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 2qz9_1_C DATA FIRST_RESID 3 DATA SEQUENCE SQQFNVAIFG ATGAVGETML EVLQEREFPV DELFLLASER SEGKTYRFNG DATA SEQUENCE KTVRVQNVEE FDWSQVHIAL FSAGGELSAK WAPIAAEAGV VVIDNTSHFR DATA SEQUENCE YDYDIPLVVP EVNPEAIAEF RNRNIIANPN CSTIQMLVAL KPIYDAVGIE DATA SEQUENCE RINVTTYQSV SGAGKAGIDE LAGQTAKLLN GYPAETNTFS QQIAFNCIPQ DATA SEQUENCE IDQFMDNGYT KEEMKMVWET QKIFNDPSIM VNPTCVRVPV FYGHAEAVHV DATA SEQUENCE ETRAPIDAEQ VMDMLEQTDG IELFRGADFP TQVRDAGGKD HVLVGRVRND DATA SEQUENCE ISHHSGINLW VVADNVRKGA ATNAVQIAEL LVRDYF 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.540 174.600 -0.099 0.000 1.055 3 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 3 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 4 Q N 2.124 121.847 119.800 -0.128 0.000 2.289 4 Q HA 0.215 4.553 4.340 -0.002 0.000 0.273 4 Q C -0.509 175.230 176.000 -0.434 0.000 1.029 4 Q CA 0.444 56.084 55.803 -0.272 0.000 0.896 4 Q CB 0.457 29.037 28.738 -0.264 0.000 1.182 4 Q HN 0.488 nan 8.270 nan 0.000 0.385 5 Q N 2.879 122.378 119.800 -0.501 0.000 2.257 5 Q HA 0.484 4.823 4.340 -0.002 0.000 0.262 5 Q C -1.199 174.386 176.000 -0.691 0.000 0.997 5 Q CA -0.501 55.062 55.803 -0.399 0.000 0.873 5 Q CB 1.501 30.158 28.738 -0.135 0.000 1.312 5 Q HN 0.506 nan 8.270 nan 0.000 0.450 6 F N 0.385 120.279 119.950 -0.093 0.000 2.563 6 F HA 0.340 4.865 4.527 -0.004 0.000 0.316 6 F C 0.095 175.992 175.800 0.161 0.000 1.076 6 F CA -1.146 56.752 58.000 -0.169 0.000 0.921 6 F CB 1.484 40.334 39.000 -0.250 0.000 1.209 6 F HN 0.316 nan 8.300 nan 0.000 0.462 7 N N 1.395 120.477 118.700 0.636 0.000 2.488 7 N HA 0.495 5.233 4.740 -0.002 0.000 0.274 7 N C -1.071 174.728 175.510 0.481 0.000 1.111 7 N CA -0.117 53.264 53.050 0.552 0.000 0.974 7 N CB 1.639 40.475 38.487 0.582 0.000 1.089 7 N HN 0.269 nan 8.380 nan 0.000 0.465 8 V N 0.919 121.048 119.914 0.357 0.000 2.588 8 V HA 0.746 4.865 4.120 -0.002 0.000 0.304 8 V C -0.176 176.053 176.094 0.225 0.000 1.042 8 V CA -1.023 61.405 62.300 0.213 0.000 0.877 8 V CB 1.609 33.453 31.823 0.035 0.000 0.996 8 V HN 0.740 nan 8.190 nan 0.000 0.425 9 A N 5.439 128.384 122.820 0.209 0.000 2.340 9 A HA 0.926 5.244 4.320 -0.002 0.000 0.331 9 A C -0.778 176.849 177.584 0.071 0.000 1.140 9 A CA -0.590 51.523 52.037 0.126 0.000 0.801 9 A CB 0.913 19.961 19.000 0.081 0.000 1.234 9 A HN 0.775 nan 8.150 nan 0.000 0.469 10 I N 2.216 122.768 120.570 -0.030 0.000 2.382 10 I HA 0.261 4.430 4.170 -0.002 0.000 0.285 10 I C -1.154 174.964 176.117 0.002 0.000 1.007 10 I CA -0.283 61.007 61.300 -0.016 0.000 1.142 10 I CB 1.336 39.261 38.000 -0.124 0.000 1.289 10 I HN 0.624 nan 8.210 nan 0.000 0.453 11 F N 5.986 125.845 119.950 -0.151 0.000 2.391 11 F HA 0.645 5.171 4.527 -0.002 0.000 0.359 11 F C 0.822 176.468 175.800 -0.257 0.000 1.122 11 F CA -1.192 56.612 58.000 -0.327 0.000 1.120 11 F CB 0.867 39.456 39.000 -0.686 0.000 1.142 11 F HN 0.665 nan 8.300 nan 0.000 0.483 12 G N 4.166 112.770 108.800 -0.327 0.000 2.173 12 G HA2 -0.087 3.871 3.960 -0.002 0.000 0.174 12 G HA3 -0.087 3.871 3.960 -0.002 0.000 0.174 12 G C 0.832 175.617 174.900 -0.193 0.000 1.025 12 G CA 0.098 44.991 45.100 -0.344 0.000 0.706 12 G HN 1.270 nan 8.290 nan 0.000 0.499 13 A N -0.092 122.635 122.820 -0.156 0.000 2.024 13 A HA 0.132 4.450 4.320 -0.002 0.000 0.220 13 A C 2.517 179.984 177.584 -0.195 0.000 1.164 13 A CA 2.814 54.729 52.037 -0.204 0.000 0.643 13 A CB -0.546 18.333 19.000 -0.201 0.000 0.806 13 A HN 1.732 nan 8.150 nan 0.000 0.451 14 T N -3.158 111.357 114.554 -0.065 0.000 3.129 14 T HA 0.377 4.726 4.350 -0.002 0.000 0.251 14 T C 0.917 175.619 174.700 0.003 0.000 1.117 14 T CA 0.463 62.589 62.100 0.042 0.000 1.034 14 T CB -0.186 68.728 68.868 0.077 0.000 0.968 14 T HN 0.423 nan 8.240 nan 0.000 0.526 15 G N -0.029 108.738 108.800 -0.056 0.000 2.528 15 G HA2 0.552 4.511 3.960 -0.002 0.000 0.289 15 G HA3 0.552 4.511 3.960 -0.002 0.000 0.289 15 G C 1.167 176.044 174.900 -0.039 0.000 1.192 15 G CA -0.378 44.695 45.100 -0.045 0.000 0.921 15 G HN 0.290 nan 8.290 nan 0.000 0.512 16 A N -0.092 122.719 122.820 -0.014 0.000 1.940 16 A HA -0.043 4.275 4.320 -0.002 0.000 0.219 16 A C 2.470 180.034 177.584 -0.034 0.000 1.176 16 A CA 2.057 54.089 52.037 -0.008 0.000 0.631 16 A CB -0.548 18.470 19.000 0.030 0.000 0.814 16 A HN 0.533 nan 8.150 nan 0.000 0.446 17 V N -0.360 119.531 119.914 -0.038 0.000 2.323 17 V HA -0.112 4.007 4.120 -0.002 0.000 0.244 17 V C 2.829 178.878 176.094 -0.074 0.000 1.041 17 V CA 1.799 64.071 62.300 -0.047 0.000 1.025 17 V CB -1.412 30.390 31.823 -0.034 0.000 0.656 17 V HN 0.600 nan 8.190 nan 0.000 0.451 18 G N -0.333 108.408 108.800 -0.098 0.000 2.440 18 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.218 18 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.218 18 G C 1.443 176.227 174.900 -0.193 0.000 1.154 18 G CA 0.915 45.931 45.100 -0.140 0.000 0.767 18 G HN 0.575 nan 8.290 nan 0.000 0.552 19 E N -0.115 119.968 120.200 -0.195 0.000 2.077 19 E HA -0.104 4.244 4.350 -0.002 0.000 0.193 19 E C 2.747 179.267 176.600 -0.133 0.000 0.989 19 E CA 1.463 57.727 56.400 -0.225 0.000 0.800 19 E CB -0.253 29.374 29.700 -0.122 0.000 0.746 19 E HN 0.355 nan 8.360 nan 0.000 0.452 20 T N 1.146 115.646 114.554 -0.090 0.000 2.821 20 T HA -0.123 4.225 4.350 -0.002 0.000 0.267 20 T C 1.891 176.556 174.700 -0.058 0.000 1.046 20 T CA 0.973 63.036 62.100 -0.061 0.000 1.139 20 T CB -0.102 68.734 68.868 -0.053 0.000 0.871 20 T HN 0.112 nan 8.240 nan 0.000 0.454 21 M N 0.496 120.047 119.600 -0.081 0.000 2.080 21 M HA -0.034 4.444 4.480 -0.002 0.000 0.260 21 M C 2.281 178.531 176.300 -0.083 0.000 1.068 21 M CA 1.472 56.721 55.300 -0.086 0.000 1.109 21 M CB -0.527 32.011 32.600 -0.104 0.000 1.342 21 M HN 0.205 nan 8.290 nan 0.000 0.405 22 L N 0.305 121.459 121.223 -0.114 0.000 1.990 22 L HA -0.282 4.056 4.340 -0.002 0.000 0.213 22 L C 2.131 179.066 176.870 0.109 0.000 1.072 22 L CA 1.843 56.640 54.840 -0.072 0.000 0.755 22 L CB -0.245 41.717 42.059 -0.161 0.000 0.889 22 L HN 0.292 nan 8.230 nan 0.000 0.432 23 E N -0.890 119.340 120.200 0.050 0.000 2.077 23 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 23 E C 2.127 178.768 176.600 0.068 0.000 0.989 23 E CA 1.658 58.097 56.400 0.066 0.000 0.800 23 E CB -0.097 29.616 29.700 0.021 0.000 0.746 23 E HN 0.411 nan 8.360 nan 0.000 0.452 24 V N 1.084 121.022 119.914 0.041 0.000 2.358 24 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 24 V C 2.239 178.382 176.094 0.082 0.000 1.047 24 V CA 1.329 63.654 62.300 0.042 0.000 1.035 24 V CB -0.407 31.423 31.823 0.011 0.000 0.658 24 V HN 0.263 nan 8.190 nan 0.000 0.452 25 L N -0.180 121.104 121.223 0.102 0.000 2.043 25 L HA -0.285 4.053 4.340 -0.002 0.000 0.212 25 L C 2.641 179.680 176.870 0.282 0.000 1.075 25 L CA 2.156 57.111 54.840 0.191 0.000 0.752 25 L CB -0.547 41.617 42.059 0.175 0.000 0.891 25 L HN 0.437 nan 8.230 nan 0.000 0.432 26 Q N 0.309 120.261 119.800 0.252 0.000 1.994 26 Q HA -0.227 4.112 4.340 -0.002 0.000 0.198 26 Q C 2.054 178.061 176.000 0.011 0.000 0.976 26 Q CA 1.671 57.482 55.803 0.013 0.000 0.828 26 Q CB -0.014 28.668 28.738 -0.092 0.000 0.894 26 Q HN 0.487 nan 8.270 nan 0.000 0.432 27 E N 0.100 120.321 120.200 0.034 0.000 2.130 27 E HA -0.200 4.148 4.350 -0.002 0.000 0.196 27 E C 1.896 178.518 176.600 0.037 0.000 0.998 27 E CA 1.176 57.590 56.400 0.024 0.000 0.806 27 E CB -0.015 29.701 29.700 0.027 0.000 0.738 27 E HN 0.284 nan 8.360 nan 0.000 0.459 28 R N 0.452 120.995 120.500 0.071 0.000 2.317 28 R HA 0.047 4.385 4.340 -0.002 0.000 0.208 28 R C -0.305 176.051 176.300 0.094 0.000 0.914 28 R CA 0.116 56.267 56.100 0.084 0.000 1.060 28 R CB 0.134 30.501 30.300 0.112 0.000 1.015 28 R HN 0.146 nan 8.270 nan 0.000 0.498 29 E N 0.333 120.585 120.200 0.086 0.000 2.320 29 E HA -0.251 4.097 4.350 -0.002 0.000 0.234 29 E C -0.821 175.843 176.600 0.106 0.000 1.183 29 E CA 0.216 56.655 56.400 0.064 0.000 0.713 29 E CB -1.605 28.103 29.700 0.012 0.000 1.226 29 E HN 0.261 nan 8.360 nan 0.000 0.382 30 F N 1.953 121.936 119.950 0.056 0.000 2.529 30 F HA 0.131 4.656 4.527 -0.003 0.000 0.365 30 F C -1.326 174.532 175.800 0.098 0.000 1.102 30 F CA -1.965 56.076 58.000 0.069 0.000 1.271 30 F CB 0.697 39.745 39.000 0.080 0.000 1.120 30 F HN -0.115 nan 8.300 nan 0.000 0.579 31 P HA 0.017 nan 4.420 nan 0.000 0.244 31 P C -0.780 176.638 177.300 0.198 0.000 1.723 31 P CA 0.241 63.310 63.100 -0.052 0.000 1.110 31 P CB -0.260 31.365 31.700 -0.126 0.000 1.972 32 V N 2.443 122.566 119.914 0.349 0.000 2.498 32 V HA 0.073 4.192 4.120 -0.002 0.000 0.279 32 V C 1.440 177.670 176.094 0.226 0.000 1.048 32 V CA 0.082 62.608 62.300 0.376 0.000 0.967 32 V CB 1.413 33.504 31.823 0.446 0.000 0.988 32 V HN 0.258 nan 8.190 nan 0.000 0.473 33 D N 3.154 123.663 120.400 0.180 0.000 2.306 33 D HA 0.015 4.654 4.640 -0.002 0.000 0.239 33 D C 0.683 177.041 176.300 0.097 0.000 1.105 33 D CA 0.638 54.707 54.000 0.114 0.000 0.950 33 D CB 0.422 41.284 40.800 0.102 0.000 1.036 33 D HN 0.672 nan 8.370 nan 0.000 0.428 34 E N -0.275 119.972 120.200 0.078 0.000 2.179 34 E HA 0.401 4.750 4.350 -0.002 0.000 0.275 34 E C -1.169 175.310 176.600 -0.202 0.000 0.945 34 E CA -0.735 55.590 56.400 -0.125 0.000 0.792 34 E CB 1.299 30.824 29.700 -0.292 0.000 1.125 34 E HN 0.097 nan 8.360 nan 0.000 0.397 35 L N 5.040 126.051 121.223 -0.353 0.000 2.282 35 L HA 0.474 4.813 4.340 -0.002 0.000 0.288 35 L C -1.641 174.901 176.870 -0.547 0.000 1.033 35 L CA -0.083 54.523 54.840 -0.391 0.000 0.807 35 L CB 0.543 42.224 42.059 -0.630 0.000 1.209 35 L HN 0.462 nan 8.230 nan 0.000 0.423 36 F N 5.375 125.241 119.950 -0.140 0.000 2.458 36 F HA 0.571 5.097 4.527 -0.002 0.000 0.336 36 F C -0.406 175.219 175.800 -0.290 0.000 1.114 36 F CA -0.596 57.289 58.000 -0.191 0.000 0.987 36 F CB 1.400 40.283 39.000 -0.196 0.000 1.130 36 F HN 0.183 nan 8.300 nan 0.000 0.458 37 L N 4.980 126.130 121.223 -0.121 0.000 2.313 37 L HA 0.628 4.967 4.340 -0.002 0.000 0.283 37 L C -0.872 175.877 176.870 -0.203 0.000 1.013 37 L CA -0.585 54.157 54.840 -0.163 0.000 0.816 37 L CB 1.546 43.534 42.059 -0.118 0.000 1.236 37 L HN 0.505 nan 8.230 nan 0.000 0.419 38 L N 2.877 123.966 121.223 -0.223 0.000 2.354 38 L HA 0.992 5.331 4.340 -0.002 0.000 0.269 38 L C -0.089 176.757 176.870 -0.039 0.000 1.005 38 L CA -0.391 54.296 54.840 -0.256 0.000 0.819 38 L CB 1.958 43.710 42.059 -0.513 0.000 1.311 38 L HN 0.801 nan 8.230 nan 0.000 0.423 39 A N 0.934 123.734 122.820 -0.033 0.000 2.791 39 A HA 0.732 5.050 4.320 -0.002 0.000 0.309 39 A C -0.444 177.162 177.584 0.037 0.000 1.200 39 A CA 0.120 52.179 52.037 0.035 0.000 0.635 39 A CB 0.942 19.936 19.000 -0.010 0.000 1.393 39 A HN 0.687 nan 8.150 nan 0.000 0.557 40 S N -0.801 114.921 115.700 0.037 0.000 2.625 40 S HA 0.198 4.666 4.470 -0.002 0.000 0.258 40 S C 0.985 175.593 174.600 0.013 0.000 1.256 40 S CA 0.901 59.125 58.200 0.040 0.000 0.983 40 S CB 0.445 63.671 63.200 0.045 0.000 1.032 40 S HN 0.904 nan 8.310 nan 0.000 0.572 41 E N 0.338 120.552 120.200 0.023 0.000 2.112 41 E HA -0.116 4.232 4.350 -0.002 0.000 0.190 41 E C 2.573 179.179 176.600 0.009 0.000 0.979 41 E CA 0.947 57.356 56.400 0.014 0.000 0.814 41 E CB -0.566 29.149 29.700 0.025 0.000 0.762 41 E HN 0.725 nan 8.360 nan 0.000 0.460 42 R N 1.007 121.514 120.500 0.012 0.000 2.083 42 R HA -0.056 4.282 4.340 -0.002 0.000 0.237 42 R C 1.871 178.172 176.300 0.002 0.000 1.137 42 R CA 1.662 57.766 56.100 0.007 0.000 0.951 42 R CB -1.476 28.829 30.300 0.008 0.000 0.851 42 R HN 0.321 nan 8.270 nan 0.000 0.434 43 S N 0.663 116.364 115.700 0.003 0.000 2.592 43 S HA 0.487 4.955 4.470 -0.002 0.000 0.305 43 S C -0.510 174.092 174.600 0.002 0.000 1.118 43 S CA -0.448 57.754 58.200 0.003 0.000 1.075 43 S CB 0.358 63.562 63.200 0.007 0.000 1.107 43 S HN 0.679 nan 8.310 nan 0.000 0.503 44 E N 1.300 121.498 120.200 -0.003 0.000 2.422 44 E HA 0.464 4.812 4.350 -0.002 0.000 0.289 44 E C 0.354 176.947 176.600 -0.011 0.000 0.985 44 E CA -0.116 56.280 56.400 -0.007 0.000 0.812 44 E CB 0.816 30.511 29.700 -0.010 0.000 1.226 44 E HN 0.739 nan 8.360 nan 0.000 0.419 45 G N 3.765 112.558 108.800 -0.011 0.000 2.258 45 G HA2 -0.305 3.653 3.960 -0.002 0.000 0.233 45 G HA3 -0.305 3.653 3.960 -0.002 0.000 0.233 45 G C 0.313 175.192 174.900 -0.034 0.000 1.006 45 G CA 0.332 45.421 45.100 -0.018 0.000 0.620 45 G HN 0.566 nan 8.290 nan 0.000 0.511 46 K N 1.935 122.309 120.400 -0.043 0.000 2.518 46 K HA 0.423 4.741 4.320 -0.002 0.000 0.276 46 K C 0.823 177.361 176.600 -0.103 0.000 0.974 46 K CA 1.023 57.252 56.287 -0.097 0.000 0.986 46 K CB 0.202 32.647 32.500 -0.093 0.000 0.901 46 K HN 0.510 nan 8.250 nan 0.000 0.497 47 T N 0.313 114.746 114.554 -0.202 0.000 2.924 47 T HA 0.497 4.845 4.350 -0.002 0.000 0.291 47 T C -1.101 173.409 174.700 -0.317 0.000 1.045 47 T CA -0.765 61.252 62.100 -0.138 0.000 1.015 47 T CB 0.767 69.588 68.868 -0.077 0.000 1.103 47 T HN 0.466 nan 8.240 nan 0.000 0.496 48 Y N -0.554 119.741 120.300 -0.009 0.000 2.553 48 Y HA 0.629 5.177 4.550 -0.002 0.000 0.347 48 Y C 0.202 176.121 175.900 0.032 0.000 1.019 48 Y CA -1.439 56.665 58.100 0.006 0.000 1.032 48 Y CB 1.945 40.404 38.460 -0.001 0.000 1.284 48 Y HN 0.441 nan 8.280 nan 0.000 0.466 49 R N 2.036 122.667 120.500 0.220 0.000 2.312 49 R HA 0.433 4.771 4.340 -0.002 0.000 0.311 49 R C -1.669 174.774 176.300 0.237 0.000 1.004 49 R CA -0.586 55.611 56.100 0.162 0.000 0.902 49 R CB 1.020 31.373 30.300 0.088 0.000 1.073 49 R HN 0.717 nan 8.270 nan 0.000 0.457 50 F N 3.321 123.285 119.950 0.025 0.000 2.653 50 F HA 0.198 4.724 4.527 -0.002 0.000 0.327 50 F C -0.229 175.571 175.800 0.001 0.000 1.195 50 F CA -0.668 57.337 58.000 0.007 0.000 0.993 50 F CB 1.085 40.079 39.000 -0.009 0.000 1.259 50 F HN 0.541 nan 8.300 nan 0.000 0.478 51 N N 4.207 122.536 118.700 -0.618 0.000 2.721 51 N HA -0.207 4.531 4.740 -0.002 0.000 0.249 51 N C 0.896 176.290 175.510 -0.193 0.000 1.072 51 N CA 1.675 54.436 53.050 -0.481 0.000 0.710 51 N CB -1.157 36.929 38.487 -0.667 0.000 0.993 51 N HN 1.451 nan 8.380 nan 0.000 0.547 52 G N -1.631 107.105 108.800 -0.108 0.000 2.162 52 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 52 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 52 G C -0.012 174.880 174.900 -0.014 0.000 0.976 52 G CA 0.956 46.026 45.100 -0.049 0.000 0.655 52 G HN 0.575 nan 8.290 nan 0.000 0.533 53 K N 0.014 120.423 120.400 0.014 0.000 2.208 53 K HA 0.630 4.948 4.320 -0.002 0.000 0.247 53 K C -0.531 176.109 176.600 0.067 0.000 0.953 53 K CA -0.666 55.646 56.287 0.042 0.000 0.837 53 K CB 1.685 34.222 32.500 0.063 0.000 1.131 53 K HN 0.030 nan 8.250 nan 0.000 0.431 54 T N 1.571 116.152 114.554 0.046 0.000 2.767 54 T HA 0.301 4.649 4.350 -0.002 0.000 0.288 54 T C -0.475 174.252 174.700 0.044 0.000 0.963 54 T CA -0.591 61.536 62.100 0.046 0.000 1.019 54 T CB 0.753 69.632 68.868 0.019 0.000 0.923 54 T HN 0.186 nan 8.240 nan 0.000 0.468 55 V N 4.428 124.382 119.914 0.067 0.000 2.495 55 V HA 0.514 4.632 4.120 -0.002 0.000 0.298 55 V C 0.243 176.368 176.094 0.051 0.000 1.031 55 V CA -1.039 61.283 62.300 0.038 0.000 0.871 55 V CB 1.767 33.601 31.823 0.018 0.000 0.988 55 V HN 0.693 nan 8.190 nan 0.000 0.432 56 R N 2.756 123.268 120.500 0.019 0.000 2.312 56 R HA 0.595 4.934 4.340 -0.002 0.000 0.311 56 R C -1.006 175.309 176.300 0.024 0.000 1.004 56 R CA -0.504 55.609 56.100 0.022 0.000 0.902 56 R CB 1.712 32.018 30.300 0.010 0.000 1.073 56 R HN 0.593 nan 8.270 nan 0.000 0.457 57 V N 5.837 125.775 119.914 0.041 0.000 2.479 57 V HA 0.025 4.144 4.120 -0.002 0.000 0.281 57 V C 0.361 176.445 176.094 -0.017 0.000 1.031 57 V CA 0.153 62.466 62.300 0.022 0.000 1.038 57 V CB 0.923 32.787 31.823 0.070 0.000 0.981 57 V HN 0.770 nan 8.190 nan 0.000 0.478 58 Q N 3.744 123.507 119.800 -0.062 0.000 2.359 58 Q HA 0.495 4.833 4.340 -0.002 0.000 0.275 58 Q C -0.399 175.527 176.000 -0.123 0.000 1.082 58 Q CA -1.104 54.657 55.803 -0.070 0.000 0.849 58 Q CB 1.465 30.178 28.738 -0.042 0.000 1.377 58 Q HN 0.506 nan 8.270 nan 0.000 0.452 59 N N 0.737 119.381 118.700 -0.094 0.000 2.468 59 N HA -0.050 4.688 4.740 -0.002 0.000 0.265 59 N C 0.477 175.854 175.510 -0.220 0.000 1.199 59 N CA 0.083 53.067 53.050 -0.110 0.000 0.928 59 N CB 1.642 40.100 38.487 -0.049 0.000 1.059 59 N HN 0.636 nan 8.380 nan 0.000 0.467 60 V N 4.208 123.918 119.914 -0.340 0.000 2.407 60 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 60 V C 1.750 177.492 176.094 -0.587 0.000 1.055 60 V CA 1.666 63.555 62.300 -0.685 0.000 1.049 60 V CB -0.310 30.828 31.823 -1.140 0.000 0.662 60 V HN 0.642 nan 8.190 nan 0.000 0.455 61 E N 0.149 120.204 120.200 -0.241 0.000 2.209 61 E HA -0.238 4.111 4.350 -0.002 0.000 0.196 61 E C 1.677 178.326 176.600 0.082 0.000 0.993 61 E CA 1.526 57.977 56.400 0.085 0.000 0.819 61 E CB -0.108 29.691 29.700 0.165 0.000 0.745 61 E HN 0.753 nan 8.360 nan 0.000 0.477 62 E N -0.641 119.553 120.200 -0.010 0.000 2.548 62 E HA 0.093 4.441 4.350 -0.002 0.000 0.206 62 E C -0.476 176.104 176.600 -0.034 0.000 1.005 62 E CA -0.462 55.939 56.400 0.002 0.000 0.951 62 E CB 0.251 29.952 29.700 0.002 0.000 1.035 62 E HN -0.031 nan 8.360 nan 0.000 0.470 63 F N 1.965 121.726 119.950 -0.316 0.000 2.396 63 F HA 0.191 4.717 4.527 -0.002 0.000 0.343 63 F C 0.090 175.620 175.800 -0.450 0.000 1.104 63 F CA -1.339 56.357 58.000 -0.507 0.000 1.161 63 F CB 0.851 39.313 39.000 -0.897 0.000 1.146 63 F HN -0.196 nan 8.300 nan 0.000 0.522 64 D N 5.118 124.873 120.400 -1.076 0.000 2.380 64 D HA 0.063 4.702 4.640 -0.002 0.000 0.230 64 D C 0.179 175.746 176.300 -1.222 0.000 1.154 64 D CA -0.204 53.315 54.000 -0.802 0.000 0.859 64 D CB 0.301 40.783 40.800 -0.529 0.000 1.045 64 D HN 0.568 nan 8.370 nan 0.000 0.495 65 W N 2.118 123.076 121.300 -0.571 0.000 2.595 65 W HA -0.060 4.599 4.660 -0.003 0.000 0.257 65 W C 2.474 178.835 176.519 -0.263 0.000 1.267 65 W CA 0.620 57.766 57.345 -0.330 0.000 1.300 65 W CB -0.109 29.349 29.460 -0.004 0.000 1.120 65 W HN 0.511 nan 8.180 nan 0.000 0.618 66 S N -0.264 115.381 115.700 -0.092 0.000 2.474 66 S HA -0.208 4.261 4.470 -0.002 0.000 0.235 66 S C 1.449 175.959 174.600 -0.150 0.000 0.997 66 S CA 0.931 59.084 58.200 -0.078 0.000 0.949 66 S CB -0.473 62.686 63.200 -0.068 0.000 0.766 66 S HN 0.443 nan 8.310 nan 0.000 0.517 67 Q N 0.228 119.848 119.800 -0.300 0.000 2.500 67 Q HA 0.196 4.535 4.340 -0.002 0.000 0.213 67 Q C -0.288 175.628 176.000 -0.140 0.000 0.974 67 Q CA 0.424 56.052 55.803 -0.291 0.000 0.918 67 Q CB 0.064 28.427 28.738 -0.625 0.000 0.980 67 Q HN 0.410 nan 8.270 nan 0.000 0.505 68 V N -0.793 119.079 119.914 -0.071 0.000 2.789 68 V HA 0.116 4.234 4.120 -0.002 0.000 0.311 68 V C -0.425 175.731 176.094 0.102 0.000 1.073 68 V CA -0.631 61.737 62.300 0.113 0.000 0.921 68 V CB 1.922 33.892 31.823 0.245 0.000 1.009 68 V HN 0.134 nan 8.190 nan 0.000 0.426 69 H N 3.418 122.646 119.070 0.264 0.000 2.399 69 H HA 0.425 4.979 4.556 -0.003 0.000 0.300 69 H C 0.075 175.524 175.328 0.201 0.000 1.048 69 H CA 0.935 57.151 56.048 0.280 0.000 1.370 69 H CB 0.378 30.312 29.762 0.286 0.000 1.428 69 H HN 0.411 nan 8.280 nan 0.000 0.534 70 I N 0.198 120.926 120.570 0.262 0.000 2.582 70 I HA 0.548 4.717 4.170 -0.002 0.000 0.292 70 I C -0.954 175.265 176.117 0.169 0.000 1.066 70 I CA -1.127 60.245 61.300 0.120 0.000 1.053 70 I CB 2.380 40.357 38.000 -0.040 0.000 1.241 70 I HN 0.049 nan 8.210 nan 0.000 0.421 71 A N 6.921 129.834 122.820 0.156 0.000 2.343 71 A HA 0.842 5.161 4.320 -0.002 0.000 0.316 71 A C -1.048 176.656 177.584 0.200 0.000 1.104 71 A CA -0.500 51.706 52.037 0.282 0.000 0.768 71 A CB 1.028 20.353 19.000 0.541 0.000 1.213 71 A HN 0.662 nan 8.150 nan 0.000 0.456 72 L N 2.431 123.802 121.223 0.247 0.000 2.272 72 L HA 0.494 4.832 4.340 -0.002 0.000 0.289 72 L C -1.237 175.907 176.870 0.456 0.000 1.032 72 L CA -0.326 54.639 54.840 0.209 0.000 0.810 72 L CB 0.832 42.916 42.059 0.041 0.000 1.205 72 L HN 0.567 nan 8.230 nan 0.000 0.422 73 F N 1.532 121.540 119.950 0.097 0.000 2.444 73 F HA 0.388 4.914 4.527 -0.002 0.000 0.342 73 F C 0.608 176.420 175.800 0.020 0.000 1.121 73 F CA -0.755 57.325 58.000 0.134 0.000 0.997 73 F CB 1.951 41.086 39.000 0.225 0.000 1.130 73 F HN 0.283 nan 8.300 nan 0.000 0.454 74 S N 2.223 117.928 115.700 0.009 0.000 2.512 74 S HA 0.550 5.018 4.470 -0.002 0.000 0.161 74 S C 0.146 174.612 174.600 -0.223 0.000 1.383 74 S CA 0.060 58.225 58.200 -0.060 0.000 1.248 74 S CB -0.007 63.169 63.200 -0.041 0.000 1.488 74 S HN 0.691 nan 8.310 nan 0.000 0.382 75 A N 0.990 123.585 122.820 -0.375 0.000 2.538 75 A HA 0.743 5.061 4.320 -0.002 0.000 0.269 75 A C 0.973 178.402 177.584 -0.259 0.000 1.231 75 A CA 0.110 51.846 52.037 -0.501 0.000 0.948 75 A CB -0.340 17.931 19.000 -1.215 0.000 1.110 75 A HN 1.521 nan 8.150 nan 0.000 0.529 76 G N -1.899 106.828 108.800 -0.122 0.000 2.675 76 G HA2 0.227 4.185 3.960 -0.002 0.000 0.686 76 G HA3 0.227 4.185 3.960 -0.002 0.000 0.686 76 G C 0.822 175.721 174.900 -0.003 0.000 1.215 76 G CA -0.353 44.720 45.100 -0.046 0.000 0.777 76 G HN 1.125 nan 8.290 nan 0.000 0.638 77 G N -0.237 108.566 108.800 0.004 0.000 2.432 77 G HA2 0.031 3.990 3.960 -0.002 0.000 0.219 77 G HA3 0.031 3.990 3.960 -0.002 0.000 0.219 77 G C 1.322 176.140 174.900 -0.137 0.000 1.135 77 G CA 1.923 47.012 45.100 -0.019 0.000 0.767 77 G HN 0.856 nan 8.290 nan 0.000 0.550 78 E N 0.411 120.557 120.200 -0.090 0.000 2.107 78 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 78 E C 2.424 179.018 176.600 -0.010 0.000 0.982 78 E CA 0.402 56.743 56.400 -0.100 0.000 0.809 78 E CB -0.343 29.331 29.700 -0.043 0.000 0.756 78 E HN 0.419 nan 8.360 nan 0.000 0.459 79 L N 0.273 121.555 121.223 0.098 0.000 2.240 79 L HA -0.040 4.298 4.340 -0.002 0.000 0.211 79 L C 2.167 179.328 176.870 0.485 0.000 1.106 79 L CA 0.690 55.726 54.840 0.327 0.000 0.793 79 L CB -0.154 42.083 42.059 0.297 0.000 0.927 79 L HN 0.071 nan 8.230 nan 0.000 0.446 80 S N 0.027 115.944 115.700 0.362 0.000 2.368 80 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 80 S C 2.232 177.098 174.600 0.445 0.000 1.029 80 S CA 1.136 59.690 58.200 0.589 0.000 0.988 80 S CB -0.177 63.341 63.200 0.531 0.000 0.838 80 S HN 0.479 nan 8.310 nan 0.000 0.462 81 A N 1.680 124.494 122.820 -0.011 0.000 1.940 81 A HA -0.141 4.177 4.320 -0.002 0.000 0.219 81 A C 2.097 179.712 177.584 0.052 0.000 1.176 81 A CA 1.440 53.398 52.037 -0.131 0.000 0.631 81 A CB -0.368 18.273 19.000 -0.597 0.000 0.814 81 A HN 0.264 nan 8.150 nan 0.000 0.446 82 K N -1.249 119.152 120.400 0.002 0.000 2.021 82 K HA -0.116 4.202 4.320 -0.002 0.000 0.205 82 K C 1.834 178.288 176.600 -0.243 0.000 1.047 82 K CA 1.463 57.630 56.287 -0.200 0.000 0.943 82 K CB -0.303 31.987 32.500 -0.351 0.000 0.725 82 K HN 0.693 nan 8.250 nan 0.000 0.439 83 W N 0.582 122.013 121.300 0.219 0.000 2.576 83 W HA 0.123 4.781 4.660 -0.003 0.000 0.275 83 W C 2.264 178.844 176.519 0.102 0.000 1.241 83 W CA 0.496 57.933 57.345 0.153 0.000 1.328 83 W CB -0.214 29.313 29.460 0.113 0.000 1.092 83 W HN 0.135 nan 8.180 nan 0.000 0.586 84 A N 1.268 124.389 122.820 0.501 0.000 1.883 84 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 84 A C -0.307 177.202 177.584 -0.126 0.000 1.186 84 A CA 1.881 53.929 52.037 0.019 0.000 0.624 84 A CB -2.011 16.990 19.000 0.001 0.000 0.822 84 A HN 0.094 nan 8.150 nan 0.000 0.444 85 P HA -0.111 nan 4.420 nan 0.000 0.218 85 P C 1.299 178.533 177.300 -0.110 0.000 1.148 85 P CA 0.885 63.945 63.100 -0.067 0.000 0.822 85 P CB -0.093 31.609 31.700 0.003 0.000 0.784 86 I N -0.616 119.877 120.570 -0.129 0.000 2.163 86 I HA -0.225 3.944 4.170 -0.002 0.000 0.240 86 I C 2.380 178.312 176.117 -0.308 0.000 1.081 86 I CA 1.443 62.651 61.300 -0.154 0.000 1.353 86 I CB -0.919 37.042 38.000 -0.064 0.000 1.054 86 I HN -0.096 nan 8.210 nan 0.000 0.407 87 A N 0.857 123.303 122.820 -0.623 0.000 1.883 87 A HA -0.239 4.079 4.320 -0.002 0.000 0.217 87 A C 2.535 179.965 177.584 -0.256 0.000 1.186 87 A CA 2.134 53.747 52.037 -0.706 0.000 0.624 87 A CB -0.999 17.427 19.000 -0.958 0.000 0.822 87 A HN 0.456 nan 8.150 nan 0.000 0.444 88 A N 0.435 123.117 122.820 -0.230 0.000 1.908 88 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 88 A C 2.049 179.587 177.584 -0.078 0.000 1.181 88 A CA 1.936 53.891 52.037 -0.137 0.000 0.627 88 A CB -0.656 18.248 19.000 -0.161 0.000 0.818 88 A HN 0.816 nan 8.150 nan 0.000 0.445 89 E N -0.061 120.092 120.200 -0.079 0.000 2.204 89 E HA 0.027 4.376 4.350 -0.002 0.000 0.194 89 E C 1.669 178.260 176.600 -0.014 0.000 0.989 89 E CA 0.916 57.291 56.400 -0.042 0.000 0.824 89 E CB -0.295 29.382 29.700 -0.038 0.000 0.756 89 E HN 0.463 nan 8.360 nan 0.000 0.477 90 A N 0.670 123.488 122.820 -0.004 0.000 2.235 90 A HA 0.283 4.601 4.320 -0.002 0.000 0.208 90 A C 1.819 179.431 177.584 0.046 0.000 1.172 90 A CA 0.799 52.860 52.037 0.040 0.000 0.786 90 A CB -0.479 18.584 19.000 0.106 0.000 0.804 90 A HN 0.595 nan 8.150 nan 0.000 0.479 91 G N -1.881 106.941 108.800 0.037 0.000 2.159 91 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.227 91 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.227 91 G C 0.106 175.071 174.900 0.109 0.000 0.986 91 G CA 0.013 45.150 45.100 0.063 0.000 0.651 91 G HN 0.782 nan 8.290 nan 0.000 0.523 92 V N 1.025 120.998 119.914 0.098 0.000 2.546 92 V HA 0.523 4.641 4.120 -0.002 0.000 0.284 92 V C 0.990 177.134 176.094 0.084 0.000 1.050 92 V CA -0.676 61.707 62.300 0.138 0.000 0.981 92 V CB 1.837 33.765 31.823 0.175 0.000 0.990 92 V HN 0.249 nan 8.190 nan 0.000 0.474 93 V N 5.475 125.466 119.914 0.128 0.000 2.385 93 V HA 0.251 4.369 4.120 -0.002 0.000 0.269 93 V C 0.100 176.158 176.094 -0.060 0.000 1.043 93 V CA -0.376 61.950 62.300 0.043 0.000 0.906 93 V CB 1.359 33.206 31.823 0.039 0.000 0.995 93 V HN 0.619 nan 8.190 nan 0.000 0.467 94 V N 7.029 126.833 119.914 -0.182 0.000 2.407 94 V HA 0.420 4.539 4.120 -0.002 0.000 0.278 94 V C 0.033 175.976 176.094 -0.251 0.000 1.037 94 V CA -0.324 61.773 62.300 -0.339 0.000 0.900 94 V CB 1.459 32.875 31.823 -0.678 0.000 0.983 94 V HN 0.667 nan 8.190 nan 0.000 0.459 95 I N 4.124 124.591 120.570 -0.171 0.000 2.307 95 I HA 0.312 4.481 4.170 -0.002 0.000 0.289 95 I C -0.307 175.787 176.117 -0.037 0.000 1.021 95 I CA -0.118 61.120 61.300 -0.102 0.000 1.224 95 I CB 1.262 39.215 38.000 -0.078 0.000 1.376 95 I HN 0.555 nan 8.210 nan 0.000 0.470 96 D N 5.122 125.515 120.400 -0.011 0.000 2.373 96 D HA 0.127 4.765 4.640 -0.002 0.000 0.227 96 D C 0.035 176.410 176.300 0.125 0.000 1.091 96 D CA -0.330 53.742 54.000 0.121 0.000 0.840 96 D CB 0.731 41.657 40.800 0.209 0.000 1.060 96 D HN 0.327 nan 8.370 nan 0.000 0.502 97 N N 3.016 121.799 118.700 0.138 0.000 3.331 97 N HA 0.174 4.913 4.740 -0.002 0.000 0.303 97 N C -1.127 174.445 175.510 0.103 0.000 1.326 97 N CA -0.174 52.930 53.050 0.090 0.000 1.207 97 N CB 0.054 38.574 38.487 0.056 0.000 1.477 97 N HN 0.423 nan 8.380 nan 0.000 0.541 98 T N -3.548 111.085 114.554 0.132 0.000 2.812 98 T HA 0.292 4.641 4.350 -0.002 0.000 0.294 98 T C 0.897 175.672 174.700 0.124 0.000 1.159 98 T CA -0.402 61.772 62.100 0.123 0.000 1.008 98 T CB 0.780 69.734 68.868 0.144 0.000 1.289 98 T HN 0.043 nan 8.240 nan 0.000 0.514 99 S N -0.707 115.072 115.700 0.133 0.000 2.562 99 S HA -0.033 4.436 4.470 -0.002 0.000 0.221 99 S C 1.620 176.329 174.600 0.182 0.000 0.975 99 S CA 0.903 59.206 58.200 0.171 0.000 0.918 99 S CB -0.956 62.384 63.200 0.234 0.000 0.772 99 S HN 0.885 nan 8.310 nan 0.000 0.531 100 H N 1.394 120.468 119.070 0.007 0.000 2.319 100 H HA -0.007 4.548 4.556 -0.003 0.000 0.299 100 H C 0.744 175.951 175.328 -0.202 0.000 1.092 100 H CA 2.007 57.953 56.048 -0.170 0.000 1.302 100 H CB -0.394 29.107 29.762 -0.436 0.000 1.373 100 H HN 0.533 nan 8.280 nan 0.000 0.497 101 F N -0.537 119.352 119.950 -0.102 0.000 2.695 101 F HA 0.291 4.817 4.527 -0.001 0.000 0.303 101 F C 2.079 177.756 175.800 -0.206 0.000 1.091 101 F CA -0.067 57.819 58.000 -0.189 0.000 1.300 101 F CB 0.119 39.066 39.000 -0.089 0.000 1.071 101 F HN 0.017 nan 8.300 nan 0.000 0.578 102 R N -0.657 119.730 120.500 -0.187 0.000 2.148 102 R HA -0.129 4.209 4.340 -0.002 0.000 0.227 102 R C 0.601 176.495 176.300 -0.678 0.000 1.103 102 R CA 1.378 57.146 56.100 -0.553 0.000 0.983 102 R CB -0.286 29.437 30.300 -0.962 0.000 0.874 102 R HN 0.362 nan 8.270 nan 0.000 0.451 103 Y N -0.255 120.043 120.300 -0.003 0.000 2.481 103 Y HA 0.217 4.766 4.550 -0.002 0.000 0.247 103 Y C -0.210 175.674 175.900 -0.027 0.000 1.151 103 Y CA -1.047 57.036 58.100 -0.029 0.000 1.238 103 Y CB 0.174 38.598 38.460 -0.060 0.000 1.179 103 Y HN -0.197 nan 8.280 nan 0.000 0.524 104 D N 0.584 121.027 120.400 0.071 0.000 2.434 104 D HA -0.103 4.536 4.640 -0.002 0.000 0.252 104 D C 0.928 177.264 176.300 0.060 0.000 1.185 104 D CA 0.263 54.307 54.000 0.074 0.000 0.886 104 D CB 0.439 41.293 40.800 0.090 0.000 1.148 104 D HN 0.237 nan 8.370 nan 0.000 0.483 105 Y N 2.543 122.831 120.300 -0.019 0.000 2.256 105 Y HA -0.247 4.301 4.550 -0.003 0.000 0.288 105 Y C 1.481 177.360 175.900 -0.035 0.000 1.155 105 Y CA 1.716 59.799 58.100 -0.029 0.000 1.203 105 Y CB 0.235 38.676 38.460 -0.031 0.000 0.980 105 Y HN 0.373 nan 8.280 nan 0.000 0.530 106 D N -0.694 119.700 120.400 -0.010 0.000 2.328 106 D HA 0.045 4.684 4.640 -0.002 0.000 0.226 106 D C 0.000 176.222 176.300 -0.131 0.000 1.066 106 D CA 0.373 54.323 54.000 -0.084 0.000 0.861 106 D CB -0.573 40.223 40.800 -0.006 0.000 0.912 106 D HN 0.316 nan 8.370 nan 0.000 0.521 107 I N 1.832 122.322 120.570 -0.132 0.000 2.389 107 I HA 0.254 4.423 4.170 -0.002 0.000 0.288 107 I C -2.415 173.614 176.117 -0.148 0.000 0.999 107 I CA -2.505 58.714 61.300 -0.134 0.000 1.129 107 I CB 2.403 40.338 38.000 -0.108 0.000 1.288 107 I HN -0.288 nan 8.210 nan 0.000 0.444 108 P HA 0.132 nan 4.420 nan 0.000 0.276 108 P C -0.988 176.243 177.300 -0.115 0.000 1.230 108 P CA -0.429 62.596 63.100 -0.126 0.000 0.776 108 P CB 1.574 33.215 31.700 -0.098 0.000 0.888 109 L N 5.087 126.238 121.223 -0.120 0.000 2.294 109 L HA 0.387 4.725 4.340 -0.002 0.000 0.283 109 L C -1.028 175.782 176.870 -0.101 0.000 1.015 109 L CA -0.521 54.245 54.840 -0.123 0.000 0.831 109 L CB 1.228 43.192 42.059 -0.159 0.000 1.217 109 L HN 0.065 nan 8.230 nan 0.000 0.420 110 V N 5.717 125.581 119.914 -0.084 0.000 2.487 110 V HA 0.541 4.660 4.120 -0.002 0.000 0.298 110 V C -0.522 175.537 176.094 -0.059 0.000 1.028 110 V CA -0.722 61.540 62.300 -0.064 0.000 0.860 110 V CB 1.961 33.757 31.823 -0.047 0.000 0.991 110 V HN 0.431 nan 8.190 nan 0.000 0.427 111 V N 7.026 126.905 119.914 -0.059 0.000 2.350 111 V HA 0.291 4.410 4.120 -0.002 0.000 0.285 111 V C -1.743 174.342 176.094 -0.014 0.000 1.014 111 V CA -1.515 60.758 62.300 -0.046 0.000 0.831 111 V CB 1.737 33.515 31.823 -0.075 0.000 1.000 111 V HN 0.682 nan 8.190 nan 0.000 0.433 112 P HA -0.099 nan 4.420 nan 0.000 0.218 112 P C 1.128 178.449 177.300 0.036 0.000 1.148 112 P CA 0.942 64.056 63.100 0.024 0.000 0.822 112 P CB 0.410 32.126 31.700 0.028 0.000 0.784 113 E N -1.351 118.870 120.200 0.035 0.000 2.338 113 E HA -0.061 4.287 4.350 -0.002 0.000 0.197 113 E C 1.568 178.205 176.600 0.063 0.000 1.007 113 E CA 0.670 57.100 56.400 0.050 0.000 0.849 113 E CB -0.384 29.348 29.700 0.053 0.000 0.774 113 E HN 0.143 nan 8.360 nan 0.000 0.506 114 V N 0.805 120.748 119.914 0.048 0.000 2.870 114 V HA 0.029 4.148 4.120 -0.002 0.000 0.232 114 V C 0.402 176.540 176.094 0.073 0.000 1.161 114 V CA 0.734 63.076 62.300 0.070 0.000 1.204 114 V CB 0.023 31.849 31.823 0.004 0.000 1.003 114 V HN 0.318 nan 8.190 nan 0.000 0.499 115 N N 0.777 119.498 118.700 0.034 0.000 2.696 115 N HA 0.181 4.920 4.740 -0.002 0.000 0.308 115 N C -1.995 173.537 175.510 0.037 0.000 1.915 115 N CA -1.649 51.425 53.050 0.039 0.000 0.906 115 N CB 0.629 39.125 38.487 0.014 0.000 1.284 115 N HN 0.253 nan 8.380 nan 0.000 0.488 116 P HA -0.149 nan 4.420 nan 0.000 0.221 116 P C 0.373 177.731 177.300 0.097 0.000 1.145 116 P CA 1.344 64.485 63.100 0.068 0.000 0.795 116 P CB 0.389 32.135 31.700 0.076 0.000 0.775 117 E N 0.625 120.880 120.200 0.091 0.000 2.274 117 E HA 0.006 4.355 4.350 -0.002 0.000 0.194 117 E C 2.157 178.810 176.600 0.089 0.000 0.996 117 E CA 0.997 57.465 56.400 0.114 0.000 0.840 117 E CB -1.167 28.586 29.700 0.088 0.000 0.772 117 E HN 0.203 nan 8.360 nan 0.000 0.491 118 A N 1.100 123.945 122.820 0.041 0.000 2.067 118 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 118 A C 2.122 179.694 177.584 -0.021 0.000 1.158 118 A CA 0.710 52.744 52.037 -0.005 0.000 0.661 118 A CB -0.693 18.288 19.000 -0.031 0.000 0.801 118 A HN 0.243 nan 8.150 nan 0.000 0.452 119 I N -0.062 120.506 120.570 -0.003 0.000 2.248 119 I HA -0.362 3.806 4.170 -0.002 0.000 0.248 119 I C 2.899 178.933 176.117 -0.137 0.000 1.107 119 I CA 1.000 62.263 61.300 -0.062 0.000 1.373 119 I CB -0.321 37.653 38.000 -0.044 0.000 1.055 119 I HN 0.384 nan 8.210 nan 0.000 0.418 120 A N 0.253 122.986 122.820 -0.144 0.000 1.997 120 A HA -0.253 4.065 4.320 -0.002 0.000 0.221 120 A C 2.108 179.575 177.584 -0.195 0.000 1.172 120 A CA 1.731 53.675 52.037 -0.155 0.000 0.645 120 A CB -0.493 18.582 19.000 0.126 0.000 0.813 120 A HN 0.409 nan 8.150 nan 0.000 0.454 121 E N -0.455 119.664 120.200 -0.135 0.000 2.515 121 E HA -0.125 4.224 4.350 -0.002 0.000 0.201 121 E C 1.395 177.874 176.600 -0.202 0.000 1.071 121 E CA 0.774 57.068 56.400 -0.177 0.000 0.880 121 E CB -0.443 29.171 29.700 -0.144 0.000 0.828 121 E HN 0.921 nan 8.360 nan 0.000 0.540 122 F N 0.817 120.630 119.950 -0.228 0.000 2.236 122 F HA -0.154 4.372 4.527 -0.001 0.000 0.302 122 F C 1.870 177.563 175.800 -0.177 0.000 1.073 122 F CA 0.986 58.859 58.000 -0.213 0.000 1.336 122 F CB -0.397 38.463 39.000 -0.233 0.000 1.040 122 F HN -0.149 nan 8.300 nan 0.000 0.507 123 R N 0.657 120.534 120.500 -1.038 0.000 2.189 123 R HA -0.094 4.244 4.340 -0.002 0.000 0.223 123 R C 1.742 177.820 176.300 -0.371 0.000 1.092 123 R CA 0.949 56.556 56.100 -0.822 0.000 0.989 123 R CB -0.578 29.240 30.300 -0.803 0.000 0.876 123 R HN 0.363 nan 8.270 nan 0.000 0.457 124 N N 1.003 119.535 118.700 -0.280 0.000 2.036 124 N HA -0.171 4.567 4.740 -0.002 0.000 0.195 124 N C 1.053 176.475 175.510 -0.147 0.000 1.037 124 N CA 1.456 54.401 53.050 -0.176 0.000 0.855 124 N CB 0.006 38.407 38.487 -0.144 0.000 1.033 124 N HN 0.261 nan 8.380 nan 0.000 0.423 125 R N -0.659 119.750 120.500 -0.152 0.000 2.549 125 R HA 0.213 4.551 4.340 -0.002 0.000 0.399 125 R C -0.441 175.774 176.300 -0.142 0.000 0.964 125 R CA -0.331 55.683 56.100 -0.143 0.000 1.173 125 R CB 0.343 30.543 30.300 -0.166 0.000 1.535 125 R HN -0.006 nan 8.270 nan 0.000 0.551 126 N N 1.069 119.718 118.700 -0.085 0.000 2.741 126 N HA -0.162 4.577 4.740 -0.002 0.000 0.250 126 N C -0.917 174.544 175.510 -0.082 0.000 1.115 126 N CA 1.096 54.152 53.050 0.011 0.000 0.724 126 N CB -1.074 37.413 38.487 -0.001 0.000 1.090 126 N HN 0.377 nan 8.380 nan 0.000 0.558 127 I N 0.475 120.958 120.570 -0.146 0.000 2.533 127 I HA 0.458 4.627 4.170 -0.002 0.000 0.290 127 I C -0.065 175.944 176.117 -0.179 0.000 1.056 127 I CA -0.599 60.540 61.300 -0.267 0.000 1.057 127 I CB 1.907 39.584 38.000 -0.539 0.000 1.240 127 I HN -0.130 nan 8.210 nan 0.000 0.423 128 I N 4.722 125.200 120.570 -0.154 0.000 2.509 128 I HA 0.646 4.815 4.170 -0.002 0.000 0.293 128 I C -0.028 176.029 176.117 -0.100 0.000 1.020 128 I CA -0.641 60.594 61.300 -0.109 0.000 1.088 128 I CB 2.106 40.053 38.000 -0.088 0.000 1.267 128 I HN 0.595 nan 8.210 nan 0.000 0.430 129 A N 5.328 128.101 122.820 -0.079 0.000 2.292 129 A HA 0.393 4.711 4.320 -0.002 0.000 0.319 129 A C -0.448 177.105 177.584 -0.052 0.000 1.206 129 A CA -0.591 51.420 52.037 -0.042 0.000 0.835 129 A CB 0.527 19.501 19.000 -0.045 0.000 1.164 129 A HN 0.832 nan 8.150 nan 0.000 0.505 130 N N 2.828 121.514 118.700 -0.024 0.000 2.444 130 N HA 0.335 5.074 4.740 -0.002 0.000 0.271 130 N C -2.597 172.891 175.510 -0.036 0.000 1.069 130 N CA -1.452 51.581 53.050 -0.027 0.000 0.965 130 N CB 1.138 39.622 38.487 -0.005 0.000 1.092 130 N HN 0.318 nan 8.380 nan 0.000 0.476 131 P HA 0.009 nan 4.420 nan 0.000 0.274 131 P C -0.579 176.708 177.300 -0.021 0.000 1.256 131 P CA -0.473 62.592 63.100 -0.058 0.000 0.795 131 P CB 0.524 32.178 31.700 -0.077 0.000 1.038 132 N N 0.499 119.197 118.700 -0.003 0.000 2.454 132 N HA -0.065 4.674 4.740 -0.002 0.000 0.254 132 N C 1.168 176.690 175.510 0.020 0.000 1.228 132 N CA -0.134 52.933 53.050 0.028 0.000 0.900 132 N CB 0.492 39.009 38.487 0.049 0.000 1.089 132 N HN 0.513 nan 8.380 nan 0.000 0.449 133 C N 2.018 121.345 119.300 0.044 0.000 2.413 133 C HA -0.099 4.359 4.460 -0.002 0.000 0.277 133 C C 2.762 177.792 174.990 0.068 0.000 1.228 133 C CA 0.831 59.874 59.018 0.043 0.000 1.731 133 C CB -1.451 26.308 27.740 0.031 0.000 2.042 133 C HN 0.756 nan 8.230 nan 0.000 0.468 134 S N 1.293 117.061 115.700 0.114 0.000 2.370 134 S HA -0.170 4.299 4.470 -0.002 0.000 0.226 134 S C 1.907 176.502 174.600 -0.008 0.000 1.033 134 S CA 2.232 60.466 58.200 0.056 0.000 1.011 134 S CB -0.844 62.351 63.200 -0.008 0.000 0.852 134 S HN 0.809 nan 8.310 nan 0.000 0.457 135 T N 2.759 117.301 114.554 -0.020 0.000 2.701 135 T HA 0.023 4.371 4.350 -0.002 0.000 0.263 135 T C 1.783 176.439 174.700 -0.073 0.000 1.040 135 T CA 1.181 63.248 62.100 -0.055 0.000 1.147 135 T CB -0.523 68.312 68.868 -0.056 0.000 0.865 135 T HN 0.289 nan 8.240 nan 0.000 0.426 136 I N 1.961 122.497 120.570 -0.056 0.000 2.113 136 I HA -0.374 3.795 4.170 -0.002 0.000 0.242 136 I C 3.007 179.096 176.117 -0.046 0.000 1.057 136 I CA 2.048 63.315 61.300 -0.057 0.000 1.314 136 I CB -0.601 37.376 38.000 -0.037 0.000 1.022 136 I HN 0.463 nan 8.210 nan 0.000 0.408 137 Q N 0.716 120.496 119.800 -0.033 0.000 2.119 137 Q HA -0.245 4.094 4.340 -0.002 0.000 0.201 137 Q C 2.300 178.283 176.000 -0.027 0.000 0.972 137 Q CA 1.589 57.373 55.803 -0.031 0.000 0.847 137 Q CB -0.496 28.217 28.738 -0.042 0.000 0.903 137 Q HN 0.544 nan 8.270 nan 0.000 0.433 138 M N 0.856 120.435 119.600 -0.036 0.000 2.080 138 M HA -0.141 4.337 4.480 -0.002 0.000 0.260 138 M C 1.922 178.223 176.300 0.002 0.000 1.068 138 M CA 1.562 56.850 55.300 -0.020 0.000 1.109 138 M CB 0.049 32.631 32.600 -0.029 0.000 1.342 138 M HN 0.302 nan 8.290 nan 0.000 0.405 139 L N -0.945 120.243 121.223 -0.058 0.000 2.156 139 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 139 L C 2.313 179.199 176.870 0.026 0.000 1.095 139 L CA 0.485 55.268 54.840 -0.096 0.000 0.770 139 L CB -0.743 41.093 42.059 -0.371 0.000 0.914 139 L HN 0.203 nan 8.230 nan 0.000 0.439 140 V N 0.610 120.533 119.914 0.016 0.000 2.287 140 V HA -0.299 3.820 4.120 -0.002 0.000 0.248 140 V C 2.829 178.978 176.094 0.090 0.000 1.053 140 V CA 1.951 64.284 62.300 0.055 0.000 1.027 140 V CB -0.889 30.957 31.823 0.040 0.000 0.646 140 V HN 0.479 nan 8.190 nan 0.000 0.447 141 A N -0.541 122.328 122.820 0.081 0.000 1.930 141 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 141 A C 2.156 179.818 177.584 0.130 0.000 1.175 141 A CA 1.634 53.730 52.037 0.097 0.000 0.627 141 A CB -0.407 18.637 19.000 0.074 0.000 0.815 141 A HN 0.522 nan 8.150 nan 0.000 0.443 142 L N -1.202 120.123 121.223 0.170 0.000 2.375 142 L HA -0.021 4.317 4.340 -0.002 0.000 0.215 142 L C 2.351 179.381 176.870 0.267 0.000 1.108 142 L CA 0.970 55.944 54.840 0.223 0.000 0.830 142 L CB -0.255 41.971 42.059 0.279 0.000 0.959 142 L HN 0.344 nan 8.230 nan 0.000 0.457 143 K N 1.720 122.304 120.400 0.306 0.000 2.020 143 K HA -0.165 4.153 4.320 -0.002 0.000 0.212 143 K C -0.718 176.005 176.600 0.204 0.000 1.050 143 K CA 1.929 58.399 56.287 0.304 0.000 0.929 143 K CB -1.328 31.336 32.500 0.273 0.000 0.714 143 K HN 0.086 nan 8.250 nan 0.000 0.443 144 P HA -0.074 nan 4.420 nan 0.000 0.218 144 P C 1.140 178.496 177.300 0.093 0.000 1.149 144 P CA 1.321 64.488 63.100 0.112 0.000 0.817 144 P CB -0.023 31.735 31.700 0.096 0.000 0.785 145 I N -2.314 118.318 120.570 0.103 0.000 2.202 145 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 145 I C 2.445 178.589 176.117 0.045 0.000 1.091 145 I CA 1.420 62.764 61.300 0.073 0.000 1.368 145 I CB -0.786 37.266 38.000 0.086 0.000 1.058 145 I HN -0.102 nan 8.210 nan 0.000 0.410 146 Y N 2.083 122.334 120.300 -0.082 0.000 2.165 146 Y HA -0.328 4.220 4.550 -0.003 0.000 0.286 146 Y C 2.200 178.015 175.900 -0.142 0.000 1.155 146 Y CA 1.931 59.908 58.100 -0.205 0.000 1.164 146 Y CB -0.235 37.922 38.460 -0.505 0.000 0.978 146 Y HN 0.191 nan 8.280 nan 0.000 0.513 147 D N -0.289 120.123 120.400 0.020 0.000 2.144 147 D HA -0.112 4.527 4.640 -0.002 0.000 0.200 147 D C 2.197 178.460 176.300 -0.062 0.000 0.978 147 D CA 1.294 55.286 54.000 -0.014 0.000 0.833 147 D CB -0.432 40.410 40.800 0.070 0.000 0.961 147 D HN 0.483 nan 8.370 nan 0.000 0.470 148 A N 0.304 123.100 122.820 -0.039 0.000 1.854 148 A HA -0.048 4.271 4.320 -0.002 0.000 0.214 148 A C 2.067 179.612 177.584 -0.064 0.000 1.192 148 A CA 2.045 54.062 52.037 -0.034 0.000 0.611 148 A CB -0.110 18.888 19.000 -0.003 0.000 0.832 148 A HN 0.210 nan 8.150 nan 0.000 0.442 149 V N -4.870 114.990 119.914 -0.089 0.000 3.382 149 V HA 0.579 4.698 4.120 -0.002 0.000 0.296 149 V C 0.892 176.896 176.094 -0.150 0.000 1.529 149 V CA 0.097 62.345 62.300 -0.087 0.000 1.048 149 V CB -0.918 30.884 31.823 -0.034 0.000 0.878 149 V HN 1.763 nan 8.190 nan 0.000 0.442 150 G N 1.021 109.650 108.800 -0.285 0.000 2.819 150 G HA2 -0.116 3.842 3.960 -0.002 0.000 0.682 150 G HA3 -0.116 3.842 3.960 -0.002 0.000 0.682 150 G C -0.964 173.808 174.900 -0.213 0.000 1.481 150 G CA -0.027 44.807 45.100 -0.444 0.000 0.904 150 G HN 0.679 nan 8.290 nan 0.000 0.563 151 I N 0.488 120.973 120.570 -0.141 0.000 2.478 151 I HA 0.335 4.504 4.170 -0.002 0.000 0.287 151 I C 1.056 177.206 176.117 0.056 0.000 1.042 151 I CA -0.599 60.721 61.300 0.033 0.000 1.067 151 I CB 1.930 40.021 38.000 0.151 0.000 1.233 151 I HN 0.868 nan 8.210 nan 0.000 0.431 152 E N 5.647 125.868 120.200 0.035 0.000 2.075 152 E HA 0.123 4.472 4.350 -0.002 0.000 0.190 152 E C 0.596 177.227 176.600 0.052 0.000 0.969 152 E CA 0.521 56.948 56.400 0.045 0.000 0.815 152 E CB 0.735 30.459 29.700 0.039 0.000 0.776 152 E HN 0.524 nan 8.360 nan 0.000 0.457 153 R N 0.072 120.589 120.500 0.028 0.000 2.626 153 R HA 0.434 4.773 4.340 -0.002 0.000 0.274 153 R C -1.712 174.601 176.300 0.022 0.000 1.031 153 R CA -0.477 55.637 56.100 0.023 0.000 0.898 153 R CB 1.312 31.612 30.300 -0.001 0.000 1.222 153 R HN -0.033 nan 8.270 nan 0.000 0.455 154 I N 2.931 123.524 120.570 0.039 0.000 2.418 154 I HA 0.336 4.504 4.170 -0.002 0.000 0.287 154 I C -0.736 175.397 176.117 0.025 0.000 1.008 154 I CA -0.811 60.514 61.300 0.042 0.000 1.104 154 I CB 2.099 40.136 38.000 0.063 0.000 1.264 154 I HN 0.550 nan 8.210 nan 0.000 0.438 155 N N 4.894 123.609 118.700 0.025 0.000 2.426 155 N HA 0.586 5.324 4.740 -0.002 0.000 0.275 155 N C -1.210 174.263 175.510 -0.062 0.000 1.019 155 N CA -0.322 52.724 53.050 -0.007 0.000 0.941 155 N CB 2.223 40.714 38.487 0.006 0.000 1.123 155 N HN 0.290 nan 8.380 nan 0.000 0.486 156 V N 2.033 121.906 119.914 -0.067 0.000 2.760 156 V HA 0.709 4.828 4.120 -0.002 0.000 0.309 156 V C -0.932 175.109 176.094 -0.089 0.000 1.077 156 V CA -0.367 61.882 62.300 -0.084 0.000 0.910 156 V CB 1.906 33.700 31.823 -0.048 0.000 1.008 156 V HN 0.821 nan 8.190 nan 0.000 0.424 157 T N 1.833 116.335 114.554 -0.086 0.000 2.876 157 T HA 0.774 5.122 4.350 -0.002 0.000 0.289 157 T C -0.290 174.373 174.700 -0.063 0.000 1.014 157 T CA -0.084 61.958 62.100 -0.096 0.000 0.986 157 T CB 1.675 70.478 68.868 -0.108 0.000 1.021 157 T HN 1.100 nan 8.240 nan 0.000 0.458 158 T N 0.058 114.502 114.554 -0.184 0.000 2.945 158 T HA 0.641 4.989 4.350 -0.002 0.000 0.286 158 T C -1.320 173.179 174.700 -0.336 0.000 1.025 158 T CA -0.776 61.234 62.100 -0.149 0.000 1.039 158 T CB 1.028 69.774 68.868 -0.202 0.000 1.068 158 T HN 0.619 nan 8.240 nan 0.000 0.497 159 Y N 0.657 120.850 120.300 -0.177 0.000 2.749 159 Y HA 0.407 4.955 4.550 -0.003 0.000 0.343 159 Y C 0.319 176.117 175.900 -0.170 0.000 1.015 159 Y CA -0.859 57.170 58.100 -0.119 0.000 1.270 159 Y CB 1.072 39.530 38.460 -0.004 0.000 1.097 159 Y HN 0.607 nan 8.280 nan 0.000 0.571 160 Q N 1.744 121.430 119.800 -0.189 0.000 2.307 160 Q HA 0.441 4.780 4.340 -0.002 0.000 0.262 160 Q C -0.029 175.903 176.000 -0.113 0.000 0.961 160 Q CA -0.837 54.757 55.803 -0.348 0.000 0.882 160 Q CB 1.790 30.130 28.738 -0.664 0.000 1.264 160 Q HN 0.693 nan 8.270 nan 0.000 0.446 161 S N 0.132 115.929 115.700 0.162 0.000 2.584 161 S HA 0.053 4.522 4.470 -0.002 0.000 0.270 161 S C 1.358 175.978 174.600 0.034 0.000 1.346 161 S CA -0.426 57.810 58.200 0.061 0.000 1.018 161 S CB 0.891 64.143 63.200 0.088 0.000 0.899 161 S HN 0.583 nan 8.310 nan 0.000 0.542 162 V N -0.501 119.373 119.914 -0.067 0.000 2.759 162 V HA -0.097 4.022 4.120 -0.002 0.000 0.256 162 V C 2.244 178.434 176.094 0.161 0.000 1.080 162 V CA 1.616 63.946 62.300 0.049 0.000 1.101 162 V CB -1.895 29.940 31.823 0.020 0.000 0.698 162 V HN 1.019 nan 8.190 nan 0.000 0.477 163 S N 1.202 116.960 115.700 0.095 0.000 2.474 163 S HA 0.028 4.497 4.470 -0.002 0.000 0.235 163 S C 1.997 176.684 174.600 0.145 0.000 0.997 163 S CA 1.004 59.282 58.200 0.131 0.000 0.949 163 S CB -0.885 62.416 63.200 0.168 0.000 0.766 163 S HN 0.789 nan 8.310 nan 0.000 0.517 164 G N 1.249 110.162 108.800 0.188 0.000 2.479 164 G HA2 0.112 4.070 3.960 -0.002 0.000 0.220 164 G HA3 0.112 4.070 3.960 -0.002 0.000 0.220 164 G C 1.084 176.077 174.900 0.154 0.000 1.115 164 G CA 0.517 45.738 45.100 0.202 0.000 0.757 164 G HN 0.837 nan 8.290 nan 0.000 0.560 165 A N -0.200 122.726 122.820 0.176 0.000 2.507 165 A HA 0.609 4.928 4.320 -0.002 0.000 0.270 165 A C 1.430 179.044 177.584 0.050 0.000 1.318 165 A CA 0.922 53.030 52.037 0.118 0.000 0.924 165 A CB -0.644 18.452 19.000 0.160 0.000 1.061 165 A HN 1.626 nan 8.150 nan 0.000 0.516 166 G N 0.386 109.228 108.800 0.070 0.000 2.645 166 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.246 166 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.246 166 G C 0.656 175.591 174.900 0.058 0.000 1.322 166 G CA 0.386 45.516 45.100 0.051 0.000 0.898 166 G HN 0.392 nan 8.290 nan 0.000 0.573 167 K N 0.288 120.714 120.400 0.042 0.000 2.217 167 K HA 0.228 4.547 4.320 -0.002 0.000 0.202 167 K C 3.041 179.657 176.600 0.026 0.000 1.051 167 K CA 1.492 57.809 56.287 0.051 0.000 0.952 167 K CB -0.285 32.239 32.500 0.039 0.000 0.736 167 K HN 0.723 nan 8.250 nan 0.000 0.453 168 A N 1.332 124.142 122.820 -0.016 0.000 1.917 168 A HA -0.155 4.164 4.320 -0.002 0.000 0.219 168 A C 2.382 179.912 177.584 -0.090 0.000 1.182 168 A CA 2.109 54.106 52.037 -0.066 0.000 0.633 168 A CB -1.279 17.652 19.000 -0.115 0.000 0.819 168 A HN 0.429 nan 8.150 nan 0.000 0.448 169 G N -0.150 108.609 108.800 -0.068 0.000 2.404 169 G HA2 -0.158 3.800 3.960 -0.002 0.000 0.215 169 G HA3 -0.158 3.800 3.960 -0.002 0.000 0.215 169 G C 1.538 176.542 174.900 0.174 0.000 1.174 169 G CA 1.068 46.189 45.100 0.034 0.000 0.780 169 G HN 0.478 nan 8.290 nan 0.000 0.537 170 I N 1.124 121.793 120.570 0.165 0.000 2.163 170 I HA -0.174 3.995 4.170 -0.002 0.000 0.243 170 I C 2.338 178.601 176.117 0.243 0.000 1.085 170 I CA 1.402 62.857 61.300 0.258 0.000 1.347 170 I CB -0.229 37.899 38.000 0.214 0.000 1.044 170 I HN 0.040 nan 8.210 nan 0.000 0.408 171 D N 0.369 120.845 120.400 0.126 0.000 2.149 171 D HA -0.232 4.406 4.640 -0.002 0.000 0.198 171 D C 2.030 178.380 176.300 0.084 0.000 0.990 171 D CA 1.244 55.296 54.000 0.087 0.000 0.839 171 D CB -0.215 40.606 40.800 0.036 0.000 0.948 171 D HN 0.404 nan 8.370 nan 0.000 0.460 172 E N -0.272 119.969 120.200 0.069 0.000 2.110 172 E HA -0.152 4.196 4.350 -0.002 0.000 0.193 172 E C 1.967 178.624 176.600 0.095 0.000 0.988 172 E CA 0.539 56.980 56.400 0.070 0.000 0.804 172 E CB -0.069 29.655 29.700 0.040 0.000 0.745 172 E HN 0.108 nan 8.360 nan 0.000 0.458 173 L N 0.503 121.789 121.223 0.104 0.000 2.007 173 L HA 0.055 4.394 4.340 -0.002 0.000 0.205 173 L C 2.282 179.180 176.870 0.047 0.000 1.073 173 L CA 2.196 57.018 54.840 -0.030 0.000 0.744 173 L CB -0.983 40.895 42.059 -0.301 0.000 0.898 173 L HN 0.167 nan 8.230 nan 0.000 0.435 174 A N -0.413 122.578 122.820 0.286 0.000 1.948 174 A HA -0.128 4.191 4.320 -0.002 0.000 0.220 174 A C 2.275 179.942 177.584 0.138 0.000 1.177 174 A CA 1.798 54.017 52.037 0.304 0.000 0.636 174 A CB -1.662 17.489 19.000 0.252 0.000 0.815 174 A HN 0.582 nan 8.150 nan 0.000 0.449 175 G N -1.037 107.824 108.800 0.103 0.000 2.484 175 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.215 175 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.215 175 G C 1.598 176.537 174.900 0.065 0.000 1.219 175 G CA 0.990 46.131 45.100 0.068 0.000 0.791 175 G HN 0.607 nan 8.290 nan 0.000 0.550 176 Q N -0.362 119.471 119.800 0.055 0.000 2.124 176 Q HA -0.076 4.262 4.340 -0.002 0.000 0.202 176 Q C 2.885 178.928 176.000 0.071 0.000 0.977 176 Q CA 1.701 57.539 55.803 0.060 0.000 0.850 176 Q CB -0.251 28.513 28.738 0.042 0.000 0.901 176 Q HN 0.436 nan 8.270 nan 0.000 0.429 177 T N 0.783 115.347 114.554 0.017 0.000 2.708 177 T HA -0.174 4.175 4.350 -0.002 0.000 0.266 177 T C 1.913 176.697 174.700 0.139 0.000 1.037 177 T CA 1.217 63.324 62.100 0.012 0.000 1.146 177 T CB -0.374 68.413 68.868 -0.135 0.000 0.865 177 T HN 0.412 nan 8.240 nan 0.000 0.435 178 A N 1.983 124.874 122.820 0.118 0.000 1.865 178 A HA -0.192 4.126 4.320 -0.002 0.000 0.217 178 A C 2.272 179.956 177.584 0.166 0.000 1.191 178 A CA 1.816 53.932 52.037 0.132 0.000 0.623 178 A CB -0.548 18.514 19.000 0.103 0.000 0.826 178 A HN 0.445 nan 8.150 nan 0.000 0.444 179 K N -0.684 119.816 120.400 0.167 0.000 2.103 179 K HA -0.070 4.249 4.320 -0.002 0.000 0.207 179 K C 1.899 178.649 176.600 0.250 0.000 1.048 179 K CA 1.436 57.867 56.287 0.242 0.000 0.930 179 K CB -0.363 32.244 32.500 0.179 0.000 0.716 179 K HN 0.492 nan 8.250 nan 0.000 0.444 180 L N 0.635 121.978 121.223 0.199 0.000 2.109 180 L HA -0.108 4.231 4.340 -0.002 0.000 0.207 180 L C 2.112 179.062 176.870 0.134 0.000 1.086 180 L CA 0.698 55.643 54.840 0.174 0.000 0.760 180 L CB -0.207 41.993 42.059 0.234 0.000 0.910 180 L HN 0.151 nan 8.230 nan 0.000 0.437 181 L N -0.032 121.292 121.223 0.168 0.000 2.549 181 L HA -0.097 4.242 4.340 -0.002 0.000 0.229 181 L C 0.836 177.747 176.870 0.070 0.000 1.158 181 L CA 0.531 55.441 54.840 0.116 0.000 0.842 181 L CB -0.268 41.883 42.059 0.153 0.000 0.952 181 L HN 0.381 nan 8.230 nan 0.000 0.452 182 N N -0.375 118.373 118.700 0.081 0.000 2.282 182 N HA 0.165 4.904 4.740 -0.002 0.000 0.240 182 N C 1.175 176.554 175.510 -0.219 0.000 1.182 182 N CA 0.793 53.854 53.050 0.019 0.000 0.874 182 N CB 1.375 39.967 38.487 0.175 0.000 1.126 182 N HN 0.244 nan 8.380 nan 0.000 0.516 183 G N 0.357 109.060 108.800 -0.163 0.000 2.234 183 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.260 183 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.260 183 G C -0.194 174.546 174.900 -0.267 0.000 0.987 183 G CA 0.102 45.049 45.100 -0.255 0.000 0.625 183 G HN 0.402 nan 8.290 nan 0.000 0.532 184 Y N 1.558 121.879 120.300 0.034 0.000 2.309 184 Y HA 0.502 5.051 4.550 -0.002 0.000 0.327 184 Y C -1.530 174.393 175.900 0.039 0.000 1.172 184 Y CA -2.083 56.037 58.100 0.033 0.000 1.280 184 Y CB 0.657 39.137 38.460 0.033 0.000 1.234 184 Y HN 0.004 nan 8.280 nan 0.000 0.512 185 P HA 0.121 nan 4.420 nan 0.000 0.270 185 P C -1.013 176.359 177.300 0.119 0.000 1.223 185 P CA -0.359 62.814 63.100 0.121 0.000 0.785 185 P CB 0.590 32.346 31.700 0.092 0.000 0.923 186 A N 1.529 124.406 122.820 0.096 0.000 2.331 186 A HA 0.282 4.600 4.320 -0.002 0.000 0.283 186 A C -0.104 177.519 177.584 0.064 0.000 1.142 186 A CA -0.342 51.746 52.037 0.085 0.000 0.812 186 A CB -0.137 18.914 19.000 0.086 0.000 1.074 186 A HN 0.522 nan 8.150 nan 0.000 0.497 187 E N 1.294 121.525 120.200 0.053 0.000 2.156 187 E HA 0.405 4.754 4.350 -0.002 0.000 0.279 187 E C -0.475 176.147 176.600 0.038 0.000 0.965 187 E CA -0.451 55.972 56.400 0.038 0.000 0.789 187 E CB 1.433 31.147 29.700 0.023 0.000 1.098 187 E HN 0.668 nan 8.360 nan 0.000 0.397 188 T N 0.632 115.208 114.554 0.036 0.000 2.781 188 T HA 0.307 4.655 4.350 -0.002 0.000 0.305 188 T C 0.270 174.976 174.700 0.010 0.000 1.001 188 T CA -0.840 61.284 62.100 0.040 0.000 0.950 188 T CB 0.508 69.411 68.868 0.060 0.000 0.955 188 T HN 0.264 nan 8.240 nan 0.000 0.471 189 N N 1.939 120.627 118.700 -0.020 0.000 2.348 189 N HA 0.075 4.814 4.740 -0.002 0.000 0.183 189 N C 1.105 176.555 175.510 -0.100 0.000 1.094 189 N CA 0.335 53.356 53.050 -0.048 0.000 0.885 189 N CB 0.821 39.280 38.487 -0.047 0.000 1.065 189 N HN 0.601 nan 8.380 nan 0.000 0.472 190 T N -0.042 114.408 114.554 -0.174 0.000 3.205 190 T HA 0.268 4.616 4.350 -0.002 0.000 0.238 190 T C 0.362 174.866 174.700 -0.326 0.000 0.974 190 T CA 0.051 61.938 62.100 -0.354 0.000 1.246 190 T CB 0.117 68.587 68.868 -0.662 0.000 1.007 190 T HN -0.137 nan 8.240 nan 0.000 0.414 191 F N 2.460 122.400 119.950 -0.017 0.000 2.378 191 F HA 0.302 4.827 4.527 -0.003 0.000 0.319 191 F C 2.020 177.814 175.800 -0.011 0.000 1.155 191 F CA -0.903 57.084 58.000 -0.022 0.000 1.157 191 F CB 0.430 39.409 39.000 -0.035 0.000 1.252 191 F HN 0.101 nan 8.300 nan 0.000 0.550 192 S N -1.018 114.807 115.700 0.208 0.000 2.474 192 S HA -0.014 4.454 4.470 -0.002 0.000 0.235 192 S C 0.258 174.916 174.600 0.097 0.000 0.997 192 S CA 0.594 58.865 58.200 0.119 0.000 0.949 192 S CB -0.345 62.921 63.200 0.110 0.000 0.766 192 S HN 0.706 nan 8.310 nan 0.000 0.517 193 Q N -0.346 119.521 119.800 0.111 0.000 2.626 193 Q HA 0.316 4.654 4.340 -0.002 0.000 0.300 193 Q C -1.365 174.686 176.000 0.085 0.000 0.988 193 Q CA -0.856 54.990 55.803 0.072 0.000 0.761 193 Q CB 1.269 30.029 28.738 0.037 0.000 1.494 193 Q HN 0.338 nan 8.270 nan 0.000 0.439 194 Q N 0.944 120.779 119.800 0.058 0.000 2.330 194 Q HA 0.001 4.340 4.340 -0.002 0.000 0.279 194 Q C -0.020 175.984 176.000 0.008 0.000 1.024 194 Q CA 0.276 56.112 55.803 0.054 0.000 0.900 194 Q CB 0.592 29.361 28.738 0.052 0.000 1.221 194 Q HN 0.612 nan 8.270 nan 0.000 0.396 195 I N 3.582 124.146 120.570 -0.010 0.000 3.339 195 I HA 0.245 4.414 4.170 -0.002 0.000 0.285 195 I C 0.102 176.124 176.117 -0.159 0.000 1.201 195 I CA 0.418 61.635 61.300 -0.138 0.000 1.434 195 I CB 0.023 37.860 38.000 -0.271 0.000 1.152 195 I HN 0.685 nan 8.210 nan 0.000 0.443 196 A N 0.312 123.053 122.820 -0.132 0.000 2.548 196 A HA 0.174 4.492 4.320 -0.002 0.000 0.247 196 A C 0.322 177.828 177.584 -0.129 0.000 1.067 196 A CA 0.168 52.042 52.037 -0.271 0.000 0.757 196 A CB -1.274 17.614 19.000 -0.186 0.000 0.996 196 A HN 0.477 nan 8.150 nan 0.000 0.504 197 F N -0.103 119.816 119.950 -0.052 0.000 3.100 197 F HA -0.236 4.290 4.527 -0.002 0.000 0.283 197 F C 0.551 176.325 175.800 -0.043 0.000 0.900 197 F CA 1.271 59.248 58.000 -0.039 0.000 1.010 197 F CB -1.566 37.423 39.000 -0.018 0.000 1.029 197 F HN 0.758 nan 8.300 nan 0.000 0.637 198 N N -0.813 117.902 118.700 0.026 0.000 2.525 198 N HA 0.722 5.461 4.740 -0.002 0.000 0.270 198 N C -1.492 173.975 175.510 -0.071 0.000 1.321 198 N CA -0.480 52.565 53.050 -0.007 0.000 0.797 198 N CB 1.799 40.277 38.487 -0.015 0.000 1.529 198 N HN 0.084 nan 8.380 nan 0.000 0.491 199 C N 1.389 120.646 119.300 -0.072 0.000 2.441 199 C HA 0.650 5.108 4.460 -0.002 0.000 0.318 199 C C -0.409 174.509 174.990 -0.121 0.000 1.222 199 C CA -0.762 58.188 59.018 -0.114 0.000 1.474 199 C CB -0.061 27.622 27.740 -0.096 0.000 2.125 199 C HN 0.536 nan 8.230 nan 0.000 0.479 200 I N 4.812 125.283 120.570 -0.165 0.000 2.420 200 I HA 0.276 4.444 4.170 -0.002 0.000 0.282 200 I C -1.923 174.105 176.117 -0.148 0.000 1.019 200 I CA -1.553 59.664 61.300 -0.139 0.000 1.130 200 I CB 1.863 39.766 38.000 -0.161 0.000 1.262 200 I HN 0.442 nan 8.210 nan 0.000 0.454 201 P HA -0.015 nan 4.420 nan 0.000 0.237 201 P C -0.457 176.776 177.300 -0.111 0.000 1.723 201 P CA 0.300 63.328 63.100 -0.120 0.000 0.882 201 P CB 0.107 31.758 31.700 -0.082 0.000 1.810 202 Q N 1.232 120.945 119.800 -0.144 0.000 2.280 202 Q HA 0.370 4.709 4.340 -0.002 0.000 0.259 202 Q C -1.880 174.003 176.000 -0.196 0.000 0.964 202 Q CA -0.543 55.134 55.803 -0.210 0.000 0.844 202 Q CB 1.706 30.353 28.738 -0.152 0.000 1.334 202 Q HN 0.159 nan 8.270 nan 0.000 0.423 203 I N 4.010 124.442 120.570 -0.229 0.000 2.439 203 I HA 0.342 4.511 4.170 -0.002 0.000 0.285 203 I C -0.140 175.873 176.117 -0.173 0.000 1.021 203 I CA -0.337 60.869 61.300 -0.157 0.000 1.091 203 I CB 1.562 39.473 38.000 -0.147 0.000 1.242 203 I HN 0.767 nan 8.210 nan 0.000 0.439 204 D N 3.681 124.013 120.400 -0.113 0.000 6.122 204 D HA -0.222 4.416 4.640 -0.002 0.000 0.318 204 D C -0.470 175.723 176.300 -0.179 0.000 2.527 204 D CA 0.404 54.342 54.000 -0.105 0.000 1.441 204 D CB 0.309 41.059 40.800 -0.083 0.000 1.140 204 D HN 0.660 nan 8.370 nan 0.000 1.272 205 Q N 0.011 119.743 119.800 -0.113 0.000 2.373 205 Q HA 0.306 4.645 4.340 -0.002 0.000 0.255 205 Q C -0.290 175.623 176.000 -0.145 0.000 0.980 205 Q CA -0.293 55.466 55.803 -0.074 0.000 0.882 205 Q CB 0.262 29.003 28.738 0.005 0.000 1.249 205 Q HN 0.298 nan 8.270 nan 0.000 0.438 206 F N 3.035 122.982 119.950 -0.005 0.000 2.495 206 F HA 0.103 4.629 4.527 -0.002 0.000 0.365 206 F C 0.644 176.446 175.800 0.003 0.000 1.090 206 F CA -0.172 57.824 58.000 -0.007 0.000 1.235 206 F CB 0.596 39.587 39.000 -0.013 0.000 1.119 206 F HN 0.440 nan 8.300 nan 0.000 0.562 207 M N 1.979 121.689 119.600 0.184 0.000 2.371 207 M HA 0.161 4.640 4.480 -0.002 0.000 0.301 207 M C 0.696 177.081 176.300 0.141 0.000 1.173 207 M CA -0.377 55.000 55.300 0.128 0.000 1.020 207 M CB 0.682 33.328 32.600 0.077 0.000 1.490 207 M HN 0.497 nan 8.290 nan 0.000 0.485 208 D N 0.768 121.232 120.400 0.107 0.000 2.312 208 D HA -0.116 4.522 4.640 -0.002 0.000 0.211 208 D C 1.207 177.563 176.300 0.092 0.000 0.964 208 D CA 0.758 54.809 54.000 0.086 0.000 0.877 208 D CB -0.074 40.767 40.800 0.068 0.000 0.924 208 D HN 0.585 nan 8.370 nan 0.000 0.515 209 N N -0.442 118.333 118.700 0.124 0.000 2.461 209 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 209 N C 1.432 177.056 175.510 0.190 0.000 1.134 209 N CA 0.872 54.016 53.050 0.157 0.000 0.878 209 N CB 0.280 38.870 38.487 0.173 0.000 0.972 209 N HN 0.158 nan 8.380 nan 0.000 0.456 210 G N -1.186 107.708 108.800 0.156 0.000 2.258 210 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.233 210 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.233 210 G C -0.216 174.759 174.900 0.125 0.000 1.006 210 G CA 0.124 45.286 45.100 0.103 0.000 0.620 210 G HN 0.369 nan 8.290 nan 0.000 0.511 211 Y N 2.466 122.792 120.300 0.044 0.000 2.357 211 Y HA 0.450 4.999 4.550 -0.002 0.000 0.340 211 Y C 1.695 177.548 175.900 -0.078 0.000 1.260 211 Y CA 0.629 58.708 58.100 -0.035 0.000 1.425 211 Y CB 0.538 38.923 38.460 -0.126 0.000 1.326 211 Y HN 0.326 nan 8.280 nan 0.000 0.580 212 T N -1.902 112.619 114.554 -0.054 0.000 2.847 212 T HA 0.267 4.616 4.350 -0.002 0.000 0.279 212 T C 0.966 175.573 174.700 -0.155 0.000 0.984 212 T CA -0.902 61.054 62.100 -0.239 0.000 0.988 212 T CB 1.121 69.741 68.868 -0.413 0.000 1.040 212 T HN 0.632 nan 8.240 nan 0.000 0.528 213 K N 0.073 120.381 120.400 -0.154 0.000 2.063 213 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 213 K C 2.260 178.781 176.600 -0.131 0.000 1.048 213 K CA 1.812 58.021 56.287 -0.129 0.000 0.928 213 K CB -0.255 32.202 32.500 -0.072 0.000 0.713 213 K HN 0.786 nan 8.250 nan 0.000 0.442 214 E N 1.414 121.544 120.200 -0.117 0.000 2.097 214 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 214 E C 1.594 178.124 176.600 -0.116 0.000 1.000 214 E CA 1.688 58.030 56.400 -0.096 0.000 0.804 214 E CB 0.076 29.712 29.700 -0.107 0.000 0.740 214 E HN 0.283 nan 8.360 nan 0.000 0.454 215 E N -0.840 119.283 120.200 -0.129 0.000 2.051 215 E HA -0.180 4.168 4.350 -0.002 0.000 0.192 215 E C 1.951 178.405 176.600 -0.243 0.000 0.991 215 E CA 1.400 57.735 56.400 -0.109 0.000 0.799 215 E CB -0.086 29.641 29.700 0.045 0.000 0.748 215 E HN 0.309 nan 8.360 nan 0.000 0.449 216 M N 0.687 120.065 119.600 -0.370 0.000 2.296 216 M HA -0.104 4.375 4.480 -0.002 0.000 0.265 216 M C 1.826 177.782 176.300 -0.573 0.000 1.064 216 M CA 1.374 56.223 55.300 -0.751 0.000 1.109 216 M CB -0.590 31.361 32.600 -1.082 0.000 1.396 216 M HN -0.002 nan 8.290 nan 0.000 0.430 217 K N 0.002 120.271 120.400 -0.218 0.000 2.026 217 K HA -0.083 4.235 4.320 -0.002 0.000 0.208 217 K C 2.014 178.623 176.600 0.014 0.000 1.048 217 K CA 1.339 57.652 56.287 0.042 0.000 0.929 217 K CB -0.198 32.359 32.500 0.094 0.000 0.713 217 K HN 0.307 nan 8.250 nan 0.000 0.439 218 M N 0.494 120.051 119.600 -0.072 0.000 2.267 218 M HA -0.167 4.312 4.480 -0.002 0.000 0.263 218 M C 2.097 178.350 176.300 -0.078 0.000 1.063 218 M CA 1.185 56.445 55.300 -0.068 0.000 1.090 218 M CB -0.224 32.328 32.600 -0.080 0.000 1.392 218 M HN -0.018 nan 8.290 nan 0.000 0.422 219 V N -0.935 118.878 119.914 -0.169 0.000 2.256 219 V HA -0.196 3.923 4.120 -0.002 0.000 0.240 219 V C 2.011 178.122 176.094 0.029 0.000 1.036 219 V CA 1.584 63.780 62.300 -0.173 0.000 1.008 219 V CB -0.702 30.856 31.823 -0.442 0.000 0.648 219 V HN 0.525 nan 8.190 nan 0.000 0.453 220 W N 0.829 122.134 121.300 0.009 0.000 2.363 220 W HA -0.051 4.608 4.660 -0.002 0.000 0.296 220 W C 2.489 179.066 176.519 0.096 0.000 1.212 220 W CA 1.078 58.464 57.345 0.068 0.000 1.260 220 W CB -0.923 28.592 29.460 0.092 0.000 1.131 220 W HN 0.422 nan 8.180 nan 0.000 0.530 221 E N -0.697 119.680 120.200 0.295 0.000 2.072 221 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 221 E C 2.034 178.627 176.600 -0.011 0.000 0.982 221 E CA 1.695 58.165 56.400 0.117 0.000 0.803 221 E CB -0.469 29.268 29.700 0.063 0.000 0.755 221 E HN 0.047 nan 8.360 nan 0.000 0.453 222 T N 1.578 116.112 114.554 -0.032 0.000 2.665 222 T HA -0.232 4.116 4.350 -0.002 0.000 0.268 222 T C 1.916 176.592 174.700 -0.040 0.000 1.035 222 T CA 1.487 63.510 62.100 -0.129 0.000 1.151 222 T CB -0.242 68.593 68.868 -0.056 0.000 0.862 222 T HN 0.176 nan 8.240 nan 0.000 0.438 223 Q N 0.322 120.174 119.800 0.086 0.000 2.084 223 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 223 Q C 2.389 178.449 176.000 0.099 0.000 0.978 223 Q CA 1.401 57.284 55.803 0.133 0.000 0.844 223 Q CB -0.125 28.720 28.738 0.177 0.000 0.898 223 Q HN 0.443 nan 8.270 nan 0.000 0.426 224 K N 0.685 121.129 120.400 0.073 0.000 2.025 224 K HA -0.122 4.196 4.320 -0.002 0.000 0.207 224 K C 1.864 178.452 176.600 -0.019 0.000 1.049 224 K CA 1.077 57.383 56.287 0.031 0.000 0.933 224 K CB -0.000 32.509 32.500 0.016 0.000 0.714 224 K HN 0.133 nan 8.250 nan 0.000 0.438 225 I N 0.127 120.646 120.570 -0.086 0.000 2.286 225 I HA -0.186 3.982 4.170 -0.002 0.000 0.245 225 I C 1.470 177.526 176.117 -0.103 0.000 1.104 225 I CA 0.761 61.969 61.300 -0.153 0.000 1.397 225 I CB -0.087 37.743 38.000 -0.284 0.000 1.072 225 I HN 0.093 nan 8.210 nan 0.000 0.417 226 F N 0.883 120.757 119.950 -0.126 0.000 2.780 226 F HA 0.028 4.554 4.527 -0.003 0.000 0.299 226 F C 1.235 176.980 175.800 -0.092 0.000 1.146 226 F CA 0.034 57.900 58.000 -0.223 0.000 1.428 226 F CB -1.222 37.520 39.000 -0.431 0.000 1.115 226 F HN 0.169 nan 8.300 nan 0.000 0.583 227 N N 1.329 120.107 118.700 0.130 0.000 2.735 227 N HA -0.249 4.490 4.740 -0.002 0.000 0.248 227 N C -1.063 174.527 175.510 0.133 0.000 1.083 227 N CA 0.837 53.951 53.050 0.106 0.000 0.703 227 N CB -1.254 37.285 38.487 0.087 0.000 1.005 227 N HN 0.267 nan 8.380 nan 0.000 0.550 228 D N -0.873 119.620 120.400 0.155 0.000 2.402 228 D HA 0.329 4.968 4.640 -0.002 0.000 0.252 228 D C -2.093 174.297 176.300 0.150 0.000 1.294 228 D CA -1.557 52.542 54.000 0.164 0.000 0.948 228 D CB 1.359 42.290 40.800 0.218 0.000 1.202 228 D HN 0.071 nan 8.370 nan 0.000 0.561 229 P HA -0.016 nan 4.420 nan 0.000 0.242 229 P C 0.756 178.120 177.300 0.107 0.000 1.197 229 P CA 0.352 63.520 63.100 0.113 0.000 0.765 229 P CB 0.237 31.992 31.700 0.091 0.000 0.936 230 S N -1.144 114.623 115.700 0.111 0.000 2.524 230 S HA 0.129 4.598 4.470 -0.002 0.000 0.215 230 S C 0.904 175.569 174.600 0.108 0.000 0.986 230 S CA -0.445 57.813 58.200 0.098 0.000 0.911 230 S CB -0.783 62.467 63.200 0.084 0.000 0.805 230 S HN 0.009 nan 8.310 nan 0.000 0.501 231 I N 3.405 124.059 120.570 0.140 0.000 2.505 231 I HA 0.187 4.355 4.170 -0.002 0.000 0.287 231 I C 0.140 176.325 176.117 0.112 0.000 1.104 231 I CA 0.003 61.392 61.300 0.148 0.000 1.387 231 I CB 0.242 38.368 38.000 0.210 0.000 1.404 231 I HN 0.163 nan 8.210 nan 0.000 0.528 232 M N 6.866 126.517 119.600 0.084 0.000 2.188 232 M HA 0.391 4.870 4.480 -0.002 0.000 0.357 232 M C -0.418 175.908 176.300 0.043 0.000 1.204 232 M CA -0.523 54.810 55.300 0.055 0.000 1.095 232 M CB 1.416 34.043 32.600 0.045 0.000 1.604 232 M HN 0.271 nan 8.290 nan 0.000 0.464 233 V N 3.596 123.515 119.914 0.009 0.000 2.531 233 V HA 0.433 4.552 4.120 -0.002 0.000 0.301 233 V C -0.151 175.914 176.094 -0.047 0.000 1.034 233 V CA -0.850 61.443 62.300 -0.012 0.000 0.865 233 V CB 2.023 33.831 31.823 -0.026 0.000 0.995 233 V HN 0.907 nan 8.190 nan 0.000 0.424 234 N N 5.411 124.108 118.700 -0.005 0.000 2.682 234 N HA 0.461 5.199 4.740 -0.002 0.000 0.252 234 N C -3.003 172.547 175.510 0.066 0.000 1.081 234 N CA -1.294 51.786 53.050 0.050 0.000 0.844 234 N CB 2.537 41.069 38.487 0.074 0.000 1.167 234 N HN 0.411 nan 8.380 nan 0.000 0.523 235 P HA 0.350 nan 4.420 nan 0.000 0.293 235 P C -1.160 176.173 177.300 0.055 0.000 1.291 235 P CA -0.367 62.757 63.100 0.040 0.000 0.867 235 P CB 1.916 33.608 31.700 -0.014 0.000 1.074 236 T N 1.674 116.202 114.554 -0.042 0.000 2.815 236 T HA 0.339 4.687 4.350 -0.002 0.000 0.289 236 T C -0.659 173.956 174.700 -0.141 0.000 1.000 236 T CA -0.121 61.922 62.100 -0.095 0.000 0.958 236 T CB 0.050 68.847 68.868 -0.119 0.000 0.944 236 T HN 0.336 nan 8.240 nan 0.000 0.442 237 C N 4.093 123.302 119.300 -0.152 0.000 2.273 237 C HA 0.726 5.185 4.460 -0.002 0.000 0.328 237 C C 0.271 175.125 174.990 -0.226 0.000 1.275 237 C CA -0.778 58.123 59.018 -0.194 0.000 1.704 237 C CB -0.347 27.287 27.740 -0.177 0.000 2.326 237 C HN 0.664 nan 8.230 nan 0.000 0.517 238 V N 4.104 123.851 119.914 -0.278 0.000 2.540 238 V HA 0.488 4.606 4.120 -0.002 0.000 0.302 238 V C -0.033 175.885 176.094 -0.293 0.000 1.035 238 V CA -0.676 61.451 62.300 -0.289 0.000 0.873 238 V CB 1.741 33.349 31.823 -0.357 0.000 0.992 238 V HN 0.782 nan 8.190 nan 0.000 0.428 239 R N 3.505 123.839 120.500 -0.277 0.000 2.340 239 R HA 0.608 4.947 4.340 -0.002 0.000 0.300 239 R C -0.608 175.520 176.300 -0.287 0.000 1.069 239 R CA -0.082 55.829 56.100 -0.315 0.000 0.984 239 R CB 1.058 31.102 30.300 -0.428 0.000 1.003 239 R HN 0.722 nan 8.270 nan 0.000 0.459 240 V N 2.000 121.768 119.914 -0.243 0.000 2.960 240 V HA 0.739 4.858 4.120 -0.002 0.000 0.315 240 V C -2.363 173.594 176.094 -0.229 0.000 1.087 240 V CA -2.568 59.626 62.300 -0.177 0.000 0.982 240 V CB 2.146 33.943 31.823 -0.043 0.000 1.039 240 V HN 0.772 nan 8.190 nan 0.000 0.437 241 P HA 0.388 nan 4.420 nan 0.000 0.220 241 P C -0.605 176.480 177.300 -0.357 0.000 1.806 241 P CA -0.058 62.846 63.100 -0.326 0.000 0.976 241 P CB 0.255 31.769 31.700 -0.310 0.000 1.952 242 V N 1.052 120.763 119.914 -0.338 0.000 2.864 242 V HA 0.360 4.479 4.120 -0.002 0.000 0.314 242 V C 0.970 176.811 176.094 -0.423 0.000 1.073 242 V CA -0.410 61.719 62.300 -0.285 0.000 0.956 242 V CB 1.925 33.699 31.823 -0.081 0.000 1.023 242 V HN 0.104 nan 8.190 nan 0.000 0.435 243 F N 1.287 121.088 119.950 -0.249 0.000 2.123 243 F HA 0.202 4.727 4.527 -0.003 0.000 0.289 243 F C 0.241 175.582 175.800 -0.765 0.000 1.099 243 F CA 0.963 58.598 58.000 -0.609 0.000 1.234 243 F CB 0.144 38.626 39.000 -0.862 0.000 1.034 243 F HN 0.377 nan 8.300 nan 0.000 0.479 244 Y N -0.545 119.881 120.300 0.210 0.000 2.499 244 Y HA 0.601 5.150 4.550 -0.002 0.000 0.347 244 Y C 0.397 176.327 175.900 0.050 0.000 0.987 244 Y CA -1.700 56.459 58.100 0.098 0.000 1.044 244 Y CB 1.315 39.819 38.460 0.073 0.000 1.245 244 Y HN 0.243 nan 8.280 nan 0.000 0.461 245 G N 1.251 110.123 108.800 0.120 0.000 2.721 245 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.686 245 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.686 245 G C -1.560 173.394 174.900 0.091 0.000 1.236 245 G CA -1.014 44.103 45.100 0.028 0.000 0.786 245 G HN 0.920 nan 8.290 nan 0.000 0.616 246 H N 0.059 119.108 119.070 -0.034 0.000 2.495 246 H HA 0.693 5.247 4.556 -0.003 0.000 0.348 246 H C 0.566 175.799 175.328 -0.159 0.000 1.113 246 H CA -0.265 55.741 56.048 -0.070 0.000 1.195 246 H CB 1.843 31.562 29.762 -0.070 0.000 1.521 246 H HN 0.993 nan 8.280 nan 0.000 0.509 247 A N 2.783 125.552 122.820 -0.086 0.000 2.356 247 A HA 0.542 4.860 4.320 -0.002 0.000 0.323 247 A C -0.772 176.550 177.584 -0.436 0.000 1.119 247 A CA -0.737 51.012 52.037 -0.481 0.000 0.790 247 A CB 1.277 19.822 19.000 -0.758 0.000 1.273 247 A HN 0.821 nan 8.150 nan 0.000 0.452 248 E N 0.221 120.006 120.200 -0.692 0.000 2.292 248 E HA 0.534 4.883 4.350 -0.002 0.000 0.272 248 E C -0.911 175.499 176.600 -0.316 0.000 0.881 248 E CA -0.820 55.385 56.400 -0.324 0.000 0.754 248 E CB 2.246 31.832 29.700 -0.190 0.000 1.201 248 E HN 0.796 nan 8.360 nan 0.000 0.425 249 A N 2.606 125.460 122.820 0.057 0.000 2.279 249 A HA 0.473 4.792 4.320 -0.002 0.000 0.306 249 A C -0.403 177.191 177.584 0.016 0.000 1.300 249 A CA -0.460 51.701 52.037 0.207 0.000 0.925 249 A CB 0.183 19.382 19.000 0.331 0.000 1.152 249 A HN 0.328 nan 8.150 nan 0.000 0.544 250 V N 4.401 124.373 119.914 0.096 0.000 2.409 250 V HA 0.320 4.439 4.120 -0.002 0.000 0.291 250 V C -0.406 175.842 176.094 0.257 0.000 1.020 250 V CA -0.408 61.939 62.300 0.078 0.000 0.848 250 V CB 0.922 32.788 31.823 0.072 0.000 0.990 250 V HN 0.928 nan 8.190 nan 0.000 0.430 251 H N 3.320 122.416 119.070 0.043 0.000 2.718 251 H HA 0.565 5.120 4.556 -0.002 0.000 0.295 251 H C -0.382 174.941 175.328 -0.008 0.000 1.051 251 H CA -0.847 55.213 56.048 0.020 0.000 1.260 251 H CB 1.867 31.638 29.762 0.014 0.000 1.403 251 H HN 0.616 nan 8.280 nan 0.000 0.488 252 V N 0.881 120.854 119.914 0.099 0.000 2.547 252 V HA 0.425 4.543 4.120 -0.002 0.000 0.299 252 V C -0.017 176.048 176.094 -0.049 0.000 1.040 252 V CA -0.967 61.354 62.300 0.035 0.000 0.913 252 V CB 2.124 33.985 31.823 0.064 0.000 0.992 252 V HN 0.690 nan 8.190 nan 0.000 0.449 253 E N 2.820 122.958 120.200 -0.103 0.000 2.133 253 E HA 0.484 4.832 4.350 -0.002 0.000 0.274 253 E C 0.014 176.576 176.600 -0.063 0.000 0.930 253 E CA -0.497 55.782 56.400 -0.202 0.000 0.770 253 E CB 1.711 31.188 29.700 -0.371 0.000 1.104 253 E HN 0.976 nan 8.360 nan 0.000 0.403 254 T N 0.052 114.593 114.554 -0.022 0.000 2.874 254 T HA 0.294 4.643 4.350 -0.002 0.000 0.281 254 T C 0.961 175.677 174.700 0.027 0.000 0.994 254 T CA -0.771 61.333 62.100 0.006 0.000 1.015 254 T CB 1.635 70.512 68.868 0.015 0.000 1.028 254 T HN 0.382 nan 8.240 nan 0.000 0.523 255 R N 0.176 120.675 120.500 -0.001 0.000 2.210 255 R HA 0.344 4.682 4.340 -0.002 0.000 0.203 255 R C 0.751 177.069 176.300 0.030 0.000 1.010 255 R CA 0.453 56.559 56.100 0.011 0.000 1.008 255 R CB 0.135 30.411 30.300 -0.039 0.000 0.923 255 R HN 0.792 nan 8.270 nan 0.000 0.469 256 A N 1.543 124.375 122.820 0.019 0.000 2.401 256 A HA 0.557 4.875 4.320 -0.002 0.000 0.310 256 A C -2.625 174.990 177.584 0.050 0.000 1.075 256 A CA -1.948 50.108 52.037 0.033 0.000 0.746 256 A CB 1.322 20.324 19.000 0.004 0.000 1.277 256 A HN -0.166 nan 8.150 nan 0.000 0.425 257 P HA 0.350 nan 4.420 nan 0.000 0.266 257 P C -0.711 176.617 177.300 0.047 0.000 1.195 257 P CA 0.422 63.566 63.100 0.074 0.000 0.768 257 P CB 0.472 32.218 31.700 0.076 0.000 0.838 258 I N 1.273 121.871 120.570 0.047 0.000 2.752 258 I HA 0.314 4.482 4.170 -0.002 0.000 0.295 258 I C -1.038 175.103 176.117 0.040 0.000 1.219 258 I CA -0.883 60.439 61.300 0.037 0.000 1.030 258 I CB 2.430 40.449 38.000 0.031 0.000 1.259 258 I HN 0.215 nan 8.210 nan 0.000 0.423 259 D N 4.054 124.476 120.400 0.036 0.000 2.253 259 D HA 0.524 5.162 4.640 -0.002 0.000 0.249 259 D C 0.986 177.309 176.300 0.039 0.000 1.049 259 D CA 0.224 54.246 54.000 0.036 0.000 0.929 259 D CB 2.113 42.932 40.800 0.032 0.000 1.176 259 D HN 0.591 nan 8.370 nan 0.000 0.437 260 A N 2.536 125.380 122.820 0.040 0.000 1.978 260 A HA -0.186 4.132 4.320 -0.002 0.000 0.220 260 A C 1.840 179.453 177.584 0.048 0.000 1.170 260 A CA 1.213 53.278 52.037 0.046 0.000 0.636 260 A CB -0.517 18.510 19.000 0.045 0.000 0.810 260 A HN 0.676 nan 8.150 nan 0.000 0.448 261 E N -0.095 120.130 120.200 0.041 0.000 2.077 261 E HA -0.225 4.123 4.350 -0.002 0.000 0.193 261 E C 2.141 178.764 176.600 0.039 0.000 0.989 261 E CA 1.643 58.066 56.400 0.039 0.000 0.800 261 E CB -0.316 29.403 29.700 0.032 0.000 0.746 261 E HN 0.790 nan 8.360 nan 0.000 0.452 262 Q N 0.280 120.102 119.800 0.037 0.000 2.123 262 Q HA -0.063 4.275 4.340 -0.002 0.000 0.199 262 Q C 2.297 178.323 176.000 0.043 0.000 0.966 262 Q CA 0.932 56.756 55.803 0.036 0.000 0.845 262 Q CB -0.287 28.470 28.738 0.031 0.000 0.907 262 Q HN 0.195 nan 8.270 nan 0.000 0.439 263 V N -0.134 119.809 119.914 0.049 0.000 2.358 263 V HA -0.259 3.860 4.120 -0.002 0.000 0.246 263 V C 1.783 177.918 176.094 0.067 0.000 1.047 263 V CA 1.643 63.978 62.300 0.059 0.000 1.035 263 V CB -0.215 31.646 31.823 0.064 0.000 0.658 263 V HN 0.423 nan 8.190 nan 0.000 0.452 264 M N -0.211 119.429 119.600 0.068 0.000 2.108 264 M HA -0.175 4.304 4.480 -0.002 0.000 0.261 264 M C 1.939 178.277 176.300 0.063 0.000 1.066 264 M CA 2.476 57.820 55.300 0.074 0.000 1.107 264 M CB -0.667 31.977 32.600 0.072 0.000 1.356 264 M HN 0.399 nan 8.290 nan 0.000 0.406 265 D N 0.184 120.615 120.400 0.051 0.000 2.097 265 D HA -0.137 4.501 4.640 -0.002 0.000 0.195 265 D C 1.968 178.294 176.300 0.045 0.000 0.989 265 D CA 1.343 55.368 54.000 0.042 0.000 0.827 265 D CB -0.208 40.613 40.800 0.034 0.000 0.966 265 D HN 0.357 nan 8.370 nan 0.000 0.456 266 M N -0.042 119.587 119.600 0.049 0.000 2.065 266 M HA -0.134 4.344 4.480 -0.002 0.000 0.259 266 M C 2.351 178.688 176.300 0.061 0.000 1.069 266 M CA 1.165 56.496 55.300 0.052 0.000 1.110 266 M CB -0.338 32.295 32.600 0.055 0.000 1.328 266 M HN 0.027 nan 8.290 nan 0.000 0.405 267 L N -0.437 120.830 121.223 0.073 0.000 2.017 267 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 267 L C 2.381 179.299 176.870 0.081 0.000 1.073 267 L CA 1.473 56.365 54.840 0.086 0.000 0.745 267 L CB -0.815 41.306 42.059 0.103 0.000 0.894 267 L HN 0.393 nan 8.230 nan 0.000 0.432 268 E N -0.009 120.234 120.200 0.071 0.000 2.160 268 E HA -0.268 4.081 4.350 -0.002 0.000 0.195 268 E C 2.079 178.703 176.600 0.040 0.000 0.991 268 E CA 1.191 57.623 56.400 0.054 0.000 0.810 268 E CB 0.106 29.832 29.700 0.042 0.000 0.742 268 E HN 0.524 nan 8.360 nan 0.000 0.466 269 Q N -0.461 119.363 119.800 0.041 0.000 2.451 269 Q HA 0.027 4.365 4.340 -0.002 0.000 0.206 269 Q C -0.114 175.909 176.000 0.038 0.000 0.947 269 Q CA 0.365 56.188 55.803 0.033 0.000 0.937 269 Q CB 0.713 29.470 28.738 0.031 0.000 1.025 269 Q HN 0.042 nan 8.270 nan 0.000 0.511 270 T N 1.722 116.306 114.554 0.051 0.000 2.780 270 T HA 0.103 4.452 4.350 -0.002 0.000 0.294 270 T C -0.308 174.423 174.700 0.053 0.000 0.949 270 T CA -0.382 61.752 62.100 0.057 0.000 1.074 270 T CB 0.884 69.796 68.868 0.073 0.000 0.910 270 T HN 0.024 nan 8.240 nan 0.000 0.501 271 D N 1.841 122.267 120.400 0.043 0.000 2.350 271 D HA 0.375 5.014 4.640 -0.002 0.000 0.249 271 D C 1.267 177.598 176.300 0.051 0.000 1.119 271 D CA 0.760 54.779 54.000 0.032 0.000 0.886 271 D CB 1.387 42.199 40.800 0.020 0.000 1.195 271 D HN 0.892 nan 8.370 nan 0.000 0.437 272 G N 2.116 110.948 108.800 0.053 0.000 2.175 272 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.244 272 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.244 272 G C 0.262 175.267 174.900 0.175 0.000 0.982 272 G CA -0.329 44.835 45.100 0.107 0.000 0.641 272 G HN 0.509 nan 8.290 nan 0.000 0.527 273 I N 0.827 121.492 120.570 0.158 0.000 2.436 273 I HA 0.414 4.582 4.170 -0.002 0.000 0.289 273 I C -0.178 176.079 176.117 0.234 0.000 1.010 273 I CA -0.658 60.764 61.300 0.203 0.000 1.098 273 I CB 2.067 40.153 38.000 0.144 0.000 1.266 273 I HN 0.108 nan 8.210 nan 0.000 0.434 274 E N 6.515 126.935 120.200 0.368 0.000 2.073 274 E HA 0.317 4.666 4.350 -0.002 0.000 0.269 274 E C -1.317 175.490 176.600 0.345 0.000 0.917 274 E CA -0.891 55.703 56.400 0.323 0.000 0.757 274 E CB 1.468 31.473 29.700 0.508 0.000 1.111 274 E HN 0.397 nan 8.360 nan 0.000 0.410 275 L N 5.293 126.642 121.223 0.210 0.000 2.290 275 L HA 0.355 4.693 4.340 -0.002 0.000 0.284 275 L C -1.353 175.638 176.870 0.201 0.000 1.078 275 L CA 0.020 55.008 54.840 0.247 0.000 0.815 275 L CB 0.256 42.405 42.059 0.150 0.000 1.162 275 L HN 0.400 nan 8.230 nan 0.000 0.435 276 F N 4.975 124.992 119.950 0.112 0.000 2.385 276 F HA 0.552 5.078 4.527 -0.003 0.000 0.360 276 F C 0.557 176.417 175.800 0.100 0.000 1.122 276 F CA -0.450 57.612 58.000 0.103 0.000 1.090 276 F CB 0.908 39.987 39.000 0.132 0.000 1.150 276 F HN 0.419 nan 8.300 nan 0.000 0.472 277 R N 0.940 121.546 120.500 0.177 0.000 2.596 277 R HA 0.698 5.037 4.340 -0.002 0.000 0.267 277 R C 0.804 177.180 176.300 0.127 0.000 1.026 277 R CA -0.048 56.130 56.100 0.131 0.000 1.087 277 R CB 1.221 31.563 30.300 0.069 0.000 1.132 277 R HN 0.840 nan 8.270 nan 0.000 0.531 278 G N 0.677 109.541 108.800 0.107 0.000 2.550 278 G HA2 -0.386 3.573 3.960 -0.002 0.000 0.277 278 G HA3 -0.386 3.573 3.960 -0.002 0.000 0.277 278 G C 0.473 175.444 174.900 0.118 0.000 1.190 278 G CA 0.215 45.368 45.100 0.090 0.000 0.971 278 G HN 0.700 nan 8.290 nan 0.000 0.559 279 A N -0.022 122.855 122.820 0.095 0.000 2.259 279 A HA 0.446 4.764 4.320 -0.002 0.000 0.208 279 A C 0.809 178.440 177.584 0.078 0.000 1.201 279 A CA 1.568 53.673 52.037 0.115 0.000 0.824 279 A CB -0.199 18.842 19.000 0.068 0.000 0.838 279 A HN 0.685 nan 8.150 nan 0.000 0.485 280 D N 0.036 120.486 120.400 0.083 0.000 2.177 280 D HA 0.549 5.188 4.640 -0.002 0.000 0.247 280 D C -0.719 175.699 176.300 0.196 0.000 1.063 280 D CA -0.082 53.934 54.000 0.027 0.000 0.867 280 D CB 0.586 41.459 40.800 0.121 0.000 1.168 280 D HN 0.219 nan 8.370 nan 0.000 0.445 281 F N 1.095 121.137 119.950 0.153 0.000 2.619 281 F HA 0.626 5.151 4.527 -0.003 0.000 0.308 281 F C -2.874 172.712 175.800 -0.356 0.000 1.097 281 F CA -2.409 55.557 58.000 -0.057 0.000 0.953 281 F CB 0.872 39.800 39.000 -0.120 0.000 1.287 281 F HN 0.006 nan 8.300 nan 0.000 0.446 282 P HA 0.332 nan 4.420 nan 0.000 0.279 282 P C -0.725 176.645 177.300 0.117 0.000 1.239 282 P CA -0.071 62.698 63.100 -0.553 0.000 0.789 282 P CB 1.783 32.991 31.700 -0.819 0.000 0.933 283 T N -1.170 113.443 114.554 0.099 0.000 2.926 283 T HA 0.309 4.658 4.350 -0.002 0.000 0.289 283 T C 1.205 175.978 174.700 0.121 0.000 1.054 283 T CA -0.527 61.700 62.100 0.213 0.000 1.015 283 T CB 1.423 70.415 68.868 0.207 0.000 1.167 283 T HN 0.266 nan 8.240 nan 0.000 0.526 284 Q N -0.043 119.839 119.800 0.137 0.000 1.993 284 Q HA -0.054 4.284 4.340 -0.002 0.000 0.202 284 Q C 2.365 178.434 176.000 0.116 0.000 0.984 284 Q CA 1.724 57.590 55.803 0.106 0.000 0.837 284 Q CB -0.588 28.219 28.738 0.116 0.000 0.902 284 Q HN 0.585 nan 8.270 nan 0.000 0.423 285 V N 0.781 120.771 119.914 0.127 0.000 2.407 285 V HA -0.229 3.889 4.120 -0.002 0.000 0.248 285 V C 2.309 178.467 176.094 0.108 0.000 1.055 285 V CA 1.712 64.091 62.300 0.132 0.000 1.049 285 V CB -0.483 31.416 31.823 0.128 0.000 0.662 285 V HN 0.311 nan 8.190 nan 0.000 0.455 286 R N -0.358 120.199 120.500 0.094 0.000 2.156 286 R HA -0.022 4.316 4.340 -0.002 0.000 0.207 286 R C 1.198 177.550 176.300 0.086 0.000 1.040 286 R CA 1.688 57.837 56.100 0.081 0.000 1.013 286 R CB 0.174 30.515 30.300 0.068 0.000 0.931 286 R HN 0.605 nan 8.270 nan 0.000 0.465 287 D N -1.357 119.090 120.400 0.079 0.000 2.457 287 D HA 0.178 4.817 4.640 -0.002 0.000 0.254 287 D C 1.202 177.534 176.300 0.053 0.000 1.097 287 D CA 0.462 54.517 54.000 0.092 0.000 0.870 287 D CB 0.532 41.381 40.800 0.080 0.000 1.253 287 D HN 0.148 nan 8.370 nan 0.000 0.500 288 A N 1.191 124.028 122.820 0.028 0.000 1.903 288 A HA 0.318 4.637 4.320 -0.002 0.000 0.213 288 A C 1.767 179.356 177.584 0.009 0.000 1.185 288 A CA 0.748 52.781 52.037 -0.007 0.000 0.628 288 A CB -0.904 18.093 19.000 -0.004 0.000 0.830 288 A HN 0.192 nan 8.150 nan 0.000 0.446 289 G N -1.087 107.741 108.800 0.046 0.000 2.202 289 G HA2 0.429 4.388 3.960 -0.002 0.000 0.251 289 G HA3 0.429 4.388 3.960 -0.002 0.000 0.251 289 G C 1.158 176.060 174.900 0.004 0.000 1.219 289 G CA 0.255 45.374 45.100 0.033 0.000 0.943 289 G HN 1.652 nan 8.290 nan 0.000 0.465 290 G N 1.617 110.402 108.800 -0.026 0.000 2.176 290 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.253 290 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.253 290 G C 0.513 175.421 174.900 0.014 0.000 0.979 290 G CA 0.521 45.608 45.100 -0.020 0.000 0.641 290 G HN 0.761 nan 8.290 nan 0.000 0.530 291 K N 0.470 120.878 120.400 0.014 0.000 2.110 291 K HA 0.514 4.833 4.320 -0.002 0.000 0.263 291 K C 0.014 176.641 176.600 0.044 0.000 0.975 291 K CA -0.729 55.588 56.287 0.049 0.000 0.895 291 K CB 1.331 33.810 32.500 -0.034 0.000 1.060 291 K HN -0.013 nan 8.250 nan 0.000 0.448 292 D N 0.503 120.988 120.400 0.142 0.000 2.369 292 D HA -0.008 4.631 4.640 -0.002 0.000 0.211 292 D C 0.436 176.831 176.300 0.158 0.000 1.077 292 D CA 0.427 54.496 54.000 0.114 0.000 0.842 292 D CB 0.391 41.253 40.800 0.104 0.000 0.947 292 D HN 0.516 nan 8.370 nan 0.000 0.509 293 H N -1.876 117.213 119.070 0.031 0.000 2.771 293 H HA 0.565 5.119 4.556 -0.003 0.000 0.344 293 H C -0.561 174.793 175.328 0.043 0.000 1.260 293 H CA -0.843 55.229 56.048 0.039 0.000 1.276 293 H CB 0.695 30.488 29.762 0.051 0.000 1.881 293 H HN -0.358 nan 8.280 nan 0.000 0.615 294 V N 1.644 121.578 119.914 0.033 0.000 2.427 294 V HA 0.226 4.345 4.120 -0.002 0.000 0.286 294 V C -0.210 175.892 176.094 0.012 0.000 1.034 294 V CA -0.686 61.600 62.300 -0.024 0.000 0.893 294 V CB 1.110 32.951 31.823 0.031 0.000 0.982 294 V HN 0.412 nan 8.190 nan 0.000 0.452 295 L N 5.855 127.052 121.223 -0.042 0.000 2.322 295 L HA 0.748 5.087 4.340 -0.002 0.000 0.281 295 L C -0.294 176.600 176.870 0.041 0.000 1.014 295 L CA -0.263 54.608 54.840 0.052 0.000 0.815 295 L CB 1.837 43.868 42.059 -0.047 0.000 1.247 295 L HN 0.542 nan 8.230 nan 0.000 0.421 296 V N 1.528 121.545 119.914 0.172 0.000 2.789 296 V HA 1.052 5.170 4.120 -0.002 0.000 0.311 296 V C -0.365 175.888 176.094 0.265 0.000 1.073 296 V CA 0.200 62.599 62.300 0.166 0.000 0.921 296 V CB 1.627 33.534 31.823 0.140 0.000 1.009 296 V HN 0.756 nan 8.190 nan 0.000 0.426 297 G N 3.590 112.551 108.800 0.268 0.000 2.921 297 G HA2 0.588 4.546 3.960 -0.002 0.000 0.291 297 G HA3 0.588 4.546 3.960 -0.002 0.000 0.291 297 G C -0.372 174.679 174.900 0.253 0.000 1.370 297 G CA -0.710 44.570 45.100 0.301 0.000 0.847 297 G HN 1.080 nan 8.290 nan 0.000 0.532 298 R N -1.856 118.758 120.500 0.190 0.000 3.741 298 R HA -0.151 4.187 4.340 -0.002 0.000 0.292 298 R C 0.249 176.614 176.300 0.108 0.000 1.176 298 R CA 0.628 56.787 56.100 0.100 0.000 0.794 298 R CB -2.850 27.454 30.300 0.006 0.000 1.213 298 R HN 0.434 nan 8.270 nan 0.000 0.494 299 V N 2.616 122.606 119.914 0.128 0.000 2.479 299 V HA 0.178 4.296 4.120 -0.002 0.000 0.281 299 V C 1.214 177.352 176.094 0.074 0.000 1.031 299 V CA 0.462 62.825 62.300 0.106 0.000 1.038 299 V CB 0.596 32.487 31.823 0.113 0.000 0.981 299 V HN 0.332 nan 8.190 nan 0.000 0.478 300 R N 2.824 123.356 120.500 0.054 0.000 2.629 300 R HA 0.412 4.751 4.340 -0.002 0.000 0.266 300 R C -1.279 175.033 176.300 0.019 0.000 1.051 300 R CA -0.986 55.133 56.100 0.032 0.000 0.895 300 R CB 1.029 31.339 30.300 0.016 0.000 1.246 300 R HN 0.438 nan 8.270 nan 0.000 0.459 301 N N 1.525 120.236 118.700 0.018 0.000 2.454 301 N HA -0.028 4.710 4.740 -0.002 0.000 0.254 301 N C -0.843 174.664 175.510 -0.006 0.000 1.228 301 N CA 0.348 53.408 53.050 0.015 0.000 0.900 301 N CB 0.481 38.982 38.487 0.022 0.000 1.089 301 N HN 0.549 nan 8.380 nan 0.000 0.449 302 D N 1.779 122.174 120.400 -0.008 0.000 2.336 302 D HA 0.051 4.690 4.640 -0.002 0.000 0.249 302 D C 1.440 177.742 176.300 0.004 0.000 1.213 302 D CA -0.443 53.538 54.000 -0.031 0.000 0.870 302 D CB 0.281 41.060 40.800 -0.035 0.000 1.076 302 D HN 0.539 nan 8.370 nan 0.000 0.483 303 I N 1.348 121.913 120.570 -0.009 0.000 3.001 303 I HA -0.095 4.074 4.170 -0.002 0.000 0.268 303 I C 1.343 177.471 176.117 0.019 0.000 1.267 303 I CA 0.619 61.923 61.300 0.007 0.000 1.472 303 I CB -0.269 37.730 38.000 -0.002 0.000 1.089 303 I HN 0.224 nan 8.210 nan 0.000 0.468 304 S N -0.982 114.734 115.700 0.026 0.000 2.575 304 S HA 0.085 4.553 4.470 -0.002 0.000 0.215 304 S C 0.526 175.183 174.600 0.095 0.000 0.966 304 S CA -0.307 57.921 58.200 0.047 0.000 0.911 304 S CB -0.414 62.809 63.200 0.038 0.000 0.780 304 S HN 0.671 nan 8.310 nan 0.000 0.514 305 H N 0.261 119.307 119.070 -0.039 0.000 3.012 305 H HA 0.229 4.784 4.556 -0.002 0.000 0.367 305 H C 0.625 175.900 175.328 -0.089 0.000 1.211 305 H CA -0.122 55.866 56.048 -0.100 0.000 1.139 305 H CB 1.349 31.019 29.762 -0.153 0.000 1.838 305 H HN 0.339 nan 8.280 nan 0.000 0.550 306 H N 1.534 120.448 119.070 -0.260 0.000 2.395 306 H HA -0.009 4.545 4.556 -0.002 0.000 0.299 306 H C 0.148 175.512 175.328 0.060 0.000 1.070 306 H CA 0.878 56.872 56.048 -0.090 0.000 1.356 306 H CB 0.278 29.953 29.762 -0.146 0.000 1.401 306 H HN 0.244 nan 8.280 nan 0.000 0.524 307 S N 0.410 116.146 115.700 0.060 0.000 2.128 307 S HA 0.540 5.009 4.470 -0.002 0.000 0.157 307 S C 0.155 174.835 174.600 0.133 0.000 1.650 307 S CA -0.346 57.944 58.200 0.150 0.000 1.269 307 S CB 0.870 64.172 63.200 0.169 0.000 1.227 307 S HN 0.638 nan 8.310 nan 0.000 0.405 308 G N 1.607 110.466 108.800 0.098 0.000 2.482 308 G HA2 0.713 4.671 3.960 -0.002 0.000 0.317 308 G HA3 0.713 4.671 3.960 -0.002 0.000 0.317 308 G C -0.969 173.935 174.900 0.007 0.000 1.241 308 G CA -0.721 44.372 45.100 -0.013 0.000 0.967 308 G HN 0.485 nan 8.290 nan 0.000 0.482 309 I N 1.584 122.156 120.570 0.005 0.000 2.498 309 I HA 0.346 4.514 4.170 -0.002 0.000 0.290 309 I C -1.088 175.050 176.117 0.036 0.000 1.032 309 I CA -1.100 60.216 61.300 0.026 0.000 1.073 309 I CB 2.052 40.080 38.000 0.047 0.000 1.251 309 I HN 0.322 nan 8.210 nan 0.000 0.426 310 N N 6.816 125.530 118.700 0.024 0.000 2.417 310 N HA 0.824 5.562 4.740 -0.002 0.000 0.300 310 N C -0.636 174.948 175.510 0.123 0.000 1.102 310 N CA -0.432 52.659 53.050 0.068 0.000 0.886 310 N CB 2.292 40.739 38.487 -0.067 0.000 1.203 310 N HN 0.556 nan 8.380 nan 0.000 0.496 311 L N -2.785 118.555 121.223 0.194 0.000 2.600 311 L HA 0.711 5.050 4.340 -0.002 0.000 0.257 311 L C -1.545 175.491 176.870 0.277 0.000 1.048 311 L CA -1.058 53.901 54.840 0.197 0.000 0.869 311 L CB 2.765 44.916 42.059 0.153 0.000 1.482 311 L HN 0.472 nan 8.230 nan 0.000 0.408 312 W N 2.078 123.389 121.300 0.018 0.000 2.619 312 W HA 0.744 5.402 4.660 -0.002 0.000 0.327 312 W C -2.257 174.252 176.519 -0.017 0.000 1.027 312 W CA -0.643 56.685 57.345 -0.029 0.000 1.233 312 W CB 2.065 31.471 29.460 -0.091 0.000 1.370 312 W HN 0.343 nan 8.180 nan 0.000 0.453 313 V N 6.813 126.469 119.914 -0.429 0.000 2.487 313 V HA 0.515 4.634 4.120 -0.002 0.000 0.298 313 V C -0.360 175.441 176.094 -0.489 0.000 1.028 313 V CA -0.716 61.393 62.300 -0.318 0.000 0.860 313 V CB 1.501 33.230 31.823 -0.156 0.000 0.991 313 V HN 0.321 nan 8.190 nan 0.000 0.427 314 V N 2.913 122.631 119.914 -0.327 0.000 2.789 314 V HA 1.018 5.137 4.120 -0.002 0.000 0.311 314 V C -0.064 175.936 176.094 -0.157 0.000 1.073 314 V CA -0.398 61.739 62.300 -0.272 0.000 0.921 314 V CB 1.810 33.489 31.823 -0.241 0.000 1.009 314 V HN 1.152 nan 8.190 nan 0.000 0.426 315 A N 1.759 124.508 122.820 -0.119 0.000 2.608 315 A HA 0.657 4.976 4.320 -0.002 0.000 0.292 315 A C -1.616 175.915 177.584 -0.089 0.000 1.066 315 A CA -0.541 51.433 52.037 -0.105 0.000 0.676 315 A CB 1.639 20.586 19.000 -0.089 0.000 1.277 315 A HN 0.729 nan 8.150 nan 0.000 0.413 316 D N 1.248 121.599 120.400 -0.082 0.000 2.325 316 D HA 0.073 4.711 4.640 -0.002 0.000 0.251 316 D C 0.839 177.073 176.300 -0.109 0.000 1.196 316 D CA -0.069 53.890 54.000 -0.068 0.000 0.866 316 D CB 0.667 41.441 40.800 -0.044 0.000 1.101 316 D HN 0.525 nan 8.370 nan 0.000 0.476 317 N N 3.265 121.847 118.700 -0.197 0.000 2.396 317 N HA -0.123 4.616 4.740 -0.002 0.000 0.180 317 N C 1.411 176.838 175.510 -0.138 0.000 1.028 317 N CA 0.483 53.365 53.050 -0.279 0.000 0.893 317 N CB -0.049 37.998 38.487 -0.733 0.000 0.967 317 N HN 0.230 nan 8.380 nan 0.000 0.440 318 V N 0.388 120.254 119.914 -0.081 0.000 2.788 318 V HA 0.046 4.165 4.120 -0.002 0.000 0.251 318 V C 2.283 178.352 176.094 -0.043 0.000 1.068 318 V CA 0.862 63.136 62.300 -0.042 0.000 1.090 318 V CB -0.303 31.511 31.823 -0.015 0.000 0.710 318 V HN 0.216 nan 8.190 nan 0.000 0.467 319 R N 0.316 120.789 120.500 -0.046 0.000 1.799 319 R HA 0.130 4.469 4.340 -0.002 0.000 0.150 319 R C 2.233 178.517 176.300 -0.026 0.000 1.953 319 R CA 0.264 56.345 56.100 -0.032 0.000 1.598 319 R CB -0.520 29.765 30.300 -0.025 0.000 1.119 319 R HN 0.058 nan 8.270 nan 0.000 0.479 320 K N 0.988 121.375 120.400 -0.022 0.000 2.211 320 K HA -0.070 4.249 4.320 -0.002 0.000 0.204 320 K C 1.626 178.210 176.600 -0.026 0.000 1.047 320 K CA 1.727 58.005 56.287 -0.014 0.000 0.935 320 K CB -0.738 31.759 32.500 -0.005 0.000 0.728 320 K HN 0.435 nan 8.250 nan 0.000 0.452 321 G N -1.762 107.010 108.800 -0.046 0.000 2.744 321 G HA2 0.225 4.183 3.960 -0.002 0.000 0.211 321 G HA3 0.225 4.183 3.960 -0.002 0.000 0.211 321 G C 0.790 175.669 174.900 -0.034 0.000 1.143 321 G CA 0.671 45.742 45.100 -0.047 0.000 0.788 321 G HN 0.473 nan 8.290 nan 0.000 0.534 322 A N -0.324 122.478 122.820 -0.031 0.000 1.663 322 A HA 0.711 5.029 4.320 -0.002 0.000 0.152 322 A C 2.180 179.751 177.584 -0.022 0.000 1.634 322 A CA 1.192 53.216 52.037 -0.022 0.000 1.780 322 A CB -0.992 17.996 19.000 -0.020 0.000 1.649 322 A HN 0.653 nan 8.150 nan 0.000 1.147 323 A N -0.191 122.612 122.820 -0.028 0.000 1.883 323 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 323 A C 2.176 179.742 177.584 -0.030 0.000 1.186 323 A CA 2.948 54.964 52.037 -0.034 0.000 0.624 323 A CB -1.466 17.510 19.000 -0.040 0.000 0.822 323 A HN 0.570 nan 8.150 nan 0.000 0.444 324 T N -0.093 114.450 114.554 -0.018 0.000 2.708 324 T HA -0.156 4.192 4.350 -0.002 0.000 0.266 324 T C 1.911 176.610 174.700 -0.003 0.000 1.037 324 T CA 1.627 63.725 62.100 -0.003 0.000 1.146 324 T CB -0.494 68.381 68.868 0.011 0.000 0.865 324 T HN 0.644 nan 8.240 nan 0.000 0.435 325 N N 1.147 119.843 118.700 -0.008 0.000 2.104 325 N HA -0.093 4.646 4.740 -0.002 0.000 0.190 325 N C 1.886 177.385 175.510 -0.018 0.000 1.024 325 N CA 1.383 54.428 53.050 -0.009 0.000 0.853 325 N CB -0.342 38.136 38.487 -0.016 0.000 1.008 325 N HN 0.388 nan 8.380 nan 0.000 0.424 326 A N -0.329 122.474 122.820 -0.028 0.000 1.902 326 A HA -0.065 4.253 4.320 -0.002 0.000 0.217 326 A C 2.330 179.874 177.584 -0.066 0.000 1.181 326 A CA 1.458 53.470 52.037 -0.042 0.000 0.623 326 A CB -0.755 18.222 19.000 -0.039 0.000 0.818 326 A HN 0.181 nan 8.150 nan 0.000 0.443 327 V N -0.031 119.842 119.914 -0.068 0.000 2.427 327 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 327 V C 2.559 178.656 176.094 0.006 0.000 1.051 327 V CA 2.081 64.329 62.300 -0.088 0.000 1.048 327 V CB -0.917 30.864 31.823 -0.070 0.000 0.666 327 V HN 0.632 nan 8.190 nan 0.000 0.456 328 Q N -0.426 119.387 119.800 0.022 0.000 2.170 328 Q HA -0.144 4.194 4.340 -0.002 0.000 0.203 328 Q C 2.242 178.264 176.000 0.036 0.000 0.976 328 Q CA 1.626 57.456 55.803 0.044 0.000 0.858 328 Q CB -0.221 28.537 28.738 0.034 0.000 0.907 328 Q HN 0.588 nan 8.270 nan 0.000 0.433 329 I N 0.495 121.067 120.570 0.004 0.000 2.252 329 I HA -0.256 3.912 4.170 -0.002 0.000 0.245 329 I C 2.402 178.513 176.117 -0.010 0.000 1.102 329 I CA 0.929 62.224 61.300 -0.009 0.000 1.385 329 I CB -0.368 37.609 38.000 -0.039 0.000 1.064 329 I HN 0.151 nan 8.210 nan 0.000 0.414 330 A N 0.353 123.160 122.820 -0.022 0.000 1.933 330 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 330 A C 2.183 179.857 177.584 0.151 0.000 1.175 330 A CA 1.670 53.697 52.037 -0.016 0.000 0.628 330 A CB -0.551 18.344 19.000 -0.174 0.000 0.814 330 A HN 0.432 nan 8.150 nan 0.000 0.444 331 E N -0.136 120.206 120.200 0.237 0.000 2.038 331 E HA -0.164 4.184 4.350 -0.002 0.000 0.195 331 E C 1.927 178.551 176.600 0.040 0.000 1.000 331 E CA 1.381 57.876 56.400 0.159 0.000 0.803 331 E CB -0.292 29.489 29.700 0.137 0.000 0.750 331 E HN 0.629 nan 8.360 nan 0.000 0.448 332 L N 0.528 121.788 121.223 0.061 0.000 2.141 332 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 332 L C 2.541 179.502 176.870 0.152 0.000 1.094 332 L CA 0.274 55.166 54.840 0.087 0.000 0.763 332 L CB -0.328 41.793 42.059 0.103 0.000 0.908 332 L HN 0.202 nan 8.230 nan 0.000 0.437 333 L N 0.290 121.571 121.223 0.096 0.000 2.017 333 L HA -0.156 4.182 4.340 -0.002 0.000 0.208 333 L C 2.550 179.514 176.870 0.156 0.000 1.073 333 L CA 1.984 56.886 54.840 0.105 0.000 0.745 333 L CB -0.384 41.604 42.059 -0.119 0.000 0.894 333 L HN 0.166 nan 8.230 nan 0.000 0.432 334 V N -2.242 117.599 119.914 -0.123 0.000 2.453 334 V HA -0.171 3.947 4.120 -0.002 0.000 0.247 334 V C 2.647 178.728 176.094 -0.021 0.000 1.048 334 V CA 1.790 63.888 62.300 -0.336 0.000 1.049 334 V CB -1.026 30.178 31.823 -1.033 0.000 0.672 334 V HN 0.561 nan 8.190 nan 0.000 0.457 335 R N 0.387 120.877 120.500 -0.016 0.000 2.070 335 R HA -0.159 4.179 4.340 -0.002 0.000 0.233 335 R C 1.764 178.069 176.300 0.008 0.000 1.137 335 R CA 2.314 58.419 56.100 0.009 0.000 0.945 335 R CB -0.280 30.015 30.300 -0.008 0.000 0.845 335 R HN 0.568 nan 8.270 nan 0.000 0.430 336 D N -1.723 118.661 120.400 -0.026 0.000 2.360 336 D HA 0.021 4.659 4.640 -0.002 0.000 0.210 336 D C 0.205 176.172 176.300 -0.554 0.000 1.047 336 D CA 0.646 54.464 54.000 -0.303 0.000 0.854 336 D CB 0.501 41.029 40.800 -0.453 0.000 0.936 336 D HN 0.338 nan 8.370 nan 0.000 0.514 337 Y N -1.858 118.526 120.300 0.141 0.000 2.476 337 Y HA 0.292 4.840 4.550 -0.004 0.000 0.261 337 Y C 0.354 176.300 175.900 0.077 0.000 1.077 337 Y CA -0.440 57.746 58.100 0.144 0.000 1.240 337 Y CB 0.616 39.177 38.460 0.169 0.000 1.317 337 Y HN -0.215 nan 8.280 nan 0.000 0.540 338 F N 0.000 120.042 119.950 0.154 0.000 2.286 338 F HA 0.000 4.527 4.527 0.001 0.000 0.279 338 F CA 0.000 58.111 58.000 0.185 0.000 1.383 338 F CB 0.000 39.117 39.000 0.195 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574