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 3egb_1_A DATA FIRST_RESID 15 DATA SEQUENCE EPVKYGELVV LGYXXXXXXX XXXXRKSRFA LYKRPKANGV KPSTVHVIST DATA SEQUENCE PQXXXXISCK GQHSISYTLS RNQTVVVEYT HDKDTDMFQV GRSTESPIDF DATA SEQUENCE VVTDTIXXXX XXXXXXXTQS TISRFACRIV CDRNEPYTAR IFAAGFDSSK DATA SEQUENCE NIFLGEKAAK WKNPDGHMDG LTTNGVLVMH PRGXXXXXSQ PGVWREISVC DATA SEQUENCE GDVYTLRETR SAQQRGKLVE SETNVLQDGS LIDLCGATLL WRTADGLFHT DATA SEQUENCE PTQKHIEALR QEINAA 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.591 176.600 -0.015 0.000 1.382 15 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 15 E CB 0.000 29.707 29.700 0.011 0.000 0.812 16 P HA 0.833 nan 4.420 nan 0.000 0.292 16 P C -0.768 176.506 177.300 -0.042 0.000 1.283 16 P CA -0.867 62.221 63.100 -0.021 0.000 0.835 16 P CB 1.881 33.576 31.700 -0.009 0.000 1.017 17 V N 2.435 122.292 119.914 -0.095 0.000 2.623 17 V HA 0.320 4.431 4.120 -0.015 0.000 0.304 17 V C -0.203 175.642 176.094 -0.415 0.000 1.054 17 V CA -0.721 61.398 62.300 -0.301 0.000 0.882 17 V CB 2.179 33.654 31.823 -0.581 0.000 1.002 17 V HN 0.609 nan 8.190 nan 0.000 0.424 18 K N 3.971 124.078 120.400 -0.489 0.000 2.240 18 K HA 0.409 4.720 4.320 -0.015 0.000 0.271 18 K C 0.064 176.336 176.600 -0.547 0.000 1.018 18 K CA -0.397 55.377 56.287 -0.854 0.000 0.874 18 K CB 1.108 33.066 32.500 -0.904 0.000 1.098 18 K HN 0.684 nan 8.250 nan 0.000 0.458 19 Y N 2.203 122.289 120.300 -0.356 0.000 2.184 19 Y HA -0.034 4.507 4.550 -0.015 0.000 0.290 19 Y C 1.517 177.378 175.900 -0.065 0.000 1.129 19 Y CA 0.786 58.821 58.100 -0.110 0.000 1.144 19 Y CB 0.415 38.864 38.460 -0.018 0.000 0.995 19 Y HN 0.848 nan 8.280 nan 0.000 0.513 20 G N -1.175 107.572 108.800 -0.088 0.000 2.336 20 G HA2 0.426 4.377 3.960 -0.015 0.000 0.286 20 G HA3 0.426 4.377 3.960 -0.015 0.000 0.286 20 G C -1.991 172.591 174.900 -0.530 0.000 1.269 20 G CA -0.248 44.601 45.100 -0.419 0.000 0.873 20 G HN 0.151 nan 8.290 nan 0.000 0.494 21 E N -1.073 118.635 120.200 -0.819 0.000 2.383 21 E HA 0.773 5.114 4.350 -0.015 0.000 0.275 21 E C -1.344 175.090 176.600 -0.277 0.000 0.918 21 E CA -0.750 55.389 56.400 -0.436 0.000 0.764 21 E CB 1.841 31.341 29.700 -0.333 0.000 1.252 21 E HN 0.863 nan 8.360 nan 0.000 0.449 22 L N 0.793 121.998 121.223 -0.030 0.000 2.331 22 L HA 0.859 5.190 4.340 -0.015 0.000 0.275 22 L C -0.760 176.119 176.870 0.014 0.000 1.022 22 L CA -1.315 53.586 54.840 0.100 0.000 0.812 22 L CB 2.048 44.219 42.059 0.187 0.000 1.257 22 L HN 0.487 nan 8.230 nan 0.000 0.435 23 V N 2.697 122.675 119.914 0.107 0.000 2.668 23 V HA 0.282 4.393 4.120 -0.015 0.000 0.304 23 V C -0.415 175.788 176.094 0.182 0.000 1.071 23 V CA -0.671 61.697 62.300 0.113 0.000 0.894 23 V CB 2.519 34.374 31.823 0.054 0.000 1.008 23 V HN 0.385 nan 8.190 nan 0.000 0.425 24 V N 6.011 126.056 119.914 0.218 0.000 2.408 24 V HA 0.323 4.434 4.120 -0.015 0.000 0.267 24 V C 0.046 176.217 176.094 0.127 0.000 1.047 24 V CA -0.508 61.908 62.300 0.194 0.000 0.937 24 V CB 0.972 32.912 31.823 0.196 0.000 0.999 24 V HN 0.581 nan 8.190 nan 0.000 0.472 25 L N 5.425 126.716 121.223 0.113 0.000 2.410 25 L HA 0.433 4.764 4.340 -0.015 0.000 0.273 25 L C 1.238 178.150 176.870 0.069 0.000 1.144 25 L CA 1.148 56.041 54.840 0.088 0.000 0.863 25 L CB 0.529 42.643 42.059 0.093 0.000 1.140 25 L HN 0.801 nan 8.230 nan 0.000 0.463 26 G N 1.902 110.737 108.800 0.058 0.000 2.447 26 G HA2 0.372 4.323 3.960 -0.015 0.000 0.269 26 G HA3 0.372 4.323 3.960 -0.015 0.000 0.269 26 G C 0.088 175.011 174.900 0.038 0.000 1.455 26 G CA 0.504 45.630 45.100 0.044 0.000 1.061 26 G HN 1.135 nan 8.290 nan 0.000 0.545 40 K N -0.088 120.433 120.400 0.202 0.000 2.393 40 K HA 0.843 5.154 4.320 -0.015 0.000 0.241 40 K C 1.352 178.159 176.600 0.345 0.000 1.055 40 K CA 0.284 56.746 56.287 0.291 0.000 0.951 40 K CB 1.128 33.843 32.500 0.359 0.000 1.285 40 K HN 1.433 nan 8.250 nan 0.000 0.500 41 S N -0.768 115.099 115.700 0.278 0.000 2.362 41 S HA -0.038 4.422 4.470 -0.015 0.000 0.221 41 S C 0.842 175.626 174.600 0.307 0.000 1.032 41 S CA 1.518 59.863 58.200 0.242 0.000 0.973 41 S CB -0.063 63.220 63.200 0.139 0.000 0.849 41 S HN 0.673 nan 8.310 nan 0.000 0.465 42 R N -0.314 120.311 120.500 0.208 0.000 2.512 42 R HA 0.358 4.689 4.340 -0.015 0.000 0.291 42 R C -2.205 174.032 176.300 -0.104 0.000 1.097 42 R CA -0.638 55.478 56.100 0.027 0.000 0.940 42 R CB 0.598 30.910 30.300 0.019 0.000 1.198 42 R HN 0.318 nan 8.270 nan 0.000 0.429 43 F N 3.753 123.332 119.950 -0.620 0.000 2.411 43 F HA 0.686 5.205 4.527 -0.013 0.000 0.352 43 F C -0.668 174.942 175.800 -0.317 0.000 1.123 43 F CA -0.364 57.272 58.000 -0.607 0.000 1.044 43 F CB 1.664 39.856 39.000 -1.346 0.000 1.135 43 F HN 0.722 nan 8.300 nan 0.000 0.461 44 A N 5.870 128.278 122.820 -0.686 0.000 2.293 44 A HA 0.764 5.075 4.320 -0.015 0.000 0.302 44 A C -1.604 175.487 177.584 -0.821 0.000 1.119 44 A CA -0.570 51.131 52.037 -0.560 0.000 0.823 44 A CB 0.806 19.657 19.000 -0.249 0.000 1.097 44 A HN 0.732 nan 8.150 nan 0.000 0.491 45 L N 1.342 122.209 121.223 -0.593 0.000 2.349 45 L HA 0.516 4.847 4.340 -0.015 0.000 0.278 45 L C -1.335 175.243 176.870 -0.487 0.000 0.996 45 L CA 0.149 54.658 54.840 -0.551 0.000 0.825 45 L CB 1.332 43.063 42.059 -0.546 0.000 1.243 45 L HN 0.634 nan 8.230 nan 0.000 0.412 46 Y N 1.326 121.507 120.300 -0.197 0.000 2.425 46 Y HA 0.347 4.888 4.550 -0.016 0.000 0.344 46 Y C 0.267 176.091 175.900 -0.127 0.000 0.969 46 Y CA -1.160 56.789 58.100 -0.252 0.000 1.052 46 Y CB 1.870 40.224 38.460 -0.175 0.000 1.215 46 Y HN 0.420 nan 8.280 nan 0.000 0.451 47 K N 5.260 125.394 120.400 -0.442 0.000 2.320 47 K HA -0.047 4.264 4.320 -0.015 0.000 0.269 47 K C -0.022 176.632 176.600 0.089 0.000 1.182 47 K CA -0.050 56.137 56.287 -0.167 0.000 1.190 47 K CB 0.174 32.446 32.500 -0.380 0.000 0.850 47 K HN 0.742 nan 8.250 nan 0.000 0.467 48 R N 4.615 125.244 120.500 0.214 0.000 2.784 48 R HA 0.053 4.384 4.340 -0.015 0.000 0.266 48 R C -1.609 174.744 176.300 0.088 0.000 1.044 48 R CA -1.289 54.893 56.100 0.137 0.000 1.151 48 R CB -0.291 30.075 30.300 0.110 0.000 1.037 48 R HN 0.382 nan 8.270 nan 0.000 0.478 49 P HA -0.167 nan 4.420 nan 0.000 0.208 49 P C 0.126 177.460 177.300 0.058 0.000 1.195 49 P CA 1.578 64.707 63.100 0.048 0.000 0.927 49 P CB -0.185 31.535 31.700 0.033 0.000 0.778 50 K N 0.727 121.159 120.400 0.055 0.000 2.276 50 K HA 0.587 4.898 4.320 -0.015 0.000 0.285 50 K C 0.425 177.076 176.600 0.085 0.000 1.062 50 K CA -0.187 56.139 56.287 0.065 0.000 0.918 50 K CB -0.541 31.987 32.500 0.047 0.000 1.055 50 K HN 0.440 nan 8.250 nan 0.000 0.477 51 A N 2.090 124.981 122.820 0.117 0.000 2.591 51 A HA 0.008 4.319 4.320 -0.015 0.000 0.244 51 A C 1.140 178.751 177.584 0.045 0.000 1.031 51 A CA 0.612 52.706 52.037 0.094 0.000 0.767 51 A CB -0.052 19.020 19.000 0.120 0.000 0.942 51 A HN 0.936 nan 8.150 nan 0.000 0.514 52 N N 2.217 120.881 118.700 -0.059 0.000 2.409 52 N HA 0.042 4.773 4.740 -0.015 0.000 0.174 52 N C 1.082 176.453 175.510 -0.231 0.000 1.037 52 N CA 0.976 53.950 53.050 -0.127 0.000 0.898 52 N CB -0.264 38.117 38.487 -0.177 0.000 1.010 52 N HN 0.826 nan 8.380 nan 0.000 0.445 53 G N 0.443 109.095 108.800 -0.247 0.000 2.630 53 G HA2 0.342 4.293 3.960 -0.015 0.000 0.236 53 G HA3 0.342 4.293 3.960 -0.015 0.000 0.236 53 G C -0.053 174.613 174.900 -0.389 0.000 1.248 53 G CA 0.381 45.327 45.100 -0.257 0.000 0.844 53 G HN 0.250 nan 8.290 nan 0.000 0.588 54 V N -1.384 118.373 119.914 -0.262 0.000 3.130 54 V HA 1.021 5.132 4.120 -0.015 0.000 0.310 54 V C -0.742 175.345 176.094 -0.013 0.000 1.158 54 V CA -1.111 61.059 62.300 -0.217 0.000 1.029 54 V CB 2.144 33.769 31.823 -0.331 0.000 1.057 54 V HN 1.217 nan 8.190 nan 0.000 0.436 55 K N 1.240 121.666 120.400 0.043 0.000 2.557 55 K HA 0.663 4.974 4.320 -0.015 0.000 0.261 55 K C -3.364 173.085 176.600 -0.251 0.000 0.932 55 K CA -1.530 54.739 56.287 -0.030 0.000 0.829 55 K CB 2.396 34.857 32.500 -0.066 0.000 1.358 55 K HN 0.532 nan 8.250 nan 0.000 0.430 56 P HA 0.046 nan 4.420 nan 0.000 0.277 56 P C -0.516 176.568 177.300 -0.360 0.000 1.240 56 P CA -0.139 62.394 63.100 -0.945 0.000 0.798 56 P CB 1.736 32.825 31.700 -1.018 0.000 0.979 57 S N 0.673 116.222 115.700 -0.251 0.000 3.881 57 S HA 0.241 4.702 4.470 -0.015 0.000 0.189 57 S C 0.041 174.572 174.600 -0.115 0.000 1.135 57 S CA -0.192 57.934 58.200 -0.124 0.000 1.435 57 S CB -0.673 62.483 63.200 -0.074 0.000 1.506 57 S HN 0.352 nan 8.310 nan 0.000 0.814 58 T N 2.342 116.834 114.554 -0.103 0.000 2.933 58 T HA 0.447 4.788 4.350 -0.015 0.000 0.306 58 T C -0.391 174.113 174.700 -0.327 0.000 1.045 58 T CA 0.044 62.023 62.100 -0.201 0.000 1.143 58 T CB 0.284 69.053 68.868 -0.164 0.000 1.003 58 T HN 0.476 nan 8.240 nan 0.000 0.540 59 V N 4.439 124.106 119.914 -0.412 0.000 2.459 59 V HA 0.403 4.514 4.120 -0.015 0.000 0.295 59 V C -0.547 175.243 176.094 -0.506 0.000 1.029 59 V CA -0.901 61.198 62.300 -0.335 0.000 0.874 59 V CB 1.395 33.106 31.823 -0.186 0.000 0.985 59 V HN 0.914 nan 8.190 nan 0.000 0.438 60 H N 2.251 121.341 119.070 0.032 0.000 2.529 60 H HA 0.697 5.243 4.556 -0.016 0.000 0.348 60 H C -0.435 174.915 175.328 0.036 0.000 1.079 60 H CA -0.801 55.264 56.048 0.029 0.000 1.198 60 H CB 1.982 31.765 29.762 0.035 0.000 1.521 60 H HN 0.615 nan 8.280 nan 0.000 0.514 61 V N 1.918 121.906 119.914 0.123 0.000 2.495 61 V HA 0.746 4.856 4.120 -0.015 0.000 0.298 61 V C -0.813 175.325 176.094 0.074 0.000 1.031 61 V CA -0.690 61.659 62.300 0.081 0.000 0.871 61 V CB 1.149 32.995 31.823 0.038 0.000 0.988 61 V HN 0.677 nan 8.190 nan 0.000 0.432 62 I N 4.629 125.237 120.570 0.065 0.000 2.743 62 I HA 0.711 4.872 4.170 -0.015 0.000 0.292 62 I C 0.051 176.189 176.117 0.034 0.000 1.343 62 I CA 0.214 61.542 61.300 0.045 0.000 1.038 62 I CB 2.519 40.544 38.000 0.041 0.000 1.311 62 I HN 1.069 nan 8.210 nan 0.000 0.426 63 S N 4.041 119.755 115.700 0.024 0.000 2.693 63 S HA 0.915 5.376 4.470 -0.015 0.000 0.276 63 S C -0.195 174.412 174.600 0.010 0.000 1.192 63 S CA -0.330 57.881 58.200 0.017 0.000 0.994 63 S CB 1.723 64.932 63.200 0.015 0.000 1.012 63 S HN 0.966 nan 8.310 nan 0.000 0.550 64 T N -0.039 114.519 114.554 0.006 0.000 3.225 64 T HA 0.435 4.776 4.350 -0.015 0.000 0.356 64 T C -2.721 171.977 174.700 -0.003 0.000 1.460 64 T CA -0.998 61.102 62.100 -0.000 0.000 1.126 64 T CB 1.187 70.052 68.868 -0.006 0.000 1.321 64 T HN 0.322 nan 8.240 nan 0.000 0.478 65 P HA 0.160 nan 4.420 nan 0.000 0.220 65 P C 0.557 177.851 177.300 -0.009 0.000 1.148 65 P CA 1.398 64.495 63.100 -0.005 0.000 0.803 65 P CB 0.105 31.802 31.700 -0.006 0.000 0.782 72 S N 2.357 117.943 115.700 -0.190 0.000 2.638 72 S HA 1.029 5.490 4.470 -0.015 0.000 0.302 72 S C 0.060 174.692 174.600 0.054 0.000 1.096 72 S CA 0.036 58.194 58.200 -0.069 0.000 0.953 72 S CB 1.547 64.728 63.200 -0.032 0.000 1.107 72 S HN 2.969 nan 8.310 nan 0.000 0.503 73 C N -1.051 118.311 119.300 0.103 0.000 3.102 73 C HA 0.968 5.419 4.460 -0.015 0.000 0.360 73 C C -0.746 174.293 174.990 0.081 0.000 3.304 73 C CA -0.062 59.053 59.018 0.161 0.000 1.195 73 C CB 0.417 28.353 27.740 0.327 0.000 3.682 73 C HN 1.377 nan 8.230 nan 0.000 0.409 74 K N -0.112 120.334 120.400 0.077 0.000 2.378 74 K HA 0.744 5.055 4.320 -0.015 0.000 0.252 74 K C 0.770 177.383 176.600 0.022 0.000 0.931 74 K CA 0.081 56.389 56.287 0.035 0.000 0.794 74 K CB 0.945 33.476 32.500 0.051 0.000 1.181 74 K HN 2.320 nan 8.250 nan 0.000 0.425 75 G N 0.475 109.279 108.800 0.007 0.000 2.687 75 G HA2 -0.066 3.885 3.960 -0.015 0.000 0.209 75 G HA3 -0.066 3.885 3.960 -0.015 0.000 0.209 75 G C 0.504 175.397 174.900 -0.012 0.000 1.146 75 G CA 0.665 45.762 45.100 -0.005 0.000 0.787 75 G HN 0.671 nan 8.290 nan 0.000 0.532 76 Q N -1.496 118.303 119.800 -0.001 0.000 2.990 76 Q HA 0.290 4.621 4.340 -0.015 0.000 0.255 76 Q C -0.763 175.215 176.000 -0.037 0.000 1.040 76 Q CA -1.049 54.762 55.803 0.013 0.000 0.897 76 Q CB 0.962 29.734 28.738 0.057 0.000 1.429 76 Q HN 0.380 nan 8.270 nan 0.000 0.497 77 H N 0.281 119.252 119.070 -0.166 0.000 3.026 77 H HA 0.143 4.691 4.556 -0.013 0.000 0.289 77 H C -0.480 174.829 175.328 -0.031 0.000 1.022 77 H CA 0.436 56.288 56.048 -0.326 0.000 1.477 77 H CB 0.325 29.755 29.762 -0.554 0.000 1.510 77 H HN 0.370 nan 8.280 nan 0.000 0.535 78 S N 3.696 119.471 115.700 0.124 0.000 2.588 78 S HA 0.656 5.117 4.470 -0.015 0.000 0.275 78 S C -0.863 173.836 174.600 0.165 0.000 1.130 78 S CA -1.023 57.311 58.200 0.223 0.000 0.855 78 S CB 1.674 64.953 63.200 0.131 0.000 1.116 78 S HN 0.438 nan 8.310 nan 0.000 0.472 79 I N 1.919 122.576 120.570 0.145 0.000 2.465 79 I HA 0.429 4.590 4.170 -0.015 0.000 0.291 79 I C -0.635 175.404 176.117 -0.130 0.000 1.014 79 I CA -0.660 60.561 61.300 -0.131 0.000 1.093 79 I CB 2.415 40.306 38.000 -0.182 0.000 1.267 79 I HN 0.660 nan 8.210 nan 0.000 0.431 80 S N 5.463 121.033 115.700 -0.215 0.000 2.530 80 S HA 0.530 4.990 4.470 -0.015 0.000 0.322 80 S C -1.027 173.459 174.600 -0.190 0.000 1.085 80 S CA -0.516 57.661 58.200 -0.039 0.000 1.096 80 S CB 0.610 63.949 63.200 0.231 0.000 0.988 80 S HN 0.304 nan 8.310 nan 0.000 0.466 81 Y N 1.342 121.684 120.300 0.071 0.000 2.369 81 Y HA 0.397 4.938 4.550 -0.016 0.000 0.337 81 Y C 0.924 176.845 175.900 0.036 0.000 0.961 81 Y CA -0.740 57.380 58.100 0.034 0.000 1.186 81 Y CB 1.217 39.673 38.460 -0.006 0.000 1.139 81 Y HN 0.484 nan 8.280 nan 0.000 0.494 82 T N 5.305 119.945 114.554 0.143 0.000 2.832 82 T HA 0.361 4.702 4.350 -0.015 0.000 0.313 82 T C 0.624 175.373 174.700 0.082 0.000 1.035 82 T CA -0.468 61.684 62.100 0.088 0.000 0.950 82 T CB -0.149 68.741 68.868 0.036 0.000 0.984 82 T HN 0.628 nan 8.240 nan 0.000 0.486 83 L N 4.232 125.502 121.223 0.079 0.000 2.062 83 L HA 0.242 4.572 4.340 -0.015 0.000 0.202 83 L C 2.007 178.906 176.870 0.048 0.000 1.079 83 L CA 0.442 55.322 54.840 0.067 0.000 0.755 83 L CB -1.009 41.086 42.059 0.060 0.000 0.913 83 L HN 0.646 nan 8.230 nan 0.000 0.445 84 S N -0.822 114.901 115.700 0.037 0.000 2.521 84 S HA 0.525 4.986 4.470 -0.015 0.000 0.278 84 S C 1.411 176.023 174.600 0.019 0.000 1.140 84 S CA -0.073 58.143 58.200 0.027 0.000 1.028 84 S CB 0.668 63.881 63.200 0.023 0.000 1.203 84 S HN 0.136 nan 8.310 nan 0.000 0.491 85 R N -0.128 120.379 120.500 0.013 0.000 2.200 85 R HA 0.265 4.596 4.340 -0.015 0.000 0.208 85 R C 1.964 178.266 176.300 0.004 0.000 1.033 85 R CA 1.520 57.623 56.100 0.005 0.000 1.000 85 R CB -2.360 27.942 30.300 0.002 0.000 0.906 85 R HN 0.862 nan 8.270 nan 0.000 0.462 86 N N -0.014 118.691 118.700 0.009 0.000 2.129 86 N HA 0.298 5.029 4.740 -0.015 0.000 0.224 86 N C 1.497 177.017 175.510 0.017 0.000 1.039 86 N CA 0.682 53.738 53.050 0.010 0.000 1.101 86 N CB -1.130 37.363 38.487 0.011 0.000 1.401 86 N HN 0.912 nan 8.380 nan 0.000 0.582 87 Q N -0.474 119.340 119.800 0.023 0.000 2.368 87 Q HA 0.417 4.748 4.340 -0.015 0.000 0.331 87 Q C -0.174 175.852 176.000 0.044 0.000 1.086 87 Q CA 0.857 56.679 55.803 0.031 0.000 1.031 87 Q CB -1.152 27.604 28.738 0.030 0.000 1.125 87 Q HN 0.777 nan 8.270 nan 0.000 0.389 88 T N 1.728 116.314 114.554 0.055 0.000 2.971 88 T HA 0.543 4.884 4.350 -0.015 0.000 0.304 88 T C -0.495 174.269 174.700 0.105 0.000 1.038 88 T CA -0.266 61.882 62.100 0.079 0.000 1.007 88 T CB 1.489 70.395 68.868 0.063 0.000 1.055 88 T HN 0.799 nan 8.240 nan 0.000 0.451 89 V N 2.650 122.652 119.914 0.147 0.000 2.439 89 V HA 0.641 4.751 4.120 -0.015 0.000 0.282 89 V C -0.109 176.131 176.094 0.243 0.000 1.039 89 V CA -0.781 61.621 62.300 0.170 0.000 0.913 89 V CB 1.401 33.308 31.823 0.141 0.000 0.983 89 V HN 0.651 nan 8.190 nan 0.000 0.460 90 V N 5.227 125.278 119.914 0.228 0.000 2.349 90 V HA 0.300 4.410 4.120 -0.015 0.000 0.284 90 V C -0.178 176.080 176.094 0.274 0.000 1.014 90 V CA -0.452 62.003 62.300 0.258 0.000 0.826 90 V CB 1.841 33.806 31.823 0.238 0.000 1.009 90 V HN 0.709 nan 8.190 nan 0.000 0.431 91 V N 5.013 125.095 119.914 0.280 0.000 2.368 91 V HA 0.327 4.438 4.120 -0.015 0.000 0.266 91 V C 0.462 176.734 176.094 0.296 0.000 1.045 91 V CA -0.458 61.985 62.300 0.238 0.000 0.899 91 V CB 1.301 33.312 31.823 0.314 0.000 1.006 91 V HN 0.914 nan 8.190 nan 0.000 0.470 92 E N 5.526 125.856 120.200 0.215 0.000 2.115 92 E HA 0.203 4.544 4.350 -0.015 0.000 0.282 92 E C -1.519 175.185 176.600 0.175 0.000 0.987 92 E CA -0.555 55.995 56.400 0.249 0.000 0.797 92 E CB 0.805 30.659 29.700 0.257 0.000 1.086 92 E HN 0.581 nan 8.360 nan 0.000 0.397 93 Y N 2.509 122.859 120.300 0.084 0.000 2.309 93 Y HA 0.159 4.700 4.550 -0.015 0.000 0.327 93 Y C 1.145 177.027 175.900 -0.030 0.000 1.172 93 Y CA 0.181 58.300 58.100 0.032 0.000 1.280 93 Y CB 1.513 40.004 38.460 0.052 0.000 1.234 93 Y HN 0.553 nan 8.280 nan 0.000 0.512 94 T N -1.278 113.295 114.554 0.032 0.000 2.927 94 T HA 0.311 4.652 4.350 -0.015 0.000 0.286 94 T C -0.819 173.859 174.700 -0.036 0.000 1.040 94 T CA -0.949 61.153 62.100 0.002 0.000 1.010 94 T CB 0.845 69.717 68.868 0.007 0.000 1.177 94 T HN 0.660 nan 8.240 nan 0.000 0.546 95 H N 0.498 119.511 119.070 -0.094 0.000 2.964 95 H HA 0.330 4.877 4.556 -0.015 0.000 0.328 95 H C -0.684 174.604 175.328 -0.068 0.000 1.030 95 H CA 0.540 56.525 56.048 -0.105 0.000 1.445 95 H CB 0.335 30.047 29.762 -0.084 0.000 1.449 95 H HN 0.593 nan 8.280 nan 0.000 0.581 96 D N 3.296 123.430 120.400 -0.443 0.000 2.303 96 D HA 0.181 4.812 4.640 -0.015 0.000 0.236 96 D C 0.715 176.866 176.300 -0.249 0.000 1.068 96 D CA -0.127 53.736 54.000 -0.230 0.000 0.830 96 D CB 1.169 41.865 40.800 -0.174 0.000 1.109 96 D HN 0.760 nan 8.370 nan 0.000 0.496 97 K N 2.605 123.020 120.400 0.025 0.000 2.217 97 K HA -0.036 4.274 4.320 -0.015 0.000 0.202 97 K C 0.802 177.447 176.600 0.074 0.000 1.051 97 K CA 1.318 57.683 56.287 0.130 0.000 0.952 97 K CB -0.253 32.334 32.500 0.145 0.000 0.736 97 K HN 0.604 nan 8.250 nan 0.000 0.453 98 D N 0.525 120.950 120.400 0.041 0.000 2.402 98 D HA 0.046 4.677 4.640 -0.015 0.000 0.216 98 D C 0.265 176.604 176.300 0.064 0.000 1.128 98 D CA 0.517 54.557 54.000 0.067 0.000 0.833 98 D CB 0.330 41.167 40.800 0.062 0.000 0.971 98 D HN 0.527 nan 8.370 nan 0.000 0.503 99 T N -2.092 112.475 114.554 0.021 0.000 2.900 99 T HA 0.494 4.835 4.350 -0.015 0.000 0.295 99 T C -0.988 173.715 174.700 0.006 0.000 1.044 99 T CA -0.873 61.239 62.100 0.019 0.000 0.995 99 T CB 2.914 71.781 68.868 -0.002 0.000 1.072 99 T HN -0.331 nan 8.240 nan 0.000 0.473 100 D N 1.551 121.980 120.400 0.048 0.000 2.252 100 D HA 0.488 5.119 4.640 -0.015 0.000 0.245 100 D C -0.627 175.639 176.300 -0.055 0.000 1.009 100 D CA -0.561 53.439 54.000 -0.001 0.000 0.870 100 D CB 2.084 42.991 40.800 0.178 0.000 1.251 100 D HN 0.682 nan 8.370 nan 0.000 0.460 101 M N 1.467 120.918 119.600 -0.248 0.000 2.404 101 M HA 0.560 5.031 4.480 -0.015 0.000 0.338 101 M C -1.702 174.362 176.300 -0.395 0.000 1.150 101 M CA -0.451 54.768 55.300 -0.134 0.000 1.016 101 M CB 1.038 33.591 32.600 -0.079 0.000 1.672 101 M HN 0.216 nan 8.290 nan 0.000 0.448 102 F N 2.390 122.435 119.950 0.158 0.000 2.562 102 F HA 0.419 4.936 4.527 -0.016 0.000 0.319 102 F C -0.511 175.387 175.800 0.164 0.000 1.154 102 F CA -0.581 57.539 58.000 0.199 0.000 0.931 102 F CB 2.039 41.204 39.000 0.275 0.000 1.198 102 F HN 0.487 nan 8.300 nan 0.000 0.444 103 Q N 2.304 122.270 119.800 0.277 0.000 2.256 103 Q HA 0.773 5.104 4.340 -0.015 0.000 0.257 103 Q C -1.104 175.000 176.000 0.174 0.000 0.936 103 Q CA -0.793 55.139 55.803 0.215 0.000 0.903 103 Q CB 2.604 31.465 28.738 0.206 0.000 1.263 103 Q HN 0.499 nan 8.270 nan 0.000 0.440 104 V N 1.067 121.070 119.914 0.148 0.000 2.815 104 V HA 0.980 5.091 4.120 -0.015 0.000 0.314 104 V C 0.325 176.434 176.094 0.025 0.000 1.064 104 V CA -0.284 62.070 62.300 0.091 0.000 0.952 104 V CB 1.732 33.639 31.823 0.140 0.000 1.020 104 V HN 0.976 nan 8.190 nan 0.000 0.439 105 G N 2.785 111.539 108.800 -0.076 0.000 2.333 105 G HA2 0.257 4.208 3.960 -0.015 0.000 0.288 105 G HA3 0.257 4.208 3.960 -0.015 0.000 0.288 105 G C -0.291 174.480 174.900 -0.216 0.000 1.286 105 G CA -0.111 44.905 45.100 -0.141 0.000 0.865 105 G HN 0.807 nan 8.290 nan 0.000 0.506 106 R N -0.584 119.765 120.500 -0.252 0.000 2.334 106 R HA 0.493 4.824 4.340 -0.015 0.000 0.212 106 R C 1.158 177.300 176.300 -0.264 0.000 0.897 106 R CA 0.741 56.701 56.100 -0.233 0.000 1.056 106 R CB 0.237 30.430 30.300 -0.178 0.000 1.046 106 R HN 0.556 nan 8.270 nan 0.000 0.513 107 S N 1.073 116.531 115.700 -0.404 0.000 2.572 107 S HA 0.029 4.490 4.470 -0.015 0.000 0.279 107 S C 0.845 175.300 174.600 -0.241 0.000 1.341 107 S CA 0.171 58.120 58.200 -0.418 0.000 1.043 107 S CB 1.058 63.723 63.200 -0.892 0.000 0.887 107 S HN 0.455 nan 8.310 nan 0.000 0.516 108 T N 0.002 114.473 114.554 -0.139 0.000 3.134 108 T HA 0.426 4.766 4.350 -0.015 0.000 0.260 108 T C 0.585 175.281 174.700 -0.006 0.000 1.027 108 T CA 0.289 62.350 62.100 -0.066 0.000 0.913 108 T CB -0.398 68.439 68.868 -0.052 0.000 1.046 108 T HN 0.812 nan 8.240 nan 0.000 0.553 109 E N 1.659 121.872 120.200 0.022 0.000 2.416 109 E HA 0.400 4.741 4.350 -0.015 0.000 0.254 109 E C 1.612 178.278 176.600 0.111 0.000 1.241 109 E CA 0.198 56.653 56.400 0.092 0.000 0.969 109 E CB -0.122 29.687 29.700 0.181 0.000 0.999 109 E HN 0.427 nan 8.360 nan 0.000 0.481 110 S N -0.138 115.622 115.700 0.100 0.000 2.383 110 S HA -0.108 4.353 4.470 -0.015 0.000 0.229 110 S C -0.139 174.522 174.600 0.102 0.000 1.030 110 S CA 1.757 60.007 58.200 0.083 0.000 1.002 110 S CB -0.804 62.431 63.200 0.058 0.000 0.829 110 S HN 0.660 nan 8.310 nan 0.000 0.467 111 P HA 0.272 nan 4.420 nan 0.000 0.236 111 P C 0.156 177.565 177.300 0.182 0.000 1.177 111 P CA 0.143 63.321 63.100 0.129 0.000 0.773 111 P CB -0.112 31.630 31.700 0.071 0.000 0.878 112 I N 1.941 122.634 120.570 0.205 0.000 2.396 112 I HA 0.042 4.203 4.170 -0.015 0.000 0.289 112 I C 1.213 177.379 176.117 0.081 0.000 1.056 112 I CA 0.180 61.565 61.300 0.141 0.000 1.365 112 I CB 0.760 38.785 38.000 0.042 0.000 1.407 112 I HN -0.097 nan 8.210 nan 0.000 0.509 113 D N 5.226 125.669 120.400 0.072 0.000 2.271 113 D HA -0.019 4.612 4.640 -0.015 0.000 0.206 113 D C -0.176 175.946 176.300 -0.298 0.000 0.967 113 D CA 1.125 55.140 54.000 0.025 0.000 0.867 113 D CB 0.644 41.570 40.800 0.210 0.000 0.960 113 D HN 0.298 nan 8.370 nan 0.000 0.509 114 F N 1.577 121.239 119.950 -0.481 0.000 2.730 114 F HA 0.237 4.756 4.527 -0.014 0.000 0.335 114 F C -1.098 174.567 175.800 -0.224 0.000 1.212 114 F CA -1.144 56.526 58.000 -0.551 0.000 1.016 114 F CB 1.085 39.607 39.000 -0.796 0.000 1.290 114 F HN -0.426 nan 8.300 nan 0.000 0.495 115 V N 6.420 126.060 119.914 -0.457 0.000 2.488 115 V HA 0.467 4.578 4.120 -0.015 0.000 0.277 115 V C -0.193 175.474 176.094 -0.710 0.000 1.046 115 V CA -0.592 61.444 62.300 -0.439 0.000 0.986 115 V CB 0.873 32.544 31.823 -0.254 0.000 0.989 115 V HN 0.613 nan 8.190 nan 0.000 0.475 116 V N 2.025 121.627 119.914 -0.519 0.000 2.409 116 V HA 0.804 4.914 4.120 -0.015 0.000 0.291 116 V C 0.178 176.128 176.094 -0.239 0.000 1.020 116 V CA -0.308 61.732 62.300 -0.433 0.000 0.848 116 V CB 1.212 32.848 31.823 -0.312 0.000 0.990 116 V HN 0.914 nan 8.190 nan 0.000 0.430 117 T N 0.930 115.372 114.554 -0.188 0.000 2.912 117 T HA 0.547 4.888 4.350 -0.015 0.000 0.280 117 T C -0.105 174.545 174.700 -0.082 0.000 0.989 117 T CA -0.503 61.525 62.100 -0.120 0.000 0.995 117 T CB 1.251 70.061 68.868 -0.097 0.000 1.077 117 T HN 0.730 nan 8.240 nan 0.000 0.531 118 D N 0.963 121.325 120.400 -0.063 0.000 2.354 118 D HA 0.277 4.908 4.640 -0.015 0.000 0.238 118 D C 0.831 177.114 176.300 -0.029 0.000 1.250 118 D CA 0.392 54.366 54.000 -0.044 0.000 0.911 118 D CB 0.409 41.184 40.800 -0.041 0.000 1.163 118 D HN 0.804 nan 8.370 nan 0.000 0.456 119 T N -2.588 111.955 114.554 -0.019 0.000 3.268 119 T HA 0.505 4.846 4.350 -0.015 0.000 0.258 119 T C 0.802 175.498 174.700 -0.006 0.000 0.966 119 T CA -0.595 61.501 62.100 -0.006 0.000 0.952 119 T CB -1.235 67.637 68.868 0.007 0.000 1.132 119 T HN 0.405 nan 8.240 nan 0.000 0.536 133 Q N -0.286 119.502 119.800 -0.020 0.000 2.604 133 Q HA 0.824 5.155 4.340 -0.015 0.000 0.352 133 Q C -1.052 174.932 176.000 -0.027 0.000 0.841 133 Q CA 0.665 56.455 55.803 -0.022 0.000 0.752 133 Q CB 0.790 29.517 28.738 -0.020 0.000 3.018 133 Q HN 1.763 nan 8.270 nan 0.000 0.247 134 S N -0.061 115.621 115.700 -0.029 0.000 2.545 134 S HA 0.437 4.898 4.470 -0.015 0.000 0.259 134 S C 0.150 174.727 174.600 -0.038 0.000 1.092 134 S CA 0.227 58.404 58.200 -0.037 0.000 1.054 134 S CB 0.178 63.353 63.200 -0.042 0.000 1.146 134 S HN 0.400 nan 8.310 nan 0.000 0.447 135 T N 0.339 114.869 114.554 -0.040 0.000 2.937 135 T HA 0.281 4.622 4.350 -0.015 0.000 0.260 135 T C 1.028 175.702 174.700 -0.043 0.000 1.051 135 T CA 0.451 62.528 62.100 -0.039 0.000 1.141 135 T CB -0.627 68.217 68.868 -0.039 0.000 0.879 135 T HN 0.602 nan 8.240 nan 0.000 0.459 136 I N 2.611 123.149 120.570 -0.053 0.000 2.892 136 I HA 0.112 4.273 4.170 -0.015 0.000 0.287 136 I C 0.448 176.525 176.117 -0.067 0.000 1.205 136 I CA -0.354 60.910 61.300 -0.059 0.000 1.409 136 I CB 0.477 38.434 38.000 -0.072 0.000 1.367 136 I HN 0.138 nan 8.210 nan 0.000 0.597 137 S N 4.104 119.766 115.700 -0.063 0.000 2.601 137 S HA 0.257 4.718 4.470 -0.015 0.000 0.271 137 S C 1.108 175.622 174.600 -0.143 0.000 1.305 137 S CA -0.672 57.487 58.200 -0.067 0.000 1.022 137 S CB 1.436 64.621 63.200 -0.024 0.000 0.940 137 S HN 0.512 nan 8.310 nan 0.000 0.525 138 R N 0.191 120.572 120.500 -0.198 0.000 2.081 138 R HA -0.001 4.330 4.340 -0.015 0.000 0.235 138 R C -0.376 175.473 176.300 -0.752 0.000 1.131 138 R CA 1.332 57.135 56.100 -0.494 0.000 0.960 138 R CB -0.030 29.943 30.300 -0.545 0.000 0.856 138 R HN 0.564 nan 8.270 nan 0.000 0.436 139 F N -0.943 118.976 119.950 -0.051 0.000 2.531 139 F HA 0.360 4.874 4.527 -0.021 0.000 0.333 139 F C 0.773 176.538 175.800 -0.058 0.000 1.292 139 F CA -0.624 57.342 58.000 -0.057 0.000 1.184 139 F CB 1.135 40.087 39.000 -0.079 0.000 1.426 139 F HN -0.052 nan 8.300 nan 0.000 0.559 140 A N 0.518 123.369 122.820 0.053 0.000 1.902 140 A HA -0.005 4.306 4.320 -0.015 0.000 0.217 140 A C 0.990 178.604 177.584 0.050 0.000 1.181 140 A CA 1.549 53.605 52.037 0.032 0.000 0.623 140 A CB -0.462 18.543 19.000 0.008 0.000 0.818 140 A HN 0.806 nan 8.150 nan 0.000 0.443 141 C N -4.120 115.225 119.300 0.075 0.000 3.275 141 C HA 0.697 5.148 4.460 -0.015 0.000 0.345 141 C C -0.926 174.136 174.990 0.119 0.000 1.257 141 C CA -1.532 57.536 59.018 0.083 0.000 1.203 141 C CB 0.592 28.382 27.740 0.084 0.000 1.492 141 C HN 0.506 nan 8.230 nan 0.000 0.484 142 R N 1.378 121.966 120.500 0.147 0.000 2.604 142 R HA 0.828 5.159 4.340 -0.015 0.000 0.287 142 R C -0.645 175.789 176.300 0.224 0.000 0.970 142 R CA -0.618 55.601 56.100 0.198 0.000 0.946 142 R CB 1.194 31.609 30.300 0.192 0.000 1.127 142 R HN 0.685 nan 8.270 nan 0.000 0.473 143 I N 3.241 123.953 120.570 0.237 0.000 2.390 143 I HA 0.242 4.403 4.170 -0.015 0.000 0.283 143 I C -0.471 175.799 176.117 0.254 0.000 1.016 143 I CA -0.677 60.719 61.300 0.161 0.000 1.151 143 I CB 1.471 39.516 38.000 0.074 0.000 1.293 143 I HN 0.313 nan 8.210 nan 0.000 0.458 144 V N 5.613 125.661 119.914 0.224 0.000 2.394 144 V HA 0.354 4.465 4.120 -0.015 0.000 0.282 144 V C 0.059 176.192 176.094 0.066 0.000 1.031 144 V CA -0.356 62.067 62.300 0.205 0.000 0.881 144 V CB 1.748 33.749 31.823 0.296 0.000 0.982 144 V HN 0.772 nan 8.190 nan 0.000 0.451 145 C N 3.556 122.849 119.300 -0.012 0.000 2.379 145 C HA 0.446 4.897 4.460 -0.015 0.000 0.323 145 C C -0.025 174.849 174.990 -0.193 0.000 1.262 145 C CA -1.074 57.774 59.018 -0.282 0.000 1.581 145 C CB 0.952 28.139 27.740 -0.922 0.000 2.221 145 C HN 0.887 nan 8.230 nan 0.000 0.497 146 D N 1.442 121.787 120.400 -0.092 0.000 2.458 146 D HA 0.089 4.720 4.640 -0.015 0.000 0.243 146 D C 1.048 177.477 176.300 0.214 0.000 1.146 146 D CA 0.298 54.332 54.000 0.058 0.000 0.877 146 D CB 0.639 41.483 40.800 0.074 0.000 1.176 146 D HN 0.443 nan 8.370 nan 0.000 0.461 147 R N 1.208 121.869 120.500 0.269 0.000 2.240 147 R HA 0.070 4.401 4.340 -0.015 0.000 0.203 147 R C 0.845 177.447 176.300 0.503 0.000 1.011 147 R CA 0.421 56.769 56.100 0.413 0.000 1.007 147 R CB -0.158 30.306 30.300 0.273 0.000 0.911 147 R HN 0.559 nan 8.270 nan 0.000 0.468 148 N N 0.981 119.897 118.700 0.361 0.000 2.472 148 N HA 0.380 5.111 4.740 -0.015 0.000 0.289 148 N C -0.350 175.114 175.510 -0.078 0.000 1.156 148 N CA -0.003 53.190 53.050 0.238 0.000 0.940 148 N CB 0.492 39.042 38.487 0.105 0.000 1.200 148 N HN 0.248 nan 8.380 nan 0.000 0.511 149 E N 0.777 120.690 120.200 -0.478 0.000 2.502 149 E HA 0.237 4.577 4.350 -0.015 0.000 0.261 149 E C -1.768 174.621 176.600 -0.352 0.000 0.974 149 E CA -0.496 55.417 56.400 -0.811 0.000 0.936 149 E CB -0.575 28.807 29.700 -0.530 0.000 0.926 149 E HN 0.735 nan 8.360 nan 0.000 0.459 150 P HA 0.163 nan 4.420 nan 0.000 0.243 150 P C -1.003 176.190 177.300 -0.179 0.000 1.672 150 P CA -0.547 62.356 63.100 -0.329 0.000 1.000 150 P CB -0.981 30.643 31.700 -0.127 0.000 1.562 151 Y N -1.698 118.667 120.300 0.109 0.000 3.001 151 Y HA -0.222 4.319 4.550 -0.016 0.000 0.199 151 Y C 0.327 176.266 175.900 0.065 0.000 1.320 151 Y CA 0.008 58.203 58.100 0.157 0.000 0.974 151 Y CB -2.850 35.839 38.460 0.381 0.000 1.291 151 Y HN 0.030 nan 8.280 nan 0.000 0.465 152 T N 0.328 114.943 114.554 0.103 0.000 2.930 152 T HA 0.510 4.851 4.350 -0.015 0.000 0.306 152 T C 0.637 175.325 174.700 -0.020 0.000 1.045 152 T CA 0.065 62.194 62.100 0.048 0.000 1.134 152 T CB 1.407 70.280 68.868 0.008 0.000 0.961 152 T HN 0.615 nan 8.240 nan 0.000 0.545 153 A N 3.646 126.439 122.820 -0.044 0.000 2.303 153 A HA 0.688 4.998 4.320 -0.015 0.000 0.320 153 A C 0.037 177.471 177.584 -0.250 0.000 1.192 153 A CA -0.976 50.937 52.037 -0.206 0.000 0.821 153 A CB 0.724 19.493 19.000 -0.386 0.000 1.188 153 A HN 0.845 nan 8.150 nan 0.000 0.492 154 R N 1.579 121.950 120.500 -0.214 0.000 2.750 154 R HA 0.674 5.005 4.340 -0.015 0.000 0.281 154 R C -1.097 175.018 176.300 -0.307 0.000 0.972 154 R CA -0.599 55.342 56.100 -0.265 0.000 0.912 154 R CB 2.359 32.516 30.300 -0.240 0.000 1.187 154 R HN 0.713 nan 8.270 nan 0.000 0.464 155 I N 1.772 122.095 120.570 -0.411 0.000 2.460 155 I HA 0.492 4.653 4.170 -0.015 0.000 0.298 155 I C -1.414 174.401 176.117 -0.503 0.000 0.989 155 I CA -0.743 60.380 61.300 -0.296 0.000 1.173 155 I CB 0.886 38.772 38.000 -0.190 0.000 1.338 155 I HN 0.463 nan 8.210 nan 0.000 0.456 156 F N 5.794 125.746 119.950 0.004 0.000 2.540 156 F HA 0.637 5.154 4.527 -0.017 0.000 0.317 156 F C 0.453 176.252 175.800 -0.001 0.000 1.104 156 F CA -0.678 57.329 58.000 0.011 0.000 0.913 156 F CB 1.838 40.840 39.000 0.003 0.000 1.170 156 F HN 0.474 nan 8.300 nan 0.000 0.450 157 A N 2.768 125.694 122.820 0.176 0.000 2.462 157 A HA 0.621 4.932 4.320 -0.015 0.000 0.243 157 A C 0.305 177.910 177.584 0.035 0.000 1.076 157 A CA 0.290 52.384 52.037 0.096 0.000 0.773 157 A CB -0.461 18.593 19.000 0.090 0.000 1.010 157 A HN 2.095 nan 8.150 nan 0.000 0.493 158 A N 0.812 123.630 122.820 -0.004 0.000 2.435 158 A HA 0.399 4.710 4.320 -0.015 0.000 0.686 158 A C 0.408 177.911 177.584 -0.134 0.000 0.138 158 A CA 0.223 52.210 52.037 -0.084 0.000 0.024 158 A CB -1.344 17.548 19.000 -0.180 0.000 3.974 158 A HN 2.733 nan 8.150 nan 0.000 0.548 159 G N 0.355 109.098 108.800 -0.095 0.000 2.432 159 G HA2 0.751 4.702 3.960 -0.015 0.000 0.331 159 G HA3 0.751 4.702 3.960 -0.015 0.000 0.331 159 G C -0.381 174.304 174.900 -0.358 0.000 1.170 159 G CA -0.815 44.214 45.100 -0.118 0.000 0.943 159 G HN 0.997 nan 8.290 nan 0.000 0.483 160 F N 0.962 120.715 119.950 -0.328 0.000 2.496 160 F HA 0.196 4.715 4.527 -0.014 0.000 0.344 160 F C 1.314 176.584 175.800 -0.883 0.000 1.155 160 F CA -0.151 57.524 58.000 -0.542 0.000 1.302 160 F CB 0.876 39.570 39.000 -0.511 0.000 1.159 160 F HN 0.558 nan 8.300 nan 0.000 0.595 161 D N 0.524 120.450 120.400 -0.791 0.000 2.507 161 D HA 0.242 4.872 4.640 -0.015 0.000 0.280 161 D C 0.852 176.775 176.300 -0.628 0.000 1.219 161 D CA -0.150 53.119 54.000 -1.218 0.000 1.085 161 D CB -0.221 40.135 40.800 -0.740 0.000 1.134 161 D HN 0.545 nan 8.370 nan 0.000 0.583 162 S N -1.536 113.957 115.700 -0.344 0.000 2.727 162 S HA 0.129 4.590 4.470 -0.015 0.000 0.226 162 S C 1.021 175.546 174.600 -0.124 0.000 0.963 162 S CA 0.309 58.439 58.200 -0.117 0.000 0.950 162 S CB -0.656 62.563 63.200 0.031 0.000 0.779 162 S HN 0.368 nan 8.310 nan 0.000 0.532 163 S N 0.399 115.982 115.700 -0.195 0.000 2.817 163 S HA 0.247 4.708 4.470 -0.015 0.000 0.262 163 S C 0.042 174.506 174.600 -0.226 0.000 1.051 163 S CA -0.339 57.771 58.200 -0.151 0.000 1.185 163 S CB 0.559 63.712 63.200 -0.079 0.000 1.152 163 S HN 0.443 nan 8.310 nan 0.000 0.653 164 K N 0.812 121.001 120.400 -0.352 0.000 3.251 164 K HA -0.143 4.167 4.320 -0.015 0.000 0.282 164 K C -1.158 175.256 176.600 -0.310 0.000 1.201 164 K CA 0.546 56.504 56.287 -0.549 0.000 0.827 164 K CB -2.840 29.296 32.500 -0.607 0.000 1.286 164 K HN 0.635 nan 8.250 nan 0.000 0.503 165 N N 0.428 118.945 118.700 -0.306 0.000 2.229 165 N HA 0.601 5.331 4.740 -0.015 0.000 0.298 165 N C -0.570 174.512 175.510 -0.713 0.000 1.114 165 N CA -0.935 51.817 53.050 -0.497 0.000 0.776 165 N CB 1.779 39.706 38.487 -0.934 0.000 1.501 165 N HN -0.051 nan 8.380 nan 0.000 0.474 166 I N 1.833 121.957 120.570 -0.744 0.000 2.406 166 I HA 0.404 4.565 4.170 -0.015 0.000 0.290 166 I C -1.146 174.583 176.117 -0.646 0.000 0.999 166 I CA -0.449 60.425 61.300 -0.709 0.000 1.124 166 I CB 0.828 38.413 38.000 -0.692 0.000 1.289 166 I HN 0.380 nan 8.210 nan 0.000 0.441 167 F N 5.959 125.786 119.950 -0.206 0.000 2.426 167 F HA 0.412 4.940 4.527 0.001 0.000 0.348 167 F C -0.099 175.600 175.800 -0.169 0.000 1.124 167 F CA -0.911 56.986 58.000 -0.172 0.000 1.008 167 F CB 1.416 40.354 39.000 -0.103 0.000 1.139 167 F HN 0.141 nan 8.300 nan 0.000 0.452 168 L N 3.777 124.993 121.223 -0.012 0.000 2.301 168 L HA 0.466 4.797 4.340 -0.015 0.000 0.278 168 L C 0.471 177.367 176.870 0.043 0.000 1.022 168 L CA -0.096 54.734 54.840 -0.017 0.000 0.854 168 L CB 0.648 42.658 42.059 -0.081 0.000 1.226 168 L HN 0.715 nan 8.230 nan 0.000 0.429 169 G N 1.362 110.189 108.800 0.046 0.000 2.507 169 G HA2 0.400 4.350 3.960 -0.015 0.000 0.271 169 G HA3 0.400 4.350 3.960 -0.015 0.000 0.271 169 G C 0.975 175.900 174.900 0.043 0.000 1.189 169 G CA 0.420 45.539 45.100 0.032 0.000 0.859 169 G HN 0.758 nan 8.290 nan 0.000 0.542 170 E N 0.455 120.678 120.200 0.037 0.000 2.149 170 E HA -0.282 4.059 4.350 -0.015 0.000 0.215 170 E C 2.128 178.754 176.600 0.043 0.000 1.055 170 E CA 2.773 59.198 56.400 0.042 0.000 0.870 170 E CB -1.259 28.458 29.700 0.028 0.000 0.764 170 E HN 1.178 nan 8.360 nan 0.000 0.463 171 K N 0.031 120.450 120.400 0.032 0.000 3.120 171 K HA 0.635 4.946 4.320 -0.015 0.000 0.275 171 K C 0.439 177.062 176.600 0.038 0.000 0.914 171 K CA 0.903 57.208 56.287 0.030 0.000 1.125 171 K CB -1.374 31.138 32.500 0.020 0.000 1.053 171 K HN 1.414 nan 8.250 nan 0.000 0.450 172 A N -0.571 122.280 122.820 0.053 0.000 2.547 172 A HA 0.757 5.068 4.320 -0.015 0.000 0.297 172 A C -0.243 177.399 177.584 0.096 0.000 1.056 172 A CA -0.299 51.776 52.037 0.063 0.000 0.688 172 A CB 0.989 20.020 19.000 0.053 0.000 1.282 172 A HN 1.189 nan 8.150 nan 0.000 0.400 173 A N 2.315 125.205 122.820 0.117 0.000 2.515 173 A HA 0.518 4.829 4.320 -0.015 0.000 0.263 173 A C 0.408 178.158 177.584 0.276 0.000 1.096 173 A CA 0.710 52.865 52.037 0.198 0.000 0.769 173 A CB -0.527 18.593 19.000 0.199 0.000 1.040 173 A HN 0.932 nan 8.150 nan 0.000 0.505 174 K N 1.486 122.080 120.400 0.324 0.000 2.469 174 K HA 0.828 5.138 4.320 -0.015 0.000 0.268 174 K C -0.891 175.977 176.600 0.446 0.000 1.027 174 K CA -0.875 55.526 56.287 0.190 0.000 0.893 174 K CB 1.693 34.256 32.500 0.104 0.000 1.460 174 K HN 1.079 nan 8.250 nan 0.000 0.449 175 W N -0.841 120.433 121.300 -0.043 0.000 3.027 175 W HA 0.418 5.067 4.660 -0.019 0.000 0.363 175 W C -2.252 174.217 176.519 -0.084 0.000 1.029 175 W CA -0.994 56.322 57.345 -0.049 0.000 1.062 175 W CB 0.565 30.010 29.460 -0.025 0.000 1.483 175 W HN 0.691 nan 8.180 nan 0.000 0.553 176 K N 2.056 122.556 120.400 0.167 0.000 2.270 176 K HA 0.485 4.796 4.320 -0.015 0.000 0.255 176 K C -0.478 176.287 176.600 0.275 0.000 0.936 176 K CA -0.601 55.728 56.287 0.071 0.000 0.809 176 K CB 1.114 33.628 32.500 0.024 0.000 1.131 176 K HN 0.594 nan 8.250 nan 0.000 0.427 177 N N 3.234 122.081 118.700 0.244 0.000 2.518 177 N HA 0.287 5.018 4.740 -0.015 0.000 0.284 177 N C -2.341 173.260 175.510 0.152 0.000 1.230 177 N CA -1.906 51.298 53.050 0.257 0.000 0.941 177 N CB 1.312 39.995 38.487 0.326 0.000 1.219 177 N HN 0.219 nan 8.380 nan 0.000 0.560 178 P HA -0.132 nan 4.420 nan 0.000 0.218 178 P C 0.654 178.006 177.300 0.087 0.000 1.148 178 P CA 1.217 64.367 63.100 0.084 0.000 0.822 178 P CB 0.018 31.758 31.700 0.067 0.000 0.784 179 D N -1.411 119.055 120.400 0.110 0.000 2.322 179 D HA -0.146 4.485 4.640 -0.015 0.000 0.210 179 D C 1.610 178.041 176.300 0.218 0.000 0.983 179 D CA 1.788 55.873 54.000 0.142 0.000 0.902 179 D CB -0.578 40.297 40.800 0.126 0.000 0.905 179 D HN 0.191 nan 8.370 nan 0.000 0.483 180 G N -1.426 107.457 108.800 0.139 0.000 2.317 180 G HA2 -0.282 3.669 3.960 -0.015 0.000 0.227 180 G HA3 -0.282 3.669 3.960 -0.015 0.000 0.227 180 G C 0.105 174.985 174.900 -0.034 0.000 1.042 180 G CA 0.218 45.338 45.100 0.033 0.000 0.623 180 G HN 0.486 nan 8.290 nan 0.000 0.509 181 H N 0.836 119.886 119.070 -0.034 0.000 2.615 181 H HA 0.653 5.199 4.556 -0.016 0.000 0.363 181 H C 1.077 176.314 175.328 -0.151 0.000 1.148 181 H CA -0.060 55.941 56.048 -0.079 0.000 1.401 181 H CB 0.457 30.184 29.762 -0.058 0.000 1.461 181 H HN 0.144 nan 8.280 nan 0.000 0.588 182 M N 1.561 121.062 119.600 -0.164 0.000 2.255 182 M HA 0.175 4.646 4.480 -0.015 0.000 0.336 182 M C -0.257 175.691 176.300 -0.587 0.000 1.135 182 M CA 0.127 55.129 55.300 -0.497 0.000 1.145 182 M CB 0.882 32.990 32.600 -0.821 0.000 1.473 182 M HN 0.686 nan 8.290 nan 0.000 0.462 183 D N -0.068 119.806 120.400 -0.876 0.000 2.609 183 D HA 0.771 5.402 4.640 -0.015 0.000 0.239 183 D C -1.124 174.527 176.300 -1.083 0.000 1.229 183 D CA -0.041 53.492 54.000 -0.777 0.000 0.808 183 D CB 2.215 42.645 40.800 -0.617 0.000 1.448 183 D HN 0.722 nan 8.370 nan 0.000 0.433 184 G N 0.146 108.605 108.800 -0.569 0.000 2.708 184 G HA2 0.645 4.596 3.960 -0.015 0.000 0.289 184 G HA3 0.645 4.596 3.960 -0.015 0.000 0.289 184 G C -1.488 173.321 174.900 -0.152 0.000 1.416 184 G CA -0.618 44.203 45.100 -0.464 0.000 0.829 184 G HN 0.421 nan 8.290 nan 0.000 0.480 185 L N 0.603 121.860 121.223 0.057 0.000 2.330 185 L HA 0.545 4.875 4.340 -0.015 0.000 0.271 185 L C 0.867 177.778 176.870 0.067 0.000 1.013 185 L CA -1.010 53.897 54.840 0.111 0.000 0.816 185 L CB 2.234 44.387 42.059 0.156 0.000 1.287 185 L HN 0.716 nan 8.230 nan 0.000 0.435 186 T N -2.699 111.886 114.554 0.051 0.000 2.860 186 T HA 0.081 4.422 4.350 -0.015 0.000 0.299 186 T C 1.183 175.904 174.700 0.035 0.000 1.045 186 T CA -0.503 61.614 62.100 0.029 0.000 1.071 186 T CB 1.011 69.890 68.868 0.019 0.000 0.985 186 T HN 0.653 nan 8.240 nan 0.000 0.537 187 T N 1.690 116.259 114.554 0.026 0.000 2.665 187 T HA -0.148 4.193 4.350 -0.015 0.000 0.268 187 T C 1.856 176.566 174.700 0.017 0.000 1.035 187 T CA 1.509 63.623 62.100 0.023 0.000 1.151 187 T CB -0.325 68.553 68.868 0.017 0.000 0.862 187 T HN 0.611 nan 8.240 nan 0.000 0.438 188 N N 0.443 119.149 118.700 0.009 0.000 2.368 188 N HA 0.209 4.940 4.740 -0.015 0.000 0.176 188 N C 1.102 176.614 175.510 0.004 0.000 1.021 188 N CA 0.925 53.974 53.050 -0.002 0.000 0.888 188 N CB 0.071 38.550 38.487 -0.014 0.000 0.995 188 N HN 0.572 nan 8.380 nan 0.000 0.437 189 G N 0.340 109.151 108.800 0.019 0.000 2.690 189 G HA2 -0.183 3.768 3.960 -0.015 0.000 0.686 189 G HA3 -0.183 3.768 3.960 -0.015 0.000 0.686 189 G C -0.880 174.040 174.900 0.032 0.000 1.277 189 G CA -0.695 44.427 45.100 0.037 0.000 0.799 189 G HN 0.046 nan 8.290 nan 0.000 0.613 190 V N 2.125 122.073 119.914 0.057 0.000 2.427 190 V HA 0.625 4.736 4.120 -0.015 0.000 0.286 190 V C 0.830 176.976 176.094 0.086 0.000 1.034 190 V CA -0.567 61.769 62.300 0.061 0.000 0.893 190 V CB 1.366 33.229 31.823 0.068 0.000 0.982 190 V HN 0.658 nan 8.190 nan 0.000 0.452 191 L N 5.670 126.947 121.223 0.089 0.000 2.322 191 L HA 0.691 5.022 4.340 -0.015 0.000 0.281 191 L C -0.667 176.417 176.870 0.357 0.000 1.014 191 L CA -0.695 54.254 54.840 0.182 0.000 0.815 191 L CB 1.922 44.012 42.059 0.051 0.000 1.247 191 L HN 0.326 nan 8.230 nan 0.000 0.421 192 V N 4.091 124.202 119.914 0.329 0.000 2.680 192 V HA 0.609 4.720 4.120 -0.015 0.000 0.309 192 V C -0.163 175.831 176.094 -0.166 0.000 1.052 192 V CA -0.525 61.859 62.300 0.140 0.000 0.908 192 V CB 2.094 33.899 31.823 -0.031 0.000 1.001 192 V HN 0.877 nan 8.190 nan 0.000 0.431 193 M N 3.600 122.784 119.600 -0.692 0.000 2.575 193 M HA 0.721 5.192 4.480 -0.015 0.000 0.284 193 M C -1.623 174.126 176.300 -0.919 0.000 1.253 193 M CA -0.295 54.405 55.300 -0.999 0.000 0.861 193 M CB 2.681 34.342 32.600 -1.565 0.000 1.733 193 M HN 0.700 nan 8.290 nan 0.000 0.462 194 H N -0.569 118.331 119.070 -0.284 0.000 2.667 194 H HA 0.624 5.171 4.556 -0.015 0.000 0.353 194 H C -2.989 172.240 175.328 -0.166 0.000 1.072 194 H CA -1.874 54.070 56.048 -0.173 0.000 1.214 194 H CB 1.539 31.246 29.762 -0.092 0.000 1.600 194 H HN 0.524 nan 8.280 nan 0.000 0.527 195 P HA 0.198 nan 4.420 nan 0.000 0.280 195 P C 0.389 177.683 177.300 -0.011 0.000 1.272 195 P CA -0.793 62.282 63.100 -0.042 0.000 0.819 195 P CB 0.592 32.266 31.700 -0.043 0.000 1.122 196 R N 0.631 121.120 120.500 -0.019 0.000 3.097 196 R HA 0.480 4.811 4.340 -0.015 0.000 0.212 196 R C 1.017 177.309 176.300 -0.013 0.000 1.651 196 R CA 0.460 56.551 56.100 -0.015 0.000 1.134 196 R CB -1.894 28.396 30.300 -0.015 0.000 1.241 196 R HN 1.000 nan 8.270 nan 0.000 0.640 204 Q N 0.114 119.911 119.800 -0.006 0.000 1.835 204 Q HA 0.791 5.122 4.340 -0.015 0.000 0.148 204 Q C -1.713 174.274 176.000 -0.022 0.000 0.545 204 Q CA 1.254 57.050 55.803 -0.012 0.000 0.840 204 Q CB -1.198 27.534 28.738 -0.009 0.000 0.985 204 Q HN 2.083 nan 8.270 nan 0.000 0.258 205 P HA 0.400 nan 4.420 nan 0.000 0.252 205 P C 0.602 177.870 177.300 -0.053 0.000 1.136 205 P CA 1.328 64.409 63.100 -0.031 0.000 0.778 205 P CB -0.649 31.052 31.700 0.003 0.000 0.722 206 G N 1.214 109.945 108.800 -0.115 0.000 2.773 206 G HA2 0.571 4.522 3.960 -0.015 0.000 0.186 206 G HA3 0.571 4.522 3.960 -0.015 0.000 0.186 206 G C 0.133 174.935 174.900 -0.162 0.000 1.411 206 G CA 0.454 45.479 45.100 -0.126 0.000 1.054 206 G HN 0.810 nan 8.290 nan 0.000 0.579 207 V N -0.754 119.051 119.914 -0.183 0.000 2.555 207 V HA 0.659 4.770 4.120 -0.015 0.000 0.302 207 V C -1.435 174.540 176.094 -0.199 0.000 1.038 207 V CA -1.205 61.025 62.300 -0.116 0.000 0.887 207 V CB 1.460 33.271 31.823 -0.020 0.000 0.991 207 V HN 0.581 nan 8.190 nan 0.000 0.434 208 W N 6.265 127.560 121.300 -0.008 0.000 2.316 208 W HA 0.725 5.377 4.660 -0.014 0.000 0.321 208 W C 0.421 176.936 176.519 -0.006 0.000 1.203 208 W CA -0.430 56.903 57.345 -0.019 0.000 1.214 208 W CB 1.058 30.512 29.460 -0.010 0.000 1.169 208 W HN 0.381 nan 8.180 nan 0.000 0.561 209 R N 1.581 122.256 120.500 0.292 0.000 2.740 209 R HA 0.267 4.598 4.340 -0.015 0.000 0.273 209 R C -1.277 175.142 176.300 0.199 0.000 0.998 209 R CA -1.331 54.880 56.100 0.186 0.000 0.900 209 R CB 1.955 32.317 30.300 0.102 0.000 1.223 209 R HN 0.541 nan 8.270 nan 0.000 0.466 210 E N 1.237 121.550 120.200 0.188 0.000 2.266 210 E HA 0.339 4.680 4.350 -0.015 0.000 0.277 210 E C -0.719 176.012 176.600 0.218 0.000 1.018 210 E CA -0.641 55.873 56.400 0.190 0.000 0.840 210 E CB 0.935 30.750 29.700 0.191 0.000 1.082 210 E HN 0.269 nan 8.360 nan 0.000 0.395 211 I N 3.715 124.393 120.570 0.179 0.000 2.321 211 I HA 0.102 4.263 4.170 -0.015 0.000 0.291 211 I C 0.357 176.609 176.117 0.225 0.000 0.998 211 I CA 0.098 61.502 61.300 0.173 0.000 1.227 211 I CB 1.391 39.437 38.000 0.076 0.000 1.368 211 I HN 0.564 nan 8.210 nan 0.000 0.466 212 S N 5.401 121.297 115.700 0.327 0.000 2.633 212 S HA 0.136 4.597 4.470 -0.015 0.000 0.257 212 S C 1.190 175.928 174.600 0.231 0.000 1.265 212 S CA 0.000 58.392 58.200 0.320 0.000 0.980 212 S CB 0.893 64.387 63.200 0.490 0.000 1.017 212 S HN 0.684 nan 8.310 nan 0.000 0.577 213 V N -2.382 117.636 119.914 0.173 0.000 3.636 213 V HA 0.286 4.397 4.120 -0.015 0.000 0.279 213 V C 0.552 176.811 176.094 0.275 0.000 1.263 213 V CA 0.174 62.570 62.300 0.160 0.000 1.182 213 V CB -1.616 30.228 31.823 0.036 0.000 0.955 213 V HN 0.826 nan 8.190 nan 0.000 0.443 214 C N 0.842 120.363 119.300 0.369 0.000 3.245 214 C HA 0.764 5.215 4.460 -0.015 0.000 0.254 214 C C 1.506 176.820 174.990 0.541 0.000 1.931 214 C CA -0.149 59.145 59.018 0.461 0.000 1.726 214 C CB -0.933 26.958 27.740 0.251 0.000 3.348 214 C HN 1.085 nan 8.230 nan 0.000 0.458 215 G N 1.604 110.618 108.800 0.356 0.000 2.527 215 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.262 215 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.262 215 G C -0.807 174.166 174.900 0.123 0.000 1.153 215 G CA 0.343 45.440 45.100 -0.005 0.000 0.954 215 G HN 0.501 nan 8.290 nan 0.000 0.552 216 D N -0.751 119.702 120.400 0.088 0.000 6.617 216 D HA 0.070 4.701 4.640 -0.015 0.000 0.260 216 D C 0.428 176.740 176.300 0.020 0.000 1.712 216 D CA 1.158 55.192 54.000 0.056 0.000 1.670 216 D CB -0.370 40.563 40.800 0.222 0.000 0.808 216 D HN 1.156 nan 8.370 nan 0.000 0.483 217 V N 3.261 123.102 119.914 -0.121 0.000 2.546 217 V HA 0.462 4.573 4.120 -0.015 0.000 0.284 217 V C 0.190 176.112 176.094 -0.287 0.000 1.050 217 V CA -0.116 62.138 62.300 -0.078 0.000 0.981 217 V CB 0.791 32.588 31.823 -0.044 0.000 0.990 217 V HN 0.408 nan 8.190 nan 0.000 0.474 218 Y N 1.077 121.422 120.300 0.074 0.000 2.499 218 Y HA 0.506 5.050 4.550 -0.011 0.000 0.347 218 Y C 0.793 176.720 175.900 0.045 0.000 0.987 218 Y CA -0.852 57.278 58.100 0.050 0.000 1.044 218 Y CB 2.107 40.601 38.460 0.057 0.000 1.245 218 Y HN 0.736 nan 8.280 nan 0.000 0.461 219 T N 0.653 115.314 114.554 0.178 0.000 2.913 219 T HA 0.438 4.779 4.350 -0.015 0.000 0.297 219 T C 0.059 174.833 174.700 0.124 0.000 1.029 219 T CA -0.866 61.306 62.100 0.120 0.000 1.104 219 T CB 0.286 69.199 68.868 0.076 0.000 0.964 219 T HN 0.482 nan 8.240 nan 0.000 0.532 220 L N 1.576 122.862 121.223 0.104 0.000 2.536 220 L HA 0.104 4.435 4.340 -0.015 0.000 0.294 220 L C 1.420 178.319 176.870 0.049 0.000 1.257 220 L CA -0.268 54.620 54.840 0.080 0.000 0.850 220 L CB -0.144 41.957 42.059 0.070 0.000 1.105 220 L HN 0.667 nan 8.230 nan 0.000 0.517 221 R N 1.038 121.556 120.500 0.030 0.000 2.774 221 R HA 0.109 4.440 4.340 -0.015 0.000 0.269 221 R C 1.538 177.842 176.300 0.007 0.000 1.068 221 R CA 0.437 56.542 56.100 0.009 0.000 1.180 221 R CB 0.197 30.498 30.300 0.002 0.000 1.077 221 R HN 0.750 nan 8.270 nan 0.000 0.513 222 E N 0.987 121.187 120.200 -0.000 0.000 2.026 222 E HA -0.181 4.160 4.350 -0.015 0.000 0.206 222 E C 1.009 177.609 176.600 -0.001 0.000 1.028 222 E CA 2.213 58.613 56.400 0.000 0.000 0.845 222 E CB -1.190 28.508 29.700 -0.003 0.000 0.772 222 E HN 0.823 nan 8.360 nan 0.000 0.462 223 T N -1.423 113.129 114.554 -0.005 0.000 2.885 223 T HA 0.664 5.005 4.350 -0.015 0.000 0.285 223 T C 0.490 175.183 174.700 -0.012 0.000 1.019 223 T CA 0.171 62.266 62.100 -0.009 0.000 1.010 223 T CB 0.783 69.644 68.868 -0.010 0.000 1.022 223 T HN 0.887 nan 8.240 nan 0.000 0.466 224 R N 1.318 121.804 120.500 -0.022 0.000 2.486 224 R HA 0.548 4.879 4.340 -0.015 0.000 0.304 224 R C 1.170 177.459 176.300 -0.019 0.000 0.913 224 R CA 1.044 57.127 56.100 -0.029 0.000 1.124 224 R CB -2.132 28.137 30.300 -0.052 0.000 0.891 224 R HN 2.693 nan 8.270 nan 0.000 0.410 225 S N -0.678 115.016 115.700 -0.010 0.000 3.477 225 S HA 0.295 4.756 4.470 -0.015 0.000 0.426 225 S C 0.498 175.098 174.600 -0.001 0.000 0.874 225 S CA 0.828 59.027 58.200 -0.002 0.000 1.341 225 S CB -1.719 61.478 63.200 -0.005 0.000 0.917 225 S HN 2.551 nan 8.310 nan 0.000 0.607 226 A N 1.000 123.820 122.820 0.001 0.000 2.311 226 A HA 0.941 5.252 4.320 -0.015 0.000 0.334 226 A C 1.108 178.696 177.584 0.008 0.000 1.139 226 A CA 0.949 52.987 52.037 0.002 0.000 0.830 226 A CB 0.343 19.341 19.000 -0.002 0.000 1.234 226 A HN 2.068 nan 8.150 nan 0.000 0.483 227 Q N -0.519 119.288 119.800 0.011 0.000 2.291 227 Q HA 0.171 4.502 4.340 -0.015 0.000 0.206 227 Q C 1.217 177.225 176.000 0.014 0.000 0.976 227 Q CA 2.051 57.867 55.803 0.022 0.000 0.875 227 Q CB -1.377 27.375 28.738 0.024 0.000 0.927 227 Q HN 1.645 nan 8.270 nan 0.000 0.450 228 Q N 1.957 121.755 119.800 -0.004 0.000 2.307 228 Q HA 0.427 4.758 4.340 -0.015 0.000 0.261 228 Q C 0.375 176.347 176.000 -0.047 0.000 1.051 228 Q CA -0.317 55.471 55.803 -0.025 0.000 0.911 228 Q CB -0.278 28.446 28.738 -0.023 0.000 1.227 228 Q HN 0.835 nan 8.270 nan 0.000 0.418 229 R N 1.688 122.131 120.500 -0.096 0.000 2.707 229 R HA 0.559 4.890 4.340 -0.015 0.000 0.270 229 R C 0.601 176.814 176.300 -0.144 0.000 1.083 229 R CA 0.408 56.411 56.100 -0.161 0.000 1.182 229 R CB 0.353 30.433 30.300 -0.367 0.000 1.084 229 R HN 0.601 nan 8.270 nan 0.000 0.528 230 G N -0.110 108.629 108.800 -0.102 0.000 2.481 230 G HA2 0.367 4.318 3.960 -0.015 0.000 0.251 230 G HA3 0.367 4.318 3.960 -0.015 0.000 0.251 230 G C -0.741 174.175 174.900 0.026 0.000 1.492 230 G CA -0.027 45.070 45.100 -0.005 0.000 1.060 230 G HN 0.868 nan 8.290 nan 0.000 0.553 231 K N -1.049 119.417 120.400 0.111 0.000 2.207 231 K HA 0.662 4.973 4.320 -0.015 0.000 0.255 231 K C -0.374 176.310 176.600 0.140 0.000 0.941 231 K CA -0.893 55.457 56.287 0.104 0.000 0.825 231 K CB 1.424 33.942 32.500 0.030 0.000 1.119 231 K HN 0.680 nan 8.250 nan 0.000 0.430 232 L N 1.426 122.672 121.223 0.038 0.000 2.506 232 L HA 0.310 4.641 4.340 -0.015 0.000 0.281 232 L C -0.158 176.591 176.870 -0.203 0.000 1.228 232 L CA 0.199 54.853 54.840 -0.311 0.000 0.850 232 L CB 1.161 43.079 42.059 -0.234 0.000 1.110 232 L HN 0.406 nan 8.230 nan 0.000 0.496 233 V N 5.121 124.877 119.914 -0.264 0.000 2.276 233 V HA 0.303 4.414 4.120 -0.015 0.000 0.268 233 V C 1.211 177.226 176.094 -0.132 0.000 1.032 233 V CA 0.142 62.358 62.300 -0.140 0.000 0.810 233 V CB 0.113 31.882 31.823 -0.090 0.000 1.060 233 V HN 0.962 nan 8.190 nan 0.000 0.446 234 E N 2.114 122.252 120.200 -0.103 0.000 2.333 234 E HA -0.216 4.125 4.350 -0.015 0.000 0.200 234 E C 1.676 178.242 176.600 -0.056 0.000 1.010 234 E CA 1.618 57.973 56.400 -0.074 0.000 0.841 234 E CB -0.062 29.609 29.700 -0.047 0.000 0.757 234 E HN 0.917 nan 8.360 nan 0.000 0.508 235 S N -1.545 114.123 115.700 -0.054 0.000 2.650 235 S HA 0.372 4.833 4.470 -0.015 0.000 0.240 235 S C 0.144 174.717 174.600 -0.044 0.000 1.007 235 S CA -0.336 57.839 58.200 -0.043 0.000 0.984 235 S CB 0.368 63.547 63.200 -0.036 0.000 0.910 235 S HN 0.506 nan 8.310 nan 0.000 0.509 236 E N 1.479 121.650 120.200 -0.049 0.000 2.277 236 E HA 0.582 4.923 4.350 -0.015 0.000 0.266 236 E C -0.768 175.806 176.600 -0.044 0.000 0.901 236 E CA -0.741 55.634 56.400 -0.041 0.000 0.782 236 E CB 2.105 31.795 29.700 -0.018 0.000 1.228 236 E HN 0.424 nan 8.360 nan 0.000 0.424 237 T N -1.298 113.230 114.554 -0.044 0.000 2.940 237 T HA 0.242 4.583 4.350 -0.015 0.000 0.288 237 T C 0.570 175.242 174.700 -0.046 0.000 1.045 237 T CA -1.032 61.036 62.100 -0.053 0.000 1.018 237 T CB 0.807 69.636 68.868 -0.064 0.000 1.151 237 T HN 0.513 nan 8.240 nan 0.000 0.529 238 N N -0.187 118.455 118.700 -0.097 0.000 2.421 238 N HA 0.037 4.768 4.740 -0.015 0.000 0.201 238 N C -0.039 175.376 175.510 -0.159 0.000 1.198 238 N CA -0.279 52.683 53.050 -0.146 0.000 0.838 238 N CB -0.585 37.716 38.487 -0.310 0.000 1.011 238 N HN 0.381 nan 8.380 nan 0.000 0.463 239 V N 1.450 121.299 119.914 -0.108 0.000 2.655 239 V HA 0.029 4.140 4.120 -0.015 0.000 0.300 239 V C 0.695 176.750 176.094 -0.065 0.000 1.044 239 V CA -0.326 61.910 62.300 -0.106 0.000 1.095 239 V CB 0.817 32.589 31.823 -0.086 0.000 0.952 239 V HN 0.255 nan 8.190 nan 0.000 0.485 240 L N 7.034 128.182 121.223 -0.125 0.000 2.282 240 L HA 0.330 4.661 4.340 -0.015 0.000 0.287 240 L C 0.644 177.598 176.870 0.140 0.000 1.075 240 L CA -0.075 54.710 54.840 -0.090 0.000 0.839 240 L CB 0.368 42.023 42.059 -0.674 0.000 1.219 240 L HN 0.741 nan 8.230 nan 0.000 0.434 241 Q N 0.722 120.623 119.800 0.169 0.000 2.256 241 Q HA 0.266 4.597 4.340 -0.015 0.000 0.232 241 Q C -0.566 175.595 176.000 0.269 0.000 0.965 241 Q CA -1.067 54.829 55.803 0.156 0.000 0.908 241 Q CB 1.233 29.966 28.738 -0.009 0.000 1.209 241 Q HN 0.323 nan 8.270 nan 0.000 0.489 242 D N 0.265 120.758 120.400 0.155 0.000 2.583 242 D HA 0.116 4.746 4.640 -0.015 0.000 0.232 242 D C 0.702 177.052 176.300 0.083 0.000 1.128 242 D CA 2.213 56.256 54.000 0.072 0.000 0.859 242 D CB 0.040 40.838 40.800 -0.003 0.000 1.169 242 D HN 0.824 nan 8.370 nan 0.000 0.481 243 G N 2.639 111.473 108.800 0.057 0.000 2.198 243 G HA2 -0.236 3.715 3.960 -0.015 0.000 0.257 243 G HA3 -0.236 3.715 3.960 -0.015 0.000 0.257 243 G C 0.255 175.226 174.900 0.119 0.000 1.042 243 G CA 0.345 45.482 45.100 0.062 0.000 0.791 243 G HN 0.551 nan 8.290 nan 0.000 0.502 244 S N -0.681 115.156 115.700 0.228 0.000 2.592 244 S HA 0.670 5.131 4.470 -0.015 0.000 0.271 244 S C 0.590 175.260 174.600 0.117 0.000 1.326 244 S CA -0.321 57.986 58.200 0.178 0.000 1.024 244 S CB 1.391 64.760 63.200 0.281 0.000 0.921 244 S HN 0.435 nan 8.310 nan 0.000 0.527 245 L N 2.626 123.833 121.223 -0.028 0.000 2.329 245 L HA 0.600 4.930 4.340 -0.015 0.000 0.279 245 L C -0.877 176.103 176.870 0.183 0.000 1.014 245 L CA -0.537 54.349 54.840 0.078 0.000 0.814 245 L CB 1.122 43.213 42.059 0.053 0.000 1.257 245 L HN 0.525 nan 8.230 nan 0.000 0.424 246 I N 1.949 122.689 120.570 0.283 0.000 2.447 246 I HA 0.272 4.433 4.170 -0.015 0.000 0.287 246 I C -0.666 175.597 176.117 0.243 0.000 1.023 246 I CA -0.432 61.035 61.300 0.279 0.000 1.083 246 I CB 2.049 40.155 38.000 0.176 0.000 1.245 246 I HN 0.515 nan 8.210 nan 0.000 0.434 247 D N 7.281 127.790 120.400 0.181 0.000 2.329 247 D HA 0.269 4.900 4.640 -0.015 0.000 0.232 247 D C 0.304 176.597 176.300 -0.011 0.000 1.088 247 D CA -0.343 53.644 54.000 -0.021 0.000 0.835 247 D CB 1.701 42.295 40.800 -0.343 0.000 1.078 247 D HN 0.567 nan 8.370 nan 0.000 0.495 248 L N 3.476 124.700 121.223 0.001 0.000 2.612 248 L HA 0.121 4.452 4.340 -0.015 0.000 0.230 248 L C 0.770 177.621 176.870 -0.032 0.000 1.140 248 L CA -0.256 54.583 54.840 -0.002 0.000 0.896 248 L CB -0.418 41.647 42.059 0.010 0.000 1.065 248 L HN 0.681 nan 8.230 nan 0.000 0.447 249 C N 0.786 120.049 119.300 -0.062 0.000 2.969 249 C HA -0.035 4.416 4.460 -0.015 0.000 0.293 249 C C 1.262 176.218 174.990 -0.057 0.000 0.931 249 C CA -0.057 58.919 59.018 -0.071 0.000 2.660 249 C CB -1.718 25.988 27.740 -0.058 0.000 1.554 249 C HN 1.026 nan 8.230 nan 0.000 0.446 250 G N 2.202 110.966 108.800 -0.060 0.000 2.316 250 G HA2 0.468 4.419 3.960 -0.015 0.000 0.203 250 G HA3 0.468 4.419 3.960 -0.015 0.000 0.203 250 G C 0.294 175.171 174.900 -0.038 0.000 0.999 250 G CA 0.942 46.014 45.100 -0.048 0.000 0.649 250 G HN 3.001 nan 8.290 nan 0.000 0.489 251 A N -0.675 122.127 122.820 -0.030 0.000 2.549 251 A HA 0.854 5.165 4.320 -0.015 0.000 0.297 251 A C -0.549 177.046 177.584 0.018 0.000 1.061 251 A CA 0.446 52.480 52.037 -0.006 0.000 0.690 251 A CB 1.688 20.682 19.000 -0.009 0.000 1.287 251 A HN 0.747 nan 8.150 nan 0.000 0.402 252 T N 1.798 116.383 114.554 0.051 0.000 2.829 252 T HA 0.655 4.996 4.350 -0.015 0.000 0.280 252 T C -0.704 174.081 174.700 0.141 0.000 0.999 252 T CA -0.165 61.995 62.100 0.100 0.000 0.983 252 T CB 0.514 69.451 68.868 0.115 0.000 0.968 252 T HN 0.463 nan 8.240 nan 0.000 0.446 253 L N 3.205 124.536 121.223 0.180 0.000 2.362 253 L HA 0.642 4.973 4.340 -0.015 0.000 0.271 253 L C -1.021 175.978 176.870 0.215 0.000 1.002 253 L CA -1.243 53.724 54.840 0.212 0.000 0.818 253 L CB 1.934 44.145 42.059 0.252 0.000 1.298 253 L HN 0.363 nan 8.230 nan 0.000 0.420 254 L N 3.014 124.354 121.223 0.195 0.000 2.276 254 L HA 0.367 4.698 4.340 -0.015 0.000 0.286 254 L C -0.653 176.339 176.870 0.202 0.000 1.024 254 L CA 0.004 54.946 54.840 0.170 0.000 0.826 254 L CB 1.007 43.126 42.059 0.100 0.000 1.211 254 L HN 0.561 nan 8.230 nan 0.000 0.422 255 W N 7.089 128.420 121.300 0.052 0.000 2.272 255 W HA 0.383 5.035 4.660 -0.014 0.000 0.318 255 W C -0.790 175.742 176.519 0.023 0.000 1.255 255 W CA -0.658 56.710 57.345 0.037 0.000 1.200 255 W CB 0.973 30.458 29.460 0.043 0.000 1.170 255 W HN 0.471 nan 8.180 nan 0.000 0.549 256 R N 4.605 124.373 120.500 -1.220 0.000 2.500 256 R HA 0.251 4.582 4.340 -0.015 0.000 0.299 256 R C 0.415 176.057 176.300 -1.095 0.000 1.038 256 R CA -0.307 55.262 56.100 -0.886 0.000 0.903 256 R CB 0.949 30.970 30.300 -0.464 0.000 1.177 256 R HN 0.740 nan 8.270 nan 0.000 0.455 257 T N 0.678 114.846 114.554 -0.642 0.000 2.906 257 T HA 0.271 4.612 4.350 -0.015 0.000 0.320 257 T C 1.442 176.030 174.700 -0.187 0.000 1.088 257 T CA 0.584 62.526 62.100 -0.262 0.000 1.120 257 T CB 0.527 69.385 68.868 -0.018 0.000 1.000 257 T HN 0.506 nan 8.240 nan 0.000 0.550 258 A N 2.052 124.827 122.820 -0.075 0.000 1.841 258 A HA 0.117 4.428 4.320 -0.015 0.000 0.216 258 A C 2.495 180.108 177.584 0.048 0.000 1.199 258 A CA 2.528 54.535 52.037 -0.049 0.000 0.621 258 A CB -1.459 17.532 19.000 -0.014 0.000 0.835 258 A HN 1.073 nan 8.150 nan 0.000 0.445 259 D N -1.237 119.205 120.400 0.070 0.000 2.158 259 D HA 0.012 4.643 4.640 -0.015 0.000 0.197 259 D C 2.236 178.669 176.300 0.222 0.000 0.995 259 D CA 2.400 56.502 54.000 0.170 0.000 0.846 259 D CB -1.427 39.409 40.800 0.059 0.000 0.941 259 D HN 0.679 nan 8.370 nan 0.000 0.456 260 G N 0.467 109.300 108.800 0.055 0.000 2.672 260 G HA2 -0.197 3.754 3.960 -0.015 0.000 0.218 260 G HA3 -0.197 3.754 3.960 -0.015 0.000 0.218 260 G C 1.765 176.704 174.900 0.065 0.000 1.238 260 G CA 1.493 46.599 45.100 0.010 0.000 0.791 260 G HN 0.531 nan 8.290 nan 0.000 0.606 261 L N -0.702 120.532 121.223 0.018 0.000 2.127 261 L HA 0.080 4.410 4.340 -0.015 0.000 0.211 261 L C 2.470 179.381 176.870 0.068 0.000 1.089 261 L CA 0.871 55.715 54.840 0.006 0.000 0.757 261 L CB -0.603 41.426 42.059 -0.049 0.000 0.899 261 L HN 0.204 nan 8.230 nan 0.000 0.434 262 F N -0.960 119.010 119.950 0.035 0.000 2.494 262 F HA -0.185 4.333 4.527 -0.015 0.000 0.298 262 F C 1.975 177.712 175.800 -0.104 0.000 1.106 262 F CA 1.368 59.367 58.000 -0.002 0.000 1.452 262 F CB -0.039 38.978 39.000 0.029 0.000 1.085 262 F HN 0.213 nan 8.300 nan 0.000 0.569 263 H N -3.144 115.959 119.070 0.055 0.000 2.326 263 H HA 0.202 4.748 4.556 -0.015 0.000 0.272 263 H C 0.562 175.870 175.328 -0.034 0.000 0.949 263 H CA 0.996 57.053 56.048 0.015 0.000 1.175 263 H CB -0.116 29.677 29.762 0.053 0.000 1.462 263 H HN -0.079 nan 8.280 nan 0.000 0.514 264 T N 2.543 117.156 114.554 0.099 0.000 2.779 264 T HA 0.384 4.725 4.350 -0.015 0.000 0.280 264 T C -2.826 171.864 174.700 -0.015 0.000 0.987 264 T CA -2.357 59.756 62.100 0.022 0.000 0.966 264 T CB 0.847 69.728 68.868 0.022 0.000 0.933 264 T HN -0.121 nan 8.240 nan 0.000 0.442 265 P HA 0.192 nan 4.420 nan 0.000 0.269 265 P C 0.744 178.025 177.300 -0.033 0.000 1.209 265 P CA -0.249 62.823 63.100 -0.047 0.000 0.776 265 P CB 0.453 32.123 31.700 -0.051 0.000 0.876 266 T N -0.374 114.158 114.554 -0.036 0.000 3.072 266 T HA -0.109 4.232 4.350 -0.015 0.000 0.266 266 T C 2.108 176.799 174.700 -0.015 0.000 1.127 266 T CA 1.454 63.538 62.100 -0.027 0.000 1.107 266 T CB -0.606 68.242 68.868 -0.034 0.000 0.910 266 T HN 0.512 nan 8.240 nan 0.000 0.513 267 Q N 1.589 121.379 119.800 -0.017 0.000 2.124 267 Q HA -0.089 4.242 4.340 -0.015 0.000 0.202 267 Q C 2.493 178.488 176.000 -0.007 0.000 0.977 267 Q CA 2.158 57.955 55.803 -0.010 0.000 0.850 267 Q CB -1.437 27.292 28.738 -0.014 0.000 0.901 267 Q HN 0.767 nan 8.270 nan 0.000 0.429 268 K N -0.255 120.139 120.400 -0.010 0.000 2.283 268 K HA -0.019 4.292 4.320 -0.015 0.000 0.202 268 K C 1.985 178.584 176.600 -0.002 0.000 1.048 268 K CA 1.817 58.100 56.287 -0.006 0.000 0.948 268 K CB -1.564 30.931 32.500 -0.008 0.000 0.742 268 K HN 1.173 nan 8.250 nan 0.000 0.458 269 H N -1.221 117.848 119.070 -0.001 0.000 2.533 269 H HA 0.573 5.120 4.556 -0.015 0.000 0.271 269 H C 2.379 177.713 175.328 0.010 0.000 1.000 269 H CA 1.000 57.050 56.048 0.003 0.000 1.149 269 H CB -0.987 28.776 29.762 0.001 0.000 1.375 269 H HN 0.600 nan 8.280 nan 0.000 0.582 270 I N 0.877 121.452 120.570 0.009 0.000 2.163 270 I HA -0.054 4.107 4.170 -0.015 0.000 0.243 270 I C 2.518 178.646 176.117 0.018 0.000 1.085 270 I CA 2.974 64.283 61.300 0.015 0.000 1.347 270 I CB -1.724 36.283 38.000 0.012 0.000 1.044 270 I HN 0.774 nan 8.210 nan 0.000 0.408 271 E N 0.530 120.739 120.200 0.015 0.000 2.047 271 E HA -0.011 4.330 4.350 -0.015 0.000 0.191 271 E C 2.576 179.187 176.600 0.020 0.000 0.987 271 E CA 2.211 58.620 56.400 0.016 0.000 0.799 271 E CB -1.296 28.411 29.700 0.012 0.000 0.752 271 E HN 1.409 nan 8.360 nan 0.000 0.449 272 A N 0.629 123.460 122.820 0.017 0.000 1.883 272 A HA 0.147 4.458 4.320 -0.015 0.000 0.217 272 A C 2.865 180.466 177.584 0.027 0.000 1.186 272 A CA 3.297 55.345 52.037 0.018 0.000 0.624 272 A CB -1.157 17.850 19.000 0.012 0.000 0.822 272 A HN 1.335 nan 8.150 nan 0.000 0.444 273 L N -0.998 120.244 121.223 0.031 0.000 2.127 273 L HA -0.021 4.310 4.340 -0.015 0.000 0.211 273 L C 2.993 179.896 176.870 0.055 0.000 1.089 273 L CA 3.262 58.130 54.840 0.046 0.000 0.757 273 L CB -2.484 39.602 42.059 0.046 0.000 0.899 273 L HN 0.764 nan 8.230 nan 0.000 0.434 274 R N -0.846 119.681 120.500 0.044 0.000 2.093 274 R HA 0.105 4.436 4.340 -0.015 0.000 0.224 274 R C 2.396 178.723 176.300 0.045 0.000 1.101 274 R CA 2.362 58.489 56.100 0.044 0.000 0.979 274 R CB -1.594 28.726 30.300 0.034 0.000 0.877 274 R HN 1.003 nan 8.270 nan 0.000 0.441 275 Q N -0.439 119.384 119.800 0.039 0.000 2.167 275 Q HA -0.010 4.321 4.340 -0.015 0.000 0.202 275 Q C 2.275 178.305 176.000 0.049 0.000 0.970 275 Q CA 2.187 58.012 55.803 0.037 0.000 0.855 275 Q CB -0.905 27.850 28.738 0.027 0.000 0.911 275 Q HN 0.872 nan 8.270 nan 0.000 0.438 276 E N -0.275 119.958 120.200 0.055 0.000 2.190 276 E HA 0.274 4.615 4.350 -0.015 0.000 0.191 276 E C 2.185 178.863 176.600 0.130 0.000 0.978 276 E CA 1.233 57.676 56.400 0.070 0.000 0.839 276 E CB -0.967 28.758 29.700 0.042 0.000 0.787 276 E HN 1.261 nan 8.360 nan 0.000 0.473 277 I N 1.218 121.863 120.570 0.125 0.000 2.850 277 I HA 0.114 4.275 4.170 -0.015 0.000 0.266 277 I C 2.176 178.364 176.117 0.118 0.000 1.257 277 I CA 1.817 63.205 61.300 0.147 0.000 1.465 277 I CB -2.352 35.712 38.000 0.107 0.000 1.091 277 I HN 0.622 nan 8.210 nan 0.000 0.467 278 N N 0.397 119.155 118.700 0.097 0.000 2.652 278 N HA 0.573 5.304 4.740 -0.015 0.000 0.259 278 N C 1.304 176.874 175.510 0.100 0.000 1.240 278 N CA 0.894 53.991 53.050 0.078 0.000 0.951 278 N CB -0.291 38.230 38.487 0.056 0.000 1.281 278 N HN 1.037 nan 8.380 nan 0.000 0.507 279 A N -0.516 122.397 122.820 0.156 0.000 1.988 279 A HA 0.793 5.104 4.320 -0.015 0.000 0.198 279 A C 1.562 179.222 177.584 0.127 0.000 1.507 279 A CA 1.275 53.435 52.037 0.205 0.000 0.901 279 A CB -0.412 18.831 19.000 0.405 0.000 1.007 279 A HN 1.942 nan 8.150 nan 0.000 0.502 280 A N 0.000 122.858 122.820 0.064 0.000 2.254 280 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 280 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 280 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486