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_D 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 SAHGKTIVVY DATA SEQUENCE GT 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 0.000 174.754 174.700 0.090 0.000 1.109 7 T CA 0.000 62.156 62.100 0.094 0.000 1.349 7 T CB 0.000 68.921 68.868 0.089 0.000 0.612 8 D N 2.659 123.120 120.400 0.101 0.000 2.411 8 D HA 0.495 5.137 4.640 0.003 0.000 0.251 8 D C -1.516 174.853 176.300 0.115 0.000 1.201 8 D CA -1.883 52.174 54.000 0.095 0.000 0.996 8 D CB 0.332 41.188 40.800 0.092 0.000 1.101 8 D HN 0.198 nan 8.370 nan 0.000 0.504 9 P HA -0.154 nan 4.420 nan 0.000 0.214 9 P C 1.245 178.670 177.300 0.209 0.000 1.163 9 P CA 1.788 64.962 63.100 0.123 0.000 0.883 9 P CB -0.126 31.612 31.700 0.062 0.000 0.788 10 T N 0.065 114.730 114.554 0.185 0.000 2.624 10 T HA -0.198 4.154 4.350 0.003 0.000 0.268 10 T C 1.767 176.737 174.700 0.450 0.000 1.041 10 T CA 1.365 63.647 62.100 0.303 0.000 1.159 10 T CB -1.086 67.903 68.868 0.201 0.000 0.863 10 T HN 0.045 nan 8.240 nan 0.000 0.434 11 L N 0.589 121.993 121.223 0.303 0.000 2.027 11 L HA -0.082 4.260 4.340 0.003 0.000 0.206 11 L C 2.965 179.977 176.870 0.236 0.000 1.074 11 L CA 1.179 56.188 54.840 0.280 0.000 0.745 11 L CB -0.548 41.618 42.059 0.179 0.000 0.898 11 L HN 0.171 nan 8.230 nan 0.000 0.433 12 E N -0.538 119.779 120.200 0.195 0.000 2.118 12 E HA -0.273 4.079 4.350 0.003 0.000 0.195 12 E C 1.719 178.415 176.600 0.159 0.000 0.992 12 E CA 1.392 57.872 56.400 0.133 0.000 0.804 12 E CB -0.364 29.408 29.700 0.121 0.000 0.741 12 E HN 0.581 nan 8.360 nan 0.000 0.458 13 W N 1.413 122.767 121.300 0.090 0.000 2.353 13 W HA -0.259 4.402 4.660 0.003 0.000 0.319 13 W C 2.197 178.840 176.519 0.207 0.000 1.207 13 W CA 1.767 59.185 57.345 0.122 0.000 1.291 13 W CB -0.915 28.627 29.460 0.136 0.000 1.159 13 W HN 0.075 nan 8.180 nan 0.000 0.478 14 F N 1.262 121.170 119.950 -0.071 0.000 2.087 14 F HA -0.286 4.243 4.527 0.003 0.000 0.299 14 F C 2.009 177.689 175.800 -0.199 0.000 1.100 14 F CA 2.476 60.292 58.000 -0.307 0.000 1.226 14 F CB -1.100 37.896 39.000 -0.007 0.000 0.983 14 F HN -0.029 nan 8.300 nan 0.000 0.479 15 L N 0.461 121.328 121.223 -0.593 0.000 2.083 15 L HA -0.225 4.117 4.340 0.003 0.000 0.209 15 L C 2.778 179.390 176.870 -0.430 0.000 1.083 15 L CA 1.524 55.975 54.840 -0.648 0.000 0.752 15 L CB -0.970 40.890 42.059 -0.331 0.000 0.899 15 L HN 0.423 nan 8.230 nan 0.000 0.433 16 S N -1.766 113.727 115.700 -0.344 0.000 2.493 16 S HA -0.201 4.271 4.470 0.003 0.000 0.243 16 S C 1.629 175.929 174.600 -0.501 0.000 0.991 16 S CA 0.879 58.859 58.200 -0.367 0.000 0.957 16 S CB -0.537 62.456 63.200 -0.346 0.000 0.756 16 S HN 0.505 nan 8.310 nan 0.000 0.521 17 H N -0.629 118.200 119.070 -0.401 0.000 2.551 17 H HA 0.357 4.914 4.556 0.003 0.000 0.271 17 H C 0.054 175.204 175.328 -0.296 0.000 0.984 17 H CA -0.149 55.700 56.048 -0.332 0.000 1.164 17 H CB 0.117 29.666 29.762 -0.354 0.000 1.437 17 H HN 0.430 nan 8.280 nan 0.000 0.550 18 C N 1.213 120.343 119.300 -0.283 0.000 2.397 18 C HA 0.322 4.784 4.460 0.003 0.000 0.343 18 C C 0.595 175.491 174.990 -0.158 0.000 1.188 18 C CA -0.747 58.139 59.018 -0.221 0.000 1.992 18 C CB 1.549 29.083 27.740 -0.345 0.000 2.358 18 C HN 0.441 nan 8.230 nan 0.000 0.518 19 H N 2.374 121.424 119.070 -0.033 0.000 2.517 19 H HA 0.446 5.004 4.556 0.003 0.000 0.317 19 H C -0.181 175.250 175.328 0.172 0.000 1.080 19 H CA -0.221 55.865 56.048 0.064 0.000 1.301 19 H CB 0.956 30.792 29.762 0.123 0.000 1.425 19 H HN 0.416 nan 8.280 nan 0.000 0.471 20 I N 4.068 124.835 120.570 0.328 0.000 2.532 20 I HA 0.131 4.303 4.170 0.003 0.000 0.292 20 I C 0.178 176.529 176.117 0.391 0.000 1.014 20 I CA -0.217 61.264 61.300 0.302 0.000 1.340 20 I CB 0.723 38.807 38.000 0.139 0.000 1.422 20 I HN 0.564 nan 8.210 nan 0.000 0.528 21 H N 3.371 122.533 119.070 0.153 0.000 2.894 21 H HA 0.443 5.001 4.556 0.003 0.000 0.367 21 H C -0.742 174.677 175.328 0.151 0.000 1.144 21 H CA -0.739 55.368 56.048 0.097 0.000 1.180 21 H CB 1.740 31.551 29.762 0.081 0.000 1.758 21 H HN 0.326 nan 8.280 nan 0.000 0.541 22 K N 2.397 122.840 120.400 0.072 0.000 2.156 22 K HA 0.438 4.760 4.320 0.003 0.000 0.271 22 K C -1.104 175.513 176.600 0.028 0.000 0.995 22 K CA -0.645 55.709 56.287 0.112 0.000 0.890 22 K CB 1.303 33.819 32.500 0.027 0.000 1.073 22 K HN 0.409 nan 8.250 nan 0.000 0.454 23 Y N 1.267 121.596 120.300 0.049 0.000 2.425 23 Y HA 0.294 4.846 4.550 0.003 0.000 0.344 23 Y C -2.316 173.594 175.900 0.018 0.000 0.969 23 Y CA -2.786 55.336 58.100 0.036 0.000 1.052 23 Y CB 1.478 39.954 38.460 0.026 0.000 1.215 23 Y HN 0.456 nan 8.280 nan 0.000 0.451 24 P HA 0.005 nan 4.420 nan 0.000 0.271 24 P C 0.827 178.174 177.300 0.078 0.000 1.218 24 P CA 0.136 63.288 63.100 0.086 0.000 0.780 24 P CB 1.071 32.806 31.700 0.058 0.000 0.901 25 S N 1.854 117.582 115.700 0.047 0.000 2.478 25 S HA -0.201 4.271 4.470 0.003 0.000 0.256 25 S C 0.936 175.549 174.600 0.022 0.000 1.003 25 S CA 1.651 59.869 58.200 0.029 0.000 0.976 25 S CB -0.590 62.619 63.200 0.016 0.000 0.751 25 S HN 0.320 nan 8.310 nan 0.000 0.513 26 K N 0.806 121.223 120.400 0.029 0.000 2.609 26 K HA 0.153 4.475 4.320 0.003 0.000 0.195 26 K C -0.071 176.545 176.600 0.027 0.000 1.144 26 K CA 0.145 56.443 56.287 0.018 0.000 1.084 26 K CB 0.770 33.277 32.500 0.011 0.000 0.877 26 K HN 0.427 nan 8.250 nan 0.000 0.540 27 S N 0.577 116.309 115.700 0.054 0.000 2.585 27 S HA 0.254 4.726 4.470 0.003 0.000 0.273 27 S C 0.377 175.000 174.600 0.039 0.000 1.339 27 S CA -0.116 58.134 58.200 0.083 0.000 1.028 27 S CB 0.925 64.224 63.200 0.164 0.000 0.906 27 S HN 0.041 nan 8.310 nan 0.000 0.528 28 T N 3.152 117.723 114.554 0.029 0.000 2.728 28 T HA 0.294 4.646 4.350 0.003 0.000 0.296 28 T C 0.900 175.504 174.700 -0.161 0.000 0.940 28 T CA -0.462 61.577 62.100 -0.101 0.000 1.013 28 T CB 0.552 69.311 68.868 -0.181 0.000 0.912 28 T HN 0.444 nan 8.240 nan 0.000 0.484 29 L N 3.798 124.862 121.223 -0.265 0.000 2.162 29 L HA 0.371 4.713 4.340 0.003 0.000 0.205 29 L C 0.576 177.195 176.870 -0.418 0.000 1.086 29 L CA 1.290 55.876 54.840 -0.424 0.000 0.778 29 L CB 0.005 41.679 42.059 -0.642 0.000 0.928 29 L HN 0.605 nan 8.230 nan 0.000 0.446 30 I N -1.416 118.917 120.570 -0.395 0.000 2.569 30 I HA 0.235 4.407 4.170 0.003 0.000 0.290 30 I C -0.843 175.070 176.117 -0.340 0.000 1.088 30 I CA -0.682 60.428 61.300 -0.317 0.000 1.047 30 I CB 1.839 39.682 38.000 -0.262 0.000 1.237 30 I HN 0.003 nan 8.210 nan 0.000 0.421 31 H N 5.259 124.274 119.070 -0.091 0.000 2.459 31 H HA 0.253 4.811 4.556 0.003 0.000 0.332 31 H C -0.572 174.442 175.328 -0.524 0.000 1.094 31 H CA -0.551 55.380 56.048 -0.196 0.000 1.224 31 H CB 2.017 31.768 29.762 -0.018 0.000 1.449 31 H HN 0.549 nan 8.280 nan 0.000 0.484 32 Q N 0.942 120.044 119.800 -1.163 0.000 2.337 32 Q HA 0.196 4.537 4.340 0.003 0.000 0.270 32 Q C 0.693 176.358 176.000 -0.557 0.000 1.002 32 Q CA 0.935 56.137 55.803 -1.002 0.000 0.888 32 Q CB 0.448 28.144 28.738 -1.737 0.000 1.222 32 Q HN 1.053 nan 8.270 nan 0.000 0.400 33 G N 2.974 111.583 108.800 -0.317 0.000 2.258 33 G HA2 -0.231 3.731 3.960 0.003 0.000 0.233 33 G HA3 -0.231 3.731 3.960 0.003 0.000 0.233 33 G C -0.247 174.595 174.900 -0.097 0.000 1.006 33 G CA 0.177 45.172 45.100 -0.175 0.000 0.620 33 G HN 0.657 nan 8.290 nan 0.000 0.511 34 E N 1.315 121.464 120.200 -0.084 0.000 2.374 34 E HA 0.412 4.764 4.350 0.003 0.000 0.260 34 E C 0.082 176.669 176.600 -0.020 0.000 1.101 34 E CA -0.499 55.879 56.400 -0.037 0.000 0.907 34 E CB 0.723 30.418 29.700 -0.009 0.000 1.014 34 E HN 0.361 nan 8.360 nan 0.000 0.427 35 K N 0.646 121.041 120.400 -0.007 0.000 2.448 35 K HA 0.188 4.510 4.320 0.003 0.000 0.278 35 K C -0.419 176.190 176.600 0.015 0.000 1.009 35 K CA -0.150 56.141 56.287 0.007 0.000 0.995 35 K CB 0.489 32.993 32.500 0.006 0.000 0.917 35 K HN 0.443 nan 8.250 nan 0.000 0.481 36 A N 3.347 126.198 122.820 0.052 0.000 2.249 36 A HA 0.202 4.524 4.320 0.003 0.000 0.314 36 A C -0.014 177.594 177.584 0.039 0.000 1.290 36 A CA -0.514 51.568 52.037 0.076 0.000 0.893 36 A CB 0.233 19.359 19.000 0.209 0.000 1.165 36 A HN 0.922 nan 8.150 nan 0.000 0.530 37 E N 0.985 120.997 120.200 -0.314 0.000 2.702 37 E HA 0.107 4.459 4.350 0.003 0.000 0.225 37 E C -0.610 175.369 176.600 -1.034 0.000 0.942 37 E CA 0.205 56.313 56.400 -0.488 0.000 1.210 37 E CB 1.234 30.825 29.700 -0.183 0.000 1.143 37 E HN 0.611 nan 8.360 nan 0.000 0.544 38 T N 1.235 115.126 114.554 -1.105 0.000 2.876 38 T HA 0.483 4.835 4.350 0.003 0.000 0.289 38 T C -1.191 173.053 174.700 -0.759 0.000 1.014 38 T CA -0.650 60.920 62.100 -0.883 0.000 0.986 38 T CB 2.118 70.624 68.868 -0.604 0.000 1.021 38 T HN -0.041 nan 8.240 nan 0.000 0.458 39 L N 2.777 123.710 121.223 -0.483 0.000 2.325 39 L HA 0.753 5.095 4.340 0.003 0.000 0.278 39 L C -1.755 174.974 176.870 -0.235 0.000 1.023 39 L CA -0.485 54.287 54.840 -0.113 0.000 0.811 39 L CB 0.640 42.634 42.059 -0.108 0.000 1.249 39 L HN 0.622 nan 8.230 nan 0.000 0.431 40 Y N 3.538 123.916 120.300 0.130 0.000 2.598 40 Y HA 0.610 5.162 4.550 0.003 0.000 0.340 40 Y C -1.253 174.815 175.900 0.280 0.000 1.038 40 Y CA -0.513 57.679 58.100 0.153 0.000 1.100 40 Y CB 1.771 40.250 38.460 0.031 0.000 1.281 40 Y HN 0.569 nan 8.280 nan 0.000 0.488 41 Y N 1.384 121.821 120.300 0.229 0.000 2.401 41 Y HA 0.525 5.077 4.550 0.003 0.000 0.330 41 Y C -1.410 174.509 175.900 0.032 0.000 1.071 41 Y CA -1.249 56.877 58.100 0.044 0.000 1.049 41 Y CB 1.083 39.598 38.460 0.092 0.000 1.239 41 Y HN 0.549 nan 8.280 nan 0.000 0.437 42 I N 7.738 128.013 120.570 -0.493 0.000 2.329 42 I HA 0.071 4.242 4.170 0.003 0.000 0.295 42 I C 0.614 176.501 176.117 -0.382 0.000 1.109 42 I CA -0.086 61.019 61.300 -0.325 0.000 1.297 42 I CB 0.772 38.610 38.000 -0.270 0.000 1.433 42 I HN 0.639 nan 8.210 nan 0.000 0.509 43 V N 5.078 124.940 119.914 -0.087 0.000 2.453 43 V HA -0.072 4.049 4.120 0.003 0.000 0.247 43 V C 0.875 176.961 176.094 -0.014 0.000 1.048 43 V CA 1.353 63.671 62.300 0.029 0.000 1.049 43 V CB -0.542 31.353 31.823 0.120 0.000 0.672 43 V HN 0.704 nan 8.190 nan 0.000 0.457 44 K N -1.190 119.199 120.400 -0.018 0.000 2.543 44 K HA 0.534 4.855 4.320 0.003 0.000 0.255 44 K C -0.367 176.220 176.600 -0.021 0.000 0.934 44 K CA 0.305 56.584 56.287 -0.015 0.000 0.810 44 K CB 1.870 34.379 32.500 0.014 0.000 1.315 44 K HN 0.350 nan 8.250 nan 0.000 0.433 45 G N 1.000 109.781 108.800 -0.032 0.000 2.422 45 G HA2 0.040 4.002 3.960 0.003 0.000 0.607 45 G HA3 0.040 4.002 3.960 0.003 0.000 0.607 45 G C -1.386 173.483 174.900 -0.052 0.000 1.270 45 G CA -0.359 44.721 45.100 -0.032 0.000 0.992 45 G HN 1.121 nan 8.290 nan 0.000 0.499 46 S N -1.712 113.959 115.700 -0.048 0.000 2.556 46 S HA 0.964 5.435 4.470 0.003 0.000 0.271 46 S C -0.337 174.244 174.600 -0.031 0.000 1.135 46 S CA 0.326 58.497 58.200 -0.047 0.000 0.858 46 S CB 1.839 65.001 63.200 -0.063 0.000 1.114 46 S HN 2.438 nan 8.310 nan 0.000 0.468 47 V N -1.947 117.965 119.914 -0.002 0.000 3.160 47 V HA 1.046 5.168 4.120 0.003 0.000 0.310 47 V C -0.494 175.664 176.094 0.108 0.000 1.181 47 V CA -0.894 61.413 62.300 0.012 0.000 1.047 47 V CB 1.184 32.974 31.823 -0.054 0.000 1.068 47 V HN 1.734 nan 8.190 nan 0.000 0.441 48 A N 1.126 123.996 122.820 0.084 0.000 2.330 48 A HA 0.838 5.160 4.320 0.003 0.000 0.313 48 A C -0.738 176.848 177.584 0.004 0.000 1.124 48 A CA -0.666 51.423 52.037 0.088 0.000 0.774 48 A CB 1.539 20.608 19.000 0.114 0.000 1.198 48 A HN 1.354 nan 8.150 nan 0.000 0.465 49 V N 3.697 123.591 119.914 -0.034 0.000 2.383 49 V HA 0.565 4.687 4.120 0.003 0.000 0.275 49 V C -0.182 175.900 176.094 -0.020 0.000 1.036 49 V CA -0.112 62.179 62.300 -0.016 0.000 0.889 49 V CB 0.366 32.176 31.823 -0.022 0.000 0.985 49 V HN 0.892 nan 8.190 nan 0.000 0.459 50 L N 4.980 126.232 121.223 0.050 0.000 2.415 50 L HA 0.901 5.243 4.340 0.003 0.000 0.256 50 L C -0.639 176.336 176.870 0.175 0.000 1.010 50 L CA -0.783 54.089 54.840 0.053 0.000 0.826 50 L CB 2.128 44.190 42.059 0.005 0.000 1.405 50 L HN 0.603 nan 8.230 nan 0.000 0.410 51 I N -1.872 118.780 120.570 0.136 0.000 3.108 51 I HA 0.771 4.943 4.170 0.003 0.000 0.312 51 I C -1.052 175.149 176.117 0.140 0.000 1.095 51 I CA -0.929 60.511 61.300 0.233 0.000 1.000 51 I CB 2.352 40.437 38.000 0.140 0.000 1.229 51 I HN 0.675 nan 8.210 nan 0.000 0.454 52 K N 0.974 121.493 120.400 0.197 0.000 2.443 52 K HA 0.453 4.775 4.320 0.003 0.000 0.251 52 K C -1.532 175.113 176.600 0.075 0.000 0.972 52 K CA -0.808 55.514 56.287 0.058 0.000 0.833 52 K CB 2.257 34.709 32.500 -0.080 0.000 1.317 52 K HN 0.647 nan 8.250 nan 0.000 0.441 53 D N 0.530 120.945 120.400 0.024 0.000 2.437 53 D HA 0.007 4.649 4.640 0.003 0.000 0.259 53 D C 0.853 177.167 176.300 0.024 0.000 1.118 53 D CA -0.279 53.735 54.000 0.024 0.000 1.017 53 D CB 1.350 42.153 40.800 0.005 0.000 1.120 53 D HN 0.654 nan 8.370 nan 0.000 0.541 54 E N -0.065 120.150 120.200 0.024 0.000 2.160 54 E HA -0.223 4.129 4.350 0.003 0.000 0.195 54 E C 0.911 177.516 176.600 0.008 0.000 0.991 54 E CA 1.165 57.579 56.400 0.024 0.000 0.810 54 E CB 0.100 29.812 29.700 0.020 0.000 0.742 54 E HN 0.540 nan 8.360 nan 0.000 0.466 55 E N -0.933 119.266 120.200 -0.002 0.000 2.482 55 E HA 0.018 4.370 4.350 0.003 0.000 0.196 55 E C 1.119 177.704 176.600 -0.026 0.000 1.047 55 E CA 0.390 56.783 56.400 -0.012 0.000 0.869 55 E CB 0.255 29.948 29.700 -0.012 0.000 0.836 55 E HN 0.475 nan 8.360 nan 0.000 0.520 56 G N 1.927 110.706 108.800 -0.036 0.000 2.144 56 G HA2 -0.271 3.691 3.960 0.003 0.000 0.218 56 G HA3 -0.271 3.691 3.960 0.003 0.000 0.218 56 G C -0.044 174.806 174.900 -0.083 0.000 0.988 56 G CA -0.265 44.791 45.100 -0.073 0.000 0.659 56 G HN 0.132 nan 8.290 nan 0.000 0.522 57 K N 0.854 121.221 120.400 -0.055 0.000 2.368 57 K HA 0.407 4.729 4.320 0.003 0.000 0.282 57 K C 0.211 176.774 176.600 -0.062 0.000 1.035 57 K CA 0.081 56.337 56.287 -0.052 0.000 0.973 57 K CB 0.829 33.310 32.500 -0.033 0.000 0.957 57 K HN 0.406 nan 8.250 nan 0.000 0.474 58 E N 2.114 122.270 120.200 -0.074 0.000 2.216 58 E HA 0.237 4.589 4.350 0.003 0.000 0.279 58 E C -0.845 175.724 176.600 -0.052 0.000 0.997 58 E CA -0.745 55.609 56.400 -0.077 0.000 0.817 58 E CB 1.180 30.814 29.700 -0.111 0.000 1.096 58 E HN 0.267 nan 8.360 nan 0.000 0.393 59 M N 3.976 123.553 119.600 -0.039 0.000 2.253 59 M HA 0.408 4.890 4.480 0.003 0.000 0.314 59 M C -1.844 174.422 176.300 -0.056 0.000 1.019 59 M CA -0.316 54.959 55.300 -0.041 0.000 0.932 59 M CB 0.979 33.564 32.600 -0.026 0.000 1.606 59 M HN 0.443 nan 8.290 nan 0.000 0.430 60 I N 6.534 127.046 120.570 -0.097 0.000 2.337 60 I HA 0.121 4.293 4.170 0.003 0.000 0.291 60 I C 0.653 176.673 176.117 -0.162 0.000 1.046 60 I CA -0.197 61.007 61.300 -0.160 0.000 1.324 60 I CB 0.857 38.688 38.000 -0.282 0.000 1.409 60 I HN 0.849 nan 8.210 nan 0.000 0.494 61 L N 4.072 125.220 121.223 -0.124 0.000 2.162 61 L HA 0.071 4.413 4.340 0.003 0.000 0.205 61 L C 0.906 177.699 176.870 -0.129 0.000 1.086 61 L CA 0.873 55.655 54.840 -0.096 0.000 0.778 61 L CB -0.026 42.004 42.059 -0.048 0.000 0.928 61 L HN 0.679 nan 8.230 nan 0.000 0.446 62 S N -2.547 113.042 115.700 -0.185 0.000 2.614 62 S HA 0.377 4.849 4.470 0.003 0.000 0.280 62 S C -1.815 172.666 174.600 -0.199 0.000 1.111 62 S CA -0.690 57.401 58.200 -0.181 0.000 0.847 62 S CB 0.691 63.855 63.200 -0.059 0.000 1.079 62 S HN -0.022 nan 8.310 nan 0.000 0.452 63 Y N 2.244 122.536 120.300 -0.013 0.000 2.330 63 Y HA 0.657 5.209 4.550 0.003 0.000 0.336 63 Y C 0.186 176.073 175.900 -0.023 0.000 1.036 63 Y CA -0.650 57.438 58.100 -0.021 0.000 1.125 63 Y CB 1.160 39.607 38.460 -0.021 0.000 1.194 63 Y HN 0.530 nan 8.280 nan 0.000 0.469 64 L N 4.054 125.356 121.223 0.132 0.000 2.342 64 L HA 0.572 4.914 4.340 0.003 0.000 0.271 64 L C -0.311 176.565 176.870 0.011 0.000 1.008 64 L CA -0.765 54.105 54.840 0.049 0.000 0.818 64 L CB 1.662 43.730 42.059 0.014 0.000 1.296 64 L HN 0.673 nan 8.230 nan 0.000 0.427 65 N N 0.164 118.849 118.700 -0.025 0.000 3.091 65 N HA 0.193 4.934 4.740 0.003 0.000 0.329 65 N C -1.129 174.311 175.510 -0.117 0.000 1.430 65 N CA -0.796 52.219 53.050 -0.058 0.000 0.755 65 N CB 1.034 39.499 38.487 -0.037 0.000 1.626 65 N HN 0.523 nan 8.380 nan 0.000 0.614 66 Q N 0.046 119.780 119.800 -0.110 0.000 2.269 66 Q HA 0.208 4.550 4.340 0.003 0.000 0.300 66 Q C 0.610 176.498 176.000 -0.186 0.000 1.070 66 Q CA 1.321 57.033 55.803 -0.152 0.000 0.957 66 Q CB -0.269 28.422 28.738 -0.078 0.000 1.131 66 Q HN 0.854 nan 8.270 nan 0.000 0.377 67 G N 3.430 111.997 108.800 -0.389 0.000 2.179 67 G HA2 -0.171 3.791 3.960 0.003 0.000 0.220 67 G HA3 -0.171 3.791 3.960 0.003 0.000 0.220 67 G C -0.480 174.186 174.900 -0.389 0.000 0.990 67 G CA -0.018 44.880 45.100 -0.337 0.000 0.646 67 G HN 0.678 nan 8.290 nan 0.000 0.517 68 D N -0.093 120.043 120.400 -0.440 0.000 2.193 68 D HA 0.632 5.273 4.640 0.003 0.000 0.249 68 D C 0.126 176.251 176.300 -0.291 0.000 1.034 68 D CA -0.206 53.661 54.000 -0.221 0.000 0.902 68 D CB 0.988 41.738 40.800 -0.084 0.000 1.182 68 D HN 0.005 nan 8.370 nan 0.000 0.436 69 F N 0.860 120.851 119.950 0.067 0.000 2.370 69 F HA 0.464 4.993 4.527 0.003 0.000 0.324 69 F C 0.746 176.588 175.800 0.071 0.000 1.116 69 F CA -0.300 57.784 58.000 0.139 0.000 1.123 69 F CB 0.819 39.888 39.000 0.115 0.000 1.238 69 F HN 0.038 nan 8.300 nan 0.000 0.536 70 I N -0.052 120.701 120.570 0.305 0.000 2.894 70 I HA 0.462 4.634 4.170 0.003 0.000 0.302 70 I C 0.318 176.580 176.117 0.242 0.000 1.188 70 I CA -1.182 60.224 61.300 0.177 0.000 1.014 70 I CB 2.009 40.037 38.000 0.047 0.000 1.242 70 I HN 0.659 nan 8.210 nan 0.000 0.430 71 G N 3.074 111.969 108.800 0.159 0.000 2.273 71 G HA2 -0.223 3.739 3.960 0.003 0.000 0.280 71 G HA3 -0.223 3.739 3.960 0.003 0.000 0.280 71 G C 0.635 175.678 174.900 0.238 0.000 1.047 71 G CA 0.679 45.902 45.100 0.204 0.000 0.869 71 G HN 0.905 nan 8.290 nan 0.000 0.502 72 E N -0.413 119.872 120.200 0.141 0.000 2.452 72 E HA 0.093 4.445 4.350 0.003 0.000 0.197 72 E C 2.287 178.869 176.600 -0.029 0.000 1.022 72 E CA 0.144 56.559 56.400 0.024 0.000 0.890 72 E CB -0.342 29.345 29.700 -0.023 0.000 0.918 72 E HN 0.559 nan 8.360 nan 0.000 0.496 73 L N 0.670 121.928 121.223 0.057 0.000 2.362 73 L HA 0.058 4.400 4.340 0.003 0.000 0.219 73 L C 2.173 179.057 176.870 0.023 0.000 1.134 73 L CA 1.232 56.115 54.840 0.071 0.000 0.807 73 L CB -0.313 41.785 42.059 0.066 0.000 0.927 73 L HN 0.226 nan 8.230 nan 0.000 0.447 74 G N -0.604 108.184 108.800 -0.019 0.000 3.088 74 G HA2 -0.028 3.934 3.960 0.003 0.000 0.217 74 G HA3 -0.028 3.934 3.960 0.003 0.000 0.217 74 G C 1.405 176.020 174.900 -0.476 0.000 1.159 74 G CA -0.245 44.823 45.100 -0.052 0.000 0.760 74 G HN 0.160 nan 8.290 nan 0.000 0.550 75 L N -0.115 120.531 121.223 -0.962 0.000 2.079 75 L HA 0.116 4.458 4.340 0.003 0.000 0.210 75 L C 1.932 178.187 176.870 -1.024 0.000 1.081 75 L CA 1.750 55.654 54.840 -1.560 0.000 0.752 75 L CB -0.443 40.671 42.059 -1.574 0.000 0.896 75 L HN 0.207 nan 8.230 nan 0.000 0.433 76 F N -0.498 119.293 119.950 -0.265 0.000 2.789 76 F HA 0.247 4.776 4.527 0.003 0.000 0.300 76 F C 0.869 176.609 175.800 -0.100 0.000 1.132 76 F CA 0.097 58.008 58.000 -0.147 0.000 1.404 76 F CB -0.157 38.779 39.000 -0.106 0.000 1.114 76 F HN 0.164 nan 8.300 nan 0.000 0.584 77 E N 1.324 121.523 120.200 -0.001 0.000 2.313 77 E HA 0.149 4.501 4.350 0.003 0.000 0.280 77 E C -0.870 175.727 176.600 -0.004 0.000 0.898 77 E CA -0.549 55.860 56.400 0.015 0.000 0.803 77 E CB 1.282 31.006 29.700 0.039 0.000 1.286 77 E HN 0.358 nan 8.360 nan 0.000 0.401 78 E N 2.198 122.403 120.200 0.008 0.000 2.409 78 E HA 0.342 4.694 4.350 0.003 0.000 0.257 78 E C 0.738 177.358 176.600 0.033 0.000 1.150 78 E CA 0.068 56.486 56.400 0.030 0.000 0.942 78 E CB 0.556 30.276 29.700 0.034 0.000 0.979 78 E HN 0.788 nan 8.360 nan 0.000 0.447 79 G N 0.828 109.654 108.800 0.044 0.000 2.143 79 G HA2 -0.305 3.657 3.960 0.003 0.000 0.248 79 G HA3 -0.305 3.657 3.960 0.003 0.000 0.248 79 G C -0.023 174.895 174.900 0.030 0.000 0.991 79 G CA 0.426 45.546 45.100 0.032 0.000 0.689 79 G HN 0.508 nan 8.290 nan 0.000 0.522 80 Q N -0.181 119.644 119.800 0.041 0.000 2.193 80 Q HA 0.605 4.947 4.340 0.003 0.000 0.246 80 Q C 0.089 176.109 176.000 0.033 0.000 0.959 80 Q CA -0.461 55.362 55.803 0.033 0.000 0.904 80 Q CB 1.136 29.896 28.738 0.036 0.000 1.238 80 Q HN 0.597 nan 8.270 nan 0.000 0.469 81 E N 0.882 121.088 120.200 0.010 0.000 2.235 81 E HA 0.358 4.710 4.350 0.003 0.000 0.265 81 E C -0.844 175.741 176.600 -0.025 0.000 0.940 81 E CA -1.087 55.306 56.400 -0.012 0.000 0.819 81 E CB 1.214 30.892 29.700 -0.037 0.000 1.206 81 E HN 0.193 nan 8.360 nan 0.000 0.409 82 R N 1.121 121.591 120.500 -0.050 0.000 2.538 82 R HA -0.010 4.332 4.340 0.003 0.000 0.282 82 R C 0.898 177.121 176.300 -0.129 0.000 1.009 82 R CA 0.162 56.217 56.100 -0.076 0.000 1.063 82 R CB 0.079 30.309 30.300 -0.116 0.000 0.945 82 R HN 0.699 nan 8.270 nan 0.000 0.414 83 S N 0.481 116.127 115.700 -0.089 0.000 2.593 83 S HA 0.262 4.734 4.470 0.003 0.000 0.217 83 S C 0.657 175.188 174.600 -0.114 0.000 0.966 83 S CA 0.221 58.368 58.200 -0.089 0.000 0.914 83 S CB 0.338 63.517 63.200 -0.036 0.000 0.776 83 S HN 0.742 nan 8.310 nan 0.000 0.523 84 A N -0.199 122.528 122.820 -0.156 0.000 2.564 84 A HA 0.564 4.886 4.320 0.003 0.000 0.291 84 A C -1.769 175.727 177.584 -0.148 0.000 1.102 84 A CA -0.920 51.054 52.037 -0.105 0.000 0.660 84 A CB 0.193 19.197 19.000 0.007 0.000 1.283 84 A HN 0.382 nan 8.150 nan 0.000 0.430 85 W N 0.857 122.126 121.300 -0.052 0.000 2.417 85 W HA 0.563 5.225 4.660 0.003 0.000 0.317 85 W C -1.025 175.427 176.519 -0.113 0.000 1.121 85 W CA -0.323 56.970 57.345 -0.087 0.000 1.208 85 W CB 1.913 31.332 29.460 -0.069 0.000 1.253 85 W HN 0.471 nan 8.180 nan 0.000 0.533 86 V N 4.525 124.468 119.914 0.048 0.000 2.444 86 V HA 0.423 4.545 4.120 0.003 0.000 0.294 86 V C -0.016 176.032 176.094 -0.077 0.000 1.022 86 V CA -0.931 61.341 62.300 -0.046 0.000 0.850 86 V CB 1.683 33.420 31.823 -0.144 0.000 0.992 86 V HN 0.458 nan 8.190 nan 0.000 0.426 87 R N 3.813 124.286 120.500 -0.044 0.000 2.534 87 R HA 0.765 5.107 4.340 0.003 0.000 0.301 87 R C -0.110 176.165 176.300 -0.041 0.000 0.961 87 R CA -0.495 55.577 56.100 -0.048 0.000 0.871 87 R CB 1.744 32.030 30.300 -0.024 0.000 1.170 87 R HN 0.802 nan 8.270 nan 0.000 0.446 88 A N 3.660 126.448 122.820 -0.053 0.000 2.520 88 A HA 0.055 4.377 4.320 0.003 0.000 0.245 88 A C 0.618 178.198 177.584 -0.006 0.000 1.072 88 A CA 0.101 52.117 52.037 -0.036 0.000 0.761 88 A CB 0.385 19.375 19.000 -0.016 0.000 1.004 88 A HN 0.971 nan 8.150 nan 0.000 0.499 89 K N 0.784 121.182 120.400 -0.004 0.000 2.352 89 K HA 0.073 4.395 4.320 0.003 0.000 0.194 89 K C 0.386 176.976 176.600 -0.016 0.000 1.038 89 K CA 1.292 57.578 56.287 -0.002 0.000 1.023 89 K CB 0.187 32.683 32.500 -0.008 0.000 0.840 89 K HN 0.935 nan 8.250 nan 0.000 0.519 90 T N -3.516 111.030 114.554 -0.013 0.000 2.762 90 T HA 0.591 4.943 4.350 0.003 0.000 0.301 90 T C -0.773 173.932 174.700 0.008 0.000 1.299 90 T CA -0.891 61.204 62.100 -0.009 0.000 1.005 90 T CB 1.167 70.022 68.868 -0.021 0.000 1.377 90 T HN 0.008 nan 8.240 nan 0.000 0.504 91 A N -0.100 122.731 122.820 0.017 0.000 2.483 91 A HA 0.553 4.875 4.320 0.003 0.000 0.238 91 A C 0.329 177.938 177.584 0.042 0.000 1.070 91 A CA -0.374 51.686 52.037 0.039 0.000 0.770 91 A CB -0.878 18.142 19.000 0.033 0.000 1.008 91 A HN 1.036 nan 8.150 nan 0.000 0.497 92 C N 0.615 119.963 119.300 0.079 0.000 2.889 92 C HA 0.648 5.110 4.460 0.003 0.000 0.307 92 C C -0.314 174.757 174.990 0.136 0.000 1.251 92 C CA -0.672 58.390 59.018 0.073 0.000 1.593 92 C CB 1.681 29.435 27.740 0.024 0.000 2.104 92 C HN 0.889 nan 8.230 nan 0.000 0.476 93 E N 1.103 121.366 120.200 0.106 0.000 2.182 93 E HA 0.539 4.891 4.350 0.003 0.000 0.258 93 E C -1.466 175.222 176.600 0.146 0.000 0.879 93 E CA -0.270 56.216 56.400 0.142 0.000 0.754 93 E CB 1.838 31.592 29.700 0.091 0.000 1.162 93 E HN 0.392 nan 8.360 nan 0.000 0.419 94 V N 2.000 122.062 119.914 0.246 0.000 2.487 94 V HA 0.537 4.659 4.120 0.003 0.000 0.298 94 V C 0.059 176.327 176.094 0.291 0.000 1.028 94 V CA -0.875 61.562 62.300 0.229 0.000 0.860 94 V CB 1.544 33.463 31.823 0.161 0.000 0.991 94 V HN 0.767 nan 8.190 nan 0.000 0.427 95 A N 4.532 127.500 122.820 0.246 0.000 2.327 95 A HA 0.753 5.075 4.320 0.003 0.000 0.283 95 A C 0.047 177.721 177.584 0.150 0.000 1.127 95 A CA -0.369 51.776 52.037 0.180 0.000 0.810 95 A CB 0.449 19.518 19.000 0.114 0.000 1.066 95 A HN 1.011 nan 8.150 nan 0.000 0.492 96 E N 1.513 121.731 120.200 0.031 0.000 2.340 96 E HA 0.769 5.121 4.350 0.003 0.000 0.273 96 E C -1.443 175.078 176.600 -0.132 0.000 0.891 96 E CA -0.704 55.595 56.400 -0.167 0.000 0.757 96 E CB 1.831 31.329 29.700 -0.337 0.000 1.231 96 E HN 0.634 nan 8.360 nan 0.000 0.439 97 I N 1.527 121.999 120.570 -0.164 0.000 2.841 97 I HA 0.298 4.470 4.170 0.003 0.000 0.298 97 I C -0.841 175.215 176.117 -0.101 0.000 1.304 97 I CA -0.683 60.586 61.300 -0.053 0.000 1.019 97 I CB 2.372 40.437 38.000 0.108 0.000 1.282 97 I HN 0.879 nan 8.210 nan 0.000 0.432 98 S N 4.857 120.526 115.700 -0.052 0.000 2.585 98 S HA 0.182 4.654 4.470 0.003 0.000 0.273 98 S C 0.719 175.364 174.600 0.075 0.000 1.339 98 S CA -0.155 58.001 58.200 -0.074 0.000 1.028 98 S CB 0.710 63.893 63.200 -0.028 0.000 0.906 98 S HN 0.593 nan 8.310 nan 0.000 0.528 99 Y N 1.273 121.560 120.300 -0.021 0.000 2.145 99 Y HA 0.000 4.552 4.550 0.003 0.000 0.286 99 Y C 2.525 178.449 175.900 0.040 0.000 1.145 99 Y CA 1.127 59.224 58.100 -0.005 0.000 1.148 99 Y CB -0.757 37.668 38.460 -0.059 0.000 0.981 99 Y HN 0.647 nan 8.280 nan 0.000 0.507 100 K N 1.289 121.801 120.400 0.188 0.000 2.103 100 K HA -0.229 4.093 4.320 0.003 0.000 0.207 100 K C 2.088 178.740 176.600 0.086 0.000 1.048 100 K CA 1.719 58.068 56.287 0.105 0.000 0.930 100 K CB -0.256 32.285 32.500 0.068 0.000 0.716 100 K HN 0.380 nan 8.250 nan 0.000 0.444 101 K N -0.879 119.579 120.400 0.097 0.000 2.116 101 K HA -0.102 4.220 4.320 0.003 0.000 0.203 101 K C 2.143 178.792 176.600 0.081 0.000 1.052 101 K CA 0.759 57.085 56.287 0.065 0.000 0.952 101 K CB -0.293 32.242 32.500 0.058 0.000 0.729 101 K HN 0.024 nan 8.250 nan 0.000 0.446 102 F N 2.154 122.111 119.950 0.013 0.000 2.216 102 F HA -0.067 4.461 4.527 0.003 0.000 0.300 102 F C 1.941 177.726 175.800 -0.024 0.000 1.085 102 F CA 1.346 59.349 58.000 0.005 0.000 1.326 102 F CB 0.043 39.064 39.000 0.035 0.000 1.027 102 F HN -0.037 nan 8.300 nan 0.000 0.497 103 R N -0.171 120.347 120.500 0.031 0.000 2.120 103 R HA -0.165 4.176 4.340 0.003 0.000 0.234 103 R C 2.175 178.416 176.300 -0.098 0.000 1.123 103 R CA 1.658 57.724 56.100 -0.056 0.000 0.975 103 R CB -0.403 29.899 30.300 0.003 0.000 0.866 103 R HN 0.471 nan 8.270 nan 0.000 0.446 104 Q N 0.366 120.122 119.800 -0.074 0.000 2.083 104 Q HA -0.064 4.278 4.340 0.003 0.000 0.198 104 Q C 2.187 178.137 176.000 -0.084 0.000 0.969 104 Q CA 0.968 56.734 55.803 -0.062 0.000 0.838 104 Q CB -0.014 28.700 28.738 -0.039 0.000 0.900 104 Q HN 0.363 nan 8.270 nan 0.000 0.436 105 L N 0.560 121.686 121.223 -0.161 0.000 2.191 105 L HA -0.179 4.163 4.340 0.003 0.000 0.212 105 L C 2.188 179.011 176.870 -0.078 0.000 1.103 105 L CA 0.424 55.208 54.840 -0.094 0.000 0.769 105 L CB -0.425 41.447 42.059 -0.312 0.000 0.908 105 L HN 0.278 nan 8.230 nan 0.000 0.438 106 I N -0.354 120.051 120.570 -0.276 0.000 2.179 106 I HA -0.239 3.933 4.170 0.003 0.000 0.242 106 I C 2.646 178.704 176.117 -0.098 0.000 1.088 106 I CA 1.326 62.490 61.300 -0.227 0.000 1.357 106 I CB -1.171 36.696 38.000 -0.222 0.000 1.051 106 I HN 0.349 nan 8.210 nan 0.000 0.409 107 Q N 0.124 119.881 119.800 -0.072 0.000 2.181 107 Q HA -0.136 4.206 4.340 0.003 0.000 0.205 107 Q C 2.430 178.408 176.000 -0.037 0.000 0.980 107 Q CA 1.259 57.036 55.803 -0.043 0.000 0.862 107 Q CB -0.890 27.830 28.738 -0.030 0.000 0.905 107 Q HN 0.495 nan 8.270 nan 0.000 0.429 108 V N 0.061 119.966 119.914 -0.015 0.000 2.649 108 V HA 0.045 4.167 4.120 0.003 0.000 0.248 108 V C 0.404 176.414 176.094 -0.140 0.000 1.054 108 V CA 1.265 63.543 62.300 -0.037 0.000 1.073 108 V CB 0.073 31.929 31.823 0.055 0.000 0.699 108 V HN 0.408 nan 8.190 nan 0.000 0.463 109 N N -0.593 118.028 118.700 -0.132 0.000 2.701 109 N HA 0.326 5.068 4.740 0.003 0.000 0.258 109 N C -2.540 172.915 175.510 -0.092 0.000 1.262 109 N CA -0.935 51.991 53.050 -0.207 0.000 0.780 109 N CB 1.932 40.107 38.487 -0.521 0.000 1.380 109 N HN 0.014 nan 8.380 nan 0.000 0.548 110 P HA -0.138 nan 4.420 nan 0.000 0.220 110 P C 0.693 177.975 177.300 -0.030 0.000 1.144 110 P CA 0.950 64.017 63.100 -0.053 0.000 0.800 110 P CB 0.257 31.930 31.700 -0.046 0.000 0.772 111 D N -0.776 119.609 120.400 -0.025 0.000 2.182 111 D HA -0.181 4.460 4.640 0.003 0.000 0.201 111 D C 1.623 177.954 176.300 0.051 0.000 0.986 111 D CA 0.752 54.758 54.000 0.011 0.000 0.847 111 D CB -0.629 40.175 40.800 0.006 0.000 0.942 111 D HN 0.002 nan 8.370 nan 0.000 0.467 112 I N -0.162 120.448 120.570 0.067 0.000 2.439 112 I HA -0.081 4.091 4.170 0.003 0.000 0.251 112 I C 1.861 177.994 176.117 0.027 0.000 1.139 112 I CA 0.681 62.033 61.300 0.087 0.000 1.438 112 I CB -0.234 37.835 38.000 0.116 0.000 1.085 112 I HN 0.120 nan 8.210 nan 0.000 0.427 113 L N -0.358 120.856 121.223 -0.014 0.000 2.179 113 L HA -0.035 4.307 4.340 0.003 0.000 0.208 113 L C 2.179 179.062 176.870 0.021 0.000 1.096 113 L CA 1.621 56.472 54.840 0.019 0.000 0.779 113 L CB -0.558 41.510 42.059 0.014 0.000 0.922 113 L HN 0.134 nan 8.230 nan 0.000 0.443 114 M N -0.622 118.991 119.600 0.021 0.000 2.117 114 M HA -0.179 4.303 4.480 0.003 0.000 0.262 114 M C 2.422 178.754 176.300 0.053 0.000 1.065 114 M CA 1.578 56.895 55.300 0.028 0.000 1.114 114 M CB -0.955 31.661 32.600 0.026 0.000 1.361 114 M HN 0.282 nan 8.290 nan 0.000 0.408 115 R N -0.055 120.497 120.500 0.087 0.000 2.073 115 R HA -0.159 4.183 4.340 0.003 0.000 0.234 115 R C 2.191 178.595 176.300 0.172 0.000 1.134 115 R CA 1.183 57.386 56.100 0.171 0.000 0.952 115 R CB -0.704 29.763 30.300 0.279 0.000 0.850 115 R HN 0.213 nan 8.270 nan 0.000 0.433 116 L N 0.725 121.922 121.223 -0.045 0.000 2.012 116 L HA -0.143 4.199 4.340 0.003 0.000 0.210 116 L C 1.893 178.744 176.870 -0.033 0.000 1.073 116 L CA 1.918 56.575 54.840 -0.305 0.000 0.748 116 L CB -0.625 41.005 42.059 -0.716 0.000 0.891 116 L HN 0.005 nan 8.230 nan 0.000 0.431 117 S N 0.139 115.840 115.700 0.002 0.000 2.368 117 S HA -0.141 4.331 4.470 0.003 0.000 0.225 117 S C 2.132 176.750 174.600 0.029 0.000 1.030 117 S CA 1.093 59.302 58.200 0.015 0.000 0.999 117 S CB -0.755 62.441 63.200 -0.007 0.000 0.844 117 S HN 0.710 nan 8.310 nan 0.000 0.459 118 A N 1.479 124.329 122.820 0.051 0.000 1.917 118 A HA -0.239 4.083 4.320 0.003 0.000 0.219 118 A C 2.122 179.751 177.584 0.075 0.000 1.182 118 A CA 1.687 53.760 52.037 0.061 0.000 0.633 118 A CB -0.676 18.372 19.000 0.081 0.000 0.819 118 A HN 0.565 nan 8.150 nan 0.000 0.448 119 Q N -1.238 118.629 119.800 0.111 0.000 2.119 119 Q HA -0.067 4.275 4.340 0.003 0.000 0.201 119 Q C 2.223 178.274 176.000 0.084 0.000 0.972 119 Q CA 1.446 57.323 55.803 0.122 0.000 0.847 119 Q CB -0.230 28.631 28.738 0.205 0.000 0.903 119 Q HN 0.710 nan 8.270 nan 0.000 0.433 120 M N -0.126 119.515 119.600 0.068 0.000 2.159 120 M HA -0.169 4.313 4.480 0.003 0.000 0.263 120 M C 2.335 178.650 176.300 0.024 0.000 1.063 120 M CA 1.351 56.678 55.300 0.045 0.000 1.110 120 M CB -0.321 32.297 32.600 0.030 0.000 1.374 120 M HN 0.259 nan 8.290 nan 0.000 0.411 121 A N 0.505 123.336 122.820 0.019 0.000 1.858 121 A HA -0.229 4.093 4.320 0.003 0.000 0.216 121 A C 2.071 179.666 177.584 0.018 0.000 1.190 121 A CA 2.114 54.157 52.037 0.010 0.000 0.617 121 A CB -0.686 18.319 19.000 0.008 0.000 0.827 121 A HN 0.387 nan 8.150 nan 0.000 0.443 122 R N 0.200 120.718 120.500 0.031 0.000 2.103 122 R HA -0.118 4.224 4.340 0.003 0.000 0.242 122 R C 2.180 178.496 176.300 0.028 0.000 1.142 122 R CA 2.102 58.221 56.100 0.032 0.000 0.960 122 R CB -0.576 29.750 30.300 0.044 0.000 0.858 122 R HN 0.585 nan 8.270 nan 0.000 0.439 123 R N -0.360 120.159 120.500 0.032 0.000 2.096 123 R HA -0.093 4.248 4.340 0.003 0.000 0.235 123 R C 2.142 178.451 176.300 0.014 0.000 1.127 123 R CA 1.301 57.416 56.100 0.025 0.000 0.968 123 R CB -0.560 29.760 30.300 0.033 0.000 0.861 123 R HN 0.184 nan 8.270 nan 0.000 0.440 124 L N 1.451 122.681 121.223 0.011 0.000 2.093 124 L HA -0.162 4.180 4.340 0.003 0.000 0.208 124 L C 1.978 178.851 176.870 0.004 0.000 1.085 124 L CA 1.742 56.584 54.840 0.003 0.000 0.755 124 L CB -0.359 41.698 42.059 -0.003 0.000 0.904 124 L HN 0.134 nan 8.230 nan 0.000 0.435 125 Q N -1.384 118.421 119.800 0.008 0.000 2.046 125 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 125 Q C 2.152 178.158 176.000 0.010 0.000 0.975 125 Q CA 1.843 57.652 55.803 0.010 0.000 0.836 125 Q CB -0.322 28.424 28.738 0.013 0.000 0.896 125 Q HN 0.433 nan 8.270 nan 0.000 0.428 126 V N 0.606 120.526 119.914 0.010 0.000 2.358 126 V HA -0.208 3.914 4.120 0.003 0.000 0.246 126 V C 2.100 178.193 176.094 -0.002 0.000 1.047 126 V CA 2.076 64.380 62.300 0.006 0.000 1.035 126 V CB -0.705 31.123 31.823 0.008 0.000 0.658 126 V HN 0.410 nan 8.190 nan 0.000 0.452 127 T N -0.635 113.916 114.554 -0.004 0.000 2.962 127 T HA -0.119 4.233 4.350 0.003 0.000 0.270 127 T C 2.092 176.784 174.700 -0.013 0.000 1.088 127 T CA 1.483 63.575 62.100 -0.013 0.000 1.127 127 T CB -0.125 68.736 68.868 -0.011 0.000 0.883 127 T HN 0.438 nan 8.240 nan 0.000 0.493 128 S N 1.038 116.735 115.700 -0.005 0.000 2.395 128 S HA -0.022 4.450 4.470 0.003 0.000 0.225 128 S C 2.069 176.670 174.600 0.002 0.000 1.027 128 S CA 0.650 58.848 58.200 -0.003 0.000 0.965 128 S CB -0.087 63.116 63.200 0.006 0.000 0.812 128 S HN 0.567 nan 8.310 nan 0.000 0.482 129 E N 1.026 121.233 120.200 0.010 0.000 2.150 129 E HA -0.109 4.243 4.350 0.003 0.000 0.193 129 E C 1.999 178.602 176.600 0.006 0.000 0.985 129 E CA 0.625 57.039 56.400 0.023 0.000 0.814 129 E CB -0.049 29.665 29.700 0.023 0.000 0.752 129 E HN 0.358 nan 8.360 nan 0.000 0.466 130 K N 0.813 121.206 120.400 -0.012 0.000 2.057 130 K HA -0.136 4.186 4.320 0.003 0.000 0.207 130 K C 2.115 178.686 176.600 -0.048 0.000 1.049 130 K CA 0.905 57.176 56.287 -0.027 0.000 0.931 130 K CB 0.073 32.553 32.500 -0.033 0.000 0.714 130 K HN -0.055 nan 8.250 nan 0.000 0.440 131 V N 0.569 120.449 119.914 -0.056 0.000 2.287 131 V HA -0.234 3.888 4.120 0.003 0.000 0.248 131 V C 2.368 178.362 176.094 -0.167 0.000 1.053 131 V CA 2.227 64.468 62.300 -0.098 0.000 1.027 131 V CB -1.042 30.731 31.823 -0.083 0.000 0.646 131 V HN 0.589 nan 8.190 nan 0.000 0.447 132 G N 0.327 109.057 108.800 -0.116 0.000 2.476 132 G HA2 -0.307 3.654 3.960 0.003 0.000 0.218 132 G HA3 -0.307 3.654 3.960 0.003 0.000 0.218 132 G C 1.417 176.253 174.900 -0.106 0.000 1.164 132 G CA 1.146 46.163 45.100 -0.137 0.000 0.768 132 G HN 0.538 nan 8.290 nan 0.000 0.560 133 N N 0.618 119.311 118.700 -0.011 0.000 2.069 133 N HA -0.055 4.687 4.740 0.003 0.000 0.191 133 N C 2.269 177.753 175.510 -0.043 0.000 1.031 133 N CA 0.791 53.850 53.050 0.014 0.000 0.852 133 N CB -0.532 37.961 38.487 0.010 0.000 1.018 133 N HN 0.307 nan 8.380 nan 0.000 0.423 134 L N 0.398 121.567 121.223 -0.090 0.000 2.131 134 L HA -0.088 4.254 4.340 0.003 0.000 0.210 134 L C 2.232 179.011 176.870 -0.151 0.000 1.092 134 L CA 1.030 55.812 54.840 -0.098 0.000 0.759 134 L CB -0.288 41.716 42.059 -0.091 0.000 0.903 134 L HN 0.151 nan 8.230 nan 0.000 0.435 135 A N -0.952 121.685 122.820 -0.304 0.000 1.975 135 A HA -0.028 4.294 4.320 0.003 0.000 0.215 135 A C 1.702 179.057 177.584 -0.382 0.000 1.170 135 A CA 0.948 52.709 52.037 -0.461 0.000 0.656 135 A CB -0.249 18.262 19.000 -0.814 0.000 0.821 135 A HN 0.338 nan 8.150 nan 0.000 0.449 136 F N -0.672 119.275 119.950 -0.005 0.000 2.694 136 F HA 0.418 4.947 4.527 0.003 0.000 0.292 136 F C 0.542 176.339 175.800 -0.004 0.000 1.121 136 F CA -0.417 57.580 58.000 -0.004 0.000 1.352 136 F CB -0.136 38.861 39.000 -0.005 0.000 1.107 136 F HN -0.080 nan 8.300 nan 0.000 0.597 137 L N 1.148 122.459 121.223 0.148 0.000 2.331 137 L HA 0.348 4.690 4.340 0.003 0.000 0.275 137 L C -0.287 176.611 176.870 0.046 0.000 1.022 137 L CA -1.220 53.673 54.840 0.088 0.000 0.812 137 L CB 1.051 43.151 42.059 0.069 0.000 1.257 137 L HN 0.012 nan 8.230 nan 0.000 0.435 138 D N 0.728 121.151 120.400 0.038 0.000 2.383 138 D HA 0.008 4.650 4.640 0.003 0.000 0.248 138 D C 0.899 177.208 176.300 0.015 0.000 1.170 138 D CA -0.569 53.444 54.000 0.023 0.000 0.977 138 D CB 1.132 41.945 40.800 0.021 0.000 1.120 138 D HN 0.199 nan 8.370 nan 0.000 0.481 139 V N 0.633 120.552 119.914 0.009 0.000 2.469 139 V HA -0.266 3.856 4.120 0.003 0.000 0.251 139 V C 1.898 177.996 176.094 0.007 0.000 1.064 139 V CA 2.710 65.012 62.300 0.005 0.000 1.066 139 V CB -0.737 31.087 31.823 0.002 0.000 0.667 139 V HN 0.756 nan 8.190 nan 0.000 0.461 140 T N -0.027 114.533 114.554 0.010 0.000 2.737 140 T HA -0.046 4.306 4.350 0.003 0.000 0.265 140 T C 1.718 176.424 174.700 0.012 0.000 1.038 140 T CA 1.403 63.509 62.100 0.010 0.000 1.144 140 T CB -0.719 68.155 68.868 0.011 0.000 0.866 140 T HN 0.654 nan 8.240 nan 0.000 0.434 141 G N 1.005 109.814 108.800 0.015 0.000 2.432 141 G HA2 -0.198 3.764 3.960 0.003 0.000 0.219 141 G HA3 -0.198 3.764 3.960 0.003 0.000 0.219 141 G C 1.735 176.643 174.900 0.014 0.000 1.135 141 G CA 0.401 45.512 45.100 0.018 0.000 0.767 141 G HN 0.372 nan 8.290 nan 0.000 0.550 142 R N -0.451 120.056 120.500 0.012 0.000 2.092 142 R HA 0.085 4.427 4.340 0.003 0.000 0.231 142 R C 2.476 178.775 176.300 -0.001 0.000 1.119 142 R CA 0.659 56.763 56.100 0.005 0.000 0.970 142 R CB -0.149 30.151 30.300 0.001 0.000 0.864 142 R HN 0.270 nan 8.270 nan 0.000 0.440 143 I N 0.311 120.882 120.570 0.001 0.000 2.163 143 I HA -0.166 4.006 4.170 0.003 0.000 0.240 143 I C 2.409 178.523 176.117 -0.004 0.000 1.081 143 I CA 1.368 62.668 61.300 -0.000 0.000 1.353 143 I CB -1.399 36.603 38.000 0.003 0.000 1.054 143 I HN 0.155 nan 8.210 nan 0.000 0.407 144 A N 0.371 123.192 122.820 0.000 0.000 1.892 144 A HA -0.315 4.007 4.320 0.003 0.000 0.218 144 A C 2.306 179.876 177.584 -0.022 0.000 1.188 144 A CA 2.339 54.375 52.037 -0.002 0.000 0.631 144 A CB -0.799 18.206 19.000 0.008 0.000 0.822 144 A HN 0.457 nan 8.150 nan 0.000 0.447 145 Q N -0.641 119.148 119.800 -0.018 0.000 2.050 145 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 145 Q C 2.077 178.050 176.000 -0.045 0.000 0.980 145 Q CA 2.608 58.393 55.803 -0.030 0.000 0.840 145 Q CB -0.908 27.824 28.738 -0.010 0.000 0.898 145 Q HN 0.566 nan 8.270 nan 0.000 0.424 146 T N 0.942 115.478 114.554 -0.029 0.000 2.759 146 T HA -0.111 4.241 4.350 0.003 0.000 0.269 146 T C 1.638 176.314 174.700 -0.040 0.000 1.042 146 T CA 1.337 63.422 62.100 -0.025 0.000 1.140 146 T CB -0.229 68.634 68.868 -0.008 0.000 0.864 146 T HN 0.228 nan 8.240 nan 0.000 0.455 147 L N 0.343 121.536 121.223 -0.050 0.000 2.046 147 L HA -0.038 4.304 4.340 0.003 0.000 0.208 147 L C 2.488 179.247 176.870 -0.185 0.000 1.077 147 L CA 1.170 55.969 54.840 -0.068 0.000 0.747 147 L CB -0.636 41.405 42.059 -0.031 0.000 0.896 147 L HN 0.274 nan 8.230 nan 0.000 0.432 148 L N -0.212 120.859 121.223 -0.254 0.000 2.083 148 L HA -0.217 4.125 4.340 0.003 0.000 0.209 148 L C 2.399 179.077 176.870 -0.320 0.000 1.083 148 L CA 1.076 55.636 54.840 -0.465 0.000 0.752 148 L CB -0.696 41.175 42.059 -0.312 0.000 0.899 148 L HN 0.405 nan 8.230 nan 0.000 0.433 149 N N 0.287 118.889 118.700 -0.163 0.000 2.142 149 N HA -0.115 4.627 4.740 0.003 0.000 0.186 149 N C 2.002 177.472 175.510 -0.066 0.000 1.023 149 N CA 1.144 54.140 53.050 -0.091 0.000 0.852 149 N CB -0.302 38.160 38.487 -0.041 0.000 0.998 149 N HN 0.304 nan 8.380 nan 0.000 0.424 150 L N 0.986 122.177 121.223 -0.053 0.000 2.083 150 L HA -0.103 4.239 4.340 0.003 0.000 0.209 150 L C 2.416 179.262 176.870 -0.039 0.000 1.083 150 L CA 1.012 55.841 54.840 -0.019 0.000 0.752 150 L CB -0.466 41.593 42.059 0.000 0.000 0.899 150 L HN 0.121 nan 8.230 nan 0.000 0.433 151 A N -0.258 122.505 122.820 -0.095 0.000 1.972 151 A HA -0.239 4.083 4.320 0.003 0.000 0.219 151 A C 2.363 179.938 177.584 -0.016 0.000 1.169 151 A CA 1.740 53.747 52.037 -0.050 0.000 0.635 151 A CB -0.347 18.524 19.000 -0.214 0.000 0.810 151 A HN 0.328 nan 8.150 nan 0.000 0.446 152 K N -0.718 119.646 120.400 -0.059 0.000 2.365 152 K HA 0.000 4.322 4.320 0.003 0.000 0.197 152 K C 0.479 177.081 176.600 0.003 0.000 1.042 152 K CA -0.030 56.248 56.287 -0.015 0.000 0.987 152 K CB 0.007 32.488 32.500 -0.032 0.000 0.779 152 K HN 0.405 nan 8.250 nan 0.000 0.484 153 Q N 0.754 120.553 119.800 -0.002 0.000 2.584 153 Q HA -0.019 4.323 4.340 0.003 0.000 0.235 153 Q C -1.611 174.392 176.000 0.005 0.000 1.079 153 Q CA -0.862 54.943 55.803 0.004 0.000 0.977 153 Q CB 0.165 28.903 28.738 0.001 0.000 1.293 153 Q HN 0.130 nan 8.270 nan 0.000 0.553 154 P HA -0.182 nan 4.420 nan 0.000 0.215 154 P C 0.367 177.664 177.300 -0.005 0.000 1.157 154 P CA 1.758 64.859 63.100 0.002 0.000 0.859 154 P CB -0.028 31.671 31.700 -0.002 0.000 0.786 155 D N 0.641 121.027 120.400 -0.022 0.000 2.357 155 D HA -0.044 4.598 4.640 0.003 0.000 0.216 155 D C 0.721 177.012 176.300 -0.015 0.000 0.973 155 D CA 0.333 54.314 54.000 -0.032 0.000 0.912 155 D CB -0.780 39.979 40.800 -0.069 0.000 0.900 155 D HN 0.209 nan 8.370 nan 0.000 0.501 156 A N 0.183 123.004 122.820 0.001 0.000 2.440 156 A HA 0.451 4.773 4.320 0.003 0.000 0.251 156 A C 0.168 177.773 177.584 0.035 0.000 1.089 156 A CA -0.365 51.686 52.037 0.024 0.000 0.779 156 A CB 0.139 19.164 19.000 0.043 0.000 1.022 156 A HN 0.266 nan 8.150 nan 0.000 0.492 157 M N 2.058 121.684 119.600 0.043 0.000 2.300 157 M HA 0.262 4.744 4.480 0.003 0.000 0.348 157 M C 0.308 176.651 176.300 0.072 0.000 1.151 157 M CA -0.279 55.050 55.300 0.048 0.000 1.046 157 M CB 1.526 34.152 32.600 0.044 0.000 1.647 157 M HN 0.705 nan 8.290 nan 0.000 0.451 158 T N 0.942 115.534 114.554 0.063 0.000 2.855 158 T HA 0.079 4.431 4.350 0.003 0.000 0.314 158 T C -0.653 174.113 174.700 0.110 0.000 1.077 158 T CA 0.425 62.569 62.100 0.072 0.000 1.095 158 T CB 0.086 68.978 68.868 0.040 0.000 0.987 158 T HN 0.650 nan 8.240 nan 0.000 0.546 159 H N 0.748 119.810 119.070 -0.014 0.000 3.038 159 H HA 0.331 4.889 4.556 0.003 0.000 0.362 159 H C -2.255 173.052 175.328 -0.035 0.000 1.167 159 H CA -1.622 54.412 56.048 -0.024 0.000 1.197 159 H CB 1.783 31.525 29.762 -0.033 0.000 1.840 159 H HN 0.280 nan 8.280 nan 0.000 0.540 160 P HA -0.158 nan 4.420 nan 0.000 0.217 160 P C 0.078 177.408 177.300 0.050 0.000 1.148 160 P CA 1.499 64.528 63.100 -0.118 0.000 0.834 160 P CB 0.285 31.852 31.700 -0.221 0.000 0.783 161 D N -1.974 118.621 120.400 0.325 0.000 2.368 161 D HA 0.254 4.895 4.640 0.003 0.000 0.218 161 D C 1.322 177.622 176.300 0.001 0.000 1.112 161 D CA 0.605 54.705 54.000 0.167 0.000 0.834 161 D CB 1.032 41.928 40.800 0.161 0.000 0.953 161 D HN 0.197 nan 8.370 nan 0.000 0.505 162 G N 0.393 109.200 108.800 0.013 0.000 2.350 162 G HA2 0.040 4.002 3.960 0.003 0.000 0.085 162 G HA3 0.040 4.002 3.960 0.003 0.000 0.085 162 G C -1.209 173.653 174.900 -0.064 0.000 1.159 162 G CA -0.640 44.356 45.100 -0.174 0.000 1.146 162 G HN -0.034 nan 8.290 nan 0.000 0.449 163 M N 1.250 120.783 119.600 -0.111 0.000 2.591 163 M HA 0.605 5.086 4.480 0.003 0.000 0.306 163 M C -0.468 175.864 176.300 0.053 0.000 1.190 163 M CA -0.594 54.758 55.300 0.086 0.000 0.889 163 M CB 1.503 34.268 32.600 0.274 0.000 1.728 163 M HN 0.877 nan 8.290 nan 0.000 0.458 164 Q N 2.679 122.517 119.800 0.065 0.000 2.372 164 Q HA 0.866 5.208 4.340 0.003 0.000 0.273 164 Q C -1.381 174.642 176.000 0.037 0.000 1.078 164 Q CA -0.899 54.915 55.803 0.018 0.000 0.806 164 Q CB 2.919 31.657 28.738 0.001 0.000 1.332 164 Q HN 0.689 nan 8.270 nan 0.000 0.435 165 I N -1.329 119.254 120.570 0.021 0.000 3.145 165 I HA 0.702 4.874 4.170 0.003 0.000 0.313 165 I C -1.766 174.351 176.117 -0.001 0.000 1.122 165 I CA -1.116 60.190 61.300 0.010 0.000 0.987 165 I CB 2.131 40.137 38.000 0.009 0.000 1.236 165 I HN 0.914 nan 8.210 nan 0.000 0.453 166 K N 3.360 123.753 120.400 -0.012 0.000 2.463 166 K HA 0.785 5.107 4.320 0.003 0.000 0.255 166 K C -1.956 174.632 176.600 -0.020 0.000 0.942 166 K CA -0.603 55.677 56.287 -0.013 0.000 0.814 166 K CB 2.145 34.636 32.500 -0.014 0.000 1.122 166 K HN 0.819 nan 8.250 nan 0.000 0.425 167 I N 2.864 123.430 120.570 -0.007 0.000 2.785 167 I HA 0.180 4.352 4.170 0.003 0.000 0.293 167 I C -0.636 175.488 176.117 0.011 0.000 1.446 167 I CA -0.387 60.914 61.300 0.002 0.000 1.028 167 I CB 2.274 40.284 38.000 0.016 0.000 1.349 167 I HN 0.869 nan 8.210 nan 0.000 0.438 168 T N 2.818 117.382 114.554 0.015 0.000 2.828 168 T HA 0.392 4.744 4.350 0.003 0.000 0.290 168 T C 1.103 175.813 174.700 0.017 0.000 1.019 168 T CA -0.340 61.768 62.100 0.014 0.000 1.031 168 T CB 1.286 70.161 68.868 0.012 0.000 1.001 168 T HN 0.750 nan 8.240 nan 0.000 0.531 169 R N 0.092 120.600 120.500 0.012 0.000 2.096 169 R HA -0.113 4.229 4.340 0.003 0.000 0.235 169 R C 2.646 178.952 176.300 0.010 0.000 1.127 169 R CA 1.471 57.577 56.100 0.011 0.000 0.968 169 R CB -0.361 29.944 30.300 0.008 0.000 0.861 169 R HN 0.803 nan 8.270 nan 0.000 0.440 170 Q N 1.345 121.150 119.800 0.008 0.000 2.061 170 Q HA -0.223 4.119 4.340 0.003 0.000 0.204 170 Q C 1.658 177.664 176.000 0.010 0.000 0.984 170 Q CA 1.657 57.462 55.803 0.004 0.000 0.846 170 Q CB 0.078 28.816 28.738 0.001 0.000 0.902 170 Q HN 0.423 nan 8.270 nan 0.000 0.421 171 E N 0.067 120.282 120.200 0.026 0.000 2.085 171 E HA -0.191 4.160 4.350 0.003 0.000 0.194 171 E C 2.113 178.738 176.600 0.042 0.000 0.994 171 E CA 1.125 57.555 56.400 0.050 0.000 0.801 171 E CB -0.023 29.732 29.700 0.091 0.000 0.743 171 E HN 0.419 nan 8.360 nan 0.000 0.453 172 I N 0.643 121.234 120.570 0.035 0.000 2.208 172 I HA -0.178 3.994 4.170 0.003 0.000 0.245 172 I C 2.512 178.633 176.117 0.006 0.000 1.097 172 I CA 1.496 62.811 61.300 0.025 0.000 1.363 172 I CB -1.505 36.506 38.000 0.019 0.000 1.051 172 I HN 0.158 nan 8.210 nan 0.000 0.413 173 G N 0.158 108.959 108.800 0.002 0.000 2.443 173 G HA2 -0.218 3.744 3.960 0.003 0.000 0.219 173 G HA3 -0.218 3.744 3.960 0.003 0.000 0.219 173 G C 1.546 176.436 174.900 -0.016 0.000 1.131 173 G CA 0.180 45.276 45.100 -0.007 0.000 0.775 173 G HN 0.476 nan 8.290 nan 0.000 0.547 174 Q N -0.497 119.291 119.800 -0.019 0.000 2.311 174 Q HA 0.183 4.525 4.340 0.003 0.000 0.203 174 Q C 2.406 178.374 176.000 -0.052 0.000 0.954 174 Q CA 0.354 56.136 55.803 -0.035 0.000 0.885 174 Q CB 0.058 28.774 28.738 -0.037 0.000 0.963 174 Q HN 0.514 nan 8.270 nan 0.000 0.471 175 I N 0.227 120.768 120.570 -0.049 0.000 2.333 175 I HA -0.154 4.018 4.170 0.003 0.000 0.246 175 I C 2.234 178.322 176.117 -0.048 0.000 1.106 175 I CA 0.840 62.099 61.300 -0.068 0.000 1.411 175 I CB -0.029 37.941 38.000 -0.050 0.000 1.082 175 I HN 0.103 nan 8.210 nan 0.000 0.420 176 V N -1.445 118.451 119.914 -0.030 0.000 3.174 176 V HA 0.427 4.549 4.120 0.003 0.000 0.254 176 V C 1.143 177.222 176.094 -0.024 0.000 1.120 176 V CA 0.590 62.875 62.300 -0.024 0.000 1.114 176 V CB -0.263 31.551 31.823 -0.014 0.000 0.756 176 V HN 0.521 nan 8.190 nan 0.000 0.467 177 G N 0.570 109.355 108.800 -0.025 0.000 2.600 177 G HA2 -0.100 3.862 3.960 0.003 0.000 0.251 177 G HA3 -0.100 3.862 3.960 0.003 0.000 0.251 177 G C -0.122 174.767 174.900 -0.017 0.000 1.142 177 G CA 0.161 45.248 45.100 -0.023 0.000 0.994 177 G HN 1.962 nan 8.290 nan 0.000 0.511 178 C N -1.305 117.986 119.300 -0.015 0.000 3.321 178 C HA 0.943 5.405 4.460 0.003 0.000 0.329 178 C C 0.823 175.807 174.990 -0.010 0.000 1.394 178 C CA -0.034 58.977 59.018 -0.011 0.000 1.291 178 C CB 1.346 29.081 27.740 -0.007 0.000 1.606 178 C HN 1.968 nan 8.230 nan 0.000 0.463 179 S N 0.691 116.386 115.700 -0.008 0.000 2.600 179 S HA 0.290 4.761 4.470 0.003 0.000 0.265 179 S C 1.143 175.740 174.600 -0.005 0.000 1.325 179 S CA 0.206 58.401 58.200 -0.008 0.000 1.002 179 S CB 0.511 63.707 63.200 -0.007 0.000 0.921 179 S HN 1.239 nan 8.310 nan 0.000 0.554 180 R N 0.350 120.847 120.500 -0.005 0.000 2.148 180 R HA -0.022 4.320 4.340 0.003 0.000 0.223 180 R C 1.171 177.471 176.300 0.001 0.000 1.088 180 R CA 1.361 57.460 56.100 -0.001 0.000 0.985 180 R CB -0.498 29.801 30.300 -0.001 0.000 0.880 180 R HN 0.640 nan 8.270 nan 0.000 0.451 181 E N 0.893 121.093 120.200 -0.000 0.000 2.072 181 E HA -0.070 4.282 4.350 0.003 0.000 0.191 181 E C 1.923 178.524 176.600 0.002 0.000 0.985 181 E CA 1.958 58.359 56.400 0.001 0.000 0.801 181 E CB -0.371 29.329 29.700 0.000 0.000 0.750 181 E HN 0.291 nan 8.360 nan 0.000 0.452 182 T N 0.383 114.937 114.554 0.001 0.000 2.788 182 T HA -0.127 4.225 4.350 0.003 0.000 0.268 182 T C 1.962 176.664 174.700 0.003 0.000 1.044 182 T CA 1.148 63.249 62.100 0.001 0.000 1.139 182 T CB -0.291 68.577 68.868 -0.000 0.000 0.867 182 T HN -0.040 nan 8.240 nan 0.000 0.454 183 V N 1.409 121.324 119.914 0.003 0.000 2.233 183 V HA -0.145 3.977 4.120 0.003 0.000 0.247 183 V C 2.893 178.991 176.094 0.006 0.000 1.050 183 V CA 2.116 64.419 62.300 0.004 0.000 1.010 183 V CB -1.410 30.416 31.823 0.005 0.000 0.637 183 V HN 0.588 nan 8.190 nan 0.000 0.444 184 G N -0.246 108.558 108.800 0.007 0.000 2.469 184 G HA2 -0.273 3.689 3.960 0.003 0.000 0.220 184 G HA3 -0.273 3.689 3.960 0.003 0.000 0.220 184 G C 1.719 176.625 174.900 0.010 0.000 1.136 184 G CA 0.914 46.019 45.100 0.009 0.000 0.759 184 G HN 0.474 nan 8.290 nan 0.000 0.562 185 R N -0.359 120.146 120.500 0.008 0.000 2.092 185 R HA 0.038 4.380 4.340 0.003 0.000 0.231 185 R C 2.442 178.747 176.300 0.009 0.000 1.119 185 R CA 0.870 56.975 56.100 0.008 0.000 0.970 185 R CB -0.273 30.031 30.300 0.007 0.000 0.864 185 R HN 0.296 nan 8.270 nan 0.000 0.440 186 I N 1.140 121.715 120.570 0.008 0.000 2.286 186 I HA -0.182 3.990 4.170 0.003 0.000 0.245 186 I C 2.340 178.462 176.117 0.009 0.000 1.104 186 I CA 1.198 62.503 61.300 0.008 0.000 1.397 186 I CB -1.008 36.996 38.000 0.007 0.000 1.072 186 I HN 0.156 nan 8.210 nan 0.000 0.417 187 L N 0.619 121.848 121.223 0.009 0.000 2.079 187 L HA -0.243 4.099 4.340 0.003 0.000 0.210 187 L C 2.575 179.451 176.870 0.009 0.000 1.081 187 L CA 1.266 56.111 54.840 0.008 0.000 0.752 187 L CB -0.616 41.447 42.059 0.008 0.000 0.896 187 L HN 0.197 nan 8.230 nan 0.000 0.433 188 K N 0.668 121.075 120.400 0.012 0.000 2.057 188 K HA -0.145 4.177 4.320 0.003 0.000 0.207 188 K C 1.993 178.602 176.600 0.014 0.000 1.049 188 K CA 1.697 57.994 56.287 0.016 0.000 0.931 188 K CB -0.216 32.294 32.500 0.017 0.000 0.714 188 K HN 0.146 nan 8.250 nan 0.000 0.440 189 M N -0.254 119.353 119.600 0.012 0.000 2.132 189 M HA -0.121 4.361 4.480 0.003 0.000 0.263 189 M C 1.725 178.032 176.300 0.011 0.000 1.065 189 M CA 1.070 56.377 55.300 0.011 0.000 1.122 189 M CB -0.280 32.326 32.600 0.010 0.000 1.365 189 M HN 0.078 nan 8.290 nan 0.000 0.411 190 L N 0.475 121.704 121.223 0.011 0.000 2.083 190 L HA -0.180 4.162 4.340 0.003 0.000 0.209 190 L C 2.330 179.205 176.870 0.008 0.000 1.083 190 L CA 1.804 56.651 54.840 0.012 0.000 0.752 190 L CB -0.985 41.083 42.059 0.014 0.000 0.899 190 L HN 0.365 nan 8.230 nan 0.000 0.433 191 E N -0.769 119.434 120.200 0.005 0.000 2.072 191 E HA -0.200 4.151 4.350 0.003 0.000 0.190 191 E C 1.467 178.071 176.600 0.007 0.000 0.982 191 E CA 1.066 57.465 56.400 -0.001 0.000 0.803 191 E CB 0.179 29.879 29.700 0.001 0.000 0.755 191 E HN 0.445 nan 8.360 nan 0.000 0.453 192 D N 0.232 120.639 120.400 0.012 0.000 2.183 192 D HA -0.122 4.520 4.640 0.003 0.000 0.203 192 D C 1.832 178.138 176.300 0.010 0.000 0.969 192 D CA 0.670 54.678 54.000 0.013 0.000 0.842 192 D CB -0.041 40.767 40.800 0.014 0.000 0.957 192 D HN 0.277 nan 8.370 nan 0.000 0.484 193 Q N -0.309 119.496 119.800 0.010 0.000 1.941 193 Q HA -0.089 4.253 4.340 0.003 0.000 0.201 193 Q C 0.993 176.998 176.000 0.009 0.000 0.982 193 Q CA 1.464 57.273 55.803 0.010 0.000 0.839 193 Q CB 0.213 28.958 28.738 0.012 0.000 0.904 193 Q HN 0.126 nan 8.270 nan 0.000 0.427 194 N N -3.142 115.563 118.700 0.008 0.000 2.467 194 N HA -0.039 4.703 4.740 0.003 0.000 0.316 194 N C 0.825 176.336 175.510 0.002 0.000 0.649 194 N CA 0.297 53.350 53.050 0.005 0.000 0.731 194 N CB -0.095 38.398 38.487 0.010 0.000 2.323 194 N HN -0.022 nan 8.380 nan 0.000 1.339 195 L N -0.032 121.200 121.223 0.015 0.000 2.141 195 L HA 0.324 4.666 4.340 0.003 0.000 0.209 195 L C 0.291 177.173 176.870 0.019 0.000 1.094 195 L CA 1.468 56.327 54.840 0.031 0.000 0.763 195 L CB -1.206 40.895 42.059 0.069 0.000 0.908 195 L HN 0.129 nan 8.230 nan 0.000 0.437 196 I N -1.070 119.501 120.570 0.001 0.000 2.689 196 I HA 0.411 4.583 4.170 0.003 0.000 0.299 196 I C 0.021 176.104 176.117 -0.057 0.000 1.059 196 I CA 0.059 61.345 61.300 -0.024 0.000 1.055 196 I CB 2.218 40.218 38.000 -0.001 0.000 1.243 196 I HN -0.101 nan 8.210 nan 0.000 0.425 197 S N 3.990 119.623 115.700 -0.112 0.000 2.607 197 S HA 0.541 5.013 4.470 0.003 0.000 0.196 197 S C -0.756 173.656 174.600 -0.313 0.000 0.911 197 S CA -0.350 57.764 58.200 -0.142 0.000 1.133 197 S CB 0.763 63.908 63.200 -0.092 0.000 1.612 197 S HN 0.662 nan 8.310 nan 0.000 0.437 198 A N 0.957 123.601 122.820 -0.293 0.000 2.277 198 A HA 0.636 4.958 4.320 0.003 0.000 0.318 198 A C 0.438 177.848 177.584 -0.290 0.000 1.339 198 A CA -0.534 51.276 52.037 -0.378 0.000 0.875 198 A CB 0.072 18.948 19.000 -0.207 0.000 1.158 198 A HN 0.658 nan 8.150 nan 0.000 0.514 199 H N 2.129 121.194 119.070 -0.008 0.000 2.497 199 H HA 0.214 4.772 4.556 0.003 0.000 0.282 199 H C 1.341 176.669 175.328 0.001 0.000 1.003 199 H CA 0.224 56.272 56.048 -0.001 0.000 1.307 199 H CB -0.288 29.475 29.762 0.001 0.000 1.437 199 H HN 0.572 nan 8.280 nan 0.000 0.544 200 G N 1.793 110.688 108.800 0.159 0.000 2.624 200 G HA2 -0.085 3.877 3.960 0.003 0.000 0.292 200 G HA3 -0.085 3.877 3.960 0.003 0.000 0.292 200 G C 0.744 175.674 174.900 0.050 0.000 0.777 200 G CA -0.281 44.881 45.100 0.104 0.000 1.883 200 G HN 0.204 nan 8.290 nan 0.000 0.505 201 K N 1.105 121.535 120.400 0.050 0.000 2.277 201 K HA -0.194 4.127 4.320 0.003 0.000 0.206 201 K C 2.516 179.127 176.600 0.019 0.000 1.044 201 K CA 2.089 58.394 56.287 0.030 0.000 0.932 201 K CB -0.052 32.465 32.500 0.028 0.000 0.726 201 K HN 0.511 nan 8.250 nan 0.000 0.473 202 T N -1.328 113.238 114.554 0.019 0.000 2.976 202 T HA 0.076 4.428 4.350 0.003 0.000 0.257 202 T C 0.181 174.885 174.700 0.008 0.000 1.051 202 T CA 0.102 62.209 62.100 0.012 0.000 1.141 202 T CB 0.043 68.918 68.868 0.012 0.000 0.881 202 T HN 0.122 nan 8.240 nan 0.000 0.461 203 I N 2.664 123.239 120.570 0.009 0.000 2.321 203 I HA 0.550 4.722 4.170 0.003 0.000 0.291 203 I C -1.117 174.986 176.117 -0.024 0.000 0.998 203 I CA -0.993 60.307 61.300 -0.000 0.000 1.227 203 I CB 1.350 39.357 38.000 0.012 0.000 1.368 203 I HN -0.112 nan 8.210 nan 0.000 0.466 204 V N 7.580 127.476 119.914 -0.030 0.000 2.555 204 V HA 0.489 4.611 4.120 0.003 0.000 0.302 204 V C -0.453 175.596 176.094 -0.074 0.000 1.038 204 V CA -0.781 61.489 62.300 -0.050 0.000 0.887 204 V CB 1.837 33.650 31.823 -0.016 0.000 0.991 204 V HN 0.468 nan 8.190 nan 0.000 0.434 205 V N 5.238 125.066 119.914 -0.144 0.000 2.347 205 V HA 0.347 4.469 4.120 0.003 0.000 0.280 205 V C -0.696 175.321 176.094 -0.129 0.000 1.021 205 V CA -0.669 61.493 62.300 -0.231 0.000 0.847 205 V CB 1.148 32.687 31.823 -0.473 0.000 0.990 205 V HN 0.806 nan 8.190 nan 0.000 0.444 206 Y N 4.102 124.324 120.300 -0.131 0.000 2.323 206 Y HA 0.775 5.326 4.550 0.003 0.000 0.331 206 Y C 0.795 176.653 175.900 -0.071 0.000 1.092 206 Y CA 0.060 58.111 58.100 -0.082 0.000 1.150 206 Y CB 1.705 40.136 38.460 -0.049 0.000 1.200 206 Y HN 0.775 nan 8.280 nan 0.000 0.472 207 G N 2.645 111.053 108.800 -0.653 0.000 2.612 207 G HA2 -0.254 3.708 3.960 0.003 0.000 0.200 207 G HA3 -0.254 3.708 3.960 0.003 0.000 0.200 207 G C 0.452 175.190 174.900 -0.269 0.000 1.053 207 G CA -0.096 44.607 45.100 -0.662 0.000 0.707 207 G HN 0.979 nan 8.290 nan 0.000 0.497 208 T N 0.000 114.422 114.554 -0.219 0.000 3.816 208 T HA 0.000 4.352 4.350 0.003 0.000 0.228 208 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 208 T CB 0.000 68.787 68.868 -0.136 0.000 0.612 208 T HN 0.000 nan 8.240 nan 0.000 0.658