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 2c5u_1_A DATA FIRST_RESID 0 DATA SEQUENCE SXQELFNNLX ELCKDSQRKF FYSDDVSASG RTYRIFSYNY ASYSDWLLPD DATA SEQUENCE ALECRGIXFE XDGEKPVRIA SRPXEKFFNL NENPFTXNID LNDVDYILTK DATA SEQUENCE EDGSLVSTYL DGDEILFKSK GSIKSEQALX ANGILXNINH HRLRDRLKEL DATA SEQUENCE AEDGFTANFE FVAPTNRIVL AYQEXKIILL NVRENETGEY ISYDDIYKDA DATA SEQUENCE TLRPYLVERY EIDSPKWIEE AKNAENIEGY VAVXKDGSHF KIKSDWYVSL DATA SEQUENCE HSTKSSLDNP EKLFKTIIDG ASDDLKAXYA DDEYSYRKIE AFETTYLKYL DATA SEQUENCE DRALFLVLDC HNKHCGKDRK TYAXEAQGVA KGAGXDHLFG IIXSLYQGYD DATA SEQUENCE SQEKVXCEIE QNFLKNYKKF IPEGY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.624 174.600 0.040 0.000 1.055 0 S CA 0.000 58.210 58.200 0.017 0.000 1.107 0 S CB 0.000 63.209 63.200 0.016 0.000 0.593 3 E N 0.559 120.796 120.200 0.062 0.000 2.072 3 E HA -0.082 4.299 4.350 0.051 0.000 0.191 3 E C 1.643 178.251 176.600 0.014 0.000 0.985 3 E CA 1.605 58.022 56.400 0.028 0.000 0.801 3 E CB -0.235 29.474 29.700 0.016 0.000 0.750 3 E HN 0.370 nan 8.360 nan 0.000 0.452 4 L N -0.139 121.116 121.223 0.054 0.000 2.046 4 L HA -0.026 4.345 4.340 0.051 0.000 0.208 4 L C 2.138 178.997 176.870 -0.019 0.000 1.077 4 L CA 1.832 56.698 54.840 0.043 0.000 0.747 4 L CB -0.971 41.162 42.059 0.123 0.000 0.896 4 L HN 0.290 nan 8.230 nan 0.000 0.432 5 F N 0.600 120.462 119.950 -0.147 0.000 2.134 5 F HA -0.231 4.326 4.527 0.051 0.000 0.299 5 F C 2.306 177.883 175.800 -0.371 0.000 1.097 5 F CA 1.845 59.556 58.000 -0.481 0.000 1.264 5 F CB -0.468 38.194 39.000 -0.564 0.000 1.001 5 F HN 0.259 nan 8.300 nan 0.000 0.479 6 N N 0.752 119.323 118.700 -0.215 0.000 2.120 6 N HA -0.193 4.577 4.740 0.051 0.000 0.188 6 N C 1.494 176.843 175.510 -0.269 0.000 1.024 6 N CA 1.404 54.312 53.050 -0.237 0.000 0.852 6 N CB -0.772 37.673 38.487 -0.070 0.000 1.003 6 N HN 0.377 nan 8.380 nan 0.000 0.424 7 N N 0.987 119.556 118.700 -0.218 0.000 2.188 7 N HA -0.028 4.743 4.740 0.051 0.000 0.184 7 N C 0.983 176.326 175.510 -0.277 0.000 1.018 7 N CA 0.287 53.220 53.050 -0.195 0.000 0.858 7 N CB -0.092 38.311 38.487 -0.140 0.000 0.989 7 N HN 0.243 nan 8.380 nan 0.000 0.426 11 L N 0.590 121.800 121.223 -0.022 0.000 2.217 11 L HA 0.004 4.374 4.340 0.051 0.000 0.211 11 L C 1.622 178.625 176.870 0.221 0.000 1.107 11 L CA 1.219 56.081 54.840 0.036 0.000 0.783 11 L CB -0.197 41.723 42.059 -0.231 0.000 0.919 11 L HN 0.276 nan 8.230 nan 0.000 0.442 12 C N -0.390 119.048 119.300 0.231 0.000 2.576 12 C HA -0.010 4.480 4.460 0.051 0.000 0.267 12 C C 2.500 177.597 174.990 0.178 0.000 1.364 12 C CA -0.038 59.145 59.018 0.275 0.000 1.723 12 C CB -0.942 27.026 27.740 0.379 0.000 1.778 12 C HN 0.405 nan 8.230 nan 0.000 0.572 13 K N 1.250 121.731 120.400 0.134 0.000 2.097 13 K HA -0.140 4.211 4.320 0.051 0.000 0.205 13 K C 1.522 178.165 176.600 0.071 0.000 1.050 13 K CA 1.569 57.909 56.287 0.089 0.000 0.938 13 K CB -0.148 32.389 32.500 0.062 0.000 0.718 13 K HN 0.456 nan 8.250 nan 0.000 0.442 14 D N 0.974 121.422 120.400 0.080 0.000 2.173 14 D HA -0.123 4.548 4.640 0.051 0.000 0.205 14 D C 0.153 176.474 176.300 0.034 0.000 1.002 14 D CA 1.749 55.778 54.000 0.048 0.000 0.881 14 D CB 0.182 41.017 40.800 0.059 0.000 1.062 14 D HN 0.184 nan 8.370 nan 0.000 0.459 15 S N -2.372 113.354 115.700 0.044 0.000 2.565 15 S HA 0.179 4.679 4.470 0.051 0.000 0.274 15 S C -0.026 174.590 174.600 0.027 0.000 1.144 15 S CA -0.889 57.323 58.200 0.019 0.000 0.849 15 S CB 1.288 64.482 63.200 -0.011 0.000 1.103 15 S HN 0.194 nan 8.310 nan 0.000 0.455 16 Q N 0.545 120.333 119.800 -0.020 0.000 2.443 16 Q HA -0.117 4.254 4.340 0.051 0.000 0.213 16 Q C 1.957 177.929 176.000 -0.046 0.000 0.982 16 Q CA 0.718 56.479 55.803 -0.070 0.000 0.894 16 Q CB -0.147 28.448 28.738 -0.237 0.000 0.947 16 Q HN 0.659 nan 8.270 nan 0.000 0.480 17 R N 1.151 121.638 120.500 -0.021 0.000 2.115 17 R HA -0.086 4.285 4.340 0.051 0.000 0.230 17 R C 1.535 177.871 176.300 0.060 0.000 1.111 17 R CA 1.101 57.217 56.100 0.027 0.000 0.976 17 R CB 0.223 30.502 30.300 -0.036 0.000 0.870 17 R HN 0.075 nan 8.270 nan 0.000 0.445 18 K N -0.810 119.577 120.400 -0.022 0.000 3.590 18 K HA 0.151 4.501 4.320 0.051 0.000 0.170 18 K C -0.359 176.111 176.600 -0.217 0.000 1.138 18 K CA -0.255 55.886 56.287 -0.245 0.000 1.560 18 K CB 0.083 32.389 32.500 -0.323 0.000 2.149 18 K HN -0.097 nan 8.250 nan 0.000 0.487 19 F N 1.526 121.570 119.950 0.157 0.000 2.394 19 F HA 0.333 4.890 4.527 0.051 0.000 0.340 19 F C -0.020 175.931 175.800 0.251 0.000 1.105 19 F CA -0.795 57.307 58.000 0.170 0.000 1.124 19 F CB 0.995 40.053 39.000 0.098 0.000 1.145 19 F HN 0.258 nan 8.300 nan 0.000 0.505 20 F N 1.536 121.650 119.950 0.274 0.000 2.711 20 F HA 0.750 5.307 4.527 0.051 0.000 0.313 20 F C -1.840 174.006 175.800 0.078 0.000 1.141 20 F CA -1.914 56.138 58.000 0.086 0.000 0.941 20 F CB 1.235 40.206 39.000 -0.049 0.000 1.349 20 F HN 0.422 nan 8.300 nan 0.000 0.464 21 Y N -0.130 120.195 120.300 0.041 0.000 2.605 21 Y HA 0.879 5.460 4.550 0.051 0.000 0.343 21 Y C -1.232 174.660 175.900 -0.012 0.000 1.036 21 Y CA -1.424 56.484 58.100 -0.321 0.000 1.065 21 Y CB 1.697 39.602 38.460 -0.925 0.000 1.288 21 Y HN 0.954 nan 8.280 nan 0.000 0.481 22 S N 0.667 116.496 115.700 0.215 0.000 2.536 22 S HA 0.489 4.990 4.470 0.051 0.000 0.271 22 S C -1.985 172.723 174.600 0.181 0.000 1.134 22 S CA -0.942 57.379 58.200 0.201 0.000 0.897 22 S CB 1.984 65.293 63.200 0.181 0.000 1.094 22 S HN 0.605 nan 8.310 nan 0.000 0.473 23 D N 1.802 122.304 120.400 0.170 0.000 2.177 23 D HA 0.679 5.350 4.640 0.051 0.000 0.247 23 D C -0.911 175.450 176.300 0.101 0.000 1.063 23 D CA 0.232 54.308 54.000 0.127 0.000 0.867 23 D CB 1.396 42.267 40.800 0.118 0.000 1.168 23 D HN 0.514 nan 8.370 nan 0.000 0.445 24 D N -0.062 120.406 120.400 0.112 0.000 2.601 24 D HA 0.490 5.161 4.640 0.051 0.000 0.230 24 D C -0.779 175.603 176.300 0.137 0.000 1.106 24 D CA -0.543 53.524 54.000 0.112 0.000 0.873 24 D CB 2.213 43.076 40.800 0.104 0.000 1.515 24 D HN -0.084 nan 8.370 nan 0.000 0.468 25 V N 1.159 121.145 119.914 0.119 0.000 2.487 25 V HA 0.472 4.623 4.120 0.051 0.000 0.298 25 V C 0.291 176.476 176.094 0.153 0.000 1.028 25 V CA -0.817 61.550 62.300 0.112 0.000 0.860 25 V CB 1.526 33.384 31.823 0.057 0.000 0.991 25 V HN 0.700 nan 8.190 nan 0.000 0.427 26 S N 4.003 119.840 115.700 0.229 0.000 2.645 26 S HA 0.569 5.070 4.470 0.051 0.000 0.266 26 S C 1.480 176.167 174.600 0.145 0.000 1.258 26 S CA 0.129 58.471 58.200 0.236 0.000 0.990 26 S CB 1.630 65.073 63.200 0.404 0.000 0.967 26 S HN 1.189 nan 8.310 nan 0.000 0.556 27 A N 1.301 124.193 122.820 0.121 0.000 2.032 27 A HA -0.071 4.280 4.320 0.051 0.000 0.221 27 A C 2.303 179.927 177.584 0.067 0.000 1.165 27 A CA 1.990 54.074 52.037 0.077 0.000 0.645 27 A CB -1.492 17.544 19.000 0.060 0.000 0.807 27 A HN 1.387 nan 8.150 nan 0.000 0.453 28 S N -2.328 113.424 115.700 0.087 0.000 2.562 28 S HA 0.368 4.869 4.470 0.051 0.000 0.221 28 S C 1.428 176.058 174.600 0.050 0.000 0.975 28 S CA 1.078 59.317 58.200 0.065 0.000 0.918 28 S CB -0.203 63.043 63.200 0.077 0.000 0.772 28 S HN 1.930 nan 8.310 nan 0.000 0.531 29 G N 1.174 110.008 108.800 0.057 0.000 2.175 29 G HA2 -0.242 3.749 3.960 0.051 0.000 0.244 29 G HA3 -0.242 3.749 3.960 0.051 0.000 0.244 29 G C 0.081 174.973 174.900 -0.013 0.000 0.982 29 G CA -0.211 44.904 45.100 0.025 0.000 0.641 29 G HN 0.584 nan 8.290 nan 0.000 0.527 30 R N 1.221 121.710 120.500 -0.019 0.000 2.490 30 R HA 0.473 4.844 4.340 0.051 0.000 0.280 30 R C 0.630 176.721 176.300 -0.348 0.000 1.077 30 R CA 0.612 56.593 56.100 -0.198 0.000 1.065 30 R CB 0.498 30.663 30.300 -0.224 0.000 1.003 30 R HN 0.367 nan 8.270 nan 0.000 0.470 31 T N 0.330 114.637 114.554 -0.411 0.000 2.744 31 T HA 0.389 4.769 4.350 0.051 0.000 0.291 31 T C -0.647 173.782 174.700 -0.451 0.000 0.957 31 T CA -0.602 61.315 62.100 -0.305 0.000 1.002 31 T CB 0.319 69.097 68.868 -0.149 0.000 0.919 31 T HN 0.335 nan 8.240 nan 0.000 0.468 32 Y N 1.239 121.539 120.300 0.000 0.000 2.485 32 Y HA 0.653 5.235 4.550 0.052 0.000 0.345 32 Y C 0.473 176.387 175.900 0.023 0.000 0.998 32 Y CA -1.433 56.667 58.100 -0.000 0.000 1.059 32 Y CB 2.111 40.526 38.460 -0.074 0.000 1.234 32 Y HN 0.688 nan 8.280 nan 0.000 0.461 33 R N 3.026 123.671 120.500 0.241 0.000 2.439 33 R HA 0.661 5.032 4.340 0.051 0.000 0.310 33 R C -1.882 174.540 176.300 0.204 0.000 0.955 33 R CA -0.352 55.834 56.100 0.143 0.000 0.853 33 R CB 0.673 31.006 30.300 0.055 0.000 1.171 33 R HN 0.789 nan 8.270 nan 0.000 0.449 34 I N 4.818 125.438 120.570 0.083 0.000 2.359 34 I HA 0.328 4.528 4.170 0.051 0.000 0.294 34 I C -0.747 175.350 176.117 -0.034 0.000 0.987 34 I CA -0.717 60.650 61.300 0.111 0.000 1.225 34 I CB 1.289 39.324 38.000 0.059 0.000 1.366 34 I HN 0.495 nan 8.210 nan 0.000 0.466 35 F N 4.079 124.116 119.950 0.146 0.000 2.427 35 F HA 0.482 5.039 4.527 0.050 0.000 0.346 35 F C 0.491 176.279 175.800 -0.020 0.000 1.120 35 F CA 0.012 58.062 58.000 0.084 0.000 1.033 35 F CB 1.578 40.662 39.000 0.141 0.000 1.126 35 F HN 0.415 nan 8.300 nan 0.000 0.462 36 S N 1.985 117.590 115.700 -0.160 0.000 2.911 36 S HA 0.752 5.252 4.470 0.051 0.000 0.319 36 S C -1.533 172.956 174.600 -0.185 0.000 1.154 36 S CA -0.860 57.203 58.200 -0.228 0.000 0.857 36 S CB 2.299 65.176 63.200 -0.537 0.000 1.279 36 S HN 0.575 nan 8.310 nan 0.000 0.593 37 Y N -0.833 119.337 120.300 -0.217 0.000 2.656 37 Y HA 0.624 5.205 4.550 0.051 0.000 0.334 37 Y C -0.480 175.491 175.900 0.118 0.000 1.179 37 Y CA -0.880 57.212 58.100 -0.014 0.000 1.050 37 Y CB 0.481 38.954 38.460 0.022 0.000 1.308 37 Y HN 0.474 nan 8.280 nan 0.000 0.456 38 N N 0.162 118.760 118.700 -0.170 0.000 2.724 38 N HA 0.158 4.929 4.740 0.051 0.000 0.226 38 N C -1.355 173.790 175.510 -0.608 0.000 1.030 38 N CA 0.680 53.448 53.050 -0.471 0.000 1.038 38 N CB 0.415 38.762 38.487 -0.232 0.000 1.475 38 N HN 0.617 nan 8.380 nan 0.000 0.472 39 Y N 0.081 120.437 120.300 0.094 0.000 2.391 39 Y HA 0.690 5.271 4.550 0.052 0.000 0.341 39 Y C -0.471 175.440 175.900 0.019 0.000 0.965 39 Y CA -1.159 57.039 58.100 0.164 0.000 1.067 39 Y CB 2.162 40.681 38.460 0.098 0.000 1.199 39 Y HN 0.029 nan 8.280 nan 0.000 0.450 40 A N 1.663 124.579 122.820 0.158 0.000 2.488 40 A HA 0.736 5.086 4.320 0.051 0.000 0.298 40 A C -0.586 176.965 177.584 -0.055 0.000 1.044 40 A CA -0.677 51.170 52.037 -0.315 0.000 0.693 40 A CB 1.045 19.291 19.000 -1.257 0.000 1.272 40 A HN 0.720 nan 8.150 nan 0.000 0.402 41 S N 1.129 116.798 115.700 -0.053 0.000 2.707 41 S HA 0.411 4.912 4.470 0.051 0.000 0.276 41 S C 0.950 175.700 174.600 0.251 0.000 1.179 41 S CA 0.051 58.334 58.200 0.139 0.000 0.992 41 S CB 0.277 63.536 63.200 0.099 0.000 1.030 41 S HN 1.111 nan 8.310 nan 0.000 0.554 42 Y N 1.446 121.864 120.300 0.197 0.000 2.165 42 Y HA -0.206 4.375 4.550 0.051 0.000 0.286 42 Y C 2.672 178.681 175.900 0.181 0.000 1.155 42 Y CA 2.263 60.489 58.100 0.210 0.000 1.164 42 Y CB -0.620 37.844 38.460 0.008 0.000 0.978 42 Y HN 0.838 nan 8.280 nan 0.000 0.513 43 S N -0.335 115.368 115.700 0.006 0.000 2.382 43 S HA -0.216 4.285 4.470 0.051 0.000 0.228 43 S C 1.580 176.159 174.600 -0.035 0.000 1.027 43 S CA 1.483 59.625 58.200 -0.097 0.000 0.991 43 S CB -0.566 62.636 63.200 0.003 0.000 0.823 43 S HN 0.553 nan 8.310 nan 0.000 0.469 44 D N 0.909 121.311 120.400 0.003 0.000 2.117 44 D HA -0.059 4.612 4.640 0.051 0.000 0.198 44 D C 1.446 177.846 176.300 0.168 0.000 0.982 44 D CA 0.968 54.990 54.000 0.037 0.000 0.828 44 D CB -0.560 40.143 40.800 -0.162 0.000 0.967 44 D HN 0.657 nan 8.370 nan 0.000 0.464 45 W N 1.125 122.592 121.300 0.279 0.000 2.538 45 W HA 0.017 4.708 4.660 0.051 0.000 0.254 45 W C 1.976 178.650 176.519 0.259 0.000 1.249 45 W CA -0.087 57.468 57.345 0.350 0.000 1.253 45 W CB -0.140 29.655 29.460 0.559 0.000 1.130 45 W HN -0.032 nan 8.180 nan 0.000 0.618 46 L N -0.207 121.169 121.223 0.254 0.000 2.418 46 L HA 0.059 4.430 4.340 0.051 0.000 0.218 46 L C 1.060 177.988 176.870 0.096 0.000 1.125 46 L CA -0.013 54.897 54.840 0.116 0.000 0.835 46 L CB -0.553 41.415 42.059 -0.151 0.000 0.953 46 L HN -0.125 nan 8.230 nan 0.000 0.454 47 L N 0.682 121.954 121.223 0.082 0.000 2.483 47 L HA 0.072 4.443 4.340 0.051 0.000 0.275 47 L C -1.856 175.010 176.870 -0.005 0.000 1.220 47 L CA -1.760 53.092 54.840 0.020 0.000 0.833 47 L CB -0.404 41.653 42.059 -0.005 0.000 1.102 47 L HN -0.211 nan 8.230 nan 0.000 0.490 48 P HA -0.076 nan 4.420 nan 0.000 0.256 48 P C -0.406 176.846 177.300 -0.079 0.000 1.173 48 P CA 0.534 63.611 63.100 -0.038 0.000 0.768 48 P CB 0.160 31.834 31.700 -0.045 0.000 0.758 49 D N 1.866 122.241 120.400 -0.042 0.000 3.039 49 D HA -0.263 4.408 4.640 0.051 0.000 0.222 49 D C 1.248 177.491 176.300 -0.094 0.000 1.179 49 D CA 1.390 55.356 54.000 -0.056 0.000 0.880 49 D CB -1.201 39.548 40.800 -0.085 0.000 1.115 49 D HN 0.463 nan 8.370 nan 0.000 0.416 50 A N 0.002 122.763 122.820 -0.098 0.000 1.933 50 A HA -0.091 4.260 4.320 0.051 0.000 0.218 50 A C 2.416 180.122 177.584 0.203 0.000 1.175 50 A CA 1.176 53.091 52.037 -0.203 0.000 0.628 50 A CB -0.411 18.514 19.000 -0.126 0.000 0.814 50 A HN 0.418 nan 8.150 nan 0.000 0.444 51 L N -0.384 120.984 121.223 0.241 0.000 2.450 51 L HA -0.098 4.273 4.340 0.051 0.000 0.224 51 L C 1.502 178.417 176.870 0.074 0.000 1.149 51 L CA 0.689 55.609 54.840 0.133 0.000 0.816 51 L CB -0.273 41.770 42.059 -0.026 0.000 0.932 51 L HN 0.338 nan 8.230 nan 0.000 0.449 52 E N -1.213 119.028 120.200 0.070 0.000 2.476 52 E HA 0.015 4.395 4.350 0.051 0.000 0.196 52 E C 0.608 177.264 176.600 0.094 0.000 1.029 52 E CA 0.129 56.561 56.400 0.053 0.000 0.896 52 E CB 0.245 29.951 29.700 0.011 0.000 1.012 52 E HN 0.265 nan 8.360 nan 0.000 0.475 53 C N 1.748 121.139 119.300 0.150 0.000 2.285 53 C HA 0.282 4.773 4.460 0.051 0.000 0.361 53 C C 0.852 176.065 174.990 0.371 0.000 1.361 53 C CA -0.240 58.907 59.018 0.216 0.000 1.775 53 C CB -1.529 26.252 27.740 0.067 0.000 2.409 53 C HN 0.126 nan 8.230 nan 0.000 0.572 54 R N 0.017 120.699 120.500 0.303 0.000 2.681 54 R HA 0.443 4.813 4.340 0.051 0.000 0.277 54 R C 0.906 177.329 176.300 0.205 0.000 1.563 54 R CA 0.615 56.912 56.100 0.328 0.000 1.673 54 R CB -0.291 30.208 30.300 0.332 0.000 1.258 54 R HN 0.566 nan 8.270 nan 0.000 0.650 55 G N 2.108 111.017 108.800 0.182 0.000 2.201 55 G HA2 -0.244 3.747 3.960 0.051 0.000 0.212 55 G HA3 -0.244 3.747 3.960 0.051 0.000 0.212 55 G C 0.234 175.211 174.900 0.129 0.000 0.994 55 G CA -0.015 45.165 45.100 0.132 0.000 0.644 55 G HN 0.504 nan 8.290 nan 0.000 0.508 62 G N 3.086 111.849 108.800 -0.062 0.000 2.559 62 G HA2 -0.296 3.695 3.960 0.051 0.000 0.282 62 G HA3 -0.296 3.695 3.960 0.051 0.000 0.282 62 G C 0.559 175.435 174.900 -0.040 0.000 1.177 62 G CA 0.377 45.454 45.100 -0.039 0.000 0.960 62 G HN 0.399 nan 8.290 nan 0.000 0.540 63 E N 1.244 121.425 120.200 -0.032 0.000 2.498 63 E HA 0.179 4.559 4.350 0.051 0.000 0.203 63 E C 0.826 177.392 176.600 -0.057 0.000 1.013 63 E CA 0.106 56.502 56.400 -0.008 0.000 0.927 63 E CB 0.700 30.420 29.700 0.034 0.000 1.012 63 E HN 0.470 nan 8.360 nan 0.000 0.482 64 K N 2.539 122.863 120.400 -0.126 0.000 2.213 64 K HA 0.247 4.598 4.320 0.051 0.000 0.270 64 K C -2.552 173.847 176.600 -0.334 0.000 1.002 64 K CA -2.101 54.062 56.287 -0.206 0.000 0.868 64 K CB 1.483 33.913 32.500 -0.117 0.000 1.093 64 K HN -0.192 nan 8.250 nan 0.000 0.454 65 P HA -0.013 nan 4.420 nan 0.000 0.281 65 P C 0.570 177.743 177.300 -0.211 0.000 1.252 65 P CA -0.360 62.426 63.100 -0.523 0.000 0.778 65 P CB 1.418 32.525 31.700 -0.989 0.000 0.895 66 V N 1.723 121.576 119.914 -0.102 0.000 2.685 66 V HA 0.199 4.350 4.120 0.051 0.000 0.244 66 V C 0.881 176.970 176.094 -0.008 0.000 1.054 66 V CA 0.853 63.121 62.300 -0.053 0.000 1.076 66 V CB -0.818 30.974 31.823 -0.051 0.000 0.725 66 V HN 0.738 nan 8.190 nan 0.000 0.467 67 R N -0.695 119.828 120.500 0.039 0.000 2.728 67 R HA 0.502 4.873 4.340 0.051 0.000 0.274 67 R C -1.716 174.594 176.300 0.018 0.000 1.032 67 R CA -0.993 55.125 56.100 0.031 0.000 0.866 67 R CB 1.027 31.332 30.300 0.009 0.000 1.263 67 R HN 0.146 nan 8.270 nan 0.000 0.475 68 I N 2.422 122.916 120.570 -0.126 0.000 2.322 68 I HA 0.212 4.413 4.170 0.051 0.000 0.292 68 I C 1.154 177.171 176.117 -0.166 0.000 1.060 68 I CA -0.182 60.901 61.300 -0.362 0.000 1.309 68 I CB 1.643 39.379 38.000 -0.439 0.000 1.415 68 I HN 0.922 nan 8.210 nan 0.000 0.492 69 A N 4.337 127.106 122.820 -0.085 0.000 1.975 69 A HA 0.066 4.416 4.320 0.051 0.000 0.215 69 A C 1.065 178.642 177.584 -0.011 0.000 1.170 69 A CA 0.686 52.737 52.037 0.024 0.000 0.656 69 A CB 0.178 19.258 19.000 0.134 0.000 0.821 69 A HN 0.579 nan 8.150 nan 0.000 0.449 70 S N -1.584 114.067 115.700 -0.082 0.000 2.546 70 S HA 0.610 5.110 4.470 0.051 0.000 0.272 70 S C -1.219 173.335 174.600 -0.077 0.000 1.140 70 S CA -0.673 57.503 58.200 -0.039 0.000 0.920 70 S CB 1.307 64.500 63.200 -0.012 0.000 1.083 70 S HN 0.293 nan 8.310 nan 0.000 0.476 71 R N 4.262 124.734 120.500 -0.048 0.000 2.443 71 R HA 0.484 4.854 4.340 0.051 0.000 0.287 71 R C -2.615 173.681 176.300 -0.007 0.000 1.425 71 R CA -1.900 54.161 56.100 -0.065 0.000 1.300 71 R CB 0.984 31.211 30.300 -0.123 0.000 1.129 71 R HN 0.428 nan 8.270 nan 0.000 0.577 75 K N 1.379 121.670 120.400 -0.183 0.000 2.401 75 K HA 0.405 4.756 4.320 0.051 0.000 0.278 75 K C -0.713 175.501 176.600 -0.643 0.000 1.018 75 K CA 0.037 55.996 56.287 -0.545 0.000 0.981 75 K CB -0.103 31.766 32.500 -1.053 0.000 0.933 75 K HN 0.429 nan 8.250 nan 0.000 0.477 76 F N 1.679 121.129 119.950 -0.834 0.000 2.620 76 F HA 0.719 5.276 4.527 0.050 0.000 0.320 76 F C -1.072 174.210 175.800 -0.864 0.000 1.069 76 F CA -1.351 56.206 58.000 -0.738 0.000 0.953 76 F CB 1.031 39.895 39.000 -0.227 0.000 1.322 76 F HN 0.266 nan 8.300 nan 0.000 0.479 77 F N -0.384 119.673 119.950 0.179 0.000 2.654 77 F HA 0.500 5.058 4.527 0.052 0.000 0.334 77 F C -0.265 175.702 175.800 0.279 0.000 1.078 77 F CA -1.335 56.747 58.000 0.138 0.000 0.986 77 F CB 1.088 40.166 39.000 0.130 0.000 1.362 77 F HN 0.442 nan 8.300 nan 0.000 0.498 78 N N 0.282 119.251 118.700 0.447 0.000 2.444 78 N HA 0.322 5.092 4.740 0.051 0.000 0.255 78 N C -1.013 174.698 175.510 0.335 0.000 1.255 78 N CA -0.584 52.693 53.050 0.379 0.000 0.933 78 N CB 0.433 39.092 38.487 0.287 0.000 1.143 78 N HN 0.387 nan 8.380 nan 0.000 0.453 79 L N 2.344 123.734 121.223 0.277 0.000 2.456 79 L HA 0.065 4.436 4.340 0.051 0.000 0.272 79 L C 0.266 177.160 176.870 0.041 0.000 1.189 79 L CA 0.371 55.217 54.840 0.010 0.000 0.846 79 L CB -0.121 41.835 42.059 -0.172 0.000 1.111 79 L HN 0.598 nan 8.230 nan 0.000 0.475 80 N N 2.085 120.779 118.700 -0.011 0.000 2.741 80 N HA -0.261 4.510 4.740 0.051 0.000 0.251 80 N C 0.950 176.544 175.510 0.140 0.000 1.112 80 N CA 1.357 54.410 53.050 0.006 0.000 0.750 80 N CB -0.851 37.614 38.487 -0.036 0.000 1.119 80 N HN 0.908 nan 8.380 nan 0.000 0.561 81 E N 0.769 121.070 120.200 0.168 0.000 2.122 81 E HA -0.096 4.285 4.350 0.051 0.000 0.190 81 E C 0.380 177.068 176.600 0.145 0.000 0.977 81 E CA 1.219 57.747 56.400 0.213 0.000 0.820 81 E CB 0.276 30.107 29.700 0.218 0.000 0.770 81 E HN 0.667 nan 8.360 nan 0.000 0.462 82 N N -2.773 115.935 118.700 0.014 0.000 3.116 82 N HA 0.168 4.939 4.740 0.051 0.000 0.244 82 N C -2.592 172.746 175.510 -0.287 0.000 1.485 82 N CA -1.161 51.788 53.050 -0.168 0.000 0.884 82 N CB 0.769 39.089 38.487 -0.279 0.000 1.415 82 N HN -0.373 nan 8.380 nan 0.000 0.524 83 P HA -0.095 nan 4.420 nan 0.000 0.218 83 P C 0.648 177.815 177.300 -0.221 0.000 1.150 83 P CA 1.444 64.232 63.100 -0.520 0.000 0.841 83 P CB -0.083 31.074 31.700 -0.906 0.000 0.784 84 F N -0.526 119.380 119.950 -0.073 0.000 2.161 84 F HA -0.153 4.406 4.527 0.052 0.000 0.300 84 F C 1.683 177.521 175.800 0.062 0.000 1.089 84 F CA 1.086 59.140 58.000 0.091 0.000 1.282 84 F CB -0.780 38.312 39.000 0.154 0.000 1.010 84 F HN 0.031 nan 8.300 nan 0.000 0.485 88 I N 0.850 121.374 120.570 -0.075 0.000 2.474 88 I HA 0.146 4.346 4.170 0.051 0.000 0.287 88 I C 0.406 176.496 176.117 -0.046 0.000 1.048 88 I CA -0.090 61.170 61.300 -0.067 0.000 1.383 88 I CB 0.835 38.736 38.000 -0.164 0.000 1.412 88 I HN 0.173 nan 8.210 nan 0.000 0.531 89 D N 6.775 127.172 120.400 -0.005 0.000 2.374 89 D HA 0.108 4.779 4.640 0.051 0.000 0.240 89 D C 1.165 177.490 176.300 0.042 0.000 1.229 89 D CA -0.141 53.866 54.000 0.011 0.000 0.895 89 D CB 0.693 41.505 40.800 0.019 0.000 1.046 89 D HN 0.397 nan 8.370 nan 0.000 0.498 90 L N 3.467 124.714 121.223 0.041 0.000 2.261 90 L HA -0.173 4.198 4.340 0.051 0.000 0.216 90 L C 1.913 178.867 176.870 0.140 0.000 1.114 90 L CA 0.608 55.517 54.840 0.115 0.000 0.777 90 L CB -0.359 41.747 42.059 0.079 0.000 0.910 90 L HN 0.339 nan 8.230 nan 0.000 0.440 91 N N -0.206 118.543 118.700 0.083 0.000 2.550 91 N HA -0.149 4.622 4.740 0.051 0.000 0.186 91 N C 1.108 176.654 175.510 0.060 0.000 1.110 91 N CA 0.672 53.764 53.050 0.071 0.000 0.912 91 N CB 0.073 38.586 38.487 0.043 0.000 0.968 91 N HN 0.191 nan 8.380 nan 0.000 0.448 92 D N -0.403 120.036 120.400 0.065 0.000 2.328 92 D HA 0.038 4.709 4.640 0.051 0.000 0.226 92 D C -0.343 175.977 176.300 0.033 0.000 1.066 92 D CA 0.101 54.125 54.000 0.041 0.000 0.861 92 D CB 0.423 41.246 40.800 0.038 0.000 0.912 92 D HN 0.026 nan 8.370 nan 0.000 0.521 93 V N 1.947 121.907 119.914 0.076 0.000 2.521 93 V HA -0.062 4.089 4.120 0.051 0.000 0.286 93 V C 1.429 177.467 176.094 -0.094 0.000 1.034 93 V CA 0.166 62.480 62.300 0.022 0.000 1.045 93 V CB 1.662 33.575 31.823 0.151 0.000 0.974 93 V HN -0.013 nan 8.190 nan 0.000 0.480 94 D N 3.592 123.851 120.400 -0.236 0.000 2.106 94 D HA 0.007 4.678 4.640 0.051 0.000 0.203 94 D C 0.175 176.365 176.300 -0.183 0.000 0.977 94 D CA 1.602 55.465 54.000 -0.229 0.000 0.844 94 D CB 0.351 40.929 40.800 -0.370 0.000 1.002 94 D HN 0.651 nan 8.370 nan 0.000 0.461 95 Y N -1.199 118.938 120.300 -0.272 0.000 2.764 95 Y HA 0.474 5.055 4.550 0.052 0.000 0.331 95 Y C -0.819 174.801 175.900 -0.467 0.000 1.280 95 Y CA -1.754 56.133 58.100 -0.355 0.000 1.065 95 Y CB 0.504 38.761 38.460 -0.338 0.000 1.319 95 Y HN -0.066 nan 8.280 nan 0.000 0.453 96 I N 0.181 120.625 120.570 -0.210 0.000 3.002 96 I HA 0.839 5.039 4.170 0.051 0.000 0.310 96 I C -1.645 174.470 176.117 -0.003 0.000 1.087 96 I CA -1.400 59.699 61.300 -0.336 0.000 1.017 96 I CB 2.562 40.069 38.000 -0.822 0.000 1.226 96 I HN 0.622 nan 8.210 nan 0.000 0.443 97 L N 1.760 123.016 121.223 0.055 0.000 2.370 97 L HA 0.468 4.838 4.340 0.051 0.000 0.266 97 L C -0.042 177.001 176.870 0.287 0.000 1.002 97 L CA -0.823 54.103 54.840 0.144 0.000 0.818 97 L CB 2.261 44.357 42.059 0.061 0.000 1.325 97 L HN 0.628 nan 8.230 nan 0.000 0.418 98 T N 1.573 116.325 114.554 0.331 0.000 2.867 98 T HA -0.003 4.377 4.350 0.051 0.000 0.297 98 T C 0.135 174.860 174.700 0.041 0.000 0.989 98 T CA 0.238 62.455 62.100 0.196 0.000 1.159 98 T CB 0.134 69.132 68.868 0.217 0.000 0.928 98 T HN 0.349 nan 8.240 nan 0.000 0.538 99 K N 3.388 123.728 120.400 -0.100 0.000 2.273 99 K HA 0.167 4.518 4.320 0.051 0.000 0.287 99 K C 0.083 176.656 176.600 -0.046 0.000 1.089 99 K CA -0.485 55.769 56.287 -0.055 0.000 0.909 99 K CB 0.423 32.869 32.500 -0.090 0.000 1.123 99 K HN 0.424 nan 8.250 nan 0.000 0.473 100 E N 2.292 122.513 120.200 0.035 0.000 2.383 100 E HA -0.000 4.380 4.350 0.051 0.000 0.264 100 E C -1.051 175.609 176.600 0.100 0.000 1.050 100 E CA 0.100 56.568 56.400 0.113 0.000 0.896 100 E CB 0.963 30.711 29.700 0.081 0.000 0.982 100 E HN 0.441 nan 8.360 nan 0.000 0.424 101 D N 2.203 122.750 120.400 0.246 0.000 2.479 101 D HA 0.452 5.122 4.640 0.051 0.000 0.247 101 D C -0.130 176.287 176.300 0.196 0.000 1.119 101 D CA -0.170 53.962 54.000 0.221 0.000 0.922 101 D CB -0.001 40.981 40.800 0.302 0.000 1.014 101 D HN 0.422 nan 8.370 nan 0.000 0.510 102 G N 0.616 109.454 108.800 0.063 0.000 3.433 102 G HA2 0.480 4.471 3.960 0.051 0.000 0.173 102 G HA3 0.480 4.471 3.960 0.051 0.000 0.173 102 G C -0.969 173.980 174.900 0.082 0.000 1.196 102 G CA -0.533 44.584 45.100 0.027 0.000 1.062 102 G HN 0.243 nan 8.290 nan 0.000 0.699 103 S N -0.227 115.540 115.700 0.111 0.000 2.571 103 S HA 0.520 5.021 4.470 0.051 0.000 0.284 103 S C -1.025 173.643 174.600 0.113 0.000 1.128 103 S CA -0.411 57.860 58.200 0.118 0.000 0.970 103 S CB 1.974 65.255 63.200 0.136 0.000 1.039 103 S HN 0.733 nan 8.310 nan 0.000 0.485 104 L N 4.802 126.079 121.223 0.090 0.000 2.453 104 L HA 0.549 4.919 4.340 0.051 0.000 0.272 104 L C -0.570 176.356 176.870 0.095 0.000 1.182 104 L CA 0.240 55.143 54.840 0.104 0.000 0.858 104 L CB 0.474 42.594 42.059 0.102 0.000 1.120 104 L HN 0.519 nan 8.230 nan 0.000 0.474 105 V N 1.744 121.730 119.914 0.120 0.000 2.709 105 V HA 0.830 4.980 4.120 0.051 0.000 0.308 105 V C -0.293 175.996 176.094 0.325 0.000 1.062 105 V CA -0.491 61.874 62.300 0.109 0.000 0.901 105 V CB 1.507 33.204 31.823 -0.209 0.000 1.003 105 V HN 0.812 nan 8.190 nan 0.000 0.425 106 S N 2.371 118.302 115.700 0.385 0.000 2.526 106 S HA 0.745 5.246 4.470 0.051 0.000 0.293 106 S C 0.188 175.012 174.600 0.374 0.000 1.092 106 S CA -0.366 58.067 58.200 0.388 0.000 0.980 106 S CB 1.914 65.250 63.200 0.226 0.000 1.048 106 S HN 1.250 nan 8.310 nan 0.000 0.483 107 T N 0.429 115.116 114.554 0.223 0.000 2.868 107 T HA 0.626 5.007 4.350 0.051 0.000 0.292 107 T C -0.648 174.096 174.700 0.074 0.000 1.028 107 T CA -0.375 61.683 62.100 -0.070 0.000 1.059 107 T CB 0.127 68.884 68.868 -0.184 0.000 0.991 107 T HN 0.780 nan 8.240 nan 0.000 0.531 108 Y N -0.022 120.170 120.300 -0.179 0.000 2.521 108 Y HA 0.620 5.204 4.550 0.056 0.000 0.328 108 Y C -1.845 173.974 175.900 -0.135 0.000 1.151 108 Y CA -1.838 56.175 58.100 -0.145 0.000 1.054 108 Y CB 0.723 39.060 38.460 -0.205 0.000 1.338 108 Y HN 0.726 nan 8.280 nan 0.000 0.453 109 L N 3.498 124.715 121.223 -0.011 0.000 2.265 109 L HA 0.467 4.838 4.340 0.051 0.000 0.288 109 L C -0.927 175.985 176.870 0.070 0.000 1.058 109 L CA 0.224 55.027 54.840 -0.063 0.000 0.809 109 L CB 0.860 42.914 42.059 -0.009 0.000 1.179 109 L HN 0.822 nan 8.230 nan 0.000 0.429 110 D N 4.428 124.816 120.400 -0.021 0.000 2.462 110 D HA 0.563 5.234 4.640 0.051 0.000 0.249 110 D C 0.699 177.041 176.300 0.071 0.000 1.117 110 D CA 0.764 54.852 54.000 0.148 0.000 0.900 110 D CB 0.567 41.446 40.800 0.132 0.000 1.039 110 D HN 0.848 nan 8.370 nan 0.000 0.516 111 G N 3.926 112.774 108.800 0.080 0.000 2.595 111 G HA2 -0.328 3.663 3.960 0.051 0.000 0.297 111 G HA3 -0.328 3.663 3.960 0.051 0.000 0.297 111 G C 0.615 175.521 174.900 0.010 0.000 1.181 111 G CA 0.369 45.492 45.100 0.039 0.000 0.963 111 G HN 0.537 nan 8.290 nan 0.000 0.541 112 D N 2.126 122.523 120.400 -0.005 0.000 2.395 112 D HA 0.232 4.903 4.640 0.051 0.000 0.213 112 D C 0.339 176.613 176.300 -0.043 0.000 1.110 112 D CA 0.316 54.305 54.000 -0.019 0.000 0.835 112 D CB 0.487 41.280 40.800 -0.013 0.000 0.965 112 D HN 0.429 nan 8.370 nan 0.000 0.505 113 E N 0.878 121.041 120.200 -0.061 0.000 2.191 113 E HA 0.305 4.685 4.350 0.051 0.000 0.274 113 E C -0.379 176.104 176.600 -0.196 0.000 0.948 113 E CA -0.928 55.406 56.400 -0.110 0.000 0.802 113 E CB 2.670 32.309 29.700 -0.101 0.000 1.137 113 E HN -0.028 nan 8.360 nan 0.000 0.397 114 I N 3.651 124.078 120.570 -0.238 0.000 2.312 114 I HA 0.186 4.387 4.170 0.051 0.000 0.290 114 I C -1.368 174.448 176.117 -0.502 0.000 1.008 114 I CA -0.418 60.671 61.300 -0.353 0.000 1.226 114 I CB 0.163 37.993 38.000 -0.282 0.000 1.371 114 I HN 0.271 nan 8.210 nan 0.000 0.468 115 L N 7.543 128.310 121.223 -0.758 0.000 2.235 115 L HA 0.630 5.000 4.340 0.051 0.000 0.260 115 L C -0.852 175.539 176.870 -0.799 0.000 1.025 115 L CA -0.554 53.816 54.840 -0.784 0.000 0.836 115 L CB 1.440 42.978 42.059 -0.867 0.000 1.395 115 L HN 0.372 nan 8.230 nan 0.000 0.443 116 F N 0.034 119.857 119.950 -0.211 0.000 2.538 116 F HA 0.636 5.187 4.527 0.040 0.000 0.325 116 F C -0.189 175.727 175.800 0.193 0.000 1.066 116 F CA -0.706 57.291 58.000 -0.006 0.000 0.946 116 F CB 1.840 40.782 39.000 -0.097 0.000 1.199 116 F HN 0.317 nan 8.300 nan 0.000 0.473 117 K N 0.194 120.830 120.400 0.394 0.000 2.464 117 K HA 0.712 5.063 4.320 0.051 0.000 0.253 117 K C -1.056 175.617 176.600 0.121 0.000 0.933 117 K CA -0.812 55.587 56.287 0.186 0.000 0.801 117 K CB 2.028 34.542 32.500 0.024 0.000 1.271 117 K HN 0.635 nan 8.250 nan 0.000 0.430 118 S N 1.222 116.951 115.700 0.049 0.000 2.671 118 S HA 0.145 4.646 4.470 0.051 0.000 0.272 118 S C 1.151 175.778 174.600 0.045 0.000 1.174 118 S CA -0.583 57.635 58.200 0.030 0.000 1.004 118 S CB 1.267 64.460 63.200 -0.010 0.000 1.077 118 S HN 0.893 nan 8.310 nan 0.000 0.553 119 K N 0.395 120.825 120.400 0.048 0.000 2.015 119 K HA -0.173 4.177 4.320 0.051 0.000 0.220 119 K C 1.320 177.949 176.600 0.048 0.000 1.055 119 K CA 1.952 58.273 56.287 0.057 0.000 0.951 119 K CB -1.093 31.438 32.500 0.052 0.000 0.725 119 K HN 0.827 nan 8.250 nan 0.000 0.449 120 G N -0.185 108.639 108.800 0.041 0.000 3.899 120 G HA2 0.210 4.200 3.960 0.051 0.000 0.293 120 G HA3 0.210 4.200 3.960 0.051 0.000 0.293 120 G C -0.764 174.163 174.900 0.044 0.000 1.054 120 G CA -0.007 45.121 45.100 0.046 0.000 0.846 120 G HN 0.290 nan 8.290 nan 0.000 0.525 121 S N -0.524 115.188 115.700 0.021 0.000 2.558 121 S HA 0.278 4.779 4.470 0.051 0.000 0.277 121 S C 0.375 174.968 174.600 -0.011 0.000 1.143 121 S CA -0.634 57.572 58.200 0.010 0.000 0.865 121 S CB 0.737 63.950 63.200 0.021 0.000 1.102 121 S HN 0.525 nan 8.310 nan 0.000 0.454 122 I N 1.268 121.821 120.570 -0.028 0.000 3.883 122 I HA 0.440 4.641 4.170 0.051 0.000 0.326 122 I C 0.940 177.085 176.117 0.048 0.000 1.283 122 I CA 0.019 61.310 61.300 -0.014 0.000 1.161 122 I CB -0.189 37.744 38.000 -0.112 0.000 1.012 122 I HN 0.579 nan 8.210 nan 0.000 0.421 123 K N 1.466 121.882 120.400 0.026 0.000 2.619 123 K HA 0.316 4.667 4.320 0.051 0.000 0.201 123 K C 0.209 176.808 176.600 -0.001 0.000 1.090 123 K CA -0.260 56.040 56.287 0.022 0.000 1.063 123 K CB 0.050 32.569 32.500 0.032 0.000 0.810 123 K HN 0.294 nan 8.250 nan 0.000 0.506 124 S N 0.438 116.130 115.700 -0.013 0.000 2.606 124 S HA -0.011 4.490 4.470 0.051 0.000 0.257 124 S C 1.151 175.712 174.600 -0.064 0.000 1.327 124 S CA -0.259 57.923 58.200 -0.030 0.000 0.984 124 S CB 1.477 64.656 63.200 -0.034 0.000 0.941 124 S HN 0.416 nan 8.310 nan 0.000 0.576 125 E N 0.173 120.332 120.200 -0.069 0.000 2.110 125 E HA -0.217 4.164 4.350 0.051 0.000 0.193 125 E C 1.899 178.372 176.600 -0.211 0.000 0.988 125 E CA 1.262 57.606 56.400 -0.093 0.000 0.804 125 E CB -0.176 29.493 29.700 -0.050 0.000 0.745 125 E HN 0.711 nan 8.360 nan 0.000 0.458 126 Q N 0.214 119.846 119.800 -0.280 0.000 2.079 126 Q HA -0.052 4.318 4.340 0.051 0.000 0.200 126 Q C 1.968 177.594 176.000 -0.623 0.000 0.974 126 Q CA 1.609 57.030 55.803 -0.637 0.000 0.840 126 Q CB -0.418 28.039 28.738 -0.468 0.000 0.898 126 Q HN 0.366 nan 8.270 nan 0.000 0.430 127 A N 0.102 122.743 122.820 -0.298 0.000 1.883 127 A HA -0.109 4.242 4.320 0.051 0.000 0.217 127 A C 0.834 178.339 177.584 -0.131 0.000 1.186 127 A CA 0.807 52.750 52.037 -0.156 0.000 0.624 127 A CB -0.668 18.316 19.000 -0.025 0.000 0.822 127 A HN 0.258 nan 8.150 nan 0.000 0.444 131 N N 1.491 120.222 118.700 0.051 0.000 2.166 131 N HA -0.080 4.691 4.740 0.051 0.000 0.186 131 N C 1.760 177.288 175.510 0.031 0.000 1.019 131 N CA 1.862 54.974 53.050 0.104 0.000 0.856 131 N CB -0.563 37.947 38.487 0.039 0.000 0.993 131 N HN 0.576 nan 8.380 nan 0.000 0.426 132 G N 1.015 109.815 108.800 0.000 0.000 2.422 132 G HA2 -0.155 3.836 3.960 0.051 0.000 0.218 132 G HA3 -0.155 3.836 3.960 0.051 0.000 0.218 132 G C 1.655 176.562 174.900 0.011 0.000 1.146 132 G CA 0.318 45.422 45.100 0.007 0.000 0.769 132 G HN 0.270 nan 8.290 nan 0.000 0.547 133 I N -0.126 120.432 120.570 -0.020 0.000 2.202 133 I HA -0.024 4.176 4.170 0.051 0.000 0.242 133 I C 1.642 177.704 176.117 -0.092 0.000 1.091 133 I CA -0.182 61.065 61.300 -0.088 0.000 1.368 133 I CB -0.248 37.635 38.000 -0.196 0.000 1.058 133 I HN 0.116 nan 8.210 nan 0.000 0.410 137 I N 2.899 123.534 120.570 0.109 0.000 2.423 137 I HA -0.061 4.140 4.170 0.051 0.000 0.254 137 I C 1.365 177.562 176.117 0.133 0.000 1.151 137 I CA 1.472 62.823 61.300 0.086 0.000 1.421 137 I CB -0.128 37.874 38.000 0.002 0.000 1.079 137 I HN 0.484 nan 8.210 nan 0.000 0.431 138 N N -0.034 118.688 118.700 0.038 0.000 2.571 138 N HA -0.104 4.667 4.740 0.051 0.000 0.189 138 N C 0.321 175.628 175.510 -0.339 0.000 1.154 138 N CA 0.764 53.732 53.050 -0.136 0.000 0.907 138 N CB -0.281 38.063 38.487 -0.238 0.000 0.977 138 N HN 0.614 nan 8.380 nan 0.000 0.449 139 H N -1.773 117.396 119.070 0.164 0.000 2.649 139 H HA 0.112 4.698 4.556 0.051 0.000 0.258 139 H C 1.568 176.933 175.328 0.061 0.000 1.165 139 H CA -0.304 55.819 56.048 0.126 0.000 1.006 139 H CB 0.061 29.874 29.762 0.085 0.000 1.743 139 H HN 0.302 nan 8.280 nan 0.000 0.609 140 H N 0.535 119.658 119.070 0.087 0.000 2.423 140 H HA 0.004 4.574 4.556 0.023 0.000 0.297 140 H C 1.495 176.846 175.328 0.038 0.000 1.075 140 H CA 1.013 57.090 56.048 0.049 0.000 1.342 140 H CB 0.195 29.972 29.762 0.025 0.000 1.395 140 H HN 0.255 nan 8.280 nan 0.000 0.530 141 R N 0.028 120.106 120.500 -0.704 0.000 2.092 141 R HA -0.035 4.336 4.340 0.051 0.000 0.231 141 R C 2.638 178.847 176.300 -0.151 0.000 1.119 141 R CA 1.118 56.947 56.100 -0.451 0.000 0.970 141 R CB -0.133 29.929 30.300 -0.397 0.000 0.864 141 R HN 0.246 nan 8.270 nan 0.000 0.440 142 L N 1.146 122.327 121.223 -0.070 0.000 2.056 142 L HA -0.126 4.245 4.340 0.051 0.000 0.207 142 L C 2.358 179.185 176.870 -0.072 0.000 1.078 142 L CA 1.697 56.497 54.840 -0.067 0.000 0.749 142 L CB -0.430 41.500 42.059 -0.216 0.000 0.901 142 L HN -0.014 nan 8.230 nan 0.000 0.433 143 R N -0.440 120.027 120.500 -0.055 0.000 2.096 143 R HA -0.262 4.109 4.340 0.051 0.000 0.240 143 R C 2.136 178.401 176.300 -0.059 0.000 1.139 143 R CA 2.182 58.246 56.100 -0.061 0.000 0.952 143 R CB -0.580 29.711 30.300 -0.015 0.000 0.854 143 R HN 0.601 nan 8.270 nan 0.000 0.436 144 D N -0.339 120.038 120.400 -0.040 0.000 2.104 144 D HA -0.190 4.481 4.640 0.051 0.000 0.194 144 D C 1.977 178.254 176.300 -0.039 0.000 0.994 144 D CA 1.279 55.260 54.000 -0.031 0.000 0.830 144 D CB 0.020 40.808 40.800 -0.019 0.000 0.959 144 D HN 0.041 nan 8.370 nan 0.000 0.452 145 R N -0.129 120.344 120.500 -0.044 0.000 2.083 145 R HA -0.001 4.370 4.340 0.051 0.000 0.237 145 R C 2.386 178.666 176.300 -0.034 0.000 1.137 145 R CA 1.121 57.197 56.100 -0.038 0.000 0.951 145 R CB -0.708 29.572 30.300 -0.034 0.000 0.851 145 R HN 0.313 nan 8.270 nan 0.000 0.434 146 L N 0.081 121.282 121.223 -0.038 0.000 2.093 146 L HA -0.125 4.246 4.340 0.051 0.000 0.208 146 L C 2.478 179.310 176.870 -0.064 0.000 1.085 146 L CA 1.469 56.285 54.840 -0.040 0.000 0.755 146 L CB -0.534 41.478 42.059 -0.079 0.000 0.904 146 L HN 0.225 nan 8.230 nan 0.000 0.435 147 K N 0.713 121.066 120.400 -0.077 0.000 2.026 147 K HA -0.248 4.102 4.320 0.051 0.000 0.208 147 K C 2.075 178.655 176.600 -0.032 0.000 1.048 147 K CA 1.683 57.927 56.287 -0.072 0.000 0.929 147 K CB 0.006 32.466 32.500 -0.067 0.000 0.713 147 K HN 0.247 nan 8.250 nan 0.000 0.439 148 E N 0.505 120.693 120.200 -0.020 0.000 2.106 148 E HA -0.172 4.208 4.350 0.051 0.000 0.192 148 E C 2.131 178.749 176.600 0.029 0.000 0.984 148 E CA 0.826 57.226 56.400 0.000 0.000 0.806 148 E CB 0.002 29.698 29.700 -0.007 0.000 0.750 148 E HN 0.311 nan 8.360 nan 0.000 0.458 149 L N 0.308 121.547 121.223 0.026 0.000 2.012 149 L HA -0.216 4.154 4.340 0.051 0.000 0.210 149 L C 2.598 179.563 176.870 0.158 0.000 1.073 149 L CA 1.309 56.201 54.840 0.087 0.000 0.748 149 L CB -0.401 41.682 42.059 0.040 0.000 0.891 149 L HN 0.219 nan 8.230 nan 0.000 0.431 150 A N 0.360 123.223 122.820 0.071 0.000 1.902 150 A HA -0.225 4.126 4.320 0.051 0.000 0.217 150 A C 2.109 179.716 177.584 0.038 0.000 1.181 150 A CA 1.706 53.770 52.037 0.046 0.000 0.623 150 A CB -0.568 18.421 19.000 -0.018 0.000 0.818 150 A HN 0.648 nan 8.150 nan 0.000 0.443 151 E N -0.725 119.494 120.200 0.031 0.000 2.409 151 E HA -0.159 4.221 4.350 0.051 0.000 0.198 151 E C 0.098 176.721 176.600 0.040 0.000 1.024 151 E CA 1.153 57.567 56.400 0.024 0.000 0.861 151 E CB -0.263 29.445 29.700 0.013 0.000 0.788 151 E HN 0.418 nan 8.360 nan 0.000 0.521 152 D N 0.232 120.685 120.400 0.089 0.000 2.340 152 D HA 0.132 4.803 4.640 0.051 0.000 0.217 152 D C 0.793 177.117 176.300 0.040 0.000 1.081 152 D CA 0.752 54.828 54.000 0.127 0.000 0.842 152 D CB 0.813 41.769 40.800 0.259 0.000 0.934 152 D HN 0.375 nan 8.370 nan 0.000 0.511 153 G N 0.444 109.228 108.800 -0.026 0.000 2.142 153 G HA2 -0.252 3.738 3.960 0.051 0.000 0.225 153 G HA3 -0.252 3.738 3.960 0.051 0.000 0.225 153 G C -0.144 174.528 174.900 -0.380 0.000 1.015 153 G CA -0.445 44.533 45.100 -0.202 0.000 0.716 153 G HN 0.224 nan 8.290 nan 0.000 0.508 154 F N 0.159 120.090 119.950 -0.031 0.000 2.532 154 F HA 0.683 5.241 4.527 0.051 0.000 0.321 154 F C 0.579 176.366 175.800 -0.022 0.000 1.089 154 F CA -0.584 57.397 58.000 -0.033 0.000 0.926 154 F CB 2.449 41.434 39.000 -0.024 0.000 1.168 154 F HN -0.034 nan 8.300 nan 0.000 0.459 155 T N 2.397 117.054 114.554 0.171 0.000 2.779 155 T HA 0.664 5.045 4.350 0.051 0.000 0.280 155 T C -0.475 174.316 174.700 0.151 0.000 0.987 155 T CA -0.582 61.592 62.100 0.122 0.000 0.966 155 T CB 1.208 70.118 68.868 0.071 0.000 0.933 155 T HN 0.677 nan 8.240 nan 0.000 0.442 156 A N 4.321 127.245 122.820 0.173 0.000 2.274 156 A HA 0.605 4.956 4.320 0.051 0.000 0.309 156 A C 0.077 177.832 177.584 0.286 0.000 1.226 156 A CA -0.775 51.368 52.037 0.178 0.000 0.853 156 A CB 0.264 19.423 19.000 0.266 0.000 1.146 156 A HN 0.751 nan 8.150 nan 0.000 0.518 157 N N 1.889 120.667 118.700 0.130 0.000 2.408 157 N HA 0.583 5.354 4.740 0.051 0.000 0.280 157 N C -1.394 174.159 175.510 0.072 0.000 1.002 157 N CA 0.251 53.424 53.050 0.205 0.000 0.907 157 N CB 1.224 39.808 38.487 0.161 0.000 1.161 157 N HN 0.548 nan 8.380 nan 0.000 0.488 158 F N 0.002 120.025 119.950 0.122 0.000 2.579 158 F HA 0.295 4.857 4.527 0.058 0.000 0.324 158 F C 0.651 176.466 175.800 0.024 0.000 1.058 158 F CA -1.047 56.987 58.000 0.057 0.000 0.944 158 F CB 1.720 40.717 39.000 -0.005 0.000 1.245 158 F HN 0.235 nan 8.300 nan 0.000 0.477 159 E N 1.545 121.870 120.200 0.209 0.000 2.109 159 E HA 0.260 4.641 4.350 0.051 0.000 0.278 159 E C -1.572 175.054 176.600 0.044 0.000 0.954 159 E CA -0.504 55.953 56.400 0.096 0.000 0.779 159 E CB 0.689 30.406 29.700 0.028 0.000 1.093 159 E HN 0.380 nan 8.360 nan 0.000 0.401 160 F N 6.543 126.427 119.950 -0.109 0.000 2.424 160 F HA 0.428 4.981 4.527 0.042 0.000 0.356 160 F C -0.727 174.951 175.800 -0.203 0.000 1.110 160 F CA -0.603 57.288 58.000 -0.182 0.000 1.161 160 F CB 0.488 39.366 39.000 -0.203 0.000 1.115 160 F HN 0.271 nan 8.300 nan 0.000 0.507 161 V N 3.219 122.568 119.914 -0.941 0.000 2.864 161 V HA 1.035 5.186 4.120 0.051 0.000 0.314 161 V C -0.777 174.778 176.094 -0.899 0.000 1.073 161 V CA -0.469 61.294 62.300 -0.894 0.000 0.956 161 V CB 0.931 31.962 31.823 -1.322 0.000 1.023 161 V HN 1.311 nan 8.190 nan 0.000 0.435 162 A N 3.477 126.014 122.820 -0.472 0.000 2.590 162 A HA 0.830 5.181 4.320 0.051 0.000 0.294 162 A C -2.674 174.902 177.584 -0.014 0.000 1.046 162 A CA -0.521 51.369 52.037 -0.245 0.000 0.684 162 A CB 1.274 20.116 19.000 -0.265 0.000 1.279 162 A HN 0.593 nan 8.150 nan 0.000 0.415 163 P HA -0.096 nan 4.420 nan 0.000 0.225 163 P C 1.075 178.415 177.300 0.068 0.000 1.148 163 P CA 2.053 65.195 63.100 0.070 0.000 0.779 163 P CB -0.067 31.667 31.700 0.057 0.000 0.780 164 T N -5.076 109.517 114.554 0.065 0.000 3.122 164 T HA 0.107 4.487 4.350 0.051 0.000 0.250 164 T C 0.876 175.636 174.700 0.100 0.000 1.067 164 T CA -0.265 61.882 62.100 0.078 0.000 0.966 164 T CB -0.988 67.928 68.868 0.080 0.000 1.002 164 T HN 0.119 nan 8.240 nan 0.000 0.542 165 N N 0.610 119.372 118.700 0.104 0.000 2.571 165 N HA 0.172 4.943 4.740 0.051 0.000 0.298 165 N C -0.250 175.330 175.510 0.117 0.000 1.671 165 N CA -0.521 52.606 53.050 0.130 0.000 0.900 165 N CB 0.490 39.095 38.487 0.198 0.000 1.365 165 N HN 0.199 nan 8.380 nan 0.000 0.493 166 R N 1.320 121.888 120.500 0.113 0.000 2.389 166 R HA 0.160 4.531 4.340 0.051 0.000 0.295 166 R C 0.813 177.186 176.300 0.123 0.000 1.075 166 R CA -0.230 55.949 56.100 0.132 0.000 1.005 166 R CB 0.576 30.941 30.300 0.109 0.000 0.987 166 R HN 0.253 nan 8.270 nan 0.000 0.452 167 I N 3.522 124.184 120.570 0.152 0.000 3.325 167 I HA -0.013 4.187 4.170 0.051 0.000 0.237 167 I C 1.404 177.576 176.117 0.092 0.000 1.068 167 I CA 0.709 62.094 61.300 0.142 0.000 1.511 167 I CB -0.651 37.458 38.000 0.182 0.000 1.409 167 I HN 0.492 nan 8.210 nan 0.000 0.464 168 V N 0.212 120.201 119.914 0.124 0.000 3.177 168 V HA 0.243 4.394 4.120 0.051 0.000 0.219 168 V C 0.755 176.940 176.094 0.152 0.000 1.344 168 V CA -0.128 62.188 62.300 0.026 0.000 1.324 168 V CB 0.831 32.506 31.823 -0.247 0.000 1.165 168 V HN 0.071 nan 8.190 nan 0.000 0.510 169 L N 1.717 123.096 121.223 0.259 0.000 2.426 169 L HA 0.492 4.863 4.340 0.051 0.000 0.271 169 L C 0.378 177.263 176.870 0.025 0.000 1.169 169 L CA 0.052 54.971 54.840 0.130 0.000 0.836 169 L CB 0.686 42.736 42.059 -0.015 0.000 1.112 169 L HN 0.309 nan 8.230 nan 0.000 0.465 170 A N 4.286 127.074 122.820 -0.054 0.000 2.366 170 A HA 0.445 4.795 4.320 0.051 0.000 0.322 170 A C -0.965 176.546 177.584 -0.122 0.000 1.397 170 A CA -0.292 51.732 52.037 -0.022 0.000 0.984 170 A CB -0.324 18.684 19.000 0.013 0.000 1.149 170 A HN 0.530 nan 8.150 nan 0.000 0.540 171 Y N 1.264 121.577 120.300 0.021 0.000 2.308 171 Y HA 0.193 4.774 4.550 0.052 0.000 0.329 171 Y C 1.576 177.470 175.900 -0.010 0.000 1.111 171 Y CA -0.008 58.090 58.100 -0.005 0.000 1.179 171 Y CB 1.405 39.842 38.460 -0.038 0.000 1.201 171 Y HN 0.792 nan 8.280 nan 0.000 0.483 172 Q N 1.662 121.539 119.800 0.128 0.000 2.083 172 Q HA -0.076 4.294 4.340 0.051 0.000 0.198 172 Q C 0.014 176.052 176.000 0.062 0.000 0.969 172 Q CA 1.175 57.022 55.803 0.074 0.000 0.838 172 Q CB 0.299 29.067 28.738 0.049 0.000 0.900 172 Q HN 0.772 nan 8.270 nan 0.000 0.436 176 I N -0.743 119.760 120.570 -0.112 0.000 2.433 176 I HA 0.581 4.782 4.170 0.051 0.000 0.292 176 I C -0.819 175.443 176.117 0.242 0.000 1.001 176 I CA -1.158 60.119 61.300 -0.039 0.000 1.119 176 I CB 1.351 39.149 38.000 -0.337 0.000 1.289 176 I HN 0.471 nan 8.210 nan 0.000 0.438 177 I N 6.362 127.097 120.570 0.274 0.000 2.362 177 I HA 0.266 4.467 4.170 0.051 0.000 0.289 177 I C -0.393 175.852 176.117 0.213 0.000 0.994 177 I CA -0.895 60.562 61.300 0.261 0.000 1.158 177 I CB 1.900 39.965 38.000 0.108 0.000 1.315 177 I HN 0.520 nan 8.210 nan 0.000 0.451 178 L N 7.508 128.743 121.223 0.020 0.000 2.477 178 L HA 0.148 4.519 4.340 0.051 0.000 0.272 178 L C 0.329 177.060 176.870 -0.232 0.000 1.157 178 L CA 0.774 55.277 54.840 -0.561 0.000 0.889 178 L CB 0.370 42.102 42.059 -0.545 0.000 1.158 178 L HN 0.617 nan 8.230 nan 0.000 0.473 179 L N 4.539 125.628 121.223 -0.223 0.000 2.269 179 L HA 0.282 4.653 4.340 0.051 0.000 0.200 179 L C 0.501 177.363 176.870 -0.014 0.000 1.069 179 L CA 0.157 54.968 54.840 -0.048 0.000 0.804 179 L CB -0.216 41.842 42.059 -0.001 0.000 0.987 179 L HN 0.853 nan 8.230 nan 0.000 0.468 180 N N -1.448 117.228 118.700 -0.039 0.000 3.227 180 N HA 0.326 5.097 4.740 0.051 0.000 0.241 180 N C -1.531 174.027 175.510 0.079 0.000 1.480 180 N CA -0.555 52.535 53.050 0.068 0.000 0.886 180 N CB 2.839 41.422 38.487 0.161 0.000 1.406 180 N HN -0.257 nan 8.380 nan 0.000 0.514 181 V N 0.399 120.413 119.914 0.166 0.000 2.525 181 V HA 0.518 4.669 4.120 0.051 0.000 0.299 181 V C -0.293 175.935 176.094 0.223 0.000 1.034 181 V CA -0.598 61.783 62.300 0.137 0.000 0.863 181 V CB 1.661 33.494 31.823 0.017 0.000 0.999 181 V HN 0.686 nan 8.190 nan 0.000 0.423 182 R N 2.528 123.116 120.500 0.147 0.000 2.562 182 R HA 0.481 4.852 4.340 0.051 0.000 0.298 182 R C -0.231 176.106 176.300 0.062 0.000 0.961 182 R CA -0.653 55.413 56.100 -0.057 0.000 0.881 182 R CB 1.811 31.894 30.300 -0.361 0.000 1.159 182 R HN 0.870 nan 8.270 nan 0.000 0.450 183 E N 3.018 123.201 120.200 -0.029 0.000 2.257 183 E HA -0.021 4.360 4.350 0.051 0.000 0.278 183 E C 0.049 176.457 176.600 -0.319 0.000 1.049 183 E CA -0.383 55.792 56.400 -0.374 0.000 0.876 183 E CB 0.703 30.171 29.700 -0.388 0.000 1.035 183 E HN 0.534 nan 8.360 nan 0.000 0.419 184 N N 3.820 122.317 118.700 -0.338 0.000 2.036 184 N HA -0.228 4.543 4.740 0.051 0.000 0.195 184 N C 1.233 176.608 175.510 -0.224 0.000 1.037 184 N CA 1.494 54.398 53.050 -0.243 0.000 0.855 184 N CB -0.204 38.153 38.487 -0.216 0.000 1.033 184 N HN 0.601 nan 8.380 nan 0.000 0.423 185 E N -0.474 119.588 120.200 -0.230 0.000 2.077 185 E HA -0.087 4.294 4.350 0.051 0.000 0.193 185 E C 1.780 178.301 176.600 -0.132 0.000 0.989 185 E CA 1.744 58.045 56.400 -0.164 0.000 0.800 185 E CB -0.180 29.428 29.700 -0.154 0.000 0.746 185 E HN 0.600 nan 8.360 nan 0.000 0.452 186 T N -4.995 109.470 114.554 -0.147 0.000 3.015 186 T HA 0.295 4.676 4.350 0.051 0.000 0.250 186 T C 1.569 176.205 174.700 -0.106 0.000 1.057 186 T CA 0.514 62.553 62.100 -0.102 0.000 1.066 186 T CB 0.544 69.363 68.868 -0.081 0.000 0.959 186 T HN 0.278 nan 8.240 nan 0.000 0.488 187 G N 1.391 110.096 108.800 -0.158 0.000 2.159 187 G HA2 -0.232 3.759 3.960 0.051 0.000 0.256 187 G HA3 -0.232 3.759 3.960 0.051 0.000 0.256 187 G C -0.222 174.526 174.900 -0.253 0.000 0.977 187 G CA 0.151 45.131 45.100 -0.201 0.000 0.652 187 G HN 0.670 nan 8.290 nan 0.000 0.531 188 E N -0.546 119.563 120.200 -0.151 0.000 2.366 188 E HA 0.503 4.883 4.350 0.051 0.000 0.266 188 E C -0.374 176.181 176.600 -0.075 0.000 1.051 188 E CA -0.474 55.893 56.400 -0.055 0.000 0.884 188 E CB 0.593 30.311 29.700 0.030 0.000 1.006 188 E HN 0.378 nan 8.360 nan 0.000 0.417 189 Y N 1.005 121.363 120.300 0.097 0.000 2.352 189 Y HA 0.288 4.868 4.550 0.050 0.000 0.326 189 Y C 0.532 176.495 175.900 0.105 0.000 1.166 189 Y CA -0.643 57.526 58.100 0.113 0.000 1.182 189 Y CB 0.787 39.306 38.460 0.098 0.000 1.216 189 Y HN 0.315 nan 8.280 nan 0.000 0.474 190 I N 2.566 123.284 120.570 0.247 0.000 2.529 190 I HA 0.072 4.273 4.170 0.051 0.000 0.284 190 I C 0.391 176.583 176.117 0.124 0.000 1.082 190 I CA -0.409 60.953 61.300 0.103 0.000 1.406 190 I CB 0.791 38.760 38.000 -0.052 0.000 1.405 190 I HN 0.693 nan 8.210 nan 0.000 0.548 191 S N 5.174 120.929 115.700 0.091 0.000 2.573 191 S HA -0.072 4.429 4.470 0.051 0.000 0.277 191 S C 0.906 175.566 174.600 0.101 0.000 1.346 191 S CA -0.240 58.028 58.200 0.113 0.000 1.034 191 S CB 0.493 63.745 63.200 0.086 0.000 0.879 191 S HN 0.634 nan 8.310 nan 0.000 0.528 192 Y N 1.794 122.102 120.300 0.013 0.000 2.165 192 Y HA -0.194 4.387 4.550 0.052 0.000 0.286 192 Y C 1.778 177.649 175.900 -0.050 0.000 1.155 192 Y CA 2.442 60.510 58.100 -0.054 0.000 1.164 192 Y CB -0.486 37.843 38.460 -0.219 0.000 0.978 192 Y HN 0.751 nan 8.280 nan 0.000 0.513 193 D N 0.128 120.569 120.400 0.068 0.000 2.123 193 D HA -0.195 4.476 4.640 0.051 0.000 0.196 193 D C 1.735 178.029 176.300 -0.010 0.000 0.992 193 D CA 1.695 55.699 54.000 0.007 0.000 0.833 193 D CB -0.383 40.416 40.800 -0.001 0.000 0.954 193 D HN 0.460 nan 8.370 nan 0.000 0.455 194 D N 0.011 120.395 120.400 -0.027 0.000 2.178 194 D HA -0.059 4.611 4.640 0.051 0.000 0.202 194 D C 2.297 178.542 176.300 -0.092 0.000 0.974 194 D CA 0.351 54.322 54.000 -0.048 0.000 0.841 194 D CB -0.039 40.730 40.800 -0.051 0.000 0.953 194 D HN 0.303 nan 8.370 nan 0.000 0.478 195 I N -0.178 120.304 120.570 -0.145 0.000 2.286 195 I HA -0.257 3.944 4.170 0.051 0.000 0.245 195 I C 2.330 178.315 176.117 -0.219 0.000 1.104 195 I CA 0.651 61.830 61.300 -0.203 0.000 1.397 195 I CB -0.282 37.553 38.000 -0.274 0.000 1.072 195 I HN -0.041 nan 8.210 nan 0.000 0.417 196 Y N 2.193 122.250 120.300 -0.404 0.000 2.207 196 Y HA -0.348 4.235 4.550 0.055 0.000 0.287 196 Y C 2.511 178.300 175.900 -0.184 0.000 1.156 196 Y CA 1.905 59.801 58.100 -0.339 0.000 1.182 196 Y CB -0.062 38.202 38.460 -0.326 0.000 0.979 196 Y HN -0.030 nan 8.280 nan 0.000 0.521 197 K N 1.050 121.460 120.400 0.018 0.000 2.147 197 K HA -0.166 4.184 4.320 0.051 0.000 0.205 197 K C 0.091 176.635 176.600 -0.093 0.000 1.049 197 K CA 1.259 57.541 56.287 -0.007 0.000 0.936 197 K CB -0.521 31.980 32.500 0.002 0.000 0.722 197 K HN 0.213 nan 8.250 nan 0.000 0.446 198 D N -0.061 120.265 120.400 -0.123 0.000 2.344 198 D HA 0.076 4.746 4.640 0.051 0.000 0.253 198 D C 0.500 176.714 176.300 -0.143 0.000 1.255 198 D CA 0.284 54.215 54.000 -0.114 0.000 0.894 198 D CB 1.304 42.044 40.800 -0.101 0.000 1.067 198 D HN 0.275 nan 8.370 nan 0.000 0.492 199 A N 3.336 126.080 122.820 -0.126 0.000 2.070 199 A HA -0.143 4.208 4.320 0.051 0.000 0.220 199 A C 2.051 179.577 177.584 -0.098 0.000 1.159 199 A CA 1.349 53.305 52.037 -0.136 0.000 0.656 199 A CB -0.144 18.793 19.000 -0.104 0.000 0.800 199 A HN 0.600 nan 8.150 nan 0.000 0.453 200 T N -0.010 114.510 114.554 -0.057 0.000 2.857 200 T HA 0.039 4.420 4.350 0.051 0.000 0.266 200 T C 1.679 176.437 174.700 0.097 0.000 1.048 200 T CA 1.266 63.367 62.100 0.002 0.000 1.139 200 T CB -0.201 68.662 68.868 -0.008 0.000 0.874 200 T HN 0.409 nan 8.240 nan 0.000 0.455 201 L N 0.110 121.359 121.223 0.043 0.000 2.249 201 L HA 0.218 4.589 4.340 0.051 0.000 0.207 201 L C 2.700 179.605 176.870 0.058 0.000 1.090 201 L CA 0.436 55.342 54.840 0.110 0.000 0.802 201 L CB -0.430 41.620 42.059 -0.016 0.000 0.947 201 L HN 0.083 nan 8.230 nan 0.000 0.453 202 R N 0.976 121.404 120.500 -0.119 0.000 2.140 202 R HA -0.208 4.163 4.340 0.051 0.000 0.250 202 R C -0.529 175.672 176.300 -0.167 0.000 1.150 202 R CA 2.086 58.043 56.100 -0.238 0.000 0.966 202 R CB -1.128 28.927 30.300 -0.407 0.000 0.869 202 R HN 0.217 nan 8.270 nan 0.000 0.445 203 P HA -0.133 nan 4.420 nan 0.000 0.219 203 P C 0.108 177.231 177.300 -0.296 0.000 1.146 203 P CA 1.319 64.244 63.100 -0.291 0.000 0.808 203 P CB 0.029 31.462 31.700 -0.445 0.000 0.779 204 Y N -2.382 117.926 120.300 0.013 0.000 2.458 204 Y HA 0.210 4.778 4.550 0.030 0.000 0.254 204 Y C 1.049 176.963 175.900 0.024 0.000 1.120 204 Y CA -0.804 57.340 58.100 0.073 0.000 1.282 204 Y CB -0.380 38.190 38.460 0.183 0.000 1.109 204 Y HN -0.136 nan 8.280 nan 0.000 0.526 205 L N 0.921 122.201 121.223 0.095 0.000 2.455 205 L HA 0.121 4.492 4.340 0.051 0.000 0.272 205 L C 0.323 177.239 176.870 0.076 0.000 1.174 205 L CA -0.222 54.632 54.840 0.023 0.000 0.869 205 L CB 0.406 42.410 42.059 -0.092 0.000 1.130 205 L HN -0.040 nan 8.230 nan 0.000 0.474 206 V N 5.758 125.734 119.914 0.103 0.000 2.872 206 V HA 0.029 4.179 4.120 0.051 0.000 0.307 206 V C 0.658 176.843 176.094 0.152 0.000 1.072 206 V CA -0.217 62.156 62.300 0.122 0.000 1.148 206 V CB 0.734 32.625 31.823 0.113 0.000 0.954 206 V HN 0.951 nan 8.190 nan 0.000 0.490 207 E N 5.379 125.622 120.200 0.072 0.000 2.360 207 E HA 0.215 4.596 4.350 0.051 0.000 0.269 207 E C -0.005 176.460 176.600 -0.225 0.000 1.022 207 E CA -0.321 56.042 56.400 -0.063 0.000 0.887 207 E CB 0.535 30.158 29.700 -0.129 0.000 0.990 207 E HN 0.671 nan 8.360 nan 0.000 0.426 208 R N 3.861 124.112 120.500 -0.415 0.000 2.532 208 R HA 0.277 4.648 4.340 0.051 0.000 0.295 208 R C -1.560 174.322 176.300 -0.696 0.000 0.968 208 R CA -0.500 55.241 56.100 -0.599 0.000 0.916 208 R CB 0.749 30.412 30.300 -1.063 0.000 1.124 208 R HN 0.468 nan 8.270 nan 0.000 0.463 209 Y N 1.610 121.761 120.300 -0.249 0.000 2.331 209 Y HA 0.259 4.840 4.550 0.052 0.000 0.334 209 Y C -0.150 175.603 175.900 -0.244 0.000 0.960 209 Y CA -0.813 57.156 58.100 -0.219 0.000 1.130 209 Y CB 1.879 40.198 38.460 -0.235 0.000 1.164 209 Y HN 0.510 nan 8.280 nan 0.000 0.458 210 E N 3.670 123.812 120.200 -0.096 0.000 2.383 210 E HA 0.339 4.719 4.350 0.051 0.000 0.264 210 E C -0.739 175.811 176.600 -0.083 0.000 1.050 210 E CA -0.247 56.095 56.400 -0.097 0.000 0.896 210 E CB 0.917 30.556 29.700 -0.102 0.000 0.982 210 E HN 0.344 nan 8.360 nan 0.000 0.424 211 I N 2.000 122.520 120.570 -0.084 0.000 2.545 211 I HA 0.161 4.362 4.170 0.051 0.000 0.292 211 I C -0.134 175.973 176.117 -0.018 0.000 1.040 211 I CA -0.295 60.958 61.300 -0.079 0.000 1.068 211 I CB 1.784 39.679 38.000 -0.176 0.000 1.251 211 I HN 0.543 nan 8.210 nan 0.000 0.424 212 D N 1.977 122.388 120.400 0.018 0.000 2.502 212 D HA 0.083 4.754 4.640 0.051 0.000 0.232 212 D C 0.371 176.705 176.300 0.056 0.000 1.137 212 D CA 0.564 54.581 54.000 0.028 0.000 0.827 212 D CB 1.290 42.099 40.800 0.016 0.000 1.141 212 D HN 0.593 nan 8.370 nan 0.000 0.517 213 S N -0.216 115.543 115.700 0.098 0.000 2.596 213 S HA 0.500 5.001 4.470 0.051 0.000 0.270 213 S C -2.681 172.056 174.600 0.229 0.000 1.155 213 S CA -0.875 57.396 58.200 0.119 0.000 0.827 213 S CB 2.663 65.909 63.200 0.075 0.000 1.130 213 S HN -0.242 nan 8.310 nan 0.000 0.467 214 P HA 0.273 nan 4.420 nan 0.000 0.256 214 P C 0.417 177.623 177.300 -0.157 0.000 1.384 214 P CA -0.101 63.035 63.100 0.060 0.000 0.879 214 P CB -0.079 31.612 31.700 -0.014 0.000 1.403 215 K N 0.203 120.605 120.400 0.003 0.000 2.209 215 K HA -0.094 4.257 4.320 0.051 0.000 0.204 215 K C 1.985 178.542 176.600 -0.073 0.000 1.048 215 K CA 1.265 57.526 56.287 -0.044 0.000 0.940 215 K CB -0.395 32.113 32.500 0.013 0.000 0.729 215 K HN 0.401 nan 8.250 nan 0.000 0.451 216 W N 0.944 122.190 121.300 -0.089 0.000 2.392 216 W HA -0.151 4.540 4.660 0.052 0.000 0.279 216 W C 1.232 177.692 176.519 -0.099 0.000 1.225 216 W CA 0.603 57.853 57.345 -0.159 0.000 1.233 216 W CB -0.961 28.338 29.460 -0.269 0.000 1.122 216 W HN -0.031 nan 8.180 nan 0.000 0.561 217 I N 1.195 121.157 120.570 -1.014 0.000 2.113 217 I HA -0.280 3.921 4.170 0.051 0.000 0.238 217 I C 2.816 178.734 176.117 -0.332 0.000 1.070 217 I CA 1.782 62.548 61.300 -0.890 0.000 1.332 217 I CB -0.596 36.838 38.000 -0.944 0.000 1.044 217 I HN -0.163 nan 8.210 nan 0.000 0.402 218 E N 0.703 120.756 120.200 -0.245 0.000 2.153 218 E HA -0.206 4.175 4.350 0.051 0.000 0.194 218 E C 2.031 178.594 176.600 -0.062 0.000 0.988 218 E CA 1.058 57.385 56.400 -0.122 0.000 0.811 218 E CB -0.172 29.468 29.700 -0.100 0.000 0.746 218 E HN 0.529 nan 8.360 nan 0.000 0.466 219 E N 0.269 120.437 120.200 -0.054 0.000 2.106 219 E HA -0.108 4.272 4.350 0.051 0.000 0.192 219 E C 1.965 178.596 176.600 0.052 0.000 0.984 219 E CA 0.836 57.235 56.400 -0.002 0.000 0.806 219 E CB -0.000 29.701 29.700 0.002 0.000 0.750 219 E HN 0.179 nan 8.360 nan 0.000 0.458 220 A N 1.648 124.523 122.820 0.091 0.000 1.873 220 A HA -0.169 4.181 4.320 0.051 0.000 0.215 220 A C 1.967 179.634 177.584 0.140 0.000 1.186 220 A CA 1.112 53.283 52.037 0.223 0.000 0.616 220 A CB -0.165 19.058 19.000 0.372 0.000 0.823 220 A HN -0.039 nan 8.150 nan 0.000 0.442 221 K N 0.553 120.997 120.400 0.073 0.000 2.103 221 K HA -0.090 4.260 4.320 0.051 0.000 0.207 221 K C 0.948 177.588 176.600 0.068 0.000 1.048 221 K CA 1.243 57.567 56.287 0.062 0.000 0.930 221 K CB -0.452 32.053 32.500 0.007 0.000 0.716 221 K HN 0.508 nan 8.250 nan 0.000 0.444 222 N N 0.301 119.029 118.700 0.047 0.000 2.336 222 N HA 0.043 4.814 4.740 0.051 0.000 0.189 222 N C 0.355 175.886 175.510 0.036 0.000 1.113 222 N CA 0.077 53.152 53.050 0.042 0.000 0.858 222 N CB 0.352 38.849 38.487 0.016 0.000 0.970 222 N HN 0.062 nan 8.380 nan 0.000 0.471 223 A N 0.824 123.668 122.820 0.040 0.000 2.313 223 A HA 0.383 4.734 4.320 0.051 0.000 0.261 223 A C 0.257 177.776 177.584 -0.108 0.000 1.090 223 A CA -0.095 51.928 52.037 -0.023 0.000 0.807 223 A CB 0.844 19.846 19.000 0.003 0.000 1.055 223 A HN 0.134 nan 8.150 nan 0.000 0.492 224 E N -0.019 119.983 120.200 -0.330 0.000 2.343 224 E HA 0.353 4.734 4.350 0.051 0.000 0.270 224 E C -0.807 175.193 176.600 -1.001 0.000 0.895 224 E CA -1.061 54.806 56.400 -0.889 0.000 0.767 224 E CB 1.220 30.434 29.700 -0.810 0.000 1.248 224 E HN 0.670 nan 8.360 nan 0.000 0.440 225 N N 0.393 117.953 118.700 -1.900 0.000 2.776 225 N HA -0.177 4.594 4.740 0.051 0.000 0.250 225 N C -0.621 174.625 175.510 -0.439 0.000 1.112 225 N CA 1.485 53.902 53.050 -1.055 0.000 0.733 225 N CB -1.544 36.614 38.487 -0.548 0.000 1.097 225 N HN 0.550 nan 8.380 nan 0.000 0.558 226 I N -4.361 116.035 120.570 -0.291 0.000 2.913 226 I HA 0.355 4.555 4.170 0.051 0.000 0.302 226 I C 1.033 177.183 176.117 0.055 0.000 1.246 226 I CA -0.931 60.305 61.300 -0.107 0.000 1.010 226 I CB 2.204 40.084 38.000 -0.199 0.000 1.259 226 I HN -0.176 nan 8.210 nan 0.000 0.434 227 E N 3.042 123.175 120.200 -0.112 0.000 2.060 227 E HA 0.324 4.704 4.350 0.051 0.000 0.189 227 E C 0.878 177.308 176.600 -0.284 0.000 0.974 227 E CA 1.248 57.400 56.400 -0.413 0.000 0.808 227 E CB 0.281 29.502 29.700 -0.799 0.000 0.768 227 E HN 1.045 nan 8.360 nan 0.000 0.453 228 G N -1.538 107.047 108.800 -0.358 0.000 2.470 228 G HA2 0.076 4.066 3.960 0.051 0.000 0.145 228 G HA3 0.076 4.066 3.960 0.051 0.000 0.145 228 G C -1.612 172.875 174.900 -0.689 0.000 1.223 228 G CA -0.401 44.489 45.100 -0.349 0.000 1.058 228 G HN 0.142 nan 8.290 nan 0.000 0.469 229 Y N -1.673 118.678 120.300 0.084 0.000 2.625 229 Y HA 0.650 5.230 4.550 0.051 0.000 0.338 229 Y C -0.244 175.671 175.900 0.025 0.000 1.123 229 Y CA -1.011 57.115 58.100 0.043 0.000 1.046 229 Y CB 2.393 40.856 38.460 0.004 0.000 1.299 229 Y HN 0.401 nan 8.280 nan 0.000 0.464 230 V N 2.111 122.083 119.914 0.097 0.000 2.384 230 V HA 0.747 4.898 4.120 0.051 0.000 0.287 230 V C -0.234 175.711 176.094 -0.248 0.000 1.020 230 V CA -0.793 61.485 62.300 -0.037 0.000 0.850 230 V CB 1.119 32.923 31.823 -0.031 0.000 0.987 230 V HN 0.851 nan 8.190 nan 0.000 0.436 231 A N 5.339 127.845 122.820 -0.523 0.000 2.309 231 A HA 0.818 5.169 4.320 0.051 0.000 0.298 231 A C -0.264 176.942 177.584 -0.630 0.000 1.165 231 A CA -0.295 51.290 52.037 -0.755 0.000 0.821 231 A CB 1.022 19.252 19.000 -1.283 0.000 1.102 231 A HN 0.627 nan 8.150 nan 0.000 0.500 235 D N 0.946 121.302 120.400 -0.074 0.000 2.340 235 D HA 0.157 4.827 4.640 0.051 0.000 0.220 235 D C 1.199 177.454 176.300 -0.075 0.000 1.039 235 D CA 1.106 55.077 54.000 -0.048 0.000 0.866 235 D CB 0.274 41.064 40.800 -0.017 0.000 0.913 235 D HN 0.361 nan 8.370 nan 0.000 0.523 236 G N 0.203 108.904 108.800 -0.166 0.000 2.195 236 G HA2 -0.291 3.699 3.960 0.051 0.000 0.246 236 G HA3 -0.291 3.699 3.960 0.051 0.000 0.246 236 G C 0.466 175.110 174.900 -0.427 0.000 0.984 236 G CA 0.413 45.364 45.100 -0.247 0.000 0.633 236 G HN 0.801 nan 8.290 nan 0.000 0.525 237 S N -0.093 115.424 115.700 -0.305 0.000 2.624 237 S HA 0.684 5.184 4.470 0.051 0.000 0.263 237 S C -0.009 174.278 174.600 -0.520 0.000 1.287 237 S CA 0.116 58.150 58.200 -0.278 0.000 0.990 237 S CB 1.143 64.314 63.200 -0.049 0.000 0.950 237 S HN 0.590 nan 8.310 nan 0.000 0.561 238 H N -0.330 118.623 119.070 -0.194 0.000 2.834 238 H HA 0.790 5.376 4.556 0.051 0.000 0.369 238 H C -0.593 174.762 175.328 0.045 0.000 1.174 238 H CA -0.664 55.195 56.048 -0.315 0.000 1.165 238 H CB 1.471 30.693 29.762 -0.899 0.000 1.820 238 H HN 0.740 nan 8.280 nan 0.000 0.558 239 F N -1.280 118.746 119.950 0.127 0.000 2.719 239 F HA 0.576 5.135 4.527 0.052 0.000 0.309 239 F C -2.075 173.909 175.800 0.308 0.000 1.138 239 F CA -1.205 56.960 58.000 0.275 0.000 0.943 239 F CB 1.461 40.596 39.000 0.225 0.000 1.304 239 F HN 0.542 nan 8.300 nan 0.000 0.445 240 K N 2.664 123.456 120.400 0.654 0.000 2.443 240 K HA 0.783 5.133 4.320 0.051 0.000 0.251 240 K C -1.900 175.004 176.600 0.506 0.000 0.972 240 K CA -0.881 55.670 56.287 0.439 0.000 0.833 240 K CB 2.906 35.625 32.500 0.364 0.000 1.317 240 K HN 0.660 nan 8.250 nan 0.000 0.441 241 I N 2.072 122.892 120.570 0.416 0.000 2.447 241 I HA 0.326 4.527 4.170 0.051 0.000 0.287 241 I C -0.682 175.586 176.117 0.251 0.000 1.023 241 I CA -0.668 60.846 61.300 0.357 0.000 1.083 241 I CB 1.666 39.901 38.000 0.392 0.000 1.245 241 I HN 0.633 nan 8.210 nan 0.000 0.434 242 K N 3.609 124.118 120.400 0.182 0.000 2.207 242 K HA 0.487 4.837 4.320 0.051 0.000 0.255 242 K C 0.134 176.832 176.600 0.163 0.000 0.941 242 K CA -0.604 55.755 56.287 0.120 0.000 0.825 242 K CB 2.440 35.009 32.500 0.115 0.000 1.119 242 K HN 0.685 nan 8.250 nan 0.000 0.430 243 S N 0.810 116.623 115.700 0.188 0.000 2.579 243 S HA 0.030 4.530 4.470 0.051 0.000 0.275 243 S C 0.411 175.163 174.600 0.253 0.000 1.345 243 S CA -0.405 57.931 58.200 0.227 0.000 1.031 243 S CB 0.734 64.102 63.200 0.280 0.000 0.892 243 S HN 0.488 nan 8.310 nan 0.000 0.529 244 D N 0.712 121.223 120.400 0.186 0.000 2.144 244 D HA -0.086 4.584 4.640 0.051 0.000 0.199 244 D C 1.269 177.680 176.300 0.185 0.000 0.984 244 D CA 1.116 55.193 54.000 0.128 0.000 0.834 244 D CB -0.361 40.476 40.800 0.061 0.000 0.955 244 D HN 0.856 nan 8.370 nan 0.000 0.465 245 W N 0.546 121.887 121.300 0.068 0.000 2.335 245 W HA -0.304 4.386 4.660 0.050 0.000 0.311 245 W C 2.288 178.863 176.519 0.094 0.000 1.213 245 W CA 1.504 58.889 57.345 0.067 0.000 1.274 245 W CB -0.719 28.780 29.460 0.065 0.000 1.148 245 W HN 0.042 nan 8.180 nan 0.000 0.498 246 Y N 0.297 120.741 120.300 0.240 0.000 2.163 246 Y HA -0.242 4.339 4.550 0.050 0.000 0.288 246 Y C 2.334 178.203 175.900 -0.052 0.000 1.136 246 Y CA 2.795 60.904 58.100 0.014 0.000 1.147 246 Y CB -0.843 37.740 38.460 0.205 0.000 0.987 246 Y HN -0.174 nan 8.280 nan 0.000 0.509 247 V N -0.657 119.374 119.914 0.196 0.000 2.407 247 V HA -0.288 3.862 4.120 0.051 0.000 0.248 247 V C 2.340 178.425 176.094 -0.014 0.000 1.055 247 V CA 2.106 64.487 62.300 0.135 0.000 1.049 247 V CB -0.806 31.124 31.823 0.178 0.000 0.662 247 V HN 0.394 nan 8.190 nan 0.000 0.455 248 S N -0.284 115.373 115.700 -0.072 0.000 2.423 248 S HA -0.012 4.489 4.470 0.051 0.000 0.231 248 S C 1.779 176.255 174.600 -0.208 0.000 1.014 248 S CA 1.220 59.354 58.200 -0.110 0.000 0.965 248 S CB -0.163 62.977 63.200 -0.100 0.000 0.785 248 S HN 0.485 nan 8.310 nan 0.000 0.495 249 L N -0.424 120.586 121.223 -0.355 0.000 2.253 249 L HA 0.100 4.471 4.340 0.051 0.000 0.205 249 L C 2.330 179.018 176.870 -0.303 0.000 1.078 249 L CA 0.888 55.490 54.840 -0.397 0.000 0.805 249 L CB -0.370 41.305 42.059 -0.640 0.000 0.963 249 L HN 0.290 nan 8.230 nan 0.000 0.459 250 H N -0.283 118.517 119.070 -0.450 0.000 2.395 250 H HA -0.040 4.547 4.556 0.051 0.000 0.299 250 H C 2.326 177.554 175.328 -0.166 0.000 1.070 250 H CA 1.437 57.276 56.048 -0.349 0.000 1.356 250 H CB 0.253 29.761 29.762 -0.424 0.000 1.401 250 H HN 0.062 nan 8.280 nan 0.000 0.524 251 S N -1.125 114.475 115.700 -0.167 0.000 2.368 251 S HA -0.105 4.396 4.470 0.051 0.000 0.225 251 S C 0.945 175.440 174.600 -0.176 0.000 1.030 251 S CA 1.657 59.763 58.200 -0.158 0.000 0.999 251 S CB 0.019 63.184 63.200 -0.058 0.000 0.844 251 S HN 0.734 nan 8.310 nan 0.000 0.459 252 T N -0.795 113.663 114.554 -0.160 0.000 12.223 252 T HA -0.126 4.254 4.350 0.051 0.000 0.381 252 T C 0.480 175.115 174.700 -0.109 0.000 1.707 252 T CA 0.996 63.013 62.100 -0.138 0.000 2.831 252 T CB -0.867 67.925 68.868 -0.127 0.000 2.343 252 T HN 0.458 nan 8.240 nan 0.000 0.325 253 K N 1.472 121.816 120.400 -0.093 0.000 2.071 253 K HA 0.624 4.975 4.320 0.051 0.000 0.308 253 K C -0.089 176.473 176.600 -0.062 0.000 0.953 253 K CA 0.419 56.662 56.287 -0.075 0.000 0.746 253 K CB -0.303 32.155 32.500 -0.070 0.000 3.469 253 K HN 0.593 nan 8.250 nan 0.000 1.213 254 S N 0.937 116.599 115.700 -0.064 0.000 3.315 254 S HA 0.257 4.758 4.470 0.051 0.000 0.195 254 S C 0.440 174.978 174.600 -0.103 0.000 1.394 254 S CA -0.557 57.605 58.200 -0.063 0.000 0.983 254 S CB 0.281 63.450 63.200 -0.051 0.000 1.370 254 S HN 0.413 nan 8.310 nan 0.000 0.491 255 S N 2.081 117.710 115.700 -0.118 0.000 2.359 255 S HA -0.032 4.468 4.470 0.051 0.000 0.224 255 S C 1.596 176.039 174.600 -0.262 0.000 1.035 255 S CA 1.073 59.162 58.200 -0.185 0.000 1.018 255 S CB -0.457 62.642 63.200 -0.167 0.000 0.876 255 S HN 0.693 nan 8.310 nan 0.000 0.448 256 L N 0.973 122.044 121.223 -0.254 0.000 2.549 256 L HA -0.058 4.312 4.340 0.051 0.000 0.229 256 L C 0.746 177.488 176.870 -0.214 0.000 1.158 256 L CA 0.740 55.393 54.840 -0.312 0.000 0.842 256 L CB -0.275 41.546 42.059 -0.398 0.000 0.952 256 L HN 0.208 nan 8.230 nan 0.000 0.452 257 D N -1.631 118.674 120.400 -0.158 0.000 2.469 257 D HA 0.092 4.763 4.640 0.051 0.000 0.213 257 D C 0.165 176.414 176.300 -0.085 0.000 1.135 257 D CA 0.242 54.185 54.000 -0.095 0.000 0.834 257 D CB 0.408 41.172 40.800 -0.060 0.000 1.009 257 D HN 0.003 nan 8.370 nan 0.000 0.507 258 N N 0.861 119.482 118.700 -0.132 0.000 2.533 258 N HA 0.117 4.888 4.740 0.051 0.000 0.289 258 N C -2.189 173.203 175.510 -0.197 0.000 1.103 258 N CA -1.569 51.411 53.050 -0.116 0.000 0.877 258 N CB 2.699 41.124 38.487 -0.102 0.000 1.419 258 N HN -0.268 nan 8.380 nan 0.000 0.517 259 P HA -0.181 nan 4.420 nan 0.000 0.217 259 P C 0.915 178.016 177.300 -0.332 0.000 1.148 259 P CA 1.185 64.182 63.100 -0.171 0.000 0.828 259 P CB 0.698 32.529 31.700 0.219 0.000 0.783 260 E N 0.086 119.944 120.200 -0.571 0.000 2.072 260 E HA -0.173 4.208 4.350 0.051 0.000 0.191 260 E C 1.877 178.315 176.600 -0.271 0.000 0.985 260 E CA 1.009 57.003 56.400 -0.678 0.000 0.801 260 E CB -0.011 29.273 29.700 -0.693 0.000 0.750 260 E HN 0.001 nan 8.360 nan 0.000 0.452 261 K N 0.529 120.793 120.400 -0.227 0.000 2.103 261 K HA -0.111 4.239 4.320 0.051 0.000 0.204 261 K C 2.163 178.658 176.600 -0.176 0.000 1.052 261 K CA 0.392 56.580 56.287 -0.165 0.000 0.945 261 K CB -0.497 31.916 32.500 -0.145 0.000 0.722 261 K HN 0.189 nan 8.250 nan 0.000 0.443 262 L N 0.395 121.461 121.223 -0.263 0.000 2.017 262 L HA -0.043 4.328 4.340 0.051 0.000 0.208 262 L C 2.085 178.828 176.870 -0.212 0.000 1.073 262 L CA 1.545 56.180 54.840 -0.342 0.000 0.745 262 L CB -0.714 40.945 42.059 -0.666 0.000 0.894 262 L HN 0.044 nan 8.230 nan 0.000 0.432 263 F N -0.094 119.788 119.950 -0.113 0.000 2.171 263 F HA -0.239 4.319 4.527 0.051 0.000 0.300 263 F C 2.590 178.284 175.800 -0.176 0.000 1.090 263 F CA 1.385 59.337 58.000 -0.080 0.000 1.293 263 F CB -0.156 38.864 39.000 0.034 0.000 1.013 263 F HN 0.120 nan 8.300 nan 0.000 0.486 264 K N 0.080 120.495 120.400 0.026 0.000 2.057 264 K HA -0.147 4.204 4.320 0.051 0.000 0.206 264 K C 1.872 178.438 176.600 -0.057 0.000 1.050 264 K CA 1.783 58.049 56.287 -0.034 0.000 0.935 264 K CB -0.205 32.261 32.500 -0.055 0.000 0.715 264 K HN 0.108 nan 8.250 nan 0.000 0.439 265 T N 1.651 116.161 114.554 -0.072 0.000 2.746 265 T HA -0.121 4.259 4.350 0.051 0.000 0.267 265 T C 1.825 176.512 174.700 -0.022 0.000 1.039 265 T CA 1.483 63.539 62.100 -0.073 0.000 1.142 265 T CB -0.149 68.666 68.868 -0.088 0.000 0.866 265 T HN 0.195 nan 8.240 nan 0.000 0.444 266 I N 0.512 121.069 120.570 -0.022 0.000 2.226 266 I HA -0.116 4.085 4.170 0.051 0.000 0.245 266 I C 2.250 178.391 176.117 0.040 0.000 1.100 266 I CA 1.307 62.619 61.300 0.020 0.000 1.374 266 I CB -0.400 37.599 38.000 -0.002 0.000 1.057 266 I HN 0.214 nan 8.210 nan 0.000 0.413 267 I N 0.677 121.174 120.570 -0.121 0.000 2.315 267 I HA -0.272 3.929 4.170 0.051 0.000 0.248 267 I C 1.643 177.863 176.117 0.172 0.000 1.117 267 I CA 1.259 62.547 61.300 -0.019 0.000 1.404 267 I CB -0.443 37.472 38.000 -0.141 0.000 1.071 267 I HN 0.234 nan 8.210 nan 0.000 0.419 268 D N 0.903 121.341 120.400 0.062 0.000 2.371 268 D HA -0.012 4.659 4.640 0.051 0.000 0.221 268 D C 1.598 177.937 176.300 0.065 0.000 0.986 268 D CA 1.088 55.108 54.000 0.033 0.000 0.899 268 D CB -0.012 40.756 40.800 -0.055 0.000 0.902 268 D HN 0.467 nan 8.370 nan 0.000 0.530 269 G N 0.521 109.406 108.800 0.143 0.000 2.160 269 G HA2 -0.249 3.741 3.960 0.051 0.000 0.244 269 G HA3 -0.249 3.741 3.960 0.051 0.000 0.244 269 G C 0.839 175.850 174.900 0.185 0.000 1.022 269 G CA 0.385 45.590 45.100 0.174 0.000 0.741 269 G HN 0.519 nan 8.290 nan 0.000 0.508 270 A N -0.130 122.768 122.820 0.131 0.000 2.431 270 A HA 0.612 4.963 4.320 0.051 0.000 0.239 270 A C 2.211 179.877 177.584 0.137 0.000 1.230 270 A CA 1.486 53.610 52.037 0.146 0.000 0.928 270 A CB -0.172 18.796 19.000 -0.054 0.000 1.006 270 A HN 1.583 nan 8.150 nan 0.000 0.520 271 S N 1.318 117.090 115.700 0.120 0.000 2.474 271 S HA -0.173 4.327 4.470 0.051 0.000 0.235 271 S C 1.387 176.057 174.600 0.117 0.000 0.997 271 S CA 1.266 59.518 58.200 0.086 0.000 0.949 271 S CB -0.442 62.792 63.200 0.057 0.000 0.766 271 S HN 0.626 nan 8.310 nan 0.000 0.517 272 D N 2.089 122.598 120.400 0.182 0.000 2.117 272 D HA -0.143 4.528 4.640 0.051 0.000 0.197 272 D C 1.206 177.626 176.300 0.199 0.000 0.987 272 D CA 1.376 55.500 54.000 0.206 0.000 0.829 272 D CB -0.880 40.095 40.800 0.291 0.000 0.961 272 D HN 0.296 nan 8.370 nan 0.000 0.460 273 D N -0.008 120.520 120.400 0.213 0.000 2.117 273 D HA -0.085 4.586 4.640 0.051 0.000 0.198 273 D C 2.128 178.542 176.300 0.189 0.000 0.982 273 D CA 0.387 54.517 54.000 0.217 0.000 0.828 273 D CB -0.415 40.547 40.800 0.269 0.000 0.967 273 D HN 0.158 nan 8.370 nan 0.000 0.464 274 L N 1.159 122.485 121.223 0.171 0.000 2.046 274 L HA -0.139 4.231 4.340 0.051 0.000 0.208 274 L C 2.077 179.083 176.870 0.226 0.000 1.077 274 L CA 1.782 56.734 54.840 0.186 0.000 0.747 274 L CB -0.372 41.761 42.059 0.123 0.000 0.896 274 L HN -0.134 nan 8.230 nan 0.000 0.432 275 K N -0.129 120.351 120.400 0.134 0.000 2.032 275 K HA -0.068 4.283 4.320 0.051 0.000 0.209 275 K C 1.167 177.917 176.600 0.249 0.000 1.048 275 K CA 0.948 57.280 56.287 0.075 0.000 0.927 275 K CB -0.323 32.111 32.500 -0.109 0.000 0.712 275 K HN 0.458 nan 8.250 nan 0.000 0.441 279 A N 0.179 123.141 122.820 0.236 0.000 2.019 279 A HA -0.206 4.144 4.320 0.051 0.000 0.219 279 A C 1.835 179.395 177.584 -0.040 0.000 1.164 279 A CA 2.350 54.437 52.037 0.083 0.000 0.644 279 A CB -0.284 18.728 19.000 0.020 0.000 0.805 279 A HN 0.485 nan 8.150 nan 0.000 0.449 280 D N -0.771 119.643 120.400 0.023 0.000 2.347 280 D HA -0.020 4.650 4.640 0.051 0.000 0.213 280 D C 0.061 176.398 176.300 0.060 0.000 0.985 280 D CA 0.471 54.475 54.000 0.007 0.000 0.879 280 D CB -0.241 40.560 40.800 0.001 0.000 0.919 280 D HN 0.267 nan 8.370 nan 0.000 0.526 281 D N 1.008 121.495 120.400 0.146 0.000 2.505 281 D HA 0.038 4.709 4.640 0.051 0.000 0.242 281 D C 0.979 177.398 176.300 0.198 0.000 1.136 281 D CA -0.291 53.827 54.000 0.197 0.000 0.954 281 D CB 0.683 41.676 40.800 0.321 0.000 1.002 281 D HN -0.172 nan 8.370 nan 0.000 0.512 282 E N 1.573 121.852 120.200 0.130 0.000 2.086 282 E HA -0.279 4.101 4.350 0.051 0.000 0.200 282 E C 1.351 178.062 176.600 0.184 0.000 1.012 282 E CA 1.156 57.629 56.400 0.121 0.000 0.812 282 E CB -0.309 29.438 29.700 0.077 0.000 0.743 282 E HN 0.682 nan 8.360 nan 0.000 0.453 283 Y N 1.677 122.042 120.300 0.108 0.000 2.097 283 Y HA -0.249 4.331 4.550 0.051 0.000 0.282 283 Y C 2.630 178.597 175.900 0.111 0.000 1.152 283 Y CA 2.176 60.345 58.100 0.115 0.000 1.136 283 Y CB -0.276 38.233 38.460 0.082 0.000 0.975 283 Y HN -0.069 nan 8.280 nan 0.000 0.498 284 S N -0.513 115.260 115.700 0.123 0.000 2.356 284 S HA -0.237 4.264 4.470 0.051 0.000 0.223 284 S C 1.715 176.269 174.600 -0.076 0.000 1.032 284 S CA 1.320 59.481 58.200 -0.064 0.000 1.005 284 S CB -0.930 62.180 63.200 -0.149 0.000 0.867 284 S HN 0.685 nan 8.310 nan 0.000 0.449 285 Y N 2.570 122.848 120.300 -0.037 0.000 2.114 285 Y HA -0.217 4.364 4.550 0.051 0.000 0.282 285 Y C 2.340 178.202 175.900 -0.064 0.000 1.165 285 Y CA 1.710 59.804 58.100 -0.010 0.000 1.148 285 Y CB -0.180 38.302 38.460 0.036 0.000 0.972 285 Y HN 0.085 nan 8.280 nan 0.000 0.504 286 R N 0.056 120.625 120.500 0.115 0.000 2.115 286 R HA -0.107 4.263 4.340 0.051 0.000 0.226 286 R C 2.356 178.574 176.300 -0.137 0.000 1.100 286 R CA 1.305 57.417 56.100 0.020 0.000 0.980 286 R CB -0.239 30.119 30.300 0.097 0.000 0.875 286 R HN 0.318 nan 8.270 nan 0.000 0.445 287 K N 1.512 121.739 120.400 -0.289 0.000 2.026 287 K HA -0.124 4.226 4.320 0.051 0.000 0.208 287 K C 1.944 178.306 176.600 -0.398 0.000 1.048 287 K CA 1.334 57.314 56.287 -0.512 0.000 0.929 287 K CB -0.058 32.085 32.500 -0.594 0.000 0.713 287 K HN 0.069 nan 8.250 nan 0.000 0.439 288 I N 1.310 121.662 120.570 -0.364 0.000 2.208 288 I HA -0.268 3.933 4.170 0.051 0.000 0.245 288 I C 2.161 178.181 176.117 -0.162 0.000 1.097 288 I CA 1.458 62.569 61.300 -0.316 0.000 1.363 288 I CB -0.282 37.548 38.000 -0.282 0.000 1.051 288 I HN 0.310 nan 8.210 nan 0.000 0.413 289 E N 0.983 121.073 120.200 -0.182 0.000 2.077 289 E HA -0.209 4.171 4.350 0.051 0.000 0.193 289 E C 2.393 178.990 176.600 -0.004 0.000 0.989 289 E CA 1.253 57.593 56.400 -0.100 0.000 0.800 289 E CB -0.193 29.433 29.700 -0.122 0.000 0.746 289 E HN 0.527 nan 8.360 nan 0.000 0.452 290 A N 1.020 123.830 122.820 -0.017 0.000 1.883 290 A HA -0.192 4.159 4.320 0.051 0.000 0.217 290 A C 1.893 179.497 177.584 0.033 0.000 1.186 290 A CA 1.334 53.370 52.037 -0.001 0.000 0.624 290 A CB -0.770 18.167 19.000 -0.104 0.000 0.822 290 A HN 0.160 nan 8.150 nan 0.000 0.444 291 F N 0.172 120.008 119.950 -0.190 0.000 2.186 291 F HA -0.077 4.481 4.527 0.051 0.000 0.299 291 F C 2.395 178.281 175.800 0.144 0.000 1.090 291 F CA 1.434 59.377 58.000 -0.095 0.000 1.307 291 F CB -0.550 38.166 39.000 -0.474 0.000 1.019 291 F HN 0.332 nan 8.300 nan 0.000 0.489 292 E N -0.372 119.967 120.200 0.231 0.000 2.031 292 E HA -0.178 4.203 4.350 0.051 0.000 0.193 292 E C 2.169 178.882 176.600 0.188 0.000 0.994 292 E CA 1.968 58.493 56.400 0.209 0.000 0.800 292 E CB -0.392 29.387 29.700 0.130 0.000 0.752 292 E HN 0.275 nan 8.360 nan 0.000 0.447 293 T N 0.480 115.112 114.554 0.129 0.000 2.720 293 T HA -0.164 4.217 4.350 0.051 0.000 0.268 293 T C 2.019 176.775 174.700 0.094 0.000 1.037 293 T CA 1.754 63.909 62.100 0.092 0.000 1.144 293 T CB -0.482 68.430 68.868 0.072 0.000 0.864 293 T HN 0.173 nan 8.240 nan 0.000 0.444 294 T N 0.733 115.370 114.554 0.139 0.000 2.746 294 T HA -0.105 4.276 4.350 0.051 0.000 0.267 294 T C 1.617 176.388 174.700 0.119 0.000 1.039 294 T CA 1.154 63.352 62.100 0.164 0.000 1.142 294 T CB -0.433 68.570 68.868 0.224 0.000 0.866 294 T HN 0.448 nan 8.240 nan 0.000 0.444 295 Y N 1.529 121.838 120.300 0.014 0.000 2.200 295 Y HA 0.054 4.634 4.550 0.051 0.000 0.290 295 Y C 1.994 177.733 175.900 -0.268 0.000 1.137 295 Y CA 0.820 58.768 58.100 -0.252 0.000 1.163 295 Y CB -0.457 37.899 38.460 -0.173 0.000 0.988 295 Y HN 0.121 nan 8.280 nan 0.000 0.518 296 L N 0.172 121.265 121.223 -0.215 0.000 2.046 296 L HA -0.231 4.139 4.340 0.051 0.000 0.208 296 L C 2.548 179.263 176.870 -0.260 0.000 1.077 296 L CA 1.910 56.581 54.840 -0.280 0.000 0.747 296 L CB -0.630 41.377 42.059 -0.087 0.000 0.896 296 L HN 0.165 nan 8.230 nan 0.000 0.432 297 K N -0.176 120.136 120.400 -0.146 0.000 2.026 297 K HA -0.261 4.090 4.320 0.051 0.000 0.208 297 K C 2.311 178.817 176.600 -0.157 0.000 1.048 297 K CA 1.622 57.848 56.287 -0.102 0.000 0.929 297 K CB -0.305 32.191 32.500 -0.007 0.000 0.713 297 K HN 0.143 nan 8.250 nan 0.000 0.439 298 Y N 1.029 121.126 120.300 -0.338 0.000 2.145 298 Y HA -0.266 4.315 4.550 0.051 0.000 0.286 298 Y C 2.005 177.611 175.900 -0.489 0.000 1.145 298 Y CA 1.523 59.357 58.100 -0.442 0.000 1.148 298 Y CB -0.282 37.723 38.460 -0.759 0.000 0.981 298 Y HN 0.116 nan 8.280 nan 0.000 0.507 299 L N 0.740 121.561 121.223 -0.670 0.000 2.042 299 L HA -0.229 4.142 4.340 0.051 0.000 0.210 299 L C 1.864 178.480 176.870 -0.424 0.000 1.076 299 L CA 2.094 56.546 54.840 -0.647 0.000 0.749 299 L CB -0.999 40.590 42.059 -0.783 0.000 0.893 299 L HN 0.259 nan 8.230 nan 0.000 0.432 300 D N -0.796 119.408 120.400 -0.326 0.000 2.097 300 D HA -0.219 4.451 4.640 0.051 0.000 0.195 300 D C 2.269 178.474 176.300 -0.159 0.000 0.989 300 D CA 1.329 55.209 54.000 -0.200 0.000 0.827 300 D CB -0.094 40.607 40.800 -0.164 0.000 0.966 300 D HN 0.331 nan 8.370 nan 0.000 0.456 301 R N 0.631 121.006 120.500 -0.209 0.000 2.070 301 R HA -0.106 4.264 4.340 0.051 0.000 0.233 301 R C 2.251 178.450 176.300 -0.168 0.000 1.137 301 R CA 1.544 57.562 56.100 -0.138 0.000 0.945 301 R CB -0.219 29.986 30.300 -0.159 0.000 0.845 301 R HN 0.093 nan 8.270 nan 0.000 0.430 302 A N 1.313 123.868 122.820 -0.441 0.000 1.883 302 A HA -0.176 4.174 4.320 0.051 0.000 0.217 302 A C 2.135 179.576 177.584 -0.238 0.000 1.186 302 A CA 1.135 52.904 52.037 -0.446 0.000 0.624 302 A CB -0.737 17.786 19.000 -0.795 0.000 0.822 302 A HN 0.340 nan 8.150 nan 0.000 0.444 303 L N -1.526 119.569 121.223 -0.213 0.000 2.042 303 L HA -0.160 4.211 4.340 0.051 0.000 0.210 303 L C 2.408 179.248 176.870 -0.050 0.000 1.076 303 L CA 2.321 57.085 54.840 -0.127 0.000 0.749 303 L CB -1.228 40.758 42.059 -0.122 0.000 0.893 303 L HN 0.557 nan 8.230 nan 0.000 0.432 304 F N 0.121 119.987 119.950 -0.140 0.000 2.075 304 F HA -0.240 4.317 4.527 0.051 0.000 0.297 304 F C 2.446 178.204 175.800 -0.072 0.000 1.113 304 F CA 1.504 59.447 58.000 -0.094 0.000 1.218 304 F CB -0.518 38.426 39.000 -0.092 0.000 0.984 304 F HN -0.010 nan 8.300 nan 0.000 0.472 305 L N 0.153 121.251 121.223 -0.207 0.000 2.013 305 L HA -0.222 4.149 4.340 0.051 0.000 0.212 305 L C 2.567 179.299 176.870 -0.230 0.000 1.073 305 L CA 2.122 56.805 54.840 -0.262 0.000 0.753 305 L CB -0.596 41.405 42.059 -0.097 0.000 0.890 305 L HN 0.281 nan 8.230 nan 0.000 0.432 306 V N -2.821 117.001 119.914 -0.153 0.000 2.307 306 V HA -0.245 3.905 4.120 0.051 0.000 0.245 306 V C 2.264 178.327 176.094 -0.052 0.000 1.045 306 V CA 1.712 63.963 62.300 -0.081 0.000 1.024 306 V CB -0.924 30.866 31.823 -0.055 0.000 0.651 306 V HN 0.405 nan 8.190 nan 0.000 0.449 307 L N 0.431 121.594 121.223 -0.099 0.000 2.056 307 L HA -0.114 4.256 4.340 0.051 0.000 0.207 307 L C 2.603 179.427 176.870 -0.076 0.000 1.078 307 L CA 2.275 57.077 54.840 -0.063 0.000 0.749 307 L CB -0.859 41.152 42.059 -0.079 0.000 0.901 307 L HN 0.410 nan 8.230 nan 0.000 0.433 308 D N -0.447 119.784 120.400 -0.281 0.000 2.084 308 D HA -0.232 4.439 4.640 0.051 0.000 0.194 308 D C 2.320 178.501 176.300 -0.199 0.000 0.990 308 D CA 1.388 55.176 54.000 -0.353 0.000 0.826 308 D CB -0.129 40.172 40.800 -0.832 0.000 0.971 308 D HN 0.308 nan 8.370 nan 0.000 0.453 309 C N 0.355 119.565 119.300 -0.150 0.000 2.429 309 C HA -0.142 4.349 4.460 0.051 0.000 0.277 309 C C 2.654 177.691 174.990 0.078 0.000 1.262 309 C CA 1.351 60.355 59.018 -0.024 0.000 1.733 309 C CB -1.521 26.192 27.740 -0.044 0.000 2.010 309 C HN 0.477 nan 8.230 nan 0.000 0.483 310 H N 0.745 119.861 119.070 0.077 0.000 2.321 310 H HA -0.096 4.491 4.556 0.051 0.000 0.300 310 H C 1.826 177.248 175.328 0.157 0.000 1.087 310 H CA 2.492 58.694 56.048 0.258 0.000 1.319 310 H CB -0.682 29.183 29.762 0.170 0.000 1.379 310 H HN 0.472 nan 8.280 nan 0.000 0.501 311 N N 0.771 119.525 118.700 0.092 0.000 2.069 311 N HA -0.123 4.647 4.740 0.051 0.000 0.191 311 N C 1.957 177.377 175.510 -0.151 0.000 1.031 311 N CA 1.647 54.692 53.050 -0.008 0.000 0.852 311 N CB -0.160 38.354 38.487 0.045 0.000 1.018 311 N HN 0.411 nan 8.380 nan 0.000 0.423 312 K N -0.774 119.492 120.400 -0.223 0.000 2.365 312 K HA 0.007 4.358 4.320 0.051 0.000 0.199 312 K C 0.293 176.572 176.600 -0.536 0.000 1.045 312 K CA 0.820 56.859 56.287 -0.413 0.000 0.962 312 K CB 0.123 32.268 32.500 -0.592 0.000 0.759 312 K HN 0.447 nan 8.250 nan 0.000 0.469 313 H N -1.609 117.482 119.070 0.036 0.000 3.230 313 H HA 0.078 4.665 4.556 0.051 0.000 0.259 313 H C 1.837 177.350 175.328 0.308 0.000 1.195 313 H CA -0.177 55.964 56.048 0.156 0.000 1.112 313 H CB -0.215 29.615 29.762 0.113 0.000 1.638 313 H HN 0.251 nan 8.280 nan 0.000 0.624 314 C N -0.137 119.215 119.300 0.086 0.000 2.413 314 C HA 0.020 4.511 4.460 0.051 0.000 0.277 314 C C 2.791 177.717 174.990 -0.106 0.000 1.265 314 C CA 0.815 59.703 59.018 -0.216 0.000 1.752 314 C CB -1.386 25.950 27.740 -0.672 0.000 1.998 314 C HN 0.490 nan 8.230 nan 0.000 0.489 315 G N 1.277 110.059 108.800 -0.031 0.000 2.408 315 G HA2 -0.009 3.982 3.960 0.051 0.000 0.217 315 G HA3 -0.009 3.982 3.960 0.051 0.000 0.217 315 G C 0.921 175.872 174.900 0.085 0.000 1.150 315 G CA 0.219 45.316 45.100 -0.005 0.000 0.776 315 G HN 0.705 nan 8.290 nan 0.000 0.542 316 K N 1.404 121.902 120.400 0.162 0.000 2.234 316 K HA 0.147 4.497 4.320 0.051 0.000 0.251 316 K C 0.431 177.143 176.600 0.187 0.000 1.011 316 K CA 0.077 56.462 56.287 0.164 0.000 0.889 316 K CB 0.439 33.048 32.500 0.183 0.000 1.011 316 K HN 0.399 nan 8.250 nan 0.000 0.505 317 D N 0.545 121.010 120.400 0.107 0.000 2.369 317 D HA -0.063 4.608 4.640 0.051 0.000 0.241 317 D C 0.777 177.039 176.300 -0.064 0.000 1.271 317 D CA -0.158 53.878 54.000 0.060 0.000 0.942 317 D CB 0.611 41.427 40.800 0.028 0.000 1.129 317 D HN 0.480 nan 8.370 nan 0.000 0.476 318 R N -0.228 120.166 120.500 -0.178 0.000 2.073 318 R HA -0.129 4.242 4.340 0.051 0.000 0.234 318 R C 2.098 178.319 176.300 -0.132 0.000 1.134 318 R CA 1.052 56.946 56.100 -0.344 0.000 0.952 318 R CB 0.079 30.213 30.300 -0.277 0.000 0.850 318 R HN 0.310 nan 8.270 nan 0.000 0.433 319 K N -0.304 120.060 120.400 -0.060 0.000 2.026 319 K HA -0.083 4.268 4.320 0.051 0.000 0.208 319 K C 2.062 178.652 176.600 -0.017 0.000 1.048 319 K CA 1.987 58.259 56.287 -0.025 0.000 0.929 319 K CB -0.582 31.906 32.500 -0.020 0.000 0.713 319 K HN 0.246 nan 8.250 nan 0.000 0.439 320 T N 0.801 115.348 114.554 -0.012 0.000 2.720 320 T HA -0.184 4.196 4.350 0.051 0.000 0.268 320 T C 1.768 176.447 174.700 -0.036 0.000 1.037 320 T CA 1.403 63.490 62.100 -0.020 0.000 1.144 320 T CB -0.495 68.377 68.868 0.007 0.000 0.864 320 T HN 0.228 nan 8.240 nan 0.000 0.444 321 Y N 2.534 122.756 120.300 -0.130 0.000 2.145 321 Y HA 0.122 4.703 4.550 0.051 0.000 0.286 321 Y C 1.631 177.472 175.900 -0.098 0.000 1.145 321 Y CA 0.456 58.477 58.100 -0.133 0.000 1.148 321 Y CB -0.850 37.472 38.460 -0.230 0.000 0.981 321 Y HN 0.247 nan 8.280 nan 0.000 0.507 325 A N 1.764 124.437 122.820 -0.245 0.000 1.898 325 A HA -0.187 4.164 4.320 0.051 0.000 0.216 325 A C 2.136 179.797 177.584 0.128 0.000 1.181 325 A CA 1.860 53.847 52.037 -0.082 0.000 0.620 325 A CB -0.494 18.462 19.000 -0.074 0.000 0.819 325 A HN 0.192 nan 8.150 nan 0.000 0.442 326 Q N -0.654 119.202 119.800 0.093 0.000 2.050 326 Q HA -0.104 4.267 4.340 0.051 0.000 0.202 326 Q C 2.247 178.211 176.000 -0.061 0.000 0.980 326 Q CA 1.234 56.990 55.803 -0.078 0.000 0.840 326 Q CB -0.499 28.102 28.738 -0.229 0.000 0.898 326 Q HN 0.672 nan 8.270 nan 0.000 0.424 327 G N 0.496 109.253 108.800 -0.071 0.000 2.459 327 G HA2 -0.249 3.741 3.960 0.051 0.000 0.217 327 G HA3 -0.249 3.741 3.960 0.051 0.000 0.217 327 G C 1.529 176.408 174.900 -0.035 0.000 1.183 327 G CA 1.128 46.192 45.100 -0.061 0.000 0.776 327 G HN 0.227 nan 8.290 nan 0.000 0.552 328 V N 1.489 121.383 119.914 -0.034 0.000 2.358 328 V HA -0.089 4.061 4.120 0.051 0.000 0.246 328 V C 3.291 179.381 176.094 -0.006 0.000 1.047 328 V CA 2.004 64.292 62.300 -0.019 0.000 1.035 328 V CB -0.877 30.925 31.823 -0.035 0.000 0.658 328 V HN 0.502 nan 8.190 nan 0.000 0.452 329 A N -0.031 122.793 122.820 0.007 0.000 1.855 329 A HA -0.249 4.102 4.320 0.051 0.000 0.215 329 A C 2.353 179.945 177.584 0.013 0.000 1.191 329 A CA 2.191 54.238 52.037 0.016 0.000 0.613 329 A CB -0.519 18.529 19.000 0.079 0.000 0.829 329 A HN 0.490 nan 8.150 nan 0.000 0.442 330 K N -0.618 119.781 120.400 -0.001 0.000 2.026 330 K HA -0.101 4.250 4.320 0.051 0.000 0.208 330 K C 1.472 178.077 176.600 0.009 0.000 1.048 330 K CA 1.234 57.518 56.287 -0.005 0.000 0.929 330 K CB -0.502 31.976 32.500 -0.036 0.000 0.713 330 K HN 0.398 nan 8.250 nan 0.000 0.439 331 G N -0.724 108.079 108.800 0.004 0.000 3.352 331 G HA2 0.219 4.210 3.960 0.051 0.000 0.236 331 G HA3 0.219 4.210 3.960 0.051 0.000 0.236 331 G C 0.293 175.212 174.900 0.030 0.000 1.324 331 G CA 0.388 45.496 45.100 0.013 0.000 1.404 331 G HN 0.372 nan 8.290 nan 0.000 0.542 332 A N -1.317 121.529 122.820 0.043 0.000 2.584 332 A HA 0.598 4.948 4.320 0.051 0.000 0.220 332 A C 1.126 178.772 177.584 0.104 0.000 1.182 332 A CA 0.793 52.869 52.037 0.066 0.000 1.043 332 A CB -0.397 18.638 19.000 0.058 0.000 1.164 332 A HN 1.934 nan 8.150 nan 0.000 0.506 336 H N 1.454 120.624 119.070 0.167 0.000 2.561 336 H HA 0.130 4.717 4.556 0.051 0.000 0.278 336 H C 1.749 177.183 175.328 0.178 0.000 1.014 336 H CA 0.364 56.513 56.048 0.168 0.000 1.211 336 H CB 0.035 29.899 29.762 0.170 0.000 1.365 336 H HN 0.191 nan 8.280 nan 0.000 0.594 337 L N -0.248 120.858 121.223 -0.195 0.000 2.592 337 L HA 0.013 4.384 4.340 0.051 0.000 0.227 337 L C 1.993 178.883 176.870 0.033 0.000 1.127 337 L CA -0.155 54.635 54.840 -0.083 0.000 0.884 337 L CB -0.329 41.626 42.059 -0.173 0.000 1.065 337 L HN 0.073 nan 8.230 nan 0.000 0.457 338 F N 1.362 121.291 119.950 -0.035 0.000 2.126 338 F HA -0.163 4.395 4.527 0.051 0.000 0.299 338 F C 2.149 177.965 175.800 0.025 0.000 1.096 338 F CA 1.707 59.698 58.000 -0.015 0.000 1.255 338 F CB -0.473 38.520 39.000 -0.012 0.000 0.997 338 F HN 0.028 nan 8.300 nan 0.000 0.479 339 G N 0.724 109.508 108.800 -0.027 0.000 2.421 339 G HA2 -0.247 3.744 3.960 0.051 0.000 0.216 339 G HA3 -0.247 3.744 3.960 0.051 0.000 0.216 339 G C 1.862 176.706 174.900 -0.095 0.000 1.171 339 G CA 1.196 46.238 45.100 -0.098 0.000 0.775 339 G HN 0.478 nan 8.290 nan 0.000 0.543 340 I N 0.885 121.451 120.570 -0.005 0.000 2.226 340 I HA -0.040 4.161 4.170 0.051 0.000 0.245 340 I C 1.589 177.732 176.117 0.043 0.000 1.100 340 I CA 0.258 61.599 61.300 0.068 0.000 1.374 340 I CB -0.210 37.838 38.000 0.080 0.000 1.057 340 I HN 0.125 nan 8.210 nan 0.000 0.413 344 L N 0.895 122.111 121.223 -0.012 0.000 2.376 344 L HA 0.185 4.556 4.340 0.051 0.000 0.219 344 L C 2.226 179.177 176.870 0.135 0.000 1.133 344 L CA 1.255 56.111 54.840 0.026 0.000 0.816 344 L CB -0.478 41.682 42.059 0.168 0.000 0.933 344 L HN 0.415 nan 8.230 nan 0.000 0.449 345 Y N 1.270 121.539 120.300 -0.053 0.000 2.165 345 Y HA -0.281 4.300 4.550 0.051 0.000 0.286 345 Y C 2.059 177.853 175.900 -0.178 0.000 1.155 345 Y CA 1.659 59.586 58.100 -0.289 0.000 1.164 345 Y CB -0.047 38.114 38.460 -0.497 0.000 0.978 345 Y HN 0.227 nan 8.280 nan 0.000 0.513 346 Q N 0.401 120.113 119.800 -0.147 0.000 2.212 346 Q HA 0.269 4.640 4.340 0.051 0.000 0.213 346 Q C 0.612 176.492 176.000 -0.199 0.000 0.874 346 Q CA 0.166 55.852 55.803 -0.196 0.000 0.965 346 Q CB 0.027 28.691 28.738 -0.124 0.000 1.074 346 Q HN 0.538 nan 8.270 nan 0.000 0.473 347 G N 0.808 109.493 108.800 -0.192 0.000 2.955 347 G HA2 -0.306 3.685 3.960 0.051 0.000 0.604 347 G HA3 -0.306 3.685 3.960 0.051 0.000 0.604 347 G C -1.169 173.581 174.900 -0.249 0.000 1.572 347 G CA -0.619 44.363 45.100 -0.196 0.000 1.016 347 G HN 0.269 nan 8.290 nan 0.000 0.569 348 Y N -0.061 120.160 120.300 -0.131 0.000 2.485 348 Y HA 0.444 5.025 4.550 0.051 0.000 0.345 348 Y C 1.248 177.092 175.900 -0.094 0.000 0.998 348 Y CA -0.300 57.740 58.100 -0.100 0.000 1.059 348 Y CB 1.986 40.381 38.460 -0.108 0.000 1.234 348 Y HN 0.709 nan 8.280 nan 0.000 0.461 349 D N 0.742 121.238 120.400 0.160 0.000 2.362 349 D HA -0.089 4.582 4.640 0.051 0.000 0.215 349 D C -0.439 175.867 176.300 0.009 0.000 0.978 349 D CA 1.595 55.628 54.000 0.054 0.000 0.921 349 D CB 0.258 41.087 40.800 0.049 0.000 0.895 349 D HN 0.452 nan 8.370 nan 0.000 0.494 350 S N -2.875 112.824 115.700 -0.001 0.000 2.683 350 S HA 0.015 4.516 4.470 0.051 0.000 0.278 350 S C 0.015 174.547 174.600 -0.114 0.000 1.059 350 S CA -0.786 57.375 58.200 -0.066 0.000 0.847 350 S CB 0.629 63.779 63.200 -0.084 0.000 1.078 350 S HN 0.010 nan 8.310 nan 0.000 0.456 351 Q N -0.215 119.497 119.800 -0.146 0.000 2.541 351 Q HA -0.054 4.317 4.340 0.051 0.000 0.215 351 Q C 1.299 177.163 176.000 -0.227 0.000 0.977 351 Q CA 1.637 57.332 55.803 -0.179 0.000 0.934 351 Q CB -0.025 28.603 28.738 -0.183 0.000 0.988 351 Q HN 0.666 nan 8.270 nan 0.000 0.521 352 E N 0.021 120.086 120.200 -0.224 0.000 2.099 352 E HA -0.082 4.298 4.350 0.051 0.000 0.191 352 E C 1.632 178.095 176.600 -0.228 0.000 0.962 352 E CA 0.754 57.012 56.400 -0.235 0.000 0.826 352 E CB 0.017 29.591 29.700 -0.210 0.000 0.788 352 E HN -0.026 nan 8.360 nan 0.000 0.461 353 K N 0.717 120.976 120.400 -0.235 0.000 2.032 353 K HA -0.022 4.329 4.320 0.051 0.000 0.209 353 K C 0.698 176.926 176.600 -0.620 0.000 1.048 353 K CA 0.747 56.837 56.287 -0.329 0.000 0.927 353 K CB -0.625 31.744 32.500 -0.219 0.000 0.712 353 K HN 0.132 nan 8.250 nan 0.000 0.441 357 E N 1.921 122.042 120.200 -0.132 0.000 2.106 357 E HA 0.012 4.392 4.350 0.051 0.000 0.192 357 E C 1.696 178.309 176.600 0.021 0.000 0.984 357 E CA 1.199 57.564 56.400 -0.058 0.000 0.806 357 E CB -0.148 29.485 29.700 -0.113 0.000 0.750 357 E HN 0.642 nan 8.360 nan 0.000 0.458 358 I N 0.725 121.294 120.570 -0.001 0.000 2.286 358 I HA -0.268 3.933 4.170 0.051 0.000 0.248 358 I C 1.970 178.191 176.117 0.172 0.000 1.115 358 I CA 1.214 62.560 61.300 0.077 0.000 1.392 358 I CB -0.262 37.736 38.000 -0.003 0.000 1.065 358 I HN 0.174 nan 8.210 nan 0.000 0.418 359 E N 0.526 120.811 120.200 0.141 0.000 2.047 359 E HA -0.256 4.125 4.350 0.051 0.000 0.191 359 E C 2.208 178.929 176.600 0.202 0.000 0.987 359 E CA 1.119 57.650 56.400 0.218 0.000 0.799 359 E CB -0.154 29.658 29.700 0.188 0.000 0.752 359 E HN 0.569 nan 8.360 nan 0.000 0.449 360 Q N 0.616 120.493 119.800 0.129 0.000 2.084 360 Q HA -0.148 4.222 4.340 0.051 0.000 0.202 360 Q C 2.196 178.268 176.000 0.119 0.000 0.978 360 Q CA 1.054 56.919 55.803 0.103 0.000 0.844 360 Q CB -0.220 28.559 28.738 0.070 0.000 0.898 360 Q HN 0.258 nan 8.270 nan 0.000 0.426 361 N N 0.474 119.262 118.700 0.145 0.000 2.223 361 N HA -0.181 4.590 4.740 0.051 0.000 0.185 361 N C 1.612 177.224 175.510 0.170 0.000 1.016 361 N CA 0.886 54.032 53.050 0.161 0.000 0.863 361 N CB -0.090 38.514 38.487 0.196 0.000 0.983 361 N HN 0.180 nan 8.380 nan 0.000 0.429 362 F N 1.797 121.776 119.950 0.048 0.000 2.186 362 F HA 0.036 4.594 4.527 0.051 0.000 0.299 362 F C 2.153 177.902 175.800 -0.085 0.000 1.090 362 F CA 0.805 58.745 58.000 -0.100 0.000 1.307 362 F CB -0.302 38.612 39.000 -0.144 0.000 1.019 362 F HN -0.017 nan 8.300 nan 0.000 0.489 363 L N -0.093 121.132 121.223 0.003 0.000 2.265 363 L HA -0.197 4.174 4.340 0.051 0.000 0.215 363 L C 2.195 179.085 176.870 0.032 0.000 1.117 363 L CA 1.219 56.043 54.840 -0.026 0.000 0.782 363 L CB -0.562 41.521 42.059 0.040 0.000 0.914 363 L HN 0.136 nan 8.230 nan 0.000 0.441 364 K N 0.080 120.478 120.400 -0.004 0.000 2.137 364 K HA -0.015 4.335 4.320 0.051 0.000 0.202 364 K C 0.612 177.160 176.600 -0.087 0.000 1.052 364 K CA 0.806 57.098 56.287 0.008 0.000 0.961 364 K CB 0.074 32.587 32.500 0.023 0.000 0.741 364 K HN 0.259 nan 8.250 nan 0.000 0.452 365 N N 0.571 119.146 118.700 -0.208 0.000 2.453 365 N HA 0.029 4.800 4.740 0.051 0.000 0.270 365 N C 0.477 175.673 175.510 -0.523 0.000 1.195 365 N CA -0.238 52.612 53.050 -0.334 0.000 0.902 365 N CB 0.262 38.529 38.487 -0.366 0.000 1.186 365 N HN 0.263 nan 8.380 nan 0.000 0.510 366 Y N 0.128 120.083 120.300 -0.575 0.000 2.263 366 Y HA 0.101 4.682 4.550 0.051 0.000 0.292 366 Y C 1.723 177.481 175.900 -0.237 0.000 1.130 366 Y CA 0.851 58.516 58.100 -0.725 0.000 1.179 366 Y CB -0.107 38.085 38.460 -0.447 0.000 0.998 366 Y HN -0.179 nan 8.280 nan 0.000 0.532 367 K N 1.402 121.114 120.400 -1.147 0.000 2.097 367 K HA -0.241 4.110 4.320 0.051 0.000 0.214 367 K C 1.701 178.130 176.600 -0.285 0.000 1.052 367 K CA 2.267 58.115 56.287 -0.731 0.000 0.932 367 K CB -0.500 31.605 32.500 -0.659 0.000 0.716 367 K HN 0.527 nan 8.250 nan 0.000 0.455 368 K N -0.591 119.628 120.400 -0.302 0.000 2.504 368 K HA -0.028 4.322 4.320 0.051 0.000 0.195 368 K C 1.343 177.640 176.600 -0.507 0.000 1.036 368 K CA 0.557 56.624 56.287 -0.366 0.000 0.984 368 K CB 0.009 32.239 32.500 -0.449 0.000 0.788 368 K HN 0.088 nan 8.250 nan 0.000 0.488 369 F N 0.449 120.333 119.950 -0.109 0.000 2.682 369 F HA 0.243 4.801 4.527 0.052 0.000 0.308 369 F C 0.609 176.485 175.800 0.126 0.000 1.093 369 F CA -0.630 57.381 58.000 0.019 0.000 1.244 369 F CB 0.228 39.257 39.000 0.047 0.000 1.052 369 F HN -0.185 nan 8.300 nan 0.000 0.573 370 I N 4.912 125.633 120.570 0.252 0.000 2.828 370 I HA -0.054 4.147 4.170 0.051 0.000 0.292 370 I C -1.633 174.471 176.117 -0.022 0.000 1.206 370 I CA -1.367 60.010 61.300 0.127 0.000 1.420 370 I CB 0.029 38.134 38.000 0.175 0.000 1.368 370 I HN -0.142 nan 8.210 nan 0.000 0.556 371 P HA -0.037 nan 4.420 nan 0.000 0.264 371 P C -0.486 176.882 177.300 0.113 0.000 1.183 371 P CA 0.074 63.141 63.100 -0.055 0.000 0.763 371 P CB 0.383 31.974 31.700 -0.182 0.000 0.807 372 E N 1.279 121.535 120.200 0.093 0.000 2.529 372 E HA 0.164 4.545 4.350 0.051 0.000 0.259 372 E C 1.294 177.935 176.600 0.068 0.000 0.966 372 E CA 1.126 57.568 56.400 0.070 0.000 0.937 372 E CB -0.277 29.446 29.700 0.038 0.000 0.923 372 E HN 0.818 nan 8.360 nan 0.000 0.468 373 G N 2.421 111.217 108.800 -0.006 0.000 2.238 373 G HA2 -0.247 3.743 3.960 0.051 0.000 0.217 373 G HA3 -0.247 3.743 3.960 0.051 0.000 0.217 373 G C -0.409 174.299 174.900 -0.321 0.000 0.996 373 G CA -0.241 44.747 45.100 -0.187 0.000 0.632 373 G HN 0.475 nan 8.290 nan 0.000 0.503 374 Y N 0.000 120.360 120.300 0.100 0.000 2.660 374 Y HA 0.000 4.581 4.550 0.051 0.000 0.201 374 Y CA 0.000 58.203 58.100 0.171 0.000 1.940 374 Y CB 0.000 38.631 38.460 0.285 0.000 1.050 374 Y HN 0.000 nan 8.280 nan 0.000 0.758