 0.181 176.331 175.900 0.415 0.000 1.000 209 Y CA -1.094 57.224 58.100 0.362 0.000 1.051 209 Y CB 2.680 41.320 38.460 0.300 0.000 1.259 209 Y HN 0.207 nan 8.280 nan 0.000 0.468 210 S N 1.046 117.192 115.700 0.742 0.000 2.546 210 S HA 0.692 5.166 4.470 0.007 0.000 0.272 210 S C -1.890 173.089 174.600 0.632 0.000 1.140 210 S CA -0.586 58.005 58.200 0.652 0.000 0.920 210 S CB 1.089 64.549 63.200 0.433 0.000 1.083 210 S HN 0.394 nan 8.310 nan 0.000 0.476 211 V N 5.499 125.754 119.914 0.567 0.000 2.483 211 V HA 0.504 4.628 4.120 0.007 0.000 0.295 211 V C -2.276 173.982 176.094 0.275 0.000 1.035 211 V CA -2.039 60.488 62.300 0.378 0.000 0.896 211 V CB 1.658 33.625 31.823 0.240 0.000 0.986 211 V HN 0.711 nan 8.190 nan 0.000 0.447 212 P HA 0.169 nan 4.420 nan 0.000 0.268 212 P C -2.109 175.239 177.300 0.080 0.000 1.204 212 P CA -1.089 62.096 63.100 0.143 0.000 0.768 212 P CB 0.320 32.114 31.700 0.157 0.000 0.842 213 P HA -0.223 nan 4.420 nan 0.000 0.217 213 P C 0.983 178.162 177.300 -0.200 0.000 1.148 213 P CA 1.491 64.561 63.100 -0.052 0.000 0.828 213 P CB -0.306 31.385 31.700 -0.015 0.000 0.783 214 E N -2.177 117.922 120.200 -0.169 0.000 2.516 214 E HA -0.155 4.199 4.350 0.007 0.000 0.199 214 E C 0.679 177.049 176.600 -0.384 0.000 1.069 214 E CA 0.785 57.062 56.400 -0.204 0.000 0.876 214 E CB -0.632 28.929 29.700 -0.232 0.000 0.843 214 E HN 0.459 nan 8.360 nan 0.000 0.530 215 H N -0.638 118.476 119.070 0.073 0.000 3.078 215 H HA 0.207 4.767 4.556 0.006 0.000 0.263 215 H C 1.787 177.156 175.328 0.068 0.000 1.177 215 H CA 0.372 56.463 56.048 0.072 0.000 1.128 215 H CB 0.894 30.690 29.762 0.056 0.000 1.623 215 H HN 0.291 nan 8.280 nan 0.000 0.592 216 G N 1.995 110.900 108.800 0.176 0.000 2.513 216 G HA2 -0.285 3.679 3.960 0.007 0.000 0.219 216 G HA3 -0.285 3.679 3.960 0.007 0.000 0.219 216 G C 1.850 176.855 174.900 0.174 0.000 1.160 216 G CA 0.539 45.722 45.100 0.139 0.000 0.767 216 G HN 0.165 nan 8.290 nan 0.000 0.571 217 K N 0.229 120.808 120.400 0.300 0.000 2.113 217 K HA -0.095 4.229 4.320 0.007 0.000 0.208 217 K C 2.418 179.068 176.600 0.084 0.000 1.047 217 K CA 1.063 57.482 56.287 0.220 0.000 0.928 217 K CB -0.330 32.289 32.500 0.198 0.000 0.716 217 K HN 0.355 nan 8.250 nan 0.000 0.446 218 R N 0.612 121.159 120.500 0.079 0.000 2.092 218 R HA -0.096 4.248 4.340 0.007 0.000 0.231 218 R C 2.325 178.565 176.300 -0.100 0.000 1.119 218 R CA 0.794 56.899 56.100 0.009 0.000 0.970 218 R CB -0.222 30.105 30.300 0.045 0.000 0.864 218 R HN 0.063 nan 8.270 nan 0.000 0.440 219 L N 1.415 122.543 121.223 -0.160 0.000 2.046 219 L HA -0.133 4.211 4.340 0.007 0.000 0.208 219 L C 1.546 178.202 176.870 -0.356 0.000 1.077 219 L CA 1.872 56.508 54.840 -0.341 0.000 0.747 219 L CB -0.284 41.443 42.059 -0.554 0.000 0.896 219 L HN 0.179 nan 8.230 nan 0.000 0.432 220 E N -0.663 119.370 120.200 -0.278 0.000 2.110 220 E HA -0.264 4.090 4.350 0.007 0.000 0.193 220 E C 2.275 178.809 176.600 -0.111 0.000 0.988 220 E CA 1.143 57.437 56.400 -0.177 0.000 0.804 220 E CB -0.305 29.377 29.700 -0.031 0.000 0.745 220 E HN 0.448 nan 8.360 nan 0.000 0.458 221 R N 0.753 121.192 120.500 -0.101 0.000 2.091 221 R HA -0.185 4.158 4.340 0.007 0.000 0.238 221 R C 2.266 178.432 176.300 -0.223 0.000 1.136 221 R CA 1.040 57.076 56.100 -0.108 0.000 0.959 221 R CB -0.175 30.075 30.300 -0.083 0.000 0.856 221 R HN 0.132 nan 8.270 nan 0.000 0.437 222 L N 0.438 121.465 121.223 -0.327 0.000 2.005 222 L HA -0.014 4.330 4.340 0.007 0.000 0.207 222 L C 2.376 178.775 176.870 -0.786 0.000 1.072 222 L CA 2.080 56.530 54.840 -0.649 0.000 0.744 222 L CB -0.668 41.038 42.059 -0.587 0.000 0.895 222 L HN 0.267 nan 8.230 nan 0.000 0.433 223 A N -1.004 121.620 122.820 -0.326 0.000 1.978 223 A HA -0.271 4.053 4.320 0.007 0.000 0.220 223 A C 2.345 180.080 177.584 0.252 0.000 1.170 223 A CA 1.997 54.090 52.037 0.094 0.000 0.636 223 A CB -0.523 18.539 19.000 0.103 0.000 0.810 223 A HN 0.456 nan 8.150 nan 0.000 0.448 224 K N -0.976 119.477 120.400 0.089 0.000 2.057 224 K HA -0.084 4.240 4.320 0.007 0.000 0.207 224 K C 2.128 178.694 176.600 -0.056 0.000 1.049 224 K CA 1.106 57.451 56.287 0.097 0.000 0.931 224 K CB -0.417 32.121 32.500 0.063 0.000 0.714 224 K HN 0.472 nan 8.250 nan 0.000 0.440 225 G N 0.305 108.966 108.800 -0.231 0.000 2.408 225 G HA2 -0.201 3.763 3.960 0.007 0.000 0.217 225 G HA3 -0.201 3.763 3.960 0.007 0.000 0.217 225 G C 1.142 175.919 174.900 -0.205 0.000 1.150 225 G CA 0.465 45.406 45.100 -0.266 0.000 0.776 225 G HN 0.124 nan 8.290 nan 0.000 0.542 226 F N -0.141 119.646 119.950 -0.272 0.000 2.234 226 F HA 0.277 4.808 4.527 0.006 0.000 0.299 226 F C 0.856 176.239 175.800 -0.695 0.000 1.087 226 F CA -0.232 57.445 58.000 -0.539 0.000 1.340 226 F CB -0.321 38.267 39.000 -0.688 0.000 1.031 226 F HN 0.038 nan 8.300 nan 0.000 0.500 227 F N 0.106 120.084 119.950 0.048 0.000 2.577 227 F HA 0.313 4.844 4.527 0.007 0.000 0.342 227 F C -1.648 174.008 175.800 -0.239 0.000 1.479 227 F CA -1.798 56.133 58.000 -0.114 0.000 1.110 227 F CB 0.231 39.112 39.000 -0.199 0.000 1.306 227 F HN -0.254 nan 8.300 nan 0.000 0.554 228 P HA -0.174 nan 4.420 nan 0.000 0.216 228 P C 1.882 179.132 177.300 -0.082 0.000 1.153 228 P CA 1.792 64.853 63.100 -0.064 0.000 0.858 228 P CB 0.223 31.893 31.700 -0.049 0.000 0.789 229 G N 0.378 109.143 108.800 -0.058 0.000 2.545 229 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 229 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 229 G C 1.803 176.636 174.900 -0.111 0.000 1.218 229 G CA 1.593 46.661 45.100 -0.053 0.000 0.787 229 G HN 0.241 nan 8.290 nan 0.000 0.571 230 S N 1.197 116.767 115.700 -0.217 0.000 2.387 230 S HA -0.121 4.353 4.470 0.007 0.000 0.230 230 S C 2.730 177.064 174.600 -0.444 0.000 1.035 230 S CA 1.436 59.399 58.200 -0.396 0.000 1.014 230 S CB -0.460 62.260 63.200 -0.800 0.000 0.836 230 S HN 0.664 nan 8.310 nan 0.000 0.466 231 A N 1.696 124.236 122.820 -0.467 0.000 1.902 231 A HA -0.160 4.164 4.320 0.007 0.000 0.217 231 A C 2.134 179.711 177.584 -0.012 0.000 1.181 231 A CA 1.258 53.211 52.037 -0.141 0.000 0.623 231 A CB -0.542 18.444 19.000 -0.023 0.000 0.818 231 A HN 0.609 nan 8.150 nan 0.000 0.443 232 Q N -0.197 119.584 119.800 -0.032 0.000 2.291 232 Q HA -0.052 4.292 4.340 0.007 0.000 0.205 232 Q C 1.846 177.863 176.000 0.027 0.000 0.970 232 Q CA 1.476 57.282 55.803 0.006 0.000 0.876 232 Q CB -0.219 28.518 28.738 -0.001 0.000 0.935 232 Q HN 0.586 nan 8.270 nan 0.000 0.455 233 S N -0.208 115.508 115.700 0.026 0.000 2.528 233 S HA 0.062 4.536 4.470 0.007 0.000 0.219 233 S C 0.491 175.157 174.600 0.110 0.000 0.985 233 S CA -0.126 58.111 58.200 0.061 0.000 0.914 233 S CB 0.327 63.562 63.200 0.060 0.000 0.776 233 S HN 0.421 nan 8.310 nan 0.000 0.526 234 C N 1.863 121.241 119.300 0.129 0.000 2.989 234 C HA 0.274 4.738 4.460 0.007 0.000 0.397 234 C C 1.103 176.207 174.990 0.191 0.000 1.022 234 C CA -0.892 58.235 59.018 0.181 0.000 1.232 234 C CB 0.488 28.395 27.740 0.279 0.000 1.638 234 C HN 0.554 nan 8.230 nan 0.000 0.534 235 E N 3.443 123.735 120.200 0.154 0.000 2.021 235 E HA -0.179 4.174 4.350 0.007 0.000 0.200 235 E C 1.336 178.036 176.600 0.165 0.000 1.015 235 E CA 1.604 58.093 56.400 0.148 0.000 0.824 235 E CB -0.122 29.647 29.700 0.114 0.000 0.762 235 E HN 0.811 nan 8.360 nan 0.000 0.454 236 A N 1.467 124.359 122.820 0.119 0.000 3.105 236 A HA 0.203 4.527 4.320 0.007 0.000 0.272 236 A C 1.132 178.647 177.584 -0.115 0.000 1.466 236 A CA -0.461 51.601 52.037 0.041 0.000 1.101 236 A CB -1.330 17.717 19.000 0.078 0.000 1.065 236 A HN 0.437 nan 8.150 nan 0.000 0.643 237 F N -1.107 118.708 119.950 -0.224 0.000 2.202 237 F HA -0.207 4.324 4.527 0.006 0.000 0.301 237 F C 1.281 176.759 175.800 -0.537 0.000 1.082 237 F CA 1.279 58.912 58.000 -0.612 0.000 1.313 237 F CB -0.616 38.193 39.000 -0.318 0.000 1.024 237 F HN 0.250 nan 8.300 nan 0.000 0.495 238 L N 0.528 121.129 121.223 -1.036 0.000 2.187 238 L HA -0.169 4.175 4.340 0.007 0.000 0.213 238 L C 2.571 179.332 176.870 -0.182 0.000 1.100 238 L CA 1.295 55.776 54.840 -0.599 0.000 0.765 238 L CB -0.683 41.136 42.059 -0.400 0.000 0.904 238 L HN 0.191 nan 8.230 nan 0.000 0.437 239 R N -0.858 119.557 120.500 -0.141 0.000 2.328 239 R HA -0.093 4.251 4.340 0.007 0.000 0.207 239 R C 1.752 178.143 176.300 0.152 0.000 1.056 239 R CA 0.559 56.691 56.100 0.054 0.000 1.016 239 R CB -0.363 30.002 30.300 0.109 0.000 0.872 239 R HN 0.612 nan 8.270 nan 0.000 0.471 240 H N 0.854 119.952 119.070 0.045 0.000 2.545 240 H HA 0.035 4.596 4.556 0.008 0.000 0.282 240 H C 0.140 175.471 175.328 0.005 0.000 1.020 240 H CA 0.052 56.122 56.048 0.037 0.000 1.243 240 H CB 0.091 29.885 29.762 0.052 0.000 1.377 240 H HN -0.018 nan 8.280 nan 0.000 0.581 241 K N -0.427 120.028 120.400 0.093 0.000 3.150 241 K HA -0.220 4.104 4.320 0.007 0.000 0.267 241 K C -0.031 176.587 176.600 0.029 0.000 1.028 241 K CA 0.690 56.993 56.287 0.027 0.000 0.753 241 K CB -1.228 31.234 32.500 -0.063 0.000 1.288 241 K HN 0.450 nan 8.250 nan 0.000 0.473 242 M N -0.860 118.754 119.600 0.024 0.000 2.289 242 M HA 0.031 4.515 4.480 0.007 0.000 0.335 242 M C -0.241 176.029 176.300 -0.051 0.000 0.961 242 M CA 0.119 55.397 55.300 -0.037 0.000 1.018 242 M CB 1.438 33.978 32.600 -0.101 0.000 1.678 242 M HN -0.000 nan 8.290 nan 0.000 0.589 243 T N 2.556 117.107 114.554 -0.006 0.000 2.758 243 T HA 0.640 4.994 4.350 0.007 0.000 0.285 243 T C -0.458 174.373 174.700 0.218 0.000 0.981 243 T CA -0.249 61.838 62.100 -0.022 0.000 0.965 243 T CB 1.249 70.051 68.868 -0.109 0.000 0.927 243 T HN 0.106 nan 8.240 nan 0.000 0.448 244 L N 4.391 125.806 121.223 0.321 0.000 2.329 244 L HA 0.687 5.031 4.340 0.007 0.000 0.279 244 L C -0.493 176.752 176.870 0.625 0.000 1.014 244 L CA -0.937 54.213 54.840 0.517 0.000 0.814 244 L CB 1.640 43.962 42.059 0.438 0.000 1.257 244 L HN 0.505 nan 8.230 nan 0.000 0.424 245 I N 1.730 122.700 120.570 0.667 0.000 2.512 245 I HA 0.219 4.393 4.170 0.007 0.000 0.287 245 I C 0.150 176.270 176.117 0.004 0.000 1.069 245 I CA -0.390 61.079 61.300 0.281 0.000 1.056 245 I CB 2.331 40.353 38.000 0.036 0.000 1.229 245 I HN 0.684 nan 8.210 nan 0.000 0.429 246 S N 6.613 121.997 115.700 -0.527 0.000 2.600 246 S HA 0.354 4.827 4.470 0.007 0.000 0.265 246 S C -1.642 172.431 174.600 -0.877 0.000 1.325 246 S CA -0.855 56.525 58.200 -1.367 0.000 1.002 246 S CB 0.811 63.154 63.200 -1.429 0.000 0.921 246 S HN 0.493 nan 8.310 nan 0.000 0.554 247 P HA -0.024 nan 4.420 nan 0.000 0.219 247 P C 1.642 178.721 177.300 -0.368 0.000 1.150 247 P CA 0.760 63.409 63.100 -0.752 0.000 0.814 247 P CB -0.151 31.292 31.700 -0.428 0.000 0.787 248 L N -1.389 119.653 121.223 -0.302 0.000 2.043 248 L HA -0.189 4.155 4.340 0.007 0.000 0.212 248 L C 2.743 179.527 176.870 -0.144 0.000 1.075 248 L CA 1.493 56.237 54.840 -0.160 0.000 0.752 248 L CB -0.937 41.028 42.059 -0.157 0.000 0.891 248 L HN -0.023 nan 8.230 nan 0.000 0.432 249 M N -0.609 118.857 119.600 -0.224 0.000 2.132 249 M HA -0.146 4.338 4.480 0.007 0.000 0.263 249 M C 2.340 178.646 176.300 0.009 0.000 1.065 249 M CA 1.647 56.879 55.300 -0.113 0.000 1.122 249 M CB -0.876 31.552 32.600 -0.286 0.000 1.365 249 M HN 0.232 nan 8.290 nan 0.000 0.411 250 L N -0.358 120.766 121.223 -0.166 0.000 1.976 250 L HA -0.264 4.080 4.340 0.007 0.000 0.209 250 L C 2.539 179.452 176.870 0.072 0.000 1.071 250 L CA 1.515 56.281 54.840 -0.123 0.000 0.746 250 L CB -0.910 40.869 42.059 -0.466 0.000 0.890 250 L HN 0.261 nan 8.230 nan 0.000 0.432 251 K N 0.877 121.348 120.400 0.118 0.000 2.034 251 K HA -0.286 4.038 4.320 0.007 0.000 0.214 251 K C 2.173 178.815 176.600 0.070 0.000 1.051 251 K CA 2.000 58.405 56.287 0.196 0.000 0.931 251 K CB -0.129 32.492 32.500 0.202 0.000 0.715 251 K HN 0.021 nan 8.250 nan 0.000 0.446 252 K N -1.064 119.344 120.400 0.014 0.000 2.280 252 K HA -0.133 4.191 4.320 0.007 0.000 0.202 252 K C 0.442 176.872 176.600 -0.284 0.000 1.047 252 K CA 1.191 57.404 56.287 -0.124 0.000 0.942 252 K CB 0.088 32.496 32.500 -0.153 0.000 0.739 252 K HN 0.272 nan 8.250 nan 0.000 0.457 253 Y N -0.238 120.068 120.300 0.011 0.000 2.720 253 Y HA 0.247 4.801 4.550 0.007 0.000 0.277 253 Y C 0.634 176.528 175.900 -0.010 0.000 1.144 253 Y CA -0.189 57.919 58.100 0.014 0.000 1.221 253 Y CB 0.987 39.484 38.460 0.062 0.000 1.163 253 Y HN 0.097 nan 8.280 nan 0.000 0.537 254 G N 1.819 110.658 108.800 0.065 0.000 2.395 254 G HA2 -0.268 3.696 3.960 0.007 0.000 0.292 254 G HA3 -0.268 3.696 3.960 0.007 0.000 0.292 254 G C -0.192 174.726 174.900 0.030 0.000 0.953 254 G CA 0.099 45.221 45.100 0.036 0.000 1.207 254 G HN 0.301 nan 8.290 nan 0.000 0.503 255 I N 1.180 121.794 120.570 0.073 0.000 2.339 255 I HA 0.268 4.442 4.170 0.007 0.000 0.290 255 I C -1.993 174.220 176.117 0.161 0.000 0.994 255 I CA -2.418 58.910 61.300 0.045 0.000 1.191 255 I CB 1.636 39.641 38.000 0.008 0.000 1.343 255 I HN -0.040 nan 8.210 nan 0.000 0.458 256 P HA 0.407 nan 4.420 nan 0.000 0.275 256 P C -0.967 176.487 177.300 0.257 0.000 1.227 256 P CA 0.101 63.248 63.100 0.078 0.000 0.781 256 P CB 0.521 32.188 31.700 -0.054 0.000 0.906 257 F N -0.744 119.270 119.950 0.107 0.000 2.741 257 F HA 0.769 5.300 4.527 0.007 0.000 0.313 257 F C -1.477 174.451 175.800 0.213 0.000 1.153 257 F CA -1.039 57.080 58.000 0.198 0.000 0.931 257 F CB 1.232 40.391 39.000 0.265 0.000 1.335 257 F HN 0.101 nan 8.300 nan 0.000 0.460 258 D N 0.221 120.786 120.400 0.276 0.000 2.531 258 D HA 0.585 5.229 4.640 0.007 0.000 0.244 258 D C -1.680 174.860 176.300 0.401 0.000 1.090 258 D CA -0.539 53.546 54.000 0.141 0.000 0.989 258 D CB 2.681 43.531 40.800 0.083 0.000 1.433 258 D HN 0.693 nan 8.370 nan 0.000 0.492 259 K N -0.078 120.484 120.400 0.269 0.000 2.385 259 K HA 0.796 5.120 4.320 0.007 0.000 0.248 259 K C -1.376 175.250 176.600 0.044 0.000 0.955 259 K CA -1.037 55.391 56.287 0.234 0.000 0.816 259 K CB 3.054 35.724 32.500 0.284 0.000 1.250 259 K HN 0.127 nan 8.250 nan 0.000 0.434 260 V N 0.606 120.495 119.914 -0.041 0.000 3.098 260 V HA 0.437 4.560 4.120 0.007 0.000 0.294 260 V C -1.776 174.241 176.094 -0.128 0.000 1.351 260 V CA -0.331 61.905 62.300 -0.107 0.000 0.999 260 V CB 2.679 34.452 31.823 -0.084 0.000 1.104 260 V HN 0.849 nan 8.190 nan 0.000 0.438 261 T N 5.284 119.724 114.554 -0.190 0.000 2.807 261 T HA 0.473 4.827 4.350 0.007 0.000 0.279 261 T C -0.841 173.793 174.700 -0.109 0.000 0.993 261 T CA -0.198 61.802 62.100 -0.166 0.000 0.970 261 T CB 1.324 70.032 68.868 -0.265 0.000 0.950 261 T HN 0.806 nan 8.240 nan 0.000 0.441 262 Q N 3.039 122.810 119.800 -0.047 0.000 2.293 262 Q HA 0.349 4.693 4.340 0.007 0.000 0.261 262 Q C -0.678 175.251 176.000 -0.118 0.000 0.960 262 Q CA -0.669 55.095 55.803 -0.065 0.000 0.882 262 Q CB 1.048 29.816 28.738 0.051 0.000 1.275 262 Q HN 0.581 nan 8.270 nan 0.000 0.445 263 E N 1.448 121.573 120.200 -0.126 0.000 2.259 263 E HA 0.506 4.860 4.350 0.007 0.000 0.257 263 E C -0.647 175.848 176.600 -0.176 0.000 0.998 263 E CA -0.865 55.457 56.400 -0.129 0.000 0.866 263 E CB 1.108 30.760 29.700 -0.079 0.000 1.220 263 E HN 0.773 nan 8.360 nan 0.000 0.415 264 A N -0.042 122.687 122.820 -0.153 0.000 2.561 264 A HA 0.329 4.653 4.320 0.007 0.000 0.234 264 A C 1.230 178.682 177.584 -0.219 0.000 1.055 264 A CA 1.024 52.940 52.037 -0.201 0.000 0.756 264 A CB -0.752 18.196 19.000 -0.087 0.000 0.986 264 A HN 0.860 nan 8.150 nan 0.000 0.505 265 G N 1.053 109.621 108.800 -0.387 0.000 2.189 265 G HA2 -0.235 3.729 3.960 0.007 0.000 0.267 265 G HA3 -0.235 3.729 3.960 0.007 0.000 0.267 265 G C 0.037 174.841 174.900 -0.161 0.000 0.975 265 G CA 0.851 45.816 45.100 -0.224 0.000 0.644 265 G HN 0.942 nan 8.290 nan 0.000 0.537 266 E N -0.925 119.098 120.200 -0.294 0.000 2.222 266 E HA 0.674 5.028 4.350 0.007 0.000 0.272 266 E C -0.640 175.852 176.600 -0.180 0.000 0.982 266 E CA -0.811 55.495 56.400 -0.158 0.000 0.842 266 E CB 1.112 30.740 29.700 -0.120 0.000 1.144 266 E HN 0.162 nan 8.360 nan 0.000 0.397 267 F N 1.281 121.295 119.950 0.106 0.000 2.458 267 F HA 0.422 4.953 4.527 0.006 0.000 0.330 267 F C 0.279 176.103 175.800 0.040 0.000 1.082 267 F CA -0.818 57.295 58.000 0.188 0.000 0.995 267 F CB 1.200 40.379 39.000 0.299 0.000 1.170 267 F HN 0.103 nan 8.300 nan 0.000 0.478 268 M N 4.256 123.975 119.600 0.199 0.000 2.530 268 M HA 0.480 4.964 4.480 0.007 0.000 0.307 268 M C -1.098 175.198 176.300 -0.006 0.000 1.161 268 M CA -0.645 54.594 55.300 -0.102 0.000 0.903 268 M CB 2.283 34.489 32.600 -0.657 0.000 1.711 268 M HN 0.261 nan 8.290 nan 0.000 0.451 269 I N 1.982 122.506 120.570 -0.076 0.000 2.433 269 I HA 0.438 4.612 4.170 0.007 0.000 0.292 269 I C 0.427 176.333 176.117 -0.351 0.000 1.001 269 I CA -0.373 60.855 61.300 -0.119 0.000 1.119 269 I CB 1.942 39.860 38.000 -0.136 0.000 1.289 269 I HN 0.714 nan 8.210 nan 0.000 0.438 270 T N 2.683 117.007 114.554 -0.383 0.000 2.925 270 T HA 0.738 5.092 4.350 0.007 0.000 0.285 270 T C -0.563 173.771 174.700 -0.610 0.000 1.021 270 T CA -0.384 61.469 62.100 -0.412 0.000 1.042 270 T CB 1.407 70.003 68.868 -0.453 0.000 1.037 270 T HN 0.151 nan 8.240 nan 0.000 0.481 271 F N 1.073 120.838 119.950 -0.309 0.000 2.541 271 F HA 0.567 5.098 4.527 0.007 0.000 0.331 271 F C -2.193 173.217 175.800 -0.651 0.000 1.057 271 F CA -2.755 54.878 58.000 -0.612 0.000 0.975 271 F CB 1.263 40.056 39.000 -0.346 0.000 1.246 271 F HN 0.364 nan 8.300 nan 0.000 0.484 272 P HA -0.089 nan 4.420 nan 0.000 0.262 272 P C -0.460 176.628 177.300 -0.353 0.000 1.182 272 P CA 0.839 63.550 63.100 -0.649 0.000 0.761 272 P CB -0.069 30.935 31.700 -1.159 0.000 0.795 273 Y N 1.324 121.447 120.300 -0.295 0.000 4.409 273 Y HA -0.236 4.317 4.550 0.006 0.000 0.228 273 Y C 0.640 176.439 175.900 -0.168 0.000 1.108 273 Y CA 1.316 59.306 58.100 -0.182 0.000 1.955 273 Y CB -1.691 36.785 38.460 0.028 0.000 1.615 273 Y HN 0.476 nan 8.280 nan 0.000 0.665 274 G N 1.063 109.778 108.800 -0.141 0.000 2.391 274 G HA2 0.356 4.320 3.960 0.007 0.000 0.305 274 G HA3 0.356 4.320 3.960 0.007 0.000 0.305 274 G C -0.678 174.235 174.900 0.021 0.000 1.072 274 G CA -0.386 44.705 45.100 -0.015 0.000 1.016 274 G HN 0.325 nan 8.290 nan 0.000 0.418 275 Y N 3.751 124.065 120.300 0.024 0.000 2.632 275 Y HA 0.157 4.711 4.550 0.006 0.000 0.329 275 Y C 1.407 177.586 175.900 0.465 0.000 1.174 275 Y CA 0.425 58.617 58.100 0.153 0.000 1.469 275 Y CB 0.450 38.986 38.460 0.126 0.000 1.242 275 Y HN 0.650 nan 8.280 nan 0.000 0.540 276 H N 1.063 120.368 119.070 0.391 0.000 2.980 276 H HA 0.940 5.500 4.556 0.007 0.000 0.367 276 H C -1.506 173.655 175.328 -0.278 0.000 1.206 276 H CA -1.368 54.793 56.048 0.190 0.000 1.126 276 H CB 1.526 31.500 29.762 0.353 0.000 1.838 276 H HN 0.650 nan 8.280 nan 0.000 0.552 277 A N 0.246 122.702 122.820 -0.607 0.000 2.599 277 A HA 0.849 5.173 4.320 0.007 0.000 0.290 277 A C -0.555 176.293 177.584 -1.228 0.000 1.101 277 A CA -0.214 51.170 52.037 -1.088 0.000 0.674 277 A CB 1.720 19.722 19.000 -1.664 0.000 1.277 277 A HN 1.364 nan 8.150 nan 0.000 0.419 278 G N -1.395 106.172 108.800 -2.055 0.000 2.435 278 G HA2 0.758 4.722 3.960 0.007 0.000 0.296 278 G HA3 0.758 4.722 3.960 0.007 0.000 0.296 278 G C -1.351 172.981 174.900 -0.946 0.000 1.240 278 G CA 0.288 44.535 45.100 -1.422 0.000 0.872 278 G HN 2.121 nan 8.290 nan 0.000 0.480 279 F N -1.412 118.148 119.950 -0.651 0.000 2.693 279 F HA 0.694 5.225 4.527 0.006 0.000 0.309 279 F C -1.150 174.497 175.800 -0.254 0.000 1.129 279 F CA -1.579 56.081 58.000 -0.567 0.000 0.948 279 F CB 1.062 39.334 39.000 -1.213 0.000 1.315 279 F HN 0.347 nan 8.300 nan 0.000 0.447 280 N N 0.961 119.635 118.700 -0.043 0.000 2.498 280 N HA 0.211 4.955 4.740 0.007 0.000 0.287 280 N C 0.441 176.174 175.510 0.371 0.000 1.097 280 N CA -0.466 52.623 53.050 0.065 0.000 0.973 280 N CB 1.112 39.602 38.487 0.005 0.000 1.153 280 N HN 0.852 nan 8.380 nan 0.000 0.472 281 H N 0.354 119.550 119.070 0.210 0.000 2.470 281 H HA 0.080 4.639 4.556 0.006 0.000 0.289 281 H C 1.146 176.739 175.328 0.441 0.000 1.033 281 H CA 0.290 56.574 56.048 0.394 0.000 1.331 281 H CB 0.767 30.675 29.762 0.243 0.000 1.414 281 H HN 0.683 nan 8.280 nan 0.000 0.545 282 G N -0.118 108.963 108.800 0.469 0.000 2.435 282 G HA2 0.133 4.097 3.960 0.007 0.000 0.296 282 G HA3 0.133 4.097 3.960 0.007 0.000 0.296 282 G C -1.690 173.470 174.900 0.432 0.000 1.240 282 G CA -0.908 44.457 45.100 0.441 0.000 0.872 282 G HN 0.063 nan 8.290 nan 0.000 0.480 283 F N 3.130 123.254 119.950 0.290 0.000 2.602 283 F HA 0.457 4.987 4.527 0.006 0.000 0.385 283 F C 0.449 176.417 175.800 0.280 0.000 1.063 283 F CA -0.148 58.052 58.000 0.334 0.000 1.233 283 F CB 0.030 39.223 39.000 0.321 0.000 1.067 283 F HN 0.841 nan 8.300 nan 0.000 0.564 284 N N 4.122 122.590 118.700 -0.386 0.000 3.339 284 N HA 0.387 5.131 4.740 0.007 0.000 0.275 284 N C -2.013 173.026 175.510 -0.785 0.000 1.514 284 N CA -0.825 51.879 53.050 -0.576 0.000 0.879 284 N CB 1.312 39.630 38.487 -0.283 0.000 1.557 284 N HN 0.695 nan 8.380 nan 0.000 0.524 285 C N 0.436 119.148 119.300 -0.979 0.000 2.817 285 C HA 0.897 5.361 4.460 0.007 0.000 0.385 285 C C -1.091 173.510 174.990 -0.647 0.000 1.050 285 C CA 0.090 58.529 59.018 -0.965 0.000 1.245 285 C CB -0.291 26.625 27.740 -1.374 0.000 1.706 285 C HN 1.007 nan 8.230 nan 0.000 0.488 286 A N 4.304 126.884 122.820 -0.399 0.000 2.354 286 A HA 0.917 5.241 4.320 0.007 0.000 0.321 286 A C -0.934 176.663 177.584 0.021 0.000 1.125 286 A CA -0.404 51.529 52.037 -0.173 0.000 0.799 286 A CB 1.395 20.304 19.000 -0.151 0.000 1.293 286 A HN 0.928 nan 8.150 nan 0.000 0.452 287 E N 0.129 120.434 120.200 0.176 0.000 2.288 287 E HA 0.675 5.028 4.350 0.007 0.000 0.268 287 E C -1.131 175.652 176.600 0.304 0.000 0.885 287 E CA -0.448 56.127 56.400 0.292 0.000 0.767 287 E CB 1.796 31.808 29.700 0.519 0.000 1.220 287 E HN 0.658 nan 8.360 nan 0.000 0.427 288 S N 1.496 117.375 115.700 0.297 0.000 2.552 288 S HA 0.587 5.061 4.470 0.007 0.000 0.272 288 S C -1.532 173.177 174.600 0.183 0.000 1.150 288 S CA -0.311 58.050 58.200 0.270 0.000 0.849 288 S CB 2.055 65.455 63.200 0.333 0.000 1.113 288 S HN 0.529 nan 8.310 nan 0.000 0.458 289 T N 2.053 116.681 114.554 0.122 0.000 2.739 289 T HA 0.497 4.851 4.350 0.007 0.000 0.303 289 T C -1.604 173.123 174.700 0.046 0.000 1.389 289 T CA -0.612 61.505 62.100 0.029 0.000 1.001 289 T CB 1.141 69.989 68.868 -0.034 0.000 1.436 289 T HN 0.710 nan 8.240 nan 0.000 0.500 290 N N 0.018 118.705 118.700 -0.022 0.000 2.472 290 N HA 0.814 5.558 4.740 0.007 0.000 0.289 290 N C -0.951 174.526 175.510 -0.054 0.000 1.156 290 N CA -0.623 52.376 53.050 -0.084 0.000 0.940 290 N CB 1.144 39.536 38.487 -0.158 0.000 1.200 290 N HN 0.529 nan 8.380 nan 0.000 0.511 291 F N -1.356 118.453 119.950 -0.235 0.000 2.869 291 F HA 0.925 5.456 4.527 0.007 0.000 0.325 291 F C -1.436 174.094 175.800 -0.450 0.000 1.184 291 F CA -1.183 56.624 58.000 -0.322 0.000 0.951 291 F CB 0.805 39.632 39.000 -0.288 0.000 1.421 291 F HN 0.465 nan 8.300 nan 0.000 0.501 292 A N 0.144 122.793 122.820 -0.286 0.000 2.569 292 A HA 0.903 5.227 4.320 0.007 0.000 0.290 292 A C -0.815 176.606 177.584 -0.272 0.000 1.136 292 A CA -0.166 51.585 52.037 -0.477 0.000 0.710 292 A CB 1.379 19.970 19.000 -0.683 0.000 1.303 292 A HN 1.529 nan 8.150 nan 0.000 0.413 293 T N -2.347 112.100 114.554 -0.178 0.000 2.812 293 T HA 0.510 4.864 4.350 0.007 0.000 0.294 293 T C 0.718 175.408 174.700 -0.018 0.000 1.159 293 T CA -0.665 61.368 62.100 -0.112 0.000 1.008 293 T CB 1.281 70.070 68.868 -0.132 0.000 1.289 293 T HN 0.566 nan 8.240 nan 0.000 0.514 294 R N -0.193 120.237 120.500 -0.117 0.000 2.117 294 R HA -0.082 4.262 4.340 0.007 0.000 0.243 294 R C 2.569 178.829 176.300 -0.067 0.000 1.143 294 R CA 1.674 57.648 56.100 -0.211 0.000 0.968 294 R CB -0.298 29.872 30.300 -0.217 0.000 0.863 294 R HN 0.641 nan 8.270 nan 0.000 0.444 295 R N 0.042 120.571 120.500 0.048 0.000 2.189 295 R HA -0.176 4.168 4.340 0.007 0.000 0.223 295 R C 1.906 178.352 176.300 0.243 0.000 1.092 295 R CA 1.279 57.450 56.100 0.118 0.000 0.989 295 R CB -0.239 30.147 30.300 0.143 0.000 0.876 295 R HN 0.369 nan 8.270 nan 0.000 0.457 296 W N 1.086 122.437 121.300 0.084 0.000 2.388 296 W HA -0.069 4.595 4.660 0.006 0.000 0.294 296 W C 1.298 177.840 176.519 0.037 0.000 1.212 296 W CA 1.034 58.437 57.345 0.097 0.000 1.271 296 W CB -0.221 29.253 29.460 0.023 0.000 1.126 296 W HN -0.004 nan 8.180 nan 0.000 0.535 297 I N 1.118 121.428 120.570 -0.432 0.000 2.147 297 I HA -0.417 3.757 4.170 0.007 0.000 0.245 297 I C 2.425 178.127 176.117 -0.692 0.000 1.059 297 I CA 2.247 63.062 61.300 -0.808 0.000 1.320 297 I CB -0.753 37.011 38.000 -0.393 0.000 1.021 297 I HN 0.064 nan 8.210 nan 0.000 0.415 298 E N 0.298 120.256 120.200 -0.403 0.000 2.072 298 E HA -0.202 4.152 4.350 0.007 0.000 0.191 298 E C 2.051 178.421 176.600 -0.384 0.000 0.985 298 E CA 1.544 57.726 56.400 -0.362 0.000 0.801 298 E CB -0.327 29.186 29.700 -0.311 0.000 0.750 298 E HN 0.510 nan 8.360 nan 0.000 0.452 299 Y N -0.301 119.768 120.300 -0.384 0.000 2.165 299 Y HA -0.088 4.466 4.550 0.006 0.000 0.286 299 Y C 2.368 178.017 175.900 -0.418 0.000 1.155 299 Y CA 1.409 59.323 58.100 -0.311 0.000 1.164 299 Y CB -0.847 37.525 38.460 -0.147 0.000 0.978 299 Y HN 0.202 nan 8.280 nan 0.000 0.513 300 G N -0.183 108.177 108.800 -0.735 0.000 2.432 300 G HA2 -0.243 3.721 3.960 0.007 0.000 0.219 300 G HA3 -0.243 3.721 3.960 0.007 0.000 0.219 300 G C 1.601 176.331 174.900 -0.283 0.000 1.135 300 G CA 0.931 45.649 45.100 -0.637 0.000 0.767 300 G HN 0.339 nan 8.290 nan 0.000 0.550 301 K N -0.248 119.967 120.400 -0.309 0.000 2.217 301 K HA 0.040 4.364 4.320 0.007 0.000 0.202 301 K C 2.408 179.003 176.600 -0.009 0.000 1.051 301 K CA 0.848 57.070 56.287 -0.107 0.000 0.952 301 K CB 0.042 32.427 32.500 -0.191 0.000 0.736 301 K HN 0.316 nan 8.250 nan 0.000 0.453 302 Q N 0.015 119.765 119.800 -0.083 0.000 2.319 302 Q HA 0.215 4.559 4.340 0.007 0.000 0.209 302 Q C -0.163 175.826 176.000 -0.019 0.000 0.884 302 Q CA -0.376 55.393 55.803 -0.056 0.000 0.938 302 Q CB 0.913 29.570 28.738 -0.134 0.000 1.098 302 Q HN 0.165 nan 8.270 nan 0.000 0.517 303 A N 1.189 124.020 122.820 0.019 0.000 2.567 303 A HA 0.157 4.481 4.320 0.007 0.000 0.240 303 A C 0.162 177.799 177.584 0.088 0.000 1.053 303 A CA 0.007 52.092 52.037 0.081 0.000 0.755 303 A CB 0.231 19.311 19.000 0.134 0.000 0.978 303 A HN 0.090 nan 8.150 nan 0.000 0.507 304 V N 4.848 124.824 119.914 0.103 0.000 2.461 304 V HA 0.284 4.408 4.120 0.007 0.000 0.275 304 V C 0.369 176.537 176.094 0.122 0.000 1.047 304 V CA 0.066 62.429 62.300 0.105 0.000 0.955 304 V CB 0.503 32.392 31.823 0.110 0.000 0.988 304 V HN 0.691 nan 8.190 nan 0.000 0.471 305 L N 3.804 125.095 121.223 0.114 0.000 2.322 305 L HA 0.499 4.843 4.340 0.007 0.000 0.269 305 L C 0.344 177.291 176.870 0.127 0.000 1.012 305 L CA -0.613 54.301 54.840 0.123 0.000 0.815 305 L CB 1.730 43.861 42.059 0.119 0.000 1.295 305 L HN 0.694 nan 8.230 nan 0.000 0.438 306 C N 1.511 120.899 119.300 0.147 0.000 2.517 306 C HA 0.013 4.477 4.460 0.007 0.000 0.403 306 C C 1.733 176.819 174.990 0.160 0.000 1.467 306 C CA 0.109 59.239 59.018 0.185 0.000 1.542 306 C CB -0.592 27.290 27.740 0.236 0.000 2.482 306 C HN 0.930 nan 8.230 nan 0.000 0.610 307 S N 2.980 118.775 115.700 0.159 0.000 2.556 307 S HA 0.008 4.482 4.470 0.007 0.000 0.216 307 S C 1.018 175.687 174.600 0.115 0.000 0.970 307 S CA 0.399 58.672 58.200 0.122 0.000 0.912 307 S CB -0.556 62.707 63.200 0.106 0.000 0.790 307 S HN 1.169 nan 8.310 nan 0.000 0.504 308 C N 0.551 119.935 119.300 0.140 0.000 3.491 308 C HA 0.577 5.041 4.460 0.007 0.000 0.298 308 C C 0.959 175.991 174.990 0.069 0.000 1.424 308 C CA -0.625 58.457 59.018 0.107 0.000 1.772 308 C CB -0.997 26.824 27.740 0.135 0.000 2.447 308 C HN 0.608 nan 8.230 nan 0.000 0.670 309 R N 0.534 121.082 120.500 0.079 0.000 3.774 309 R HA -0.180 4.164 4.340 0.007 0.000 0.320 309 R C 0.805 177.114 176.300 0.015 0.000 1.175 309 R CA 1.081 57.213 56.100 0.053 0.000 0.849 309 R CB -2.485 27.843 30.300 0.046 0.000 1.365 309 R HN 0.659 nan 8.270 nan 0.000 0.502 310 K N 0.592 120.970 120.400 -0.038 0.000 2.021 310 K HA -0.055 4.269 4.320 0.007 0.000 0.205 310 K C 0.709 177.297 176.600 -0.019 0.000 1.047 310 K CA 0.929 57.151 56.287 -0.109 0.000 0.943 310 K CB 0.021 32.287 32.500 -0.389 0.000 0.725 310 K HN 0.083 nan 8.250 nan 0.000 0.439 311 D N 0.684 121.117 120.400 0.055 0.000 2.380 311 D HA 0.086 4.729 4.640 0.007 0.000 0.230 311 D C 0.051 176.412 176.300 0.101 0.000 1.154 311 D CA -0.046 54.019 54.000 0.108 0.000 0.859 311 D CB 1.182 42.089 40.800 0.178 0.000 1.045 311 D HN -0.112 nan 8.370 nan 0.000 0.495 312 M N 3.223 122.872 119.600 0.082 0.000 2.371 312 M HA 0.183 4.667 4.480 0.007 0.000 0.246 312 M C -0.521 175.829 176.300 0.084 0.000 1.103 312 M CA -0.008 55.338 55.300 0.077 0.000 1.010 312 M CB 0.588 33.224 32.600 0.061 0.000 1.457 312 M HN 0.108 nan 8.290 nan 0.000 0.486 313 V N 2.039 122.008 119.914 0.092 0.000 2.521 313 V HA 0.160 4.284 4.120 0.007 0.000 0.286 313 V C 0.043 176.203 176.094 0.110 0.000 1.034 313 V CA 0.093 62.449 62.300 0.093 0.000 1.045 313 V CB 0.377 32.253 31.823 0.088 0.000 0.974 313 V HN 0.273 nan 8.190 nan 0.000 0.480 314 K N 5.490 125.959 120.400 0.114 0.000 2.651 314 K HA 0.491 4.815 4.320 0.007 0.000 0.259 314 K C -1.562 175.130 176.600 0.153 0.000 1.017 314 K CA -0.561 55.807 56.287 0.135 0.000 0.897 314 K CB 1.284 33.856 32.500 0.119 0.000 1.262 314 K HN 0.580 nan 8.250 nan 0.000 0.460 315 I N 2.368 123.056 120.570 0.197 0.000 2.353 315 I HA 0.144 4.317 4.170 0.007 0.000 0.293 315 I C 0.428 176.706 176.117 0.268 0.000 0.992 315 I CA -0.537 60.907 61.300 0.241 0.000 1.268 315 I CB 1.910 40.099 38.000 0.316 0.000 1.387 315 I HN 0.540 nan 8.210 nan 0.000 0.478 316 S N 5.902 121.753 115.700 0.251 0.000 2.516 316 S HA 0.107 4.580 4.470 0.007 0.000 0.282 316 S C 1.132 175.941 174.600 0.347 0.000 1.286 316 S CA -0.438 57.919 58.200 0.262 0.000 1.066 316 S CB 0.396 63.718 63.200 0.202 0.000 0.884 316 S HN 0.488 nan 8.310 nan 0.000 0.491 317 M N 3.270 123.087 119.600 0.360 0.000 2.514 317 M HA 0.030 4.514 4.480 0.007 0.000 0.258 317 M C 1.706 178.147 176.300 0.236 0.000 1.119 317 M CA 0.472 55.959 55.300 0.313 0.000 1.111 317 M CB -1.161 31.499 32.600 0.100 0.000 1.390 317 M HN 0.699 nan 8.290 nan 0.000 0.475 318 D N 0.366 120.970 120.400 0.339 0.000 2.106 318 D HA -0.173 4.471 4.640 0.007 0.000 0.191 318 D C 2.008 178.443 176.300 0.226 0.000 0.997 318 D CA 1.361 55.602 54.000 0.401 0.000 0.834 318 D CB 0.183 41.239 40.800 0.427 0.000 0.956 318 D HN 0.156 nan 8.370 nan 0.000 0.448 319 V N 0.068 120.028 119.914 0.076 0.000 2.380 319 V HA -0.271 3.853 4.120 0.007 0.000 0.251 319 V C 2.152 178.172 176.094 -0.124 0.000 1.063 319 V CA 1.687 63.921 62.300 -0.109 0.000 1.055 319 V CB -0.532 31.123 31.823 -0.280 0.000 0.657 319 V HN 0.149 nan 8.190 nan 0.000 0.455 320 F N -0.818 119.211 119.950 0.132 0.000 2.163 320 F HA -0.063 4.467 4.527 0.006 0.000 0.297 320 F C 2.278 178.168 175.800 0.150 0.000 1.094 320 F CA 1.716 59.852 58.000 0.226 0.000 1.290 320 F CB -0.609 38.502 39.000 0.185 0.000 1.017 320 F HN 0.008 nan 8.300 nan 0.000 0.483 321 V N 0.191 120.176 119.914 0.118 0.000 2.307 321 V HA -0.265 3.858 4.120 0.007 0.000 0.245 321 V C 2.466 178.646 176.094 0.144 0.000 1.045 321 V CA 1.864 64.156 62.300 -0.013 0.000 1.024 321 V CB -0.671 30.928 31.823 -0.373 0.000 0.651 321 V HN 0.232 nan 8.190 nan 0.000 0.449 322 R N 0.272 120.879 120.500 0.179 0.000 2.080 322 R HA -0.228 4.116 4.340 0.007 0.000 0.236 322 R C 2.489 178.725 176.300 -0.106 0.000 1.137 322 R CA 2.197 58.280 56.100 -0.029 0.000 0.943 322 R CB -0.260 29.887 30.300 -0.255 0.000 0.846 322 R HN 0.458 nan 8.270 nan 0.000 0.431 323 K N -0.896 119.405 120.400 -0.165 0.000 2.103 323 K HA -0.106 4.218 4.320 0.007 0.000 0.204 323 K C 1.251 177.551 176.600 -0.499 0.000 1.052 323 K CA 1.357 57.408 56.287 -0.393 0.000 0.945 323 K CB 0.128 32.279 32.500 -0.581 0.000 0.722 323 K HN 0.161 nan 8.250 nan 0.000 0.443 324 F N -0.201 119.770 119.950 0.035 0.000 2.727 324 F HA 0.213 4.744 4.527 0.006 0.000 0.302 324 F C 0.502 176.309 175.800 0.012 0.000 1.107 324 F CA -0.295 57.725 58.000 0.033 0.000 1.277 324 F CB 0.765 39.803 39.000 0.063 0.000 1.079 324 F HN -0.145 nan 8.300 nan 0.000 0.594 325 Q N 0.150 120.041 119.800 0.152 0.000 2.470 325 Q HA 0.193 4.537 4.340 0.007 0.000 0.389 325 Q C -2.142 173.914 176.000 0.094 0.000 0.888 325 Q CA -1.499 54.359 55.803 0.092 0.000 1.106 325 Q CB 0.763 29.524 28.738 0.039 0.000 1.368 325 Q HN 0.050 nan 8.270 nan 0.000 0.403 326 P HA -0.308 nan 4.420 nan 0.000 0.217 326 P C 1.408 178.764 177.300 0.094 0.000 1.162 326 P CA 1.624 64.755 63.100 0.052 0.000 0.901 326 P CB 0.184 31.886 31.700 0.004 0.000 0.793 327 E N 0.716 120.958 120.200 0.070 0.000 2.160 327 E HA -0.220 4.134 4.350 0.007 0.000 0.195 327 E C 1.664 178.323 176.600 0.099 0.000 0.991 327 E CA 1.536 57.978 56.400 0.070 0.000 0.810 327 E CB -0.921 28.806 29.700 0.045 0.000 0.742 327 E HN 0.325 nan 8.360 nan 0.000 0.466 328 R N -0.885 119.682 120.500 0.112 0.000 2.254 328 R HA 0.090 4.434 4.340 0.007 0.000 0.195 328 R C 2.101 178.518 176.300 0.196 0.000 0.957 328 R CA 0.470 56.641 56.100 0.118 0.000 1.024 328 R CB -0.531 29.810 30.300 0.067 0.000 0.952 328 R HN 0.119 nan 8.270 nan 0.000 0.484 329 Y N 2.337 122.708 120.300 0.118 0.000 2.069 329 Y HA -0.367 4.187 4.550 0.006 0.000 0.278 329 Y C 1.825 177.866 175.900 0.236 0.000 1.175 329 Y CA 1.882 60.106 58.100 0.207 0.000 1.134 329 Y CB 0.088 38.633 38.460 0.142 0.000 0.965 329 Y HN -0.198 nan 8.280 nan 0.000 0.498 330 K N -0.140 120.404 120.400 0.240 0.000 2.057 330 K HA -0.121 4.203 4.320 0.007 0.000 0.206 330 K C 1.995 178.609 176.600 0.025 0.000 1.050 330 K CA 1.281 57.636 56.287 0.113 0.000 0.935 330 K CB -0.684 31.900 32.500 0.140 0.000 0.715 330 K HN 0.354 nan 8.250 nan 0.000 0.439 331 L N -0.371 120.889 121.223 0.063 0.000 2.042 331 L HA -0.176 4.168 4.340 0.007 0.000 0.210 331 L C 2.006 178.898 176.870 0.037 0.000 1.076 331 L CA 1.606 56.470 54.840 0.041 0.000 0.749 331 L CB -0.343 41.751 42.059 0.058 0.000 0.893 331 L HN 0.399 nan 8.230 nan 0.000 0.432 332 W N 0.498 121.726 121.300 -0.120 0.000 2.355 332 W HA -0.246 4.418 4.660 0.006 0.000 0.309 332 W C 2.536 178.941 176.519 -0.190 0.000 1.206 332 W CA 1.848 59.103 57.345 -0.150 0.000 1.284 332 W CB -0.241 29.119 29.460 -0.167 0.000 1.145 332 W HN -0.060 nan 8.180 nan 0.000 0.502 333 K N 0.820 120.957 120.400 -0.438 0.000 2.057 333 K HA -0.019 4.305 4.320 0.007 0.000 0.207 333 K C 1.766 178.112 176.600 -0.423 0.000 1.049 333 K CA 1.685 57.580 56.287 -0.655 0.000 0.931 333 K CB -0.984 31.205 32.500 -0.519 0.000 0.714 333 K HN 0.070 nan 8.250 nan 0.000 0.440 334 A N -0.141 122.530 122.820 -0.248 0.000 2.416 334 A HA 0.330 4.654 4.320 0.007 0.000 0.252 334 A C 0.938 178.415 177.584 -0.177 0.000 1.353 334 A CA 0.491 52.424 52.037 -0.174 0.000 0.996 334 A CB -1.320 17.623 19.000 -0.095 0.000 0.961 334 A HN 0.408 nan 8.150 nan 0.000 0.523 335 G N -0.030 108.607 108.800 -0.272 0.000 2.361 335 G HA2 -0.318 3.646 3.960 0.007 0.000 0.294 335 G HA3 -0.318 3.646 3.960 0.007 0.000 0.294 335 G C 0.710 175.542 174.900 -0.113 0.000 1.004 335 G CA 1.113 46.080 45.100 -0.221 0.000 0.870 335 G HN 0.618 nan 8.290 nan 0.000 0.510 336 K N -0.578 119.776 120.400 -0.076 0.000 2.387 336 K HA 0.080 4.404 4.320 0.007 0.000 0.203 336 K C 0.290 176.893 176.600 0.006 0.000 1.030 336 K CA -0.322 55.947 56.287 -0.030 0.000 1.099 336 K CB 0.503 32.987 32.500 -0.027 0.000 0.863 336 K HN 0.259 nan 8.250 nan 0.000 0.529 337 D N 1.539 121.967 120.400 0.048 0.000 2.342 337 D HA -0.000 4.644 4.640 0.007 0.000 0.260 337 D C -0.043 176.280 176.300 0.038 0.000 1.278 337 D CA 0.298 54.344 54.000 0.077 0.000 0.910 337 D CB 0.380 41.289 40.800 0.182 0.000 1.079 337 D HN -0.070 nan 8.370 nan 0.000 0.496 338 N N 2.273 120.976 118.700 0.005 0.000 2.295 338 N HA 0.031 4.774 4.740 0.007 0.000 0.221 338 N C -0.478 175.007 175.510 -0.042 0.000 1.129 338 N CA -0.067 52.972 53.050 -0.019 0.000 0.836 338 N CB 0.375 38.850 38.487 -0.020 0.000 1.040 338 N HN 0.311 nan 8.380 nan 0.000 0.494 339 T N 0.217 114.741 114.554 -0.051 0.000 2.946 339 T HA 0.104 4.458 4.350 0.007 0.000 0.311 339 T C 0.570 175.196 174.700 -0.123 0.000 1.063 339 T CA 0.063 62.111 62.100 -0.086 0.000 1.139 339 T CB 1.325 70.131 68.868 -0.103 0.000 0.994 339 T HN -0.199 nan 8.240 nan 0.000 0.547 340 V N 4.471 124.303 119.914 -0.137 0.000 2.435 340 V HA 0.334 4.457 4.120 0.007 0.000 0.290 340 V C 0.601 176.545 176.094 -0.251 0.000 1.030 340 V CA -0.931 61.265 62.300 -0.174 0.000 0.881 340 V CB 1.272 33.014 31.823 -0.134 0.000 0.983 340 V HN 0.737 nan 8.190 nan 0.000 0.445 341 I N 3.498 123.846 120.570 -0.371 0.000 2.634 341 I HA 0.169 4.343 4.170 0.007 0.000 0.284 341 I C -0.019 175.782 176.117 -0.527 0.000 1.124 341 I CA 0.209 61.184 61.300 -0.542 0.000 1.417 341 I CB 0.682 38.157 38.000 -0.875 0.000 1.396 341 I HN 0.633 nan 8.210 nan 0.000 0.571 342 D N 5.043 125.202 120.400 -0.403 0.000 2.441 342 D HA 0.166 4.810 4.640 0.007 0.000 0.231 342 D C 0.884 177.081 176.300 -0.171 0.000 1.073 342 D CA -0.387 53.448 54.000 -0.275 0.000 0.850 342 D CB 0.622 41.343 40.800 -0.132 0.000 1.062 342 D HN 0.348 nan 8.370 nan 0.000 0.524 343 H N 2.009 121.100 119.070 0.036 0.000 2.545 343 H HA -0.052 4.508 4.556 0.006 0.000 0.282 343 H C 1.534 176.959 175.328 0.161 0.000 1.020 343 H CA 1.513 57.656 56.048 0.158 0.000 1.243 343 H CB -0.084 29.774 29.762 0.159 0.000 1.377 343 H HN 0.519 nan 8.280 nan 0.000 0.581 344 T N -1.487 113.165 114.554 0.164 0.000 3.043 344 T HA 0.069 4.423 4.350 0.007 0.000 0.263 344 T C 1.178 176.023 174.700 0.241 0.000 1.094 344 T CA -0.103 62.079 62.100 0.136 0.000 1.127 344 T CB -0.122 68.775 68.868 0.048 0.000 0.905 344 T HN 0.044 nan 8.240 nan 0.000 0.490 345 L N 3.716 125.033 121.223 0.156 0.000 2.455 345 L HA 0.277 4.621 4.340 0.007 0.000 0.272 345 L C -1.787 175.084 176.870 0.002 0.000 1.174 345 L CA -2.009 52.886 54.840 0.092 0.000 0.869 345 L CB 0.304 42.377 42.059 0.023 0.000 1.130 345 L HN 0.122 nan 8.230 nan 0.000 0.474 346 P HA -0.011 nan 4.420 nan 0.000 0.272 346 P C -0.168 177.051 177.300 -0.135 0.000 1.254 346 P CA -0.329 62.614 63.100 -0.261 0.000 0.795 346 P CB 0.533 32.178 31.700 -0.091 0.000 1.022 347 T N 0.171 114.660 114.554 -0.108 0.000 2.882 347 T HA 0.210 4.564 4.350 0.007 0.000 0.287 347 T C -1.456 173.235 174.700 -0.016 0.000 1.014 347 T CA -1.873 60.208 62.100 -0.030 0.000 1.049 347 T CB -0.273 68.597 68.868 0.004 0.000 1.001 347 T HN 0.202 nan 8.240 nan 0.000 0.525 348 P HA -0.089 nan 4.420 nan 0.000 0.217 348 P C 0.748 178.050 177.300 0.003 0.000 1.148 348 P CA 1.126 64.224 63.100 -0.004 0.000 0.834 348 P CB 0.091 31.788 31.700 -0.005 0.000 0.783 349 E N -1.241 118.960 120.200 0.002 0.000 2.515 349 E HA -0.016 4.338 4.350 0.007 0.000 0.201 349 E C 1.740 178.371 176.600 0.051 0.000 1.071 349 E CA 0.783 57.189 56.400 0.010 0.000 0.880 349 E CB -0.541 29.158 29.700 -0.001 0.000 0.828 349 E HN 0.252 nan 8.360 nan 0.000 0.540 350 A N 0.315 123.182 122.820 0.079 0.000 2.115 350 A HA 0.360 4.683 4.320 0.007 0.000 0.211 350 A C 2.213 179.884 177.584 0.146 0.000 1.169 350 A CA 0.609 52.776 52.037 0.218 0.000 0.787 350 A CB -0.135 18.949 19.000 0.140 0.000 0.858 350 A HN 0.265 nan 8.150 nan 0.000 0.474 351 A N 1.747 124.586 122.820 0.031 0.000 1.954 351 A HA -0.305 4.019 4.320 0.007 0.000 0.222 351 A C 1.853 179.403 177.584 -0.056 0.000 1.199 351 A CA 2.051 54.086 52.037 -0.004 0.000 0.657 351 A CB -0.791 18.196 19.000 -0.022 0.000 0.823 351 A HN 0.783 nan 8.150 nan 0.000 0.463 352 E N -1.533 118.545 120.200 -0.203 0.000 2.515 352 E HA 0.002 4.356 4.350 0.007 0.000 0.201 352 E C 0.080 176.429 176.600 -0.418 0.000 1.071 352 E CA 0.087 56.279 56.400 -0.348 0.000 0.880 352 E CB -0.297 29.106 29.700 -0.495 0.000 0.828 352 E HN 0.638 nan 8.360 nan 0.000 0.540 353 F N 0.000 119.971 119.950 0.035 0.000 2.286 353 F HA 0.000 4.531 4.527 0.006 0.000 0.279 353 F CA 0.000 58.038 58.000 0.063 0.000 1.383 353 F CB 0.000 39.053 39.000 0.089 0.000 1.145 353 F HN 0.000 nan 8.300 nan 0.000 0.574