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 2gzw_1_B DATA FIRST_RESID 7 DATA SEQUENCE TDPTLEWFLS HCHIHKYPSK STLIHQGEKA ETLYYIVKGS VAVLIKDEEG DATA SEQUENCE KEMILSYLNQ GDFIGELGLF EEGQERSAWV RAKTACEVAE ISYKKFRQLI DATA SEQUENCE QVNPDILMRL SAQMARRLQV TSEKVGNLAF LDVTGRIAQT LLNLAKQPDA DATA SEQUENCE MTHPDGMQIK ITRQEIGQIV GCSRETVGRI LKMLEDQNLI SAHGKTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.735 174.700 0.059 0.000 1.109 7 T CA 0.000 62.133 62.100 0.056 0.000 1.349 7 T CB 0.000 68.906 68.868 0.064 0.000 0.612 8 D N 0.046 120.491 120.400 0.075 0.000 2.780 8 D HA 0.611 5.250 4.640 -0.001 0.000 0.242 8 D C -2.412 173.948 176.300 0.100 0.000 1.135 8 D CA -2.049 51.999 54.000 0.079 0.000 0.859 8 D CB 1.547 42.398 40.800 0.084 0.000 1.530 8 D HN 0.272 nan 8.370 nan 0.000 0.493 9 P HA -0.164 nan 4.420 nan 0.000 0.216 9 P C 1.189 178.602 177.300 0.188 0.000 1.153 9 P CA 1.639 64.803 63.100 0.107 0.000 0.858 9 P CB 0.161 31.891 31.700 0.051 0.000 0.789 10 T N -0.195 114.466 114.554 0.178 0.000 2.684 10 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 10 T C 1.740 176.697 174.700 0.428 0.000 1.036 10 T CA 1.195 63.472 62.100 0.296 0.000 1.148 10 T CB -0.915 68.074 68.868 0.202 0.000 0.863 10 T HN 0.065 nan 8.240 nan 0.000 0.436 11 L N 0.520 121.908 121.223 0.276 0.000 2.056 11 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 11 L C 2.762 179.774 176.870 0.236 0.000 1.078 11 L CA 1.415 56.403 54.840 0.246 0.000 0.749 11 L CB -0.661 41.478 42.059 0.134 0.000 0.901 11 L HN 0.338 nan 8.230 nan 0.000 0.433 12 E N -0.405 119.910 120.200 0.192 0.000 2.058 12 E HA -0.293 4.056 4.350 -0.001 0.000 0.194 12 E C 1.889 178.583 176.600 0.157 0.000 0.997 12 E CA 1.827 58.305 56.400 0.130 0.000 0.801 12 E CB -0.305 29.464 29.700 0.115 0.000 0.746 12 E HN 0.522 nan 8.360 nan 0.000 0.450 13 W N 1.368 122.712 121.300 0.073 0.000 2.335 13 W HA -0.289 4.369 4.660 -0.003 0.000 0.311 13 W C 2.042 178.675 176.519 0.191 0.000 1.213 13 W CA 1.784 59.185 57.345 0.093 0.000 1.274 13 W CB -0.649 28.888 29.460 0.129 0.000 1.148 13 W HN 0.095 nan 8.180 nan 0.000 0.498 14 F N 0.978 120.887 119.950 -0.069 0.000 2.069 14 F HA -0.202 4.326 4.527 0.002 0.000 0.298 14 F C 2.064 177.759 175.800 -0.175 0.000 1.113 14 F CA 2.362 60.193 58.000 -0.282 0.000 1.214 14 F CB -0.991 37.992 39.000 -0.029 0.000 0.978 14 F HN -0.098 nan 8.300 nan 0.000 0.474 15 L N 0.452 121.395 121.223 -0.467 0.000 2.191 15 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 15 L C 2.687 179.316 176.870 -0.402 0.000 1.103 15 L CA 1.333 55.841 54.840 -0.553 0.000 0.769 15 L CB -0.977 40.934 42.059 -0.246 0.000 0.908 15 L HN 0.411 nan 8.230 nan 0.000 0.438 16 S N -1.782 113.716 115.700 -0.337 0.000 2.469 16 S HA -0.183 4.286 4.470 -0.001 0.000 0.238 16 S C 1.612 175.917 174.600 -0.492 0.000 0.998 16 S CA 0.761 58.743 58.200 -0.364 0.000 0.957 16 S CB -0.451 62.549 63.200 -0.335 0.000 0.764 16 S HN 0.492 nan 8.310 nan 0.000 0.514 17 H N -0.467 118.363 119.070 -0.400 0.000 2.551 17 H HA 0.390 4.945 4.556 -0.002 0.000 0.271 17 H C 0.112 175.243 175.328 -0.327 0.000 0.984 17 H CA -0.236 55.602 56.048 -0.351 0.000 1.164 17 H CB -0.026 29.510 29.762 -0.377 0.000 1.437 17 H HN 0.424 nan 8.280 nan 0.000 0.550 18 C N 0.801 119.917 119.300 -0.306 0.000 2.399 18 C HA 0.359 4.818 4.460 -0.001 0.000 0.348 18 C C 0.197 175.057 174.990 -0.217 0.000 1.183 18 C CA -0.751 58.148 59.018 -0.198 0.000 2.023 18 C CB 0.987 28.525 27.740 -0.338 0.000 2.361 18 C HN 0.439 nan 8.230 nan 0.000 0.521 19 H N 0.884 119.841 119.070 -0.189 0.000 2.556 19 H HA 0.557 5.112 4.556 -0.002 0.000 0.310 19 H C -0.162 174.911 175.328 -0.424 0.000 1.057 19 H CA -0.309 55.585 56.048 -0.257 0.000 1.264 19 H CB 0.238 29.893 29.762 -0.179 0.000 1.404 19 H HN 0.421 nan 8.280 nan 0.000 0.462 20 I N 4.191 124.578 120.570 -0.305 0.000 2.440 20 I HA 0.217 4.386 4.170 -0.001 0.000 0.294 20 I C 0.086 175.948 176.117 -0.425 0.000 0.995 20 I CA -0.334 60.815 61.300 -0.252 0.000 1.306 20 I CB 0.666 38.610 38.000 -0.093 0.000 1.407 20 I HN 0.566 nan 8.210 nan 0.000 0.501 21 H N 4.306 123.427 119.070 0.085 0.000 2.928 21 H HA 0.520 5.075 4.556 -0.002 0.000 0.371 21 H C -1.037 174.220 175.328 -0.118 0.000 1.186 21 H CA -0.947 55.066 56.048 -0.058 0.000 1.134 21 H CB 1.905 31.585 29.762 -0.138 0.000 1.824 21 H HN 0.403 nan 8.280 nan 0.000 0.554 22 K N 1.052 121.367 120.400 -0.141 0.000 2.156 22 K HA 0.520 4.839 4.320 -0.001 0.000 0.250 22 K C -1.213 175.142 176.600 -0.408 0.000 0.955 22 K CA -0.616 55.595 56.287 -0.127 0.000 0.855 22 K CB 1.569 34.035 32.500 -0.056 0.000 1.101 22 K HN 0.382 nan 8.250 nan 0.000 0.434 23 Y N 1.140 121.461 120.300 0.035 0.000 2.433 23 Y HA 0.236 4.787 4.550 0.003 0.000 0.337 23 Y C -2.204 173.698 175.900 0.004 0.000 1.026 23 Y CA -2.186 55.922 58.100 0.014 0.000 1.037 23 Y CB 1.640 40.100 38.460 0.001 0.000 1.245 23 Y HN 0.489 nan 8.280 nan 0.000 0.443 24 P HA -0.040 nan 4.420 nan 0.000 0.271 24 P C 0.824 178.168 177.300 0.074 0.000 1.233 24 P CA 0.210 63.357 63.100 0.078 0.000 0.789 24 P CB 1.459 33.192 31.700 0.055 0.000 0.951 25 S N 0.718 116.444 115.700 0.043 0.000 2.387 25 S HA -0.151 4.318 4.470 -0.001 0.000 0.230 25 S C 1.244 175.856 174.600 0.019 0.000 1.035 25 S CA 1.351 59.567 58.200 0.027 0.000 1.014 25 S CB -0.524 62.684 63.200 0.014 0.000 0.836 25 S HN 0.353 nan 8.310 nan 0.000 0.466 26 K N 2.048 122.460 120.400 0.020 0.000 2.498 26 K HA 0.229 4.549 4.320 -0.001 0.000 0.207 26 K C 0.195 176.800 176.600 0.009 0.000 1.033 26 K CA -0.006 56.287 56.287 0.009 0.000 1.138 26 K CB 0.540 33.043 32.500 0.006 0.000 0.860 26 K HN 0.544 nan 8.250 nan 0.000 0.490 27 S N -0.070 115.643 115.700 0.021 0.000 2.601 27 S HA 0.294 4.763 4.470 -0.001 0.000 0.271 27 S C 0.258 174.829 174.600 -0.048 0.000 1.305 27 S CA -0.361 57.852 58.200 0.022 0.000 1.022 27 S CB 1.332 64.590 63.200 0.098 0.000 0.940 27 S HN 0.023 nan 8.310 nan 0.000 0.525 28 T N 3.521 118.036 114.554 -0.066 0.000 2.738 28 T HA 0.315 4.664 4.350 -0.001 0.000 0.298 28 T C 0.867 175.410 174.700 -0.262 0.000 0.962 28 T CA -0.479 61.510 62.100 -0.185 0.000 0.972 28 T CB 0.455 69.155 68.868 -0.281 0.000 0.928 28 T HN 0.450 nan 8.240 nan 0.000 0.474 29 L N 3.887 124.903 121.223 -0.345 0.000 2.095 29 L HA 0.315 4.654 4.340 -0.001 0.000 0.204 29 L C 0.686 177.320 176.870 -0.394 0.000 1.080 29 L CA 1.375 55.919 54.840 -0.493 0.000 0.759 29 L CB -0.250 41.408 42.059 -0.669 0.000 0.914 29 L HN 0.598 nan 8.230 nan 0.000 0.439 30 I N -1.466 118.908 120.570 -0.326 0.000 2.582 30 I HA 0.256 4.425 4.170 -0.001 0.000 0.292 30 I C -0.688 175.273 176.117 -0.259 0.000 1.066 30 I CA -0.638 60.532 61.300 -0.216 0.000 1.053 30 I CB 1.848 39.758 38.000 -0.150 0.000 1.241 30 I HN -0.003 nan 8.210 nan 0.000 0.421 31 H N 5.179 124.192 119.070 -0.095 0.000 2.476 31 H HA 0.244 4.800 4.556 -0.001 0.000 0.328 31 H C -0.538 174.477 175.328 -0.521 0.000 1.073 31 H CA -0.511 55.412 56.048 -0.207 0.000 1.229 31 H CB 2.070 31.816 29.762 -0.026 0.000 1.432 31 H HN 0.570 nan 8.280 nan 0.000 0.477 32 Q N 0.964 120.081 119.800 -1.138 0.000 2.315 32 Q HA 0.116 4.455 4.340 -0.001 0.000 0.289 32 Q C 0.767 176.457 176.000 -0.518 0.000 1.044 32 Q CA 1.163 56.383 55.803 -0.971 0.000 0.920 32 Q CB 0.373 28.085 28.738 -1.711 0.000 1.214 32 Q HN 1.057 nan 8.270 nan 0.000 0.392 33 G N 2.907 111.528 108.800 -0.297 0.000 2.241 33 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.244 33 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.244 33 G C 0.070 174.913 174.900 -0.094 0.000 0.998 33 G CA 0.252 45.255 45.100 -0.161 0.000 0.621 33 G HN 0.656 nan 8.290 nan 0.000 0.519 34 E N 0.819 120.968 120.200 -0.085 0.000 2.408 34 E HA 0.333 4.682 4.350 -0.001 0.000 0.259 34 E C 0.555 177.137 176.600 -0.031 0.000 1.110 34 E CA -0.228 56.149 56.400 -0.039 0.000 0.929 34 E CB 0.466 30.164 29.700 -0.004 0.000 0.971 34 E HN 0.311 nan 8.360 nan 0.000 0.438 35 K N 0.695 121.081 120.400 -0.023 0.000 2.270 35 K HA 0.261 4.580 4.320 -0.001 0.000 0.276 35 K C -1.200 175.383 176.600 -0.028 0.000 1.023 35 K CA -0.251 56.025 56.287 -0.019 0.000 0.955 35 K CB 0.815 33.302 32.500 -0.021 0.000 0.975 35 K HN 0.446 nan 8.250 nan 0.000 0.471 36 A N 4.044 126.858 122.820 -0.011 0.000 2.258 36 A HA 0.295 4.614 4.320 -0.001 0.000 0.316 36 A C -0.453 177.009 177.584 -0.203 0.000 1.279 36 A CA -0.455 51.553 52.037 -0.048 0.000 0.876 36 A CB 0.617 19.684 19.000 0.112 0.000 1.170 36 A HN 0.841 nan 8.150 nan 0.000 0.520 37 E N 1.187 121.051 120.200 -0.560 0.000 2.801 37 E HA 0.139 4.488 4.350 -0.001 0.000 0.212 37 E C -0.779 175.141 176.600 -1.134 0.000 0.963 37 E CA 0.323 56.246 56.400 -0.795 0.000 1.247 37 E CB 1.104 30.623 29.700 -0.302 0.000 1.076 37 E HN 0.564 nan 8.360 nan 0.000 0.504 38 T N 1.182 115.022 114.554 -1.189 0.000 2.881 38 T HA 0.489 4.838 4.350 -0.001 0.000 0.290 38 T C -0.865 173.418 174.700 -0.696 0.000 1.000 38 T CA -0.531 61.064 62.100 -0.842 0.000 0.978 38 T CB 1.901 70.391 68.868 -0.630 0.000 0.997 38 T HN -0.039 nan 8.240 nan 0.000 0.443 39 L N 3.512 124.476 121.223 -0.432 0.000 2.322 39 L HA 0.720 5.059 4.340 -0.001 0.000 0.279 39 L C -1.698 174.988 176.870 -0.307 0.000 1.036 39 L CA -0.436 54.295 54.840 -0.183 0.000 0.807 39 L CB 0.596 42.536 42.059 -0.197 0.000 1.226 39 L HN 0.610 nan 8.230 nan 0.000 0.433 40 Y N 3.851 124.251 120.300 0.167 0.000 2.524 40 Y HA 0.543 5.090 4.550 -0.006 0.000 0.344 40 Y C -1.235 174.894 175.900 0.382 0.000 1.012 40 Y CA -0.392 57.842 58.100 0.222 0.000 1.068 40 Y CB 1.819 40.347 38.460 0.113 0.000 1.249 40 Y HN 0.544 nan 8.280 nan 0.000 0.468 41 Y N 2.367 122.894 120.300 0.379 0.000 2.354 41 Y HA 0.545 5.093 4.550 -0.003 0.000 0.330 41 Y C -1.219 174.762 175.900 0.135 0.000 1.011 41 Y CA -1.246 56.993 58.100 0.231 0.000 1.099 41 Y CB 0.944 39.610 38.460 0.343 0.000 1.179 41 Y HN 0.554 nan 8.280 nan 0.000 0.442 42 I N 7.678 127.984 120.570 -0.440 0.000 2.406 42 I HA 0.040 4.209 4.170 -0.001 0.000 0.293 42 I C 0.549 176.451 176.117 -0.359 0.000 1.101 42 I CA 0.043 61.168 61.300 -0.291 0.000 1.334 42 I CB 0.753 38.609 38.000 -0.240 0.000 1.421 42 I HN 0.638 nan 8.210 nan 0.000 0.513 43 V N 5.205 125.102 119.914 -0.029 0.000 2.535 43 V HA -0.016 4.104 4.120 -0.001 0.000 0.246 43 V C 0.721 176.832 176.094 0.027 0.000 1.045 43 V CA 1.314 63.666 62.300 0.086 0.000 1.058 43 V CB -0.408 31.514 31.823 0.165 0.000 0.689 43 V HN 0.666 nan 8.190 nan 0.000 0.461 44 K N -1.391 119.019 120.400 0.017 0.000 2.523 44 K HA 0.582 4.901 4.320 -0.001 0.000 0.257 44 K C -0.223 176.379 176.600 0.003 0.000 0.932 44 K CA 0.434 56.728 56.287 0.011 0.000 0.812 44 K CB 1.780 34.299 32.500 0.031 0.000 1.326 44 K HN 0.367 nan 8.250 nan 0.000 0.433 45 G N 0.974 109.768 108.800 -0.011 0.000 2.660 45 G HA2 0.045 4.004 3.960 -0.001 0.000 0.215 45 G HA3 0.045 4.004 3.960 -0.001 0.000 0.215 45 G C -1.127 173.753 174.900 -0.034 0.000 1.345 45 G CA -0.289 44.802 45.100 -0.015 0.000 0.877 45 G HN 1.459 nan 8.290 nan 0.000 0.549 46 S N -1.857 113.824 115.700 -0.031 0.000 2.579 46 S HA 0.957 5.426 4.470 -0.001 0.000 0.272 46 S C -0.299 174.293 174.600 -0.013 0.000 1.141 46 S CA 0.457 58.637 58.200 -0.032 0.000 0.843 46 S CB 1.844 65.013 63.200 -0.052 0.000 1.122 46 S HN 2.470 nan 8.310 nan 0.000 0.468 47 V N -2.219 117.706 119.914 0.017 0.000 3.156 47 V HA 1.056 5.175 4.120 -0.001 0.000 0.310 47 V C -0.468 175.708 176.094 0.137 0.000 1.234 47 V CA -0.861 61.461 62.300 0.035 0.000 1.065 47 V CB 1.118 32.925 31.823 -0.027 0.000 1.088 47 V HN 1.783 nan 8.190 nan 0.000 0.451 48 A N 0.675 123.558 122.820 0.105 0.000 2.355 48 A HA 0.855 5.174 4.320 -0.001 0.000 0.317 48 A C -0.803 176.787 177.584 0.010 0.000 1.094 48 A CA -0.685 51.409 52.037 0.096 0.000 0.764 48 A CB 1.689 20.756 19.000 0.110 0.000 1.230 48 A HN 1.343 nan 8.150 nan 0.000 0.448 49 V N 3.226 123.122 119.914 -0.031 0.000 2.407 49 V HA 0.543 4.662 4.120 -0.001 0.000 0.278 49 V C -0.523 175.568 176.094 -0.005 0.000 1.037 49 V CA -0.073 62.224 62.300 -0.005 0.000 0.900 49 V CB 0.662 32.479 31.823 -0.009 0.000 0.983 49 V HN 0.743 nan 8.190 nan 0.000 0.459 50 L N 6.046 127.313 121.223 0.073 0.000 2.359 50 L HA 0.765 5.104 4.340 -0.001 0.000 0.256 50 L C -0.418 176.594 176.870 0.237 0.000 1.026 50 L CA -0.473 54.419 54.840 0.087 0.000 0.828 50 L CB 2.060 44.136 42.059 0.028 0.000 1.406 50 L HN 0.673 nan 8.230 nan 0.000 0.413 51 I N -2.209 118.469 120.570 0.180 0.000 3.095 51 I HA 0.763 4.932 4.170 -0.001 0.000 0.310 51 I C -1.381 174.815 176.117 0.132 0.000 1.196 51 I CA -0.871 60.601 61.300 0.287 0.000 0.985 51 I CB 2.571 40.672 38.000 0.169 0.000 1.250 51 I HN 0.473 nan 8.210 nan 0.000 0.446 52 K N 1.408 121.910 120.400 0.170 0.000 2.443 52 K HA 0.462 4.781 4.320 -0.001 0.000 0.251 52 K C -1.620 175.015 176.600 0.058 0.000 0.972 52 K CA -0.863 55.431 56.287 0.012 0.000 0.833 52 K CB 1.937 34.342 32.500 -0.158 0.000 1.317 52 K HN 0.769 nan 8.250 nan 0.000 0.441 53 D N -0.169 120.239 120.400 0.014 0.000 2.440 53 D HA 0.076 4.715 4.640 -0.001 0.000 0.258 53 D C 0.059 176.370 176.300 0.019 0.000 1.092 53 D CA -0.556 53.458 54.000 0.022 0.000 1.016 53 D CB 0.894 41.697 40.800 0.006 0.000 1.141 53 D HN 0.536 nan 8.370 nan 0.000 0.552 54 E N -0.792 119.421 120.200 0.022 0.000 2.510 54 E HA -0.105 4.245 4.350 -0.001 0.000 0.202 54 E C 0.392 176.995 176.600 0.006 0.000 1.072 54 E CA 0.673 57.085 56.400 0.020 0.000 0.883 54 E CB 0.051 29.763 29.700 0.020 0.000 0.818 54 E HN 0.493 nan 8.360 nan 0.000 0.548 55 E N -1.116 119.082 120.200 -0.004 0.000 2.526 55 E HA 0.139 4.488 4.350 -0.001 0.000 0.208 55 E C 0.990 177.575 176.600 -0.026 0.000 0.997 55 E CA 0.218 56.611 56.400 -0.012 0.000 0.961 55 E CB 1.138 30.831 29.700 -0.012 0.000 1.030 55 E HN 0.291 nan 8.360 nan 0.000 0.483 56 G N 2.088 110.866 108.800 -0.036 0.000 2.217 56 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.246 56 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.246 56 G C 0.222 175.075 174.900 -0.080 0.000 0.990 56 G CA -0.093 44.968 45.100 -0.066 0.000 0.627 56 G HN 0.142 nan 8.290 nan 0.000 0.522 57 K N 1.468 121.834 120.400 -0.056 0.000 2.401 57 K HA 0.359 4.678 4.320 -0.001 0.000 0.278 57 K C 0.204 176.764 176.600 -0.067 0.000 1.018 57 K CA 0.362 56.616 56.287 -0.054 0.000 0.981 57 K CB 0.623 33.102 32.500 -0.035 0.000 0.933 57 K HN 0.513 nan 8.250 nan 0.000 0.477 58 E N 2.519 122.673 120.200 -0.077 0.000 2.202 58 E HA 0.352 4.701 4.350 -0.001 0.000 0.272 58 E C -0.721 175.845 176.600 -0.057 0.000 0.951 58 E CA -0.743 55.606 56.400 -0.085 0.000 0.813 58 E CB 2.123 31.749 29.700 -0.124 0.000 1.151 58 E HN 0.396 nan 8.360 nan 0.000 0.398 59 M N 2.810 122.384 119.600 -0.044 0.000 2.464 59 M HA 0.429 4.908 4.480 -0.001 0.000 0.308 59 M C -1.650 174.616 176.300 -0.057 0.000 1.127 59 M CA -0.565 54.709 55.300 -0.043 0.000 0.913 59 M CB 1.373 33.956 32.600 -0.028 0.000 1.689 59 M HN 0.500 nan 8.290 nan 0.000 0.445 60 I N 6.042 126.555 120.570 -0.096 0.000 2.301 60 I HA 0.104 4.273 4.170 -0.001 0.000 0.292 60 I C 0.544 176.567 176.117 -0.157 0.000 1.046 60 I CA -0.194 61.008 61.300 -0.163 0.000 1.282 60 I CB 1.053 38.881 38.000 -0.286 0.000 1.409 60 I HN 0.875 nan 8.210 nan 0.000 0.484 61 L N 4.259 125.414 121.223 -0.115 0.000 2.179 61 L HA 0.039 4.378 4.340 -0.001 0.000 0.208 61 L C 0.920 177.723 176.870 -0.113 0.000 1.096 61 L CA 0.826 55.617 54.840 -0.083 0.000 0.779 61 L CB -0.074 41.964 42.059 -0.036 0.000 0.922 61 L HN 0.683 nan 8.230 nan 0.000 0.443 62 S N -2.674 112.920 115.700 -0.177 0.000 2.622 62 S HA 0.377 4.846 4.470 -0.001 0.000 0.275 62 S C -1.861 172.609 174.600 -0.217 0.000 1.112 62 S CA -0.725 57.371 58.200 -0.173 0.000 0.837 62 S CB 0.632 63.803 63.200 -0.049 0.000 1.082 62 S HN -0.045 nan 8.310 nan 0.000 0.456 63 Y N 1.586 121.886 120.300 -0.000 0.000 2.387 63 Y HA 0.738 5.291 4.550 0.005 0.000 0.336 63 Y C 0.092 175.985 175.900 -0.012 0.000 1.067 63 Y CA -0.791 57.304 58.100 -0.009 0.000 1.114 63 Y CB 1.480 39.934 38.460 -0.009 0.000 1.208 63 Y HN 0.601 nan 8.280 nan 0.000 0.458 64 L N 3.633 124.949 121.223 0.155 0.000 2.370 64 L HA 0.592 4.931 4.340 -0.001 0.000 0.266 64 L C -0.633 176.248 176.870 0.018 0.000 1.002 64 L CA -0.818 54.058 54.840 0.060 0.000 0.818 64 L CB 2.158 44.234 42.059 0.030 0.000 1.325 64 L HN 0.686 nan 8.230 nan 0.000 0.418 65 N N 0.171 118.856 118.700 -0.026 0.000 3.229 65 N HA 0.287 5.026 4.740 -0.001 0.000 0.315 65 N C -1.196 174.241 175.510 -0.120 0.000 1.520 65 N CA -0.887 52.128 53.050 -0.059 0.000 0.769 65 N CB 0.891 39.354 38.487 -0.041 0.000 1.766 65 N HN 0.530 nan 8.380 nan 0.000 0.618 66 Q N -0.063 119.669 119.800 -0.113 0.000 2.304 66 Q HA 0.151 4.490 4.340 -0.001 0.000 0.315 66 Q C 0.807 176.682 176.000 -0.209 0.000 1.075 66 Q CA 1.534 57.243 55.803 -0.156 0.000 0.988 66 Q CB 0.011 28.703 28.738 -0.076 0.000 1.146 66 Q HN 0.955 nan 8.270 nan 0.000 0.383 67 G N 2.700 111.248 108.800 -0.420 0.000 2.195 67 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.246 67 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.246 67 G C -0.321 174.267 174.900 -0.521 0.000 0.984 67 G CA -0.056 44.808 45.100 -0.394 0.000 0.633 67 G HN 0.637 nan 8.290 nan 0.000 0.525 68 D N 0.452 120.562 120.400 -0.483 0.000 2.225 68 D HA 0.554 5.193 4.640 -0.001 0.000 0.248 68 D C 0.326 176.443 176.300 -0.304 0.000 1.096 68 D CA -0.183 53.646 54.000 -0.286 0.000 0.863 68 D CB 0.670 41.402 40.800 -0.114 0.000 1.156 68 D HN 0.029 nan 8.370 nan 0.000 0.450 69 F N 1.872 121.839 119.950 0.027 0.000 2.410 69 F HA 0.360 4.882 4.527 -0.008 0.000 0.334 69 F C 0.988 176.831 175.800 0.072 0.000 1.134 69 F CA -0.477 57.586 58.000 0.106 0.000 1.227 69 F CB 0.576 39.635 39.000 0.098 0.000 1.194 69 F HN 0.157 nan 8.300 nan 0.000 0.571 70 I N -1.597 119.172 120.570 0.332 0.000 2.894 70 I HA 0.718 4.887 4.170 -0.001 0.000 0.302 70 I C 0.316 176.603 176.117 0.282 0.000 1.188 70 I CA -1.263 60.172 61.300 0.226 0.000 1.014 70 I CB 1.982 40.054 38.000 0.121 0.000 1.242 70 I HN 0.687 nan 8.210 nan 0.000 0.430 71 G N 3.178 112.105 108.800 0.212 0.000 2.221 71 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.265 71 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.265 71 G C 0.566 175.594 174.900 0.214 0.000 1.041 71 G CA 0.620 45.861 45.100 0.235 0.000 0.807 71 G HN 1.042 nan 8.290 nan 0.000 0.502 72 E N -0.221 120.062 120.200 0.139 0.000 2.447 72 E HA 0.090 4.439 4.350 -0.001 0.000 0.195 72 E C 2.358 178.978 176.600 0.033 0.000 1.028 72 E CA 0.269 56.688 56.400 0.031 0.000 0.876 72 E CB -0.357 29.350 29.700 0.012 0.000 0.885 72 E HN 0.557 nan 8.360 nan 0.000 0.500 73 L N 0.758 122.048 121.223 0.110 0.000 2.265 73 L HA 0.014 4.353 4.340 -0.001 0.000 0.215 73 L C 2.286 179.218 176.870 0.104 0.000 1.117 73 L CA 1.307 56.229 54.840 0.137 0.000 0.782 73 L CB -0.408 41.712 42.059 0.101 0.000 0.914 73 L HN 0.243 nan 8.230 nan 0.000 0.441 74 G N -0.533 108.311 108.800 0.073 0.000 2.985 74 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.209 74 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.209 74 G C 1.449 176.194 174.900 -0.260 0.000 1.165 74 G CA -0.189 44.955 45.100 0.073 0.000 0.776 74 G HN 0.183 nan 8.290 nan 0.000 0.541 75 L N -0.165 120.556 121.223 -0.836 0.000 2.083 75 L HA 0.151 4.490 4.340 -0.001 0.000 0.209 75 L C 1.939 178.208 176.870 -1.002 0.000 1.083 75 L CA 1.607 55.511 54.840 -1.559 0.000 0.752 75 L CB -0.531 40.559 42.059 -1.615 0.000 0.899 75 L HN 0.196 nan 8.230 nan 0.000 0.433 76 F N 0.785 120.585 119.950 -0.250 0.000 2.811 76 F HA 0.162 4.689 4.527 0.000 0.000 0.301 76 F C 0.582 176.331 175.800 -0.086 0.000 1.151 76 F CA 0.022 57.941 58.000 -0.136 0.000 1.412 76 F CB -0.394 38.548 39.000 -0.096 0.000 1.113 76 F HN 0.280 nan 8.300 nan 0.000 0.579 77 E N -1.218 118.988 120.200 0.010 0.000 2.381 77 E HA 0.198 4.547 4.350 -0.001 0.000 0.286 77 E C -1.076 175.540 176.600 0.025 0.000 0.960 77 E CA -0.934 55.483 56.400 0.029 0.000 0.793 77 E CB 1.219 30.951 29.700 0.054 0.000 1.225 77 E HN -0.164 nan 8.360 nan 0.000 0.420 78 E N 0.689 120.908 120.200 0.031 0.000 2.422 78 E HA 0.182 4.531 4.350 -0.001 0.000 0.260 78 E C 1.011 177.636 176.600 0.042 0.000 1.108 78 E CA 1.339 57.766 56.400 0.044 0.000 0.943 78 E CB 0.612 30.333 29.700 0.034 0.000 0.961 78 E HN 0.937 nan 8.360 nan 0.000 0.443 79 G N 1.716 110.543 108.800 0.044 0.000 2.198 79 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.260 79 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.260 79 G C 0.162 175.082 174.900 0.033 0.000 1.025 79 G CA 0.553 45.672 45.100 0.032 0.000 0.769 79 G HN 0.396 nan 8.290 nan 0.000 0.507 80 Q N -0.176 119.655 119.800 0.051 0.000 2.215 80 Q HA 0.540 4.879 4.340 -0.001 0.000 0.256 80 Q C 0.340 176.364 176.000 0.040 0.000 0.972 80 Q CA -0.537 55.294 55.803 0.046 0.000 0.889 80 Q CB 1.225 29.999 28.738 0.061 0.000 1.281 80 Q HN 0.744 nan 8.270 nan 0.000 0.456 81 E N 1.032 121.241 120.200 0.016 0.000 2.263 81 E HA 0.470 4.819 4.350 -0.001 0.000 0.264 81 E C -0.713 175.875 176.600 -0.020 0.000 0.923 81 E CA -1.140 55.255 56.400 -0.009 0.000 0.802 81 E CB 1.209 30.889 29.700 -0.034 0.000 1.228 81 E HN 0.216 nan 8.360 nan 0.000 0.417 82 R N 1.083 121.556 120.500 -0.045 0.000 2.538 82 R HA 0.003 4.342 4.340 -0.001 0.000 0.282 82 R C 0.822 177.049 176.300 -0.122 0.000 1.009 82 R CA 0.361 56.420 56.100 -0.068 0.000 1.063 82 R CB 0.214 30.450 30.300 -0.105 0.000 0.945 82 R HN 0.840 nan 8.270 nan 0.000 0.414 83 S N 0.214 115.863 115.700 -0.085 0.000 2.575 83 S HA 0.342 4.812 4.470 -0.001 0.000 0.215 83 S C 0.570 175.097 174.600 -0.122 0.000 0.966 83 S CA 0.177 58.325 58.200 -0.088 0.000 0.911 83 S CB 0.364 63.546 63.200 -0.029 0.000 0.780 83 S HN 0.759 nan 8.310 nan 0.000 0.514 84 A N -0.089 122.627 122.820 -0.173 0.000 2.566 84 A HA 0.528 4.847 4.320 -0.001 0.000 0.290 84 A C -1.685 175.791 177.584 -0.180 0.000 1.071 84 A CA -0.952 51.001 52.037 -0.140 0.000 0.658 84 A CB 0.064 19.076 19.000 0.018 0.000 1.285 84 A HN 0.375 nan 8.150 nan 0.000 0.427 85 W N 0.960 122.235 121.300 -0.041 0.000 2.365 85 W HA 0.541 5.198 4.660 -0.006 0.000 0.316 85 W C -0.879 175.577 176.519 -0.105 0.000 1.164 85 W CA -0.235 57.058 57.345 -0.086 0.000 1.204 85 W CB 1.774 31.185 29.460 -0.081 0.000 1.213 85 W HN 0.477 nan 8.180 nan 0.000 0.539 86 V N 4.329 124.271 119.914 0.048 0.000 2.444 86 V HA 0.445 4.564 4.120 -0.001 0.000 0.294 86 V C -0.073 175.972 176.094 -0.082 0.000 1.022 86 V CA -0.977 61.305 62.300 -0.030 0.000 0.850 86 V CB 1.724 33.491 31.823 -0.093 0.000 0.992 86 V HN 0.483 nan 8.190 nan 0.000 0.426 87 R N 3.082 123.550 120.500 -0.053 0.000 2.599 87 R HA 0.794 5.133 4.340 -0.001 0.000 0.295 87 R C -0.149 176.120 176.300 -0.052 0.000 0.963 87 R CA -0.493 55.566 56.100 -0.068 0.000 0.883 87 R CB 1.909 32.185 30.300 -0.040 0.000 1.171 87 R HN 0.838 nan 8.270 nan 0.000 0.450 88 A N 3.195 125.974 122.820 -0.068 0.000 2.477 88 A HA 0.101 4.420 4.320 -0.001 0.000 0.246 88 A C 0.583 178.164 177.584 -0.004 0.000 1.078 88 A CA -0.044 51.970 52.037 -0.039 0.000 0.770 88 A CB 0.598 19.582 19.000 -0.025 0.000 1.011 88 A HN 0.860 nan 8.150 nan 0.000 0.494 89 K N 0.540 120.943 120.400 0.006 0.000 2.334 89 K HA 0.049 4.368 4.320 -0.001 0.000 0.195 89 K C 0.395 176.989 176.600 -0.010 0.000 1.045 89 K CA 1.529 57.821 56.287 0.009 0.000 1.004 89 K CB 0.184 32.688 32.500 0.007 0.000 0.837 89 K HN 0.953 nan 8.250 nan 0.000 0.510 90 T N -3.370 111.179 114.554 -0.009 0.000 2.696 90 T HA 0.578 4.928 4.350 -0.001 0.000 0.291 90 T C -0.806 173.902 174.700 0.014 0.000 1.095 90 T CA -0.850 61.247 62.100 -0.006 0.000 1.026 90 T CB 1.304 70.160 68.868 -0.020 0.000 1.390 90 T HN 0.039 nan 8.240 nan 0.000 0.513 91 A N 0.068 122.900 122.820 0.019 0.000 2.524 91 A HA 0.515 4.834 4.320 -0.001 0.000 0.250 91 A C 0.404 178.020 177.584 0.053 0.000 1.078 91 A CA -0.433 51.628 52.037 0.041 0.000 0.761 91 A CB -1.133 17.885 19.000 0.029 0.000 1.012 91 A HN 0.935 nan 8.150 nan 0.000 0.500 92 C N 1.582 120.943 119.300 0.101 0.000 2.470 92 C HA 0.678 5.137 4.460 -0.001 0.000 0.341 92 C C 0.104 175.201 174.990 0.178 0.000 1.190 92 C CA -0.555 58.536 59.018 0.122 0.000 1.904 92 C CB 1.240 29.050 27.740 0.116 0.000 2.354 92 C HN 0.867 nan 8.230 nan 0.000 0.509 93 E N 1.260 121.551 120.200 0.153 0.000 2.279 93 E HA 0.485 4.834 4.350 -0.001 0.000 0.252 93 E C -1.578 175.134 176.600 0.187 0.000 0.894 93 E CA -0.194 56.301 56.400 0.159 0.000 0.785 93 E CB 1.755 31.509 29.700 0.091 0.000 1.237 93 E HN 0.401 nan 8.360 nan 0.000 0.418 94 V N 1.652 121.747 119.914 0.301 0.000 2.487 94 V HA 0.619 4.738 4.120 -0.001 0.000 0.298 94 V C 0.149 176.439 176.094 0.327 0.000 1.028 94 V CA -0.898 61.585 62.300 0.304 0.000 0.860 94 V CB 1.559 33.557 31.823 0.291 0.000 0.991 94 V HN 0.745 nan 8.190 nan 0.000 0.427 95 A N 4.277 127.277 122.820 0.299 0.000 2.302 95 A HA 0.829 5.148 4.320 -0.001 0.000 0.285 95 A C 0.004 177.754 177.584 0.278 0.000 1.105 95 A CA -0.363 51.799 52.037 0.208 0.000 0.816 95 A CB 0.641 19.729 19.000 0.146 0.000 1.067 95 A HN 1.046 nan 8.150 nan 0.000 0.489 96 E N 0.329 120.617 120.200 0.145 0.000 2.408 96 E HA 0.806 5.155 4.350 -0.001 0.000 0.275 96 E C -1.333 175.250 176.600 -0.028 0.000 0.935 96 E CA -0.758 55.655 56.400 0.022 0.000 0.775 96 E CB 1.870 31.597 29.700 0.044 0.000 1.277 96 E HN 0.715 nan 8.360 nan 0.000 0.455 97 I N 1.088 121.584 120.570 -0.124 0.000 2.800 97 I HA 0.209 4.378 4.170 -0.001 0.000 0.294 97 I C -1.199 174.859 176.117 -0.100 0.000 1.538 97 I CA -0.577 60.696 61.300 -0.044 0.000 1.010 97 I CB 2.307 40.342 38.000 0.058 0.000 1.381 97 I HN 0.885 nan 8.210 nan 0.000 0.462 98 S N 5.237 120.899 115.700 -0.063 0.000 2.572 98 S HA 0.170 4.639 4.470 -0.001 0.000 0.279 98 S C 0.815 175.463 174.600 0.080 0.000 1.341 98 S CA -0.162 57.992 58.200 -0.076 0.000 1.043 98 S CB 0.670 63.842 63.200 -0.047 0.000 0.887 98 S HN 0.583 nan 8.310 nan 0.000 0.516 99 Y N 2.143 122.412 120.300 -0.053 0.000 2.165 99 Y HA -0.084 4.465 4.550 -0.002 0.000 0.286 99 Y C 2.330 178.241 175.900 0.018 0.000 1.155 99 Y CA 1.166 59.251 58.100 -0.026 0.000 1.164 99 Y CB -0.971 37.443 38.460 -0.076 0.000 0.978 99 Y HN 0.757 nan 8.280 nan 0.000 0.513 100 K N 0.198 120.694 120.400 0.161 0.000 2.044 100 K HA -0.214 4.105 4.320 -0.001 0.000 0.210 100 K C 1.963 178.598 176.600 0.060 0.000 1.049 100 K CA 1.875 58.211 56.287 0.081 0.000 0.927 100 K CB -0.176 32.351 32.500 0.044 0.000 0.713 100 K HN 0.279 nan 8.250 nan 0.000 0.443 101 K N -0.588 119.854 120.400 0.070 0.000 2.296 101 K HA -0.060 4.259 4.320 -0.001 0.000 0.200 101 K C 1.814 178.443 176.600 0.050 0.000 1.048 101 K CA 0.544 56.851 56.287 0.034 0.000 0.966 101 K CB 0.006 32.524 32.500 0.030 0.000 0.754 101 K HN 0.065 nan 8.250 nan 0.000 0.466 102 F N 2.118 122.055 119.950 -0.022 0.000 2.234 102 F HA -0.009 4.517 4.527 -0.002 0.000 0.296 102 F C 1.892 177.659 175.800 -0.056 0.000 1.089 102 F CA 0.985 58.969 58.000 -0.028 0.000 1.343 102 F CB 0.138 39.137 39.000 -0.002 0.000 1.040 102 F HN -0.192 nan 8.300 nan 0.000 0.498 103 R N -0.107 120.365 120.500 -0.047 0.000 2.193 103 R HA -0.139 4.201 4.340 -0.001 0.000 0.229 103 R C 2.033 178.247 176.300 -0.142 0.000 1.110 103 R CA 1.379 57.401 56.100 -0.129 0.000 0.988 103 R CB -0.346 29.925 30.300 -0.049 0.000 0.871 103 R HN 0.484 nan 8.270 nan 0.000 0.458 104 Q N 0.259 119.989 119.800 -0.115 0.000 2.123 104 Q HA 0.014 4.353 4.340 -0.001 0.000 0.196 104 Q C 2.224 178.162 176.000 -0.105 0.000 0.958 104 Q CA 0.742 56.492 55.803 -0.089 0.000 0.841 104 Q CB 0.095 28.796 28.738 -0.063 0.000 0.915 104 Q HN 0.323 nan 8.270 nan 0.000 0.455 105 L N 0.649 121.760 121.223 -0.186 0.000 2.079 105 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 105 L C 2.330 179.177 176.870 -0.039 0.000 1.081 105 L CA 0.993 55.764 54.840 -0.116 0.000 0.752 105 L CB -0.453 41.393 42.059 -0.354 0.000 0.896 105 L HN 0.271 nan 8.230 nan 0.000 0.433 106 I N -0.369 120.019 120.570 -0.303 0.000 2.208 106 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 106 I C 2.531 178.594 176.117 -0.091 0.000 1.097 106 I CA 1.495 62.643 61.300 -0.254 0.000 1.363 106 I CB -0.175 37.622 38.000 -0.338 0.000 1.051 106 I HN 0.388 nan 8.210 nan 0.000 0.413 107 Q N -0.457 119.302 119.800 -0.070 0.000 2.311 107 Q HA -0.089 4.250 4.340 -0.001 0.000 0.203 107 Q C 2.285 178.277 176.000 -0.013 0.000 0.954 107 Q CA 0.882 56.664 55.803 -0.035 0.000 0.885 107 Q CB 0.166 28.885 28.738 -0.032 0.000 0.963 107 Q HN 0.373 nan 8.270 nan 0.000 0.471 108 V N 0.807 120.736 119.914 0.025 0.000 2.488 108 V HA -0.108 4.012 4.120 -0.001 0.000 0.246 108 V C 0.685 176.746 176.094 -0.055 0.000 1.046 108 V CA 1.121 63.438 62.300 0.028 0.000 1.053 108 V CB -0.124 31.791 31.823 0.153 0.000 0.679 108 V HN 0.384 nan 8.190 nan 0.000 0.458 109 N N -0.856 117.829 118.700 -0.025 0.000 2.747 109 N HA 0.187 4.926 4.740 -0.001 0.000 0.262 109 N C -2.605 172.897 175.510 -0.013 0.000 1.261 109 N CA -0.906 52.078 53.050 -0.111 0.000 0.809 109 N CB 2.041 40.285 38.487 -0.406 0.000 1.450 109 N HN -0.068 nan 8.380 nan 0.000 0.560 110 P HA -0.077 nan 4.420 nan 0.000 0.223 110 P C 0.314 177.620 177.300 0.010 0.000 1.144 110 P CA 0.766 63.856 63.100 -0.017 0.000 0.783 110 P CB 0.251 31.939 31.700 -0.019 0.000 0.771 111 D N -0.898 119.511 120.400 0.016 0.000 2.265 111 D HA -0.145 4.494 4.640 -0.001 0.000 0.208 111 D C 1.670 178.027 176.300 0.095 0.000 0.977 111 D CA 0.803 54.830 54.000 0.044 0.000 0.871 111 D CB -0.490 40.328 40.800 0.030 0.000 0.925 111 D HN 0.177 nan 8.370 nan 0.000 0.485 112 I N 0.400 121.046 120.570 0.127 0.000 2.439 112 I HA -0.138 4.031 4.170 -0.001 0.000 0.251 112 I C 1.833 178.006 176.117 0.094 0.000 1.139 112 I CA 0.625 62.017 61.300 0.152 0.000 1.438 112 I CB -0.114 38.005 38.000 0.198 0.000 1.085 112 I HN -0.097 nan 8.210 nan 0.000 0.427 113 L N -0.215 121.027 121.223 0.032 0.000 2.156 113 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 113 L C 2.199 179.115 176.870 0.077 0.000 1.095 113 L CA 1.680 56.549 54.840 0.049 0.000 0.770 113 L CB -0.585 41.483 42.059 0.015 0.000 0.914 113 L HN 0.155 nan 8.230 nan 0.000 0.439 114 M N -0.940 118.703 119.600 0.071 0.000 2.117 114 M HA -0.174 4.306 4.480 -0.001 0.000 0.262 114 M C 2.423 178.789 176.300 0.110 0.000 1.065 114 M CA 1.444 56.788 55.300 0.073 0.000 1.114 114 M CB -0.993 31.642 32.600 0.059 0.000 1.361 114 M HN 0.172 nan 8.290 nan 0.000 0.408 115 R N 0.144 120.738 120.500 0.157 0.000 2.096 115 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 115 R C 2.038 178.536 176.300 0.330 0.000 1.127 115 R CA 0.959 57.205 56.100 0.243 0.000 0.968 115 R CB -0.818 29.670 30.300 0.313 0.000 0.861 115 R HN 0.240 nan 8.270 nan 0.000 0.440 116 L N -0.103 121.258 121.223 0.231 0.000 2.044 116 L HA -0.028 4.311 4.340 -0.001 0.000 0.205 116 L C 1.692 178.644 176.870 0.135 0.000 1.075 116 L CA 1.873 56.771 54.840 0.096 0.000 0.747 116 L CB -0.803 41.048 42.059 -0.347 0.000 0.903 116 L HN 0.045 nan 8.230 nan 0.000 0.435 117 S N 0.139 115.901 115.700 0.103 0.000 2.399 117 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 117 S C 2.088 176.727 174.600 0.065 0.000 1.022 117 S CA 0.978 59.217 58.200 0.065 0.000 0.983 117 S CB -0.600 62.617 63.200 0.028 0.000 0.803 117 S HN 0.671 nan 8.310 nan 0.000 0.480 118 A N 1.477 124.352 122.820 0.092 0.000 1.933 118 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 118 A C 2.119 179.757 177.584 0.090 0.000 1.175 118 A CA 1.257 53.343 52.037 0.083 0.000 0.628 118 A CB -0.503 18.554 19.000 0.095 0.000 0.814 118 A HN 0.545 nan 8.150 nan 0.000 0.444 119 Q N -1.031 118.848 119.800 0.131 0.000 2.123 119 Q HA -0.043 4.296 4.340 -0.001 0.000 0.199 119 Q C 2.189 178.248 176.000 0.098 0.000 0.966 119 Q CA 1.362 57.243 55.803 0.130 0.000 0.845 119 Q CB -0.249 28.611 28.738 0.204 0.000 0.907 119 Q HN 0.691 nan 8.270 nan 0.000 0.439 120 M N 0.135 119.790 119.600 0.091 0.000 2.117 120 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 120 M C 2.395 178.714 176.300 0.030 0.000 1.065 120 M CA 1.387 56.721 55.300 0.057 0.000 1.114 120 M CB -0.393 32.227 32.600 0.035 0.000 1.361 120 M HN 0.245 nan 8.290 nan 0.000 0.408 121 A N 0.444 123.279 122.820 0.025 0.000 1.865 121 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 121 A C 2.178 179.776 177.584 0.023 0.000 1.191 121 A CA 1.990 54.035 52.037 0.014 0.000 0.623 121 A CB -0.831 18.178 19.000 0.015 0.000 0.826 121 A HN 0.444 nan 8.150 nan 0.000 0.444 122 R N -0.470 120.051 120.500 0.035 0.000 2.080 122 R HA -0.180 4.159 4.340 -0.001 0.000 0.236 122 R C 2.457 178.775 176.300 0.031 0.000 1.137 122 R CA 1.897 58.017 56.100 0.035 0.000 0.943 122 R CB -0.294 30.032 30.300 0.043 0.000 0.846 122 R HN 0.547 nan 8.270 nan 0.000 0.431 123 R N 0.101 120.623 120.500 0.036 0.000 2.117 123 R HA -0.184 4.155 4.340 -0.001 0.000 0.243 123 R C 2.315 178.626 176.300 0.019 0.000 1.143 123 R CA 1.493 57.611 56.100 0.031 0.000 0.968 123 R CB -0.469 29.855 30.300 0.040 0.000 0.863 123 R HN 0.215 nan 8.270 nan 0.000 0.444 124 L N 1.227 122.459 121.223 0.015 0.000 2.093 124 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 124 L C 1.992 178.866 176.870 0.007 0.000 1.085 124 L CA 1.675 56.518 54.840 0.006 0.000 0.755 124 L CB -0.230 41.828 42.059 -0.001 0.000 0.904 124 L HN 0.145 nan 8.230 nan 0.000 0.435 125 Q N -1.433 118.374 119.800 0.012 0.000 2.016 125 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 125 Q C 2.173 178.182 176.000 0.015 0.000 0.978 125 Q CA 1.839 57.651 55.803 0.014 0.000 0.833 125 Q CB -0.399 28.350 28.738 0.018 0.000 0.895 125 Q HN 0.404 nan 8.270 nan 0.000 0.427 126 V N 0.858 120.782 119.914 0.016 0.000 2.343 126 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 126 V C 2.173 178.271 176.094 0.006 0.000 1.051 126 V CA 2.211 64.519 62.300 0.015 0.000 1.036 126 V CB -0.810 31.024 31.823 0.018 0.000 0.654 126 V HN 0.452 nan 8.190 nan 0.000 0.451 127 T N -0.674 113.882 114.554 0.003 0.000 2.867 127 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 127 T C 2.113 176.808 174.700 -0.010 0.000 1.057 127 T CA 1.621 63.718 62.100 -0.006 0.000 1.136 127 T CB -0.199 68.666 68.868 -0.005 0.000 0.874 127 T HN 0.463 nan 8.240 nan 0.000 0.466 128 S N 0.890 116.588 115.700 -0.003 0.000 2.402 128 S HA -0.079 4.390 4.470 -0.001 0.000 0.229 128 S C 2.026 176.625 174.600 -0.001 0.000 1.021 128 S CA 0.825 59.023 58.200 -0.005 0.000 0.974 128 S CB -0.181 63.022 63.200 0.004 0.000 0.800 128 S HN 0.573 nan 8.310 nan 0.000 0.484 129 E N 1.030 121.235 120.200 0.009 0.000 2.150 129 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 129 E C 2.027 178.630 176.600 0.004 0.000 0.985 129 E CA 0.784 57.195 56.400 0.019 0.000 0.814 129 E CB 0.027 29.742 29.700 0.025 0.000 0.752 129 E HN 0.341 nan 8.360 nan 0.000 0.466 130 K N -0.049 120.345 120.400 -0.010 0.000 2.097 130 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 130 K C 1.953 178.525 176.600 -0.047 0.000 1.050 130 K CA 0.982 57.256 56.287 -0.023 0.000 0.938 130 K CB 0.147 32.632 32.500 -0.025 0.000 0.718 130 K HN 0.004 nan 8.250 nan 0.000 0.442 131 V N 0.532 120.411 119.914 -0.059 0.000 2.295 131 V HA -0.196 3.923 4.120 -0.001 0.000 0.246 131 V C 2.337 178.323 176.094 -0.180 0.000 1.049 131 V CA 2.172 64.410 62.300 -0.104 0.000 1.024 131 V CB -0.880 30.889 31.823 -0.091 0.000 0.648 131 V HN 0.592 nan 8.190 nan 0.000 0.447 132 G N 0.261 108.981 108.800 -0.134 0.000 2.446 132 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.217 132 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.217 132 G C 1.422 176.250 174.900 -0.119 0.000 1.168 132 G CA 1.033 46.033 45.100 -0.166 0.000 0.771 132 G HN 0.521 nan 8.290 nan 0.000 0.551 133 N N 0.516 119.203 118.700 -0.021 0.000 2.104 133 N HA -0.059 4.680 4.740 -0.001 0.000 0.190 133 N C 2.242 177.733 175.510 -0.030 0.000 1.024 133 N CA 0.782 53.838 53.050 0.011 0.000 0.853 133 N CB -0.424 38.070 38.487 0.012 0.000 1.008 133 N HN 0.309 nan 8.380 nan 0.000 0.424 134 L N 0.229 121.403 121.223 -0.081 0.000 2.156 134 L HA -0.027 4.312 4.340 -0.001 0.000 0.208 134 L C 2.217 179.007 176.870 -0.132 0.000 1.095 134 L CA 0.911 55.700 54.840 -0.086 0.000 0.770 134 L CB -0.238 41.771 42.059 -0.083 0.000 0.914 134 L HN 0.127 nan 8.230 nan 0.000 0.439 135 A N -1.021 121.630 122.820 -0.281 0.000 1.975 135 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 135 A C 1.641 179.052 177.584 -0.288 0.000 1.170 135 A CA 1.003 52.793 52.037 -0.411 0.000 0.656 135 A CB -0.230 18.307 19.000 -0.771 0.000 0.821 135 A HN 0.353 nan 8.150 nan 0.000 0.449 136 F N -0.851 119.099 119.950 0.000 0.000 2.717 136 F HA 0.434 4.963 4.527 0.004 0.000 0.297 136 F C 0.416 176.217 175.800 0.000 0.000 1.113 136 F CA -0.587 57.413 58.000 0.001 0.000 1.319 136 F CB -0.100 38.901 39.000 0.001 0.000 1.097 136 F HN -0.076 nan 8.300 nan 0.000 0.595 137 L N 0.797 122.112 121.223 0.153 0.000 2.330 137 L HA 0.387 4.726 4.340 -0.001 0.000 0.271 137 L C -0.283 176.619 176.870 0.053 0.000 1.013 137 L CA -1.272 53.624 54.840 0.093 0.000 0.816 137 L CB 1.248 43.351 42.059 0.074 0.000 1.287 137 L HN -0.041 nan 8.230 nan 0.000 0.435 138 D N 0.618 121.043 120.400 0.042 0.000 2.411 138 D HA 0.032 4.671 4.640 -0.001 0.000 0.251 138 D C 0.953 177.265 176.300 0.019 0.000 1.201 138 D CA -0.566 53.450 54.000 0.027 0.000 0.996 138 D CB 1.198 42.012 40.800 0.023 0.000 1.101 138 D HN 0.236 nan 8.370 nan 0.000 0.504 139 V N 0.764 120.685 119.914 0.012 0.000 2.282 139 V HA -0.295 3.824 4.120 -0.001 0.000 0.249 139 V C 2.012 178.112 176.094 0.009 0.000 1.057 139 V CA 2.947 65.252 62.300 0.007 0.000 1.032 139 V CB -0.893 30.932 31.823 0.003 0.000 0.645 139 V HN 0.771 nan 8.190 nan 0.000 0.447 140 T N 0.217 114.776 114.554 0.010 0.000 2.720 140 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 140 T C 1.672 176.379 174.700 0.012 0.000 1.037 140 T CA 1.627 63.732 62.100 0.009 0.000 1.144 140 T CB -0.842 68.031 68.868 0.008 0.000 0.864 140 T HN 0.723 nan 8.240 nan 0.000 0.444 141 G N 0.941 109.752 108.800 0.017 0.000 2.402 141 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 141 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 141 G C 1.735 176.648 174.900 0.022 0.000 1.162 141 G CA 0.427 45.540 45.100 0.022 0.000 0.777 141 G HN 0.377 nan 8.290 nan 0.000 0.539 142 R N -0.161 120.351 120.500 0.020 0.000 2.081 142 R HA 0.099 4.438 4.340 -0.001 0.000 0.235 142 R C 2.568 178.877 176.300 0.014 0.000 1.131 142 R CA 0.977 57.087 56.100 0.017 0.000 0.960 142 R CB -0.334 29.972 30.300 0.010 0.000 0.856 142 R HN 0.395 nan 8.270 nan 0.000 0.436 143 I N 0.070 120.648 120.570 0.012 0.000 2.179 143 I HA -0.259 3.910 4.170 -0.001 0.000 0.242 143 I C 2.455 178.581 176.117 0.014 0.000 1.088 143 I CA 1.243 62.550 61.300 0.012 0.000 1.357 143 I CB -0.400 37.605 38.000 0.008 0.000 1.051 143 I HN 0.224 nan 8.210 nan 0.000 0.409 144 A N 0.143 122.971 122.820 0.013 0.000 1.908 144 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 144 A C 2.238 179.831 177.584 0.016 0.000 1.181 144 A CA 2.080 54.125 52.037 0.012 0.000 0.627 144 A CB -0.608 18.399 19.000 0.012 0.000 0.818 144 A HN 0.418 nan 8.150 nan 0.000 0.445 145 Q N -0.607 119.204 119.800 0.020 0.000 2.123 145 Q HA -0.068 4.271 4.340 -0.001 0.000 0.199 145 Q C 1.982 177.997 176.000 0.025 0.000 0.966 145 Q CA 2.260 58.077 55.803 0.023 0.000 0.845 145 Q CB -0.874 27.880 28.738 0.027 0.000 0.907 145 Q HN 0.542 nan 8.270 nan 0.000 0.439 146 T N 0.837 115.405 114.554 0.024 0.000 2.788 146 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 146 T C 1.612 176.333 174.700 0.035 0.000 1.044 146 T CA 1.252 63.371 62.100 0.031 0.000 1.139 146 T CB -0.175 68.710 68.868 0.028 0.000 0.867 146 T HN 0.231 nan 8.240 nan 0.000 0.454 147 L N 0.354 121.593 121.223 0.026 0.000 2.027 147 L HA -0.028 4.311 4.340 -0.001 0.000 0.206 147 L C 2.495 179.378 176.870 0.022 0.000 1.074 147 L CA 1.177 56.031 54.840 0.023 0.000 0.745 147 L CB -0.645 41.422 42.059 0.013 0.000 0.898 147 L HN 0.250 nan 8.230 nan 0.000 0.433 148 L N -0.204 121.032 121.223 0.021 0.000 2.083 148 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 148 L C 2.481 179.367 176.870 0.026 0.000 1.083 148 L CA 0.990 55.843 54.840 0.021 0.000 0.752 148 L CB -0.667 41.404 42.059 0.019 0.000 0.899 148 L HN 0.395 nan 8.230 nan 0.000 0.433 149 N N 0.439 119.158 118.700 0.031 0.000 2.039 149 N HA -0.164 4.575 4.740 -0.001 0.000 0.193 149 N C 1.958 177.493 175.510 0.042 0.000 1.044 149 N CA 1.337 54.410 53.050 0.037 0.000 0.847 149 N CB -0.508 38.004 38.487 0.043 0.000 1.030 149 N HN 0.279 nan 8.380 nan 0.000 0.422 150 L N 1.091 122.343 121.223 0.048 0.000 2.189 150 L HA -0.101 4.238 4.340 -0.001 0.000 0.214 150 L C 1.755 178.641 176.870 0.027 0.000 1.097 150 L CA 0.727 55.595 54.840 0.046 0.000 0.764 150 L CB -0.507 41.581 42.059 0.050 0.000 0.900 150 L HN 0.100 nan 8.230 nan 0.000 0.436 151 A N -0.547 122.288 122.820 0.025 0.000 2.236 151 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 151 A C 1.799 179.395 177.584 0.020 0.000 1.287 151 A CA 1.093 53.142 52.037 0.020 0.000 0.909 151 A CB -0.343 18.668 19.000 0.018 0.000 0.839 151 A HN 0.338 nan 8.150 nan 0.000 0.486 152 K N -1.475 118.937 120.400 0.021 0.000 2.603 152 K HA 0.134 4.453 4.320 -0.001 0.000 0.216 152 K C 0.729 177.340 176.600 0.018 0.000 1.562 152 K CA -0.083 56.216 56.287 0.020 0.000 1.012 152 K CB 0.031 32.544 32.500 0.023 0.000 1.280 152 K HN 0.464 nan 8.250 nan 0.000 0.620 153 Q N 1.082 120.893 119.800 0.018 0.000 3.067 153 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 153 Q C -1.658 174.341 176.000 -0.002 0.000 1.160 153 Q CA -0.221 55.589 55.803 0.012 0.000 1.181 153 Q CB 0.062 28.804 28.738 0.006 0.000 1.354 153 Q HN -0.015 nan 8.270 nan 0.000 0.675 154 P HA -0.164 nan 4.420 nan 0.000 0.214 154 P C -0.651 176.635 177.300 -0.023 0.000 1.163 154 P CA 1.606 64.694 63.100 -0.019 0.000 0.883 154 P CB 0.020 31.702 31.700 -0.031 0.000 0.788 155 D N -0.905 119.472 120.400 -0.038 0.000 2.767 155 D HA 0.400 5.039 4.640 -0.001 0.000 0.241 155 D C -0.491 175.794 176.300 -0.024 0.000 1.187 155 D CA -0.518 53.461 54.000 -0.036 0.000 0.999 155 D CB -0.506 40.261 40.800 -0.054 0.000 1.042 155 D HN 0.015 nan 8.370 nan 0.000 0.510 156 A N 2.990 125.804 122.820 -0.009 0.000 2.511 156 A HA 0.399 4.718 4.320 -0.001 0.000 0.340 156 A C 0.525 178.118 177.584 0.014 0.000 1.396 156 A CA -0.889 51.151 52.037 0.004 0.000 0.887 156 A CB 0.158 19.164 19.000 0.009 0.000 1.145 156 A HN 0.323 nan 8.150 nan 0.000 0.497 157 M N 0.804 120.415 119.600 0.020 0.000 2.243 157 M HA 0.043 4.522 4.480 -0.001 0.000 0.309 157 M C 0.187 176.517 176.300 0.050 0.000 1.050 157 M CA 0.928 56.247 55.300 0.033 0.000 1.139 157 M CB -0.636 31.992 32.600 0.047 0.000 1.457 157 M HN 0.506 nan 8.290 nan 0.000 0.440 158 T N 1.141 115.723 114.554 0.046 0.000 3.400 158 T HA 0.155 4.504 4.350 -0.001 0.000 0.362 158 T C 0.162 174.900 174.700 0.063 0.000 1.823 158 T CA -0.332 61.797 62.100 0.049 0.000 1.374 158 T CB -0.670 68.211 68.868 0.021 0.000 1.130 158 T HN 0.409 nan 8.240 nan 0.000 0.744 159 H N 4.275 123.350 119.070 0.009 0.000 2.690 159 H HA 0.099 4.654 4.556 -0.001 0.000 0.365 159 H C -1.430 173.904 175.328 0.010 0.000 1.142 159 H CA -1.611 54.444 56.048 0.012 0.000 1.417 159 H CB 1.581 31.354 29.762 0.018 0.000 1.446 159 H HN 0.162 nan 8.280 nan 0.000 0.599 160 P HA -0.136 nan 4.420 nan 0.000 0.215 160 P C 0.483 177.853 177.300 0.117 0.000 1.153 160 P CA 1.256 64.325 63.100 -0.052 0.000 0.853 160 P CB 0.374 31.981 31.700 -0.155 0.000 0.788 161 D N -0.810 119.795 120.400 0.342 0.000 2.348 161 D HA 0.153 4.792 4.640 -0.001 0.000 0.216 161 D C 1.516 177.897 176.300 0.136 0.000 0.970 161 D CA 1.359 55.489 54.000 0.217 0.000 0.889 161 D CB 0.005 40.925 40.800 0.199 0.000 0.912 161 D HN 0.327 nan 8.370 nan 0.000 0.524 162 G N -0.975 107.924 108.800 0.165 0.000 2.591 162 G HA2 0.175 4.134 3.960 -0.001 0.000 0.104 162 G HA3 0.175 4.134 3.960 -0.001 0.000 0.104 162 G C -1.322 173.633 174.900 0.092 0.000 1.097 162 G CA -0.734 44.418 45.100 0.086 0.000 1.076 162 G HN 0.017 nan 8.290 nan 0.000 0.485 163 M N 1.289 120.920 119.600 0.051 0.000 2.336 163 M HA 0.597 5.076 4.480 -0.001 0.000 0.342 163 M C -0.312 176.006 176.300 0.030 0.000 1.128 163 M CA -0.383 54.946 55.300 0.049 0.000 1.016 163 M CB 2.222 34.840 32.600 0.030 0.000 1.665 163 M HN 0.527 nan 8.290 nan 0.000 0.445 164 Q N 4.513 124.345 119.800 0.052 0.000 2.312 164 Q HA 0.796 5.136 4.340 -0.001 0.000 0.263 164 Q C -1.515 174.502 176.000 0.028 0.000 0.995 164 Q CA -0.694 55.129 55.803 0.034 0.000 0.853 164 Q CB 1.778 30.567 28.738 0.085 0.000 1.300 164 Q HN 0.857 nan 8.270 nan 0.000 0.448 165 I N -0.668 119.914 120.570 0.021 0.000 3.145 165 I HA 0.645 4.814 4.170 -0.001 0.000 0.313 165 I C -1.228 174.904 176.117 0.026 0.000 1.122 165 I CA -1.225 60.083 61.300 0.014 0.000 0.987 165 I CB 2.333 40.339 38.000 0.010 0.000 1.236 165 I HN 0.329 nan 8.210 nan 0.000 0.453 166 K N 3.911 124.315 120.400 0.006 0.000 2.559 166 K HA 0.650 4.969 4.320 -0.001 0.000 0.249 166 K C -1.548 175.052 176.600 0.001 0.000 0.958 166 K CA -0.287 56.009 56.287 0.014 0.000 0.901 166 K CB 2.190 34.681 32.500 -0.016 0.000 1.124 166 K HN 0.781 nan 8.250 nan 0.000 0.437 167 I N 1.212 121.796 120.570 0.024 0.000 2.743 167 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 167 I C -0.067 176.070 176.117 0.033 0.000 1.343 167 I CA -0.397 60.918 61.300 0.025 0.000 1.038 167 I CB 2.179 40.201 38.000 0.038 0.000 1.311 167 I HN 0.606 nan 8.210 nan 0.000 0.426 168 T N 2.905 117.479 114.554 0.034 0.000 2.813 168 T HA 0.338 4.687 4.350 -0.001 0.000 0.297 168 T C 1.085 175.800 174.700 0.026 0.000 1.036 168 T CA -0.237 61.880 62.100 0.028 0.000 1.044 168 T CB 1.221 70.105 68.868 0.026 0.000 0.993 168 T HN 0.749 nan 8.240 nan 0.000 0.535 169 R N 0.039 120.548 120.500 0.016 0.000 2.092 169 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 169 R C 2.709 179.015 176.300 0.011 0.000 1.119 169 R CA 1.522 57.629 56.100 0.010 0.000 0.970 169 R CB -0.337 29.965 30.300 0.003 0.000 0.864 169 R HN 0.831 nan 8.270 nan 0.000 0.440 170 Q N 1.123 120.929 119.800 0.010 0.000 2.061 170 Q HA -0.212 4.127 4.340 -0.001 0.000 0.204 170 Q C 1.643 177.652 176.000 0.014 0.000 0.984 170 Q CA 1.716 57.523 55.803 0.007 0.000 0.846 170 Q CB 0.123 28.863 28.738 0.003 0.000 0.902 170 Q HN 0.388 nan 8.270 nan 0.000 0.421 171 E N 0.149 120.369 120.200 0.033 0.000 2.085 171 E HA -0.205 4.145 4.350 -0.001 0.000 0.194 171 E C 2.084 178.713 176.600 0.048 0.000 0.994 171 E CA 1.114 57.549 56.400 0.059 0.000 0.801 171 E CB -0.072 29.697 29.700 0.114 0.000 0.743 171 E HN 0.412 nan 8.360 nan 0.000 0.453 172 I N 1.018 121.613 120.570 0.042 0.000 2.163 172 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 172 I C 2.588 178.712 176.117 0.012 0.000 1.085 172 I CA 1.647 62.966 61.300 0.031 0.000 1.347 172 I CB -1.735 36.279 38.000 0.023 0.000 1.044 172 I HN 0.161 nan 8.210 nan 0.000 0.408 173 G N 0.147 108.950 108.800 0.006 0.000 2.442 173 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 173 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 173 G C 1.568 176.461 174.900 -0.013 0.000 1.141 173 G CA 0.445 45.543 45.100 -0.004 0.000 0.763 173 G HN 0.480 nan 8.290 nan 0.000 0.554 174 Q N -0.523 119.267 119.800 -0.016 0.000 2.297 174 Q HA 0.158 4.497 4.340 -0.001 0.000 0.204 174 Q C 2.452 178.424 176.000 -0.046 0.000 0.962 174 Q CA 0.460 56.243 55.803 -0.032 0.000 0.879 174 Q CB 0.007 28.723 28.738 -0.037 0.000 0.947 174 Q HN 0.550 nan 8.270 nan 0.000 0.462 175 I N -0.168 120.378 120.570 -0.040 0.000 2.400 175 I HA -0.141 4.028 4.170 -0.001 0.000 0.248 175 I C 2.137 178.233 176.117 -0.034 0.000 1.109 175 I CA 0.670 61.937 61.300 -0.055 0.000 1.425 175 I CB 0.031 38.007 38.000 -0.039 0.000 1.094 175 I HN 0.096 nan 8.210 nan 0.000 0.425 176 V N -1.484 118.419 119.914 -0.019 0.000 3.174 176 V HA 0.426 4.545 4.120 -0.001 0.000 0.254 176 V C 1.143 177.227 176.094 -0.017 0.000 1.120 176 V CA 0.497 62.789 62.300 -0.014 0.000 1.114 176 V CB -0.508 31.312 31.823 -0.004 0.000 0.756 176 V HN 0.500 nan 8.190 nan 0.000 0.467 177 G N 0.624 109.413 108.800 -0.019 0.000 2.871 177 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.262 177 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.262 177 G C -0.202 174.689 174.900 -0.014 0.000 1.126 177 G CA 0.115 45.203 45.100 -0.019 0.000 1.130 177 G HN 2.053 nan 8.290 nan 0.000 0.549 178 C N -1.126 118.166 119.300 -0.013 0.000 3.306 178 C HA 0.932 5.391 4.460 -0.001 0.000 0.335 178 C C 0.774 175.758 174.990 -0.010 0.000 1.382 178 C CA 0.018 59.030 59.018 -0.010 0.000 1.254 178 C CB 1.297 29.033 27.740 -0.006 0.000 1.555 178 C HN 2.117 nan 8.230 nan 0.000 0.463 179 S N 0.830 116.524 115.700 -0.009 0.000 2.600 179 S HA 0.326 4.795 4.470 -0.001 0.000 0.265 179 S C 1.128 175.724 174.600 -0.007 0.000 1.325 179 S CA 0.100 58.294 58.200 -0.009 0.000 1.002 179 S CB 0.487 63.682 63.200 -0.009 0.000 0.921 179 S HN 1.194 nan 8.310 nan 0.000 0.554 180 R N 0.145 120.641 120.500 -0.007 0.000 2.236 180 R HA 0.053 4.392 4.340 -0.001 0.000 0.208 180 R C 1.026 177.323 176.300 -0.005 0.000 1.036 180 R CA 1.031 57.128 56.100 -0.005 0.000 1.001 180 R CB -0.472 29.825 30.300 -0.005 0.000 0.896 180 R HN 0.630 nan 8.270 nan 0.000 0.464 181 E N 1.095 121.292 120.200 -0.006 0.000 2.072 181 E HA -0.047 4.302 4.350 -0.001 0.000 0.190 181 E C 1.772 178.368 176.600 -0.005 0.000 0.982 181 E CA 1.856 58.253 56.400 -0.006 0.000 0.803 181 E CB -0.192 29.504 29.700 -0.006 0.000 0.755 181 E HN 0.250 nan 8.360 nan 0.000 0.453 182 T N 0.241 114.792 114.554 -0.005 0.000 2.821 182 T HA -0.102 4.247 4.350 -0.001 0.000 0.267 182 T C 1.954 176.652 174.700 -0.003 0.000 1.046 182 T CA 1.041 63.138 62.100 -0.004 0.000 1.139 182 T CB -0.202 68.664 68.868 -0.004 0.000 0.871 182 T HN -0.039 nan 8.240 nan 0.000 0.454 183 V N 1.480 121.393 119.914 -0.003 0.000 2.261 183 V HA -0.101 4.018 4.120 -0.001 0.000 0.246 183 V C 2.883 178.974 176.094 -0.004 0.000 1.047 183 V CA 1.998 64.297 62.300 -0.002 0.000 1.015 183 V CB -1.459 30.364 31.823 0.000 0.000 0.642 183 V HN 0.567 nan 8.190 nan 0.000 0.446 184 G N -0.379 108.418 108.800 -0.006 0.000 2.491 184 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.218 184 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.218 184 G C 1.735 176.629 174.900 -0.009 0.000 1.180 184 G CA 1.120 46.215 45.100 -0.009 0.000 0.774 184 G HN 0.354 nan 8.290 nan 0.000 0.562 185 R N 0.073 120.568 120.500 -0.007 0.000 2.096 185 R HA -0.046 4.293 4.340 -0.001 0.000 0.240 185 R C 2.689 178.985 176.300 -0.007 0.000 1.139 185 R CA 1.612 57.708 56.100 -0.007 0.000 0.952 185 R CB -0.427 29.870 30.300 -0.005 0.000 0.854 185 R HN 0.470 nan 8.270 nan 0.000 0.436 186 I N 0.752 121.318 120.570 -0.005 0.000 2.394 186 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 186 I C 1.973 178.086 176.117 -0.006 0.000 1.136 186 I CA 0.520 61.817 61.300 -0.004 0.000 1.425 186 I CB -0.113 37.886 38.000 -0.002 0.000 1.079 186 I HN 0.138 nan 8.210 nan 0.000 0.425 187 L N 0.657 121.875 121.223 -0.008 0.000 2.141 187 L HA -0.184 4.156 4.340 -0.001 0.000 0.209 187 L C 2.416 179.277 176.870 -0.015 0.000 1.094 187 L CA 1.652 56.485 54.840 -0.012 0.000 0.763 187 L CB -0.918 41.132 42.059 -0.015 0.000 0.908 187 L HN 0.133 nan 8.230 nan 0.000 0.437 188 K N -0.295 120.096 120.400 -0.014 0.000 2.026 188 K HA -0.122 4.197 4.320 -0.001 0.000 0.208 188 K C 2.041 178.634 176.600 -0.012 0.000 1.048 188 K CA 1.623 57.901 56.287 -0.015 0.000 0.929 188 K CB -0.188 32.305 32.500 -0.013 0.000 0.713 188 K HN 0.268 nan 8.250 nan 0.000 0.439 189 M N 0.268 119.863 119.600 -0.009 0.000 2.086 189 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 189 M C 2.121 178.417 176.300 -0.007 0.000 1.067 189 M CA 1.162 56.458 55.300 -0.007 0.000 1.116 189 M CB -0.298 32.300 32.600 -0.004 0.000 1.348 189 M HN -0.001 nan 8.290 nan 0.000 0.407 190 L N 0.358 121.577 121.223 -0.008 0.000 2.191 190 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 190 L C 2.299 179.161 176.870 -0.012 0.000 1.103 190 L CA 1.717 56.552 54.840 -0.008 0.000 0.769 190 L CB -0.886 41.168 42.059 -0.008 0.000 0.908 190 L HN 0.358 nan 8.230 nan 0.000 0.438 191 E N -0.788 119.403 120.200 -0.015 0.000 2.076 191 E HA -0.180 4.169 4.350 -0.001 0.000 0.190 191 E C 1.470 178.061 176.600 -0.015 0.000 0.979 191 E CA 0.792 57.180 56.400 -0.019 0.000 0.807 191 E CB 0.169 29.855 29.700 -0.024 0.000 0.761 191 E HN 0.413 nan 8.360 nan 0.000 0.454 192 D N 0.297 120.690 120.400 -0.012 0.000 2.218 192 D HA -0.137 4.502 4.640 -0.001 0.000 0.204 192 D C 1.765 178.061 176.300 -0.007 0.000 0.976 192 D CA 0.976 54.970 54.000 -0.009 0.000 0.853 192 D CB 0.127 40.923 40.800 -0.007 0.000 0.939 192 D HN 0.375 nan 8.370 nan 0.000 0.481 193 Q N -0.256 119.540 119.800 -0.007 0.000 2.141 193 Q HA 0.196 4.535 4.340 -0.001 0.000 0.194 193 Q C 0.382 176.379 176.000 -0.005 0.000 0.975 193 Q CA 0.393 56.193 55.803 -0.005 0.000 0.834 193 Q CB 0.587 29.323 28.738 -0.003 0.000 0.916 193 Q HN 0.109 nan 8.270 nan 0.000 0.484 194 N N -2.060 116.636 118.700 -0.007 0.000 5.063 194 N HA 0.021 4.760 4.740 -0.001 0.000 0.206 194 N C -1.830 173.674 175.510 -0.009 0.000 1.161 194 N CA -0.487 52.558 53.050 -0.008 0.000 0.748 194 N CB 0.296 38.780 38.487 -0.004 0.000 1.597 194 N HN 0.054 nan 8.380 nan 0.000 0.477 195 L N 0.334 121.550 121.223 -0.012 0.000 3.303 195 L HA -0.146 4.193 4.340 -0.001 0.000 0.563 195 L C -1.613 175.245 176.870 -0.021 0.000 1.328 195 L CA 0.640 55.472 54.840 -0.013 0.000 0.964 195 L CB -1.356 40.700 42.059 -0.005 0.000 1.739 195 L HN 0.433 nan 8.230 nan 0.000 0.837 196 I N -2.283 118.267 120.570 -0.034 0.000 2.542 196 I HA 0.618 4.787 4.170 -0.001 0.000 0.278 196 I C 0.627 176.700 176.117 -0.075 0.000 1.069 196 I CA -0.271 61.003 61.300 -0.044 0.000 1.100 196 I CB 1.601 39.577 38.000 -0.040 0.000 1.204 196 I HN 0.128 nan 8.210 nan 0.000 0.470 197 S N 2.741 118.394 115.700 -0.078 0.000 2.668 197 S HA 0.814 5.283 4.470 -0.001 0.000 0.244 197 S C 0.229 174.783 174.600 -0.077 0.000 1.140 197 S CA -0.353 57.771 58.200 -0.127 0.000 1.134 197 S CB 0.499 63.621 63.200 -0.131 0.000 0.954 197 S HN 0.845 nan 8.310 nan 0.000 0.490 198 A N 1.320 124.108 122.820 -0.052 0.000 2.288 198 A HA 0.614 4.933 4.320 -0.001 0.000 0.320 198 A C 0.465 178.051 177.584 0.003 0.000 1.217 198 A CA -0.493 51.538 52.037 -0.010 0.000 0.840 198 A CB 0.461 19.456 19.000 -0.008 0.000 1.179 198 A HN 0.569 nan 8.150 nan 0.000 0.504 199 H N 2.681 121.733 119.070 -0.030 0.000 2.575 199 H HA 0.059 4.614 4.556 -0.002 0.000 0.267 199 H C 1.929 177.249 175.328 -0.014 0.000 0.966 199 H CA 1.105 57.142 56.048 -0.020 0.000 1.165 199 H CB 0.123 29.879 29.762 -0.009 0.000 1.433 199 H HN 0.860 nan 8.280 nan 0.000 0.544 200 G N 1.869 110.748 108.800 0.131 0.000 2.661 200 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.224 200 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.224 200 G C 1.301 176.245 174.900 0.074 0.000 1.114 200 G CA 1.704 46.859 45.100 0.093 0.000 0.751 200 G HN 0.515 nan 8.290 nan 0.000 0.609 201 K N -1.851 118.548 120.400 -0.001 0.000 2.617 201 K HA 0.153 4.472 4.320 -0.001 0.000 0.184 201 K C 0.096 176.606 176.600 -0.150 0.000 1.295 201 K CA 0.594 56.850 56.287 -0.051 0.000 1.112 201 K CB -0.643 31.842 32.500 -0.025 0.000 1.069 201 K HN 0.247 nan 8.250 nan 0.000 0.570 202 T N 1.191 115.593 114.554 -0.254 0.000 2.506 202 T HA -0.079 4.270 4.350 -0.001 0.000 0.515 202 T C -0.445 174.166 174.700 -0.148 0.000 0.826 202 T CA 0.720 62.648 62.100 -0.287 0.000 2.733 202 T CB -1.605 67.076 68.868 -0.312 0.000 1.744 202 T HN 0.590 nan 8.240 nan 0.000 0.548 203 I N 0.000 120.498 120.570 -0.119 0.000 2.984 203 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 203 I CA 0.000 61.252 61.300 -0.081 0.000 1.566 203 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 203 I HN 0.000 nan 8.210 nan 0.000 0.494