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 1f3j_1_B DATA FIRST_RESID 4 DATA SEQUENCE ERHFVHQFKG EcYFTNGTQR IRLVTRYIYN REEYLRFDSD VGEYRAVTEL DATA SEQUENCE GRHSAEYYNK QXXYLERTRA ELDTAcRHNY ETEVPTSLRR LEQPNVAISL DATA SEQUENCE SRTEALNHHN TLVcSVTDFY PAKIKVRWFR NGQEETVGVS STQLIRNGDW DATA SEQUENCE TFQVLVMLEM TPHQGEVYTc HVEHPSLKSP ITVEWRAQ 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.464 176.600 -0.227 0.000 1.382 4 E CA 0.000 56.332 56.400 -0.113 0.000 0.976 4 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 5 R N 2.415 122.695 120.500 -0.367 0.000 2.340 5 R HA 0.429 4.770 4.340 0.001 0.000 0.300 5 R C -0.182 175.625 176.300 -0.821 0.000 1.069 5 R CA -0.190 55.627 56.100 -0.472 0.000 0.984 5 R CB 0.645 30.754 30.300 -0.319 0.000 1.003 5 R HN 0.347 nan 8.270 nan 0.000 0.459 6 H N 2.318 121.026 119.070 -0.604 0.000 2.996 6 H HA 0.375 4.931 4.556 0.001 0.000 0.368 6 H C -1.186 173.639 175.328 -0.838 0.000 1.185 6 H CA -0.539 55.188 56.048 -0.535 0.000 1.160 6 H CB 1.584 31.199 29.762 -0.246 0.000 1.820 6 H HN 0.346 nan 8.280 nan 0.000 0.547 7 F N 0.696 120.745 119.950 0.166 0.000 2.561 7 F HA 0.489 5.017 4.527 0.001 0.000 0.313 7 F C -0.266 175.573 175.800 0.066 0.000 1.126 7 F CA -0.715 57.338 58.000 0.089 0.000 0.918 7 F CB 1.875 40.982 39.000 0.178 0.000 1.199 7 F HN 0.082 nan 8.300 nan 0.000 0.444 8 V N 2.604 122.589 119.914 0.118 0.000 2.876 8 V HA 0.525 4.646 4.120 0.001 0.000 0.312 8 V C -1.211 174.953 176.094 0.117 0.000 1.085 8 V CA -0.695 61.663 62.300 0.097 0.000 0.945 8 V CB 2.329 34.159 31.823 0.012 0.000 1.017 8 V HN 0.805 nan 8.190 nan 0.000 0.428 9 H N 3.078 122.238 119.070 0.150 0.000 2.771 9 H HA 0.621 5.177 4.556 0.001 0.000 0.361 9 H C -1.339 174.102 175.328 0.188 0.000 1.108 9 H CA -0.427 55.768 56.048 0.245 0.000 1.201 9 H CB 2.480 32.460 29.762 0.363 0.000 1.681 9 H HN 0.777 nan 8.280 nan 0.000 0.534 10 Q N 2.532 122.498 119.800 0.276 0.000 2.458 10 Q HA 0.412 4.753 4.340 0.001 0.000 0.282 10 Q C -1.502 174.679 176.000 0.300 0.000 1.106 10 Q CA -1.131 54.821 55.803 0.249 0.000 0.814 10 Q CB 3.201 31.981 28.738 0.070 0.000 1.425 10 Q HN 0.406 nan 8.270 nan 0.000 0.437 11 F N 0.854 120.828 119.950 0.041 0.000 2.585 11 F HA 0.466 4.994 4.527 0.001 0.000 0.319 11 F C -1.599 174.124 175.800 -0.129 0.000 1.165 11 F CA -0.519 57.403 58.000 -0.130 0.000 0.949 11 F CB 1.243 40.150 39.000 -0.154 0.000 1.218 11 F HN 0.272 nan 8.300 nan 0.000 0.453 12 K N 4.483 124.269 120.400 -1.022 0.000 2.292 12 K HA 0.704 5.025 4.320 0.001 0.000 0.257 12 K C -0.452 175.558 176.600 -0.983 0.000 0.940 12 K CA -1.109 54.705 56.287 -0.788 0.000 0.811 12 K CB 2.192 34.475 32.500 -0.361 0.000 1.120 12 K HN 0.816 nan 8.250 nan 0.000 0.428 13 G N 2.874 111.288 108.800 -0.644 0.000 2.533 13 G HA2 0.313 4.273 3.960 0.001 0.000 0.310 13 G HA3 0.313 4.273 3.960 0.001 0.000 0.310 13 G C -0.879 173.947 174.900 -0.124 0.000 1.266 13 G CA -0.493 44.404 45.100 -0.338 0.000 0.967 13 G HN 0.576 nan 8.290 nan 0.000 0.493 14 E N 1.177 121.346 120.200 -0.050 0.000 2.199 14 E HA 0.442 4.792 4.350 0.001 0.000 0.269 14 E C -1.009 175.619 176.600 0.047 0.000 0.899 14 E CA -0.731 55.665 56.400 -0.007 0.000 0.772 14 E CB 2.269 32.005 29.700 0.061 0.000 1.155 14 E HN 0.304 nan 8.360 nan 0.000 0.408 15 c N 2.953 121.541 118.600 -0.019 0.000 2.281 15 c HA 0.382 4.952 4.570 0.001 0.000 0.323 15 c C -0.820 173.152 174.090 -0.197 0.000 1.270 15 c CA -0.694 55.601 56.329 -0.057 0.000 1.559 15 c CB -0.870 41.706 42.510 0.111 0.000 2.239 15 c HN 0.685 nan 8.230 nan 0.000 0.488 16 Y N 2.542 122.654 120.300 -0.314 0.000 2.331 16 Y HA 0.639 5.189 4.550 0.001 0.000 0.338 16 Y C -0.103 175.591 175.900 -0.344 0.000 0.992 16 Y CA -0.465 57.554 58.100 -0.135 0.000 1.121 16 Y CB 0.795 39.214 38.460 -0.068 0.000 1.184 16 Y HN 0.545 nan 8.280 nan 0.000 0.469 17 F N 0.858 120.873 119.950 0.109 0.000 2.529 17 F HA 0.579 5.106 4.527 0.001 0.000 0.320 17 F C -0.178 175.640 175.800 0.030 0.000 1.118 17 F CA -1.185 56.817 58.000 0.003 0.000 0.915 17 F CB 1.927 40.855 39.000 -0.120 0.000 1.161 17 F HN 0.203 nan 8.300 nan 0.000 0.445 18 T N 2.253 116.901 114.554 0.157 0.000 2.812 18 T HA 0.337 4.687 4.350 0.001 0.000 0.282 18 T C -0.503 174.237 174.700 0.067 0.000 0.990 18 T CA -0.848 61.316 62.100 0.107 0.000 0.960 18 T CB 1.049 69.958 68.868 0.068 0.000 0.948 18 T HN 0.692 nan 8.240 nan 0.000 0.438 19 N N 2.498 121.240 118.700 0.071 0.000 2.610 19 N HA -0.169 4.571 4.740 0.001 0.000 0.271 19 N C 0.767 176.304 175.510 0.044 0.000 1.146 19 N CA 1.949 55.032 53.050 0.056 0.000 0.711 19 N CB -1.291 37.217 38.487 0.035 0.000 0.883 19 N HN 1.394 nan 8.380 nan 0.000 0.548 20 G N 1.469 110.317 108.800 0.080 0.000 2.583 20 G HA2 -0.363 3.597 3.960 0.001 0.000 0.292 20 G HA3 -0.363 3.597 3.960 0.001 0.000 0.292 20 G C 0.789 175.513 174.900 -0.293 0.000 1.203 20 G CA 1.583 46.702 45.100 0.032 0.000 0.987 20 G HN 1.765 nan 8.290 nan 0.000 0.554 21 T N -2.302 112.108 114.554 -0.239 0.000 3.134 21 T HA 0.435 4.786 4.350 0.001 0.000 0.260 21 T C 1.332 175.990 174.700 -0.069 0.000 1.027 21 T CA 1.218 63.197 62.100 -0.203 0.000 0.913 21 T CB 0.684 69.474 68.868 -0.130 0.000 1.046 21 T HN 0.647 nan 8.240 nan 0.000 0.553 22 Q N 1.766 121.542 119.800 -0.039 0.000 2.292 22 Q HA 0.226 4.567 4.340 0.001 0.000 0.247 22 Q C -0.141 175.849 176.000 -0.017 0.000 0.911 22 Q CA -0.171 55.624 55.803 -0.014 0.000 0.948 22 Q CB -0.173 28.566 28.738 0.002 0.000 1.093 22 Q HN 0.508 nan 8.270 nan 0.000 0.428 23 R N 0.339 120.819 120.500 -0.033 0.000 2.934 23 R HA 0.136 4.477 4.340 0.001 0.000 0.291 23 R C -2.074 174.180 176.300 -0.077 0.000 0.773 23 R CA -0.115 55.963 56.100 -0.038 0.000 0.894 23 R CB -0.269 30.023 30.300 -0.015 0.000 1.464 23 R HN 0.194 nan 8.270 nan 0.000 0.363 24 I N 3.378 123.877 120.570 -0.119 0.000 2.474 24 I HA 0.536 4.706 4.170 0.001 0.000 0.294 24 I C -0.136 175.882 176.117 -0.166 0.000 1.005 24 I CA -0.899 60.256 61.300 -0.242 0.000 1.113 24 I CB 2.053 39.881 38.000 -0.286 0.000 1.289 24 I HN 0.407 nan 8.210 nan 0.000 0.436 25 R N 5.473 125.870 120.500 -0.172 0.000 2.621 25 R HA 0.711 5.051 4.340 0.001 0.000 0.292 25 R C -1.980 174.317 176.300 -0.005 0.000 0.969 25 R CA -0.761 55.297 56.100 -0.069 0.000 0.887 25 R CB 1.990 32.243 30.300 -0.079 0.000 1.180 25 R HN 0.515 nan 8.270 nan 0.000 0.450 26 L N 4.507 125.763 121.223 0.055 0.000 2.362 26 L HA 0.614 4.955 4.340 0.001 0.000 0.275 26 L C -1.768 175.220 176.870 0.196 0.000 0.998 26 L CA -0.539 54.376 54.840 0.126 0.000 0.820 26 L CB 2.204 44.334 42.059 0.119 0.000 1.270 26 L HN 0.406 nan 8.230 nan 0.000 0.415 27 V N 3.032 123.055 119.914 0.182 0.000 2.686 27 V HA 0.736 4.856 4.120 0.001 0.000 0.306 27 V C -0.392 175.758 176.094 0.094 0.000 1.065 27 V CA -0.225 62.166 62.300 0.152 0.000 0.894 27 V CB 2.223 34.095 31.823 0.082 0.000 1.004 27 V HN 0.897 nan 8.190 nan 0.000 0.424 28 T N 2.121 116.739 114.554 0.106 0.000 2.876 28 T HA 0.832 5.182 4.350 0.001 0.000 0.289 28 T C -0.706 173.996 174.700 0.003 0.000 1.014 28 T CA -0.977 61.112 62.100 -0.019 0.000 0.986 28 T CB 2.024 71.008 68.868 0.193 0.000 1.021 28 T HN 0.621 nan 8.240 nan 0.000 0.458 29 R N 1.232 121.596 120.500 -0.227 0.000 2.686 29 R HA 0.553 4.893 4.340 0.001 0.000 0.286 29 R C -1.613 174.546 176.300 -0.235 0.000 0.969 29 R CA -0.898 55.132 56.100 -0.116 0.000 0.898 29 R CB 1.857 32.078 30.300 -0.130 0.000 1.183 29 R HN 0.622 nan 8.270 nan 0.000 0.456 30 Y N 2.150 122.363 120.300 -0.145 0.000 2.328 30 Y HA 0.467 5.018 4.550 0.001 0.000 0.333 30 Y C -0.267 175.310 175.900 -0.538 0.000 0.958 30 Y CA -0.704 57.291 58.100 -0.176 0.000 1.167 30 Y CB 1.269 39.560 38.460 -0.281 0.000 1.151 30 Y HN 0.354 nan 8.280 nan 0.000 0.470 31 I N 3.741 124.176 120.570 -0.226 0.000 2.509 31 I HA 0.253 4.424 4.170 0.001 0.000 0.293 31 I C -1.248 174.724 176.117 -0.243 0.000 1.020 31 I CA -1.016 60.182 61.300 -0.170 0.000 1.088 31 I CB 1.592 39.539 38.000 -0.089 0.000 1.267 31 I HN 0.416 nan 8.210 nan 0.000 0.430 32 Y N 7.451 127.731 120.300 -0.033 0.000 2.342 32 Y HA 0.409 4.960 4.550 0.001 0.000 0.338 32 Y C 0.719 176.660 175.900 0.068 0.000 0.965 32 Y CA -0.420 57.686 58.100 0.009 0.000 1.159 32 Y CB 0.239 38.776 38.460 0.128 0.000 1.157 32 Y HN 0.769 nan 8.280 nan 0.000 0.486 33 N N 3.203 121.667 118.700 -0.393 0.000 1.911 33 N HA -0.343 4.398 4.740 0.001 0.000 0.160 33 N C -0.009 175.441 175.510 -0.101 0.000 0.585 33 N CA 2.174 55.056 53.050 -0.281 0.000 1.293 33 N CB -0.671 37.618 38.487 -0.329 0.000 1.355 33 N HN 0.807 nan 8.380 nan 0.000 0.425 34 R N 1.702 122.173 120.500 -0.049 0.000 2.662 34 R HA 0.285 4.626 4.340 0.001 0.000 0.396 34 R C -0.375 175.941 176.300 0.028 0.000 1.096 34 R CA -0.108 55.985 56.100 -0.011 0.000 1.081 34 R CB 0.720 31.014 30.300 -0.010 0.000 1.382 34 R HN 0.396 nan 8.270 nan 0.000 0.580 35 E N 2.145 122.389 120.200 0.073 0.000 2.114 35 E HA 0.074 4.425 4.350 0.001 0.000 0.266 35 E C -1.069 175.625 176.600 0.157 0.000 0.896 35 E CA -0.321 56.157 56.400 0.130 0.000 0.750 35 E CB 1.147 30.966 29.700 0.198 0.000 1.121 35 E HN 0.098 nan 8.360 nan 0.000 0.413 36 E N 4.815 125.064 120.200 0.082 0.000 2.070 36 E HA 0.019 4.369 4.350 0.001 0.000 0.282 36 E C -0.142 176.507 176.600 0.081 0.000 1.104 36 E CA -0.145 56.263 56.400 0.014 0.000 0.876 36 E CB 0.355 30.047 29.700 -0.014 0.000 1.055 36 E HN 0.665 nan 8.360 nan 0.000 0.401 37 Y N 3.617 123.970 120.300 0.089 0.000 2.441 37 Y HA 0.233 4.783 4.550 0.001 0.000 0.288 37 Y C 0.051 175.993 175.900 0.071 0.000 1.118 37 Y CA -0.555 57.588 58.100 0.073 0.000 1.215 37 Y CB 0.235 38.737 38.460 0.070 0.000 1.118 37 Y HN 0.354 nan 8.280 nan 0.000 0.547 38 L N 1.454 122.572 121.223 -0.175 0.000 2.319 38 L HA 0.691 5.031 4.340 0.001 0.000 0.267 38 L C -0.761 176.142 176.870 0.055 0.000 1.011 38 L CA -1.739 53.089 54.840 -0.021 0.000 0.818 38 L CB 2.017 43.985 42.059 -0.152 0.000 1.316 38 L HN 0.333 nan 8.230 nan 0.000 0.432 39 R N 2.873 123.469 120.500 0.160 0.000 2.634 39 R HA 0.384 4.724 4.340 0.001 0.000 0.263 39 R C -2.379 173.985 176.300 0.108 0.000 1.060 39 R CA -0.598 55.598 56.100 0.160 0.000 0.898 39 R CB 1.302 31.632 30.300 0.051 0.000 1.253 39 R HN 0.609 nan 8.270 nan 0.000 0.461 40 F N 3.415 123.299 119.950 -0.109 0.000 2.493 40 F HA 0.457 4.985 4.527 0.001 0.000 0.329 40 F C -1.283 174.420 175.800 -0.162 0.000 1.126 40 F CA -0.650 57.168 58.000 -0.304 0.000 0.937 40 F CB 1.579 40.181 39.000 -0.664 0.000 1.146 40 F HN 0.436 nan 8.300 nan 0.000 0.442 41 D N 3.553 123.505 120.400 -0.747 0.000 2.696 41 D HA 0.239 4.879 4.640 0.001 0.000 0.251 41 D C 0.327 176.287 176.300 -0.567 0.000 1.188 41 D CA -0.264 53.484 54.000 -0.420 0.000 0.876 41 D CB 2.351 42.989 40.800 -0.269 0.000 1.334 41 D HN 0.554 nan 8.370 nan 0.000 0.540 42 S N 2.942 118.533 115.700 -0.181 0.000 2.372 42 S HA -0.224 4.247 4.470 0.001 0.000 0.227 42 S C 1.108 175.623 174.600 -0.142 0.000 1.044 42 S CA 1.496 59.656 58.200 -0.066 0.000 1.050 42 S CB -0.153 63.071 63.200 0.041 0.000 0.901 42 S HN 0.597 nan 8.310 nan 0.000 0.447 43 D N 0.933 121.248 120.400 -0.142 0.000 2.104 43 D HA -0.076 4.565 4.640 0.001 0.000 0.194 43 D C 1.968 178.179 176.300 -0.149 0.000 0.994 43 D CA 0.928 54.853 54.000 -0.125 0.000 0.830 43 D CB -0.497 40.230 40.800 -0.123 0.000 0.959 43 D HN 0.212 nan 8.370 nan 0.000 0.452 44 V N -0.941 118.844 119.914 -0.216 0.000 2.221 44 V HA 0.074 4.194 4.120 0.001 0.000 0.240 44 V C 2.155 178.112 176.094 -0.228 0.000 1.041 44 V CA 2.145 64.313 62.300 -0.220 0.000 0.991 44 V CB -0.751 30.904 31.823 -0.279 0.000 0.634 44 V HN 0.492 nan 8.190 nan 0.000 0.450 45 G N -0.147 108.421 108.800 -0.387 0.000 2.905 45 G HA2 -0.105 3.856 3.960 0.001 0.000 0.196 45 G HA3 -0.105 3.856 3.960 0.001 0.000 0.196 45 G C 0.147 174.872 174.900 -0.292 0.000 1.044 45 G CA 0.165 45.099 45.100 -0.276 0.000 0.778 45 G HN 0.684 nan 8.290 nan 0.000 0.474 46 E N -0.272 119.750 120.200 -0.297 0.000 2.378 46 E HA 0.697 5.047 4.350 0.001 0.000 0.265 46 E C -0.934 175.607 176.600 -0.098 0.000 0.932 46 E CA -1.318 55.046 56.400 -0.060 0.000 0.795 46 E CB 1.437 31.179 29.700 0.071 0.000 1.296 46 E HN 0.152 nan 8.360 nan 0.000 0.438 47 Y N 0.488 120.891 120.300 0.172 0.000 2.457 47 Y HA 0.212 4.762 4.550 0.001 0.000 0.341 47 Y C 0.610 176.549 175.900 0.066 0.000 1.240 47 Y CA 0.291 58.501 58.100 0.183 0.000 1.437 47 Y CB 0.662 39.280 38.460 0.263 0.000 1.328 47 Y HN 0.239 nan 8.280 nan 0.000 0.588 48 R N 0.833 121.444 120.500 0.185 0.000 2.774 48 R HA 0.667 5.008 4.340 0.001 0.000 0.272 48 R C -1.251 175.110 176.300 0.102 0.000 1.000 48 R CA -1.355 54.804 56.100 0.100 0.000 0.906 48 R CB 1.722 32.035 30.300 0.023 0.000 1.227 48 R HN 0.676 nan 8.270 nan 0.000 0.468 49 A N 1.154 124.021 122.820 0.078 0.000 2.328 49 A HA 0.448 4.769 4.320 0.001 0.000 0.284 49 A C 0.777 178.401 177.584 0.066 0.000 1.160 49 A CA -0.471 51.617 52.037 0.085 0.000 0.818 49 A CB 0.586 19.618 19.000 0.052 0.000 1.087 49 A HN 0.422 nan 8.150 nan 0.000 0.504 50 V N 1.855 121.821 119.914 0.087 0.000 3.085 50 V HA 0.071 4.192 4.120 0.001 0.000 0.245 50 V C 1.447 177.583 176.094 0.069 0.000 1.114 50 V CA 1.709 64.047 62.300 0.062 0.000 1.108 50 V CB -0.809 31.047 31.823 0.056 0.000 0.798 50 V HN 1.056 nan 8.190 nan 0.000 0.471 51 T N -3.601 111.015 114.554 0.104 0.000 2.572 51 T HA 0.379 4.729 4.350 0.001 0.000 0.244 51 T C 0.800 175.537 174.700 0.063 0.000 0.860 51 T CA -0.304 61.848 62.100 0.087 0.000 1.125 51 T CB 1.763 70.703 68.868 0.120 0.000 1.491 51 T HN -0.068 nan 8.240 nan 0.000 0.532 52 E N 0.501 120.727 120.200 0.043 0.000 2.024 52 E HA 0.169 4.519 4.350 0.001 0.000 0.190 52 E C 2.271 178.859 176.600 -0.020 0.000 0.974 52 E CA 0.810 57.212 56.400 0.003 0.000 0.810 52 E CB -0.888 28.811 29.700 -0.003 0.000 0.775 52 E HN 0.596 nan 8.360 nan 0.000 0.453 53 L N 0.451 121.647 121.223 -0.045 0.000 2.302 53 L HA -0.214 4.126 4.340 0.001 0.000 0.218 53 L C 2.021 178.780 176.870 -0.185 0.000 1.100 53 L CA 1.428 56.161 54.840 -0.178 0.000 0.774 53 L CB -0.583 41.283 42.059 -0.321 0.000 0.896 53 L HN 0.176 nan 8.230 nan 0.000 0.439 54 G N -1.177 107.636 108.800 0.022 0.000 3.126 54 G HA2 -0.015 3.946 3.960 0.001 0.000 0.224 54 G HA3 -0.015 3.946 3.960 0.001 0.000 0.224 54 G C 1.439 176.380 174.900 0.069 0.000 1.142 54 G CA 0.064 45.263 45.100 0.165 0.000 0.759 54 G HN 0.235 nan 8.290 nan 0.000 0.550 55 R N 0.260 120.744 120.500 -0.026 0.000 2.143 55 R HA -0.244 4.097 4.340 0.001 0.000 0.239 55 R C 1.881 178.071 176.300 -0.183 0.000 1.126 55 R CA 2.385 58.396 56.100 -0.149 0.000 0.927 55 R CB -0.499 29.629 30.300 -0.287 0.000 0.860 55 R HN 0.495 nan 8.270 nan 0.000 0.433 56 H N -0.777 118.312 119.070 0.033 0.000 2.544 56 H HA 0.213 4.769 4.556 0.001 0.000 0.269 56 H C 2.114 177.493 175.328 0.086 0.000 0.970 56 H CA 0.716 56.791 56.048 0.044 0.000 1.219 56 H CB 0.462 30.229 29.762 0.007 0.000 1.421 56 H HN 0.224 nan 8.280 nan 0.000 0.555 57 S N 0.577 116.384 115.700 0.178 0.000 2.400 57 S HA -0.241 4.230 4.470 0.001 0.000 0.232 57 S C 2.389 177.143 174.600 0.256 0.000 1.025 57 S CA 0.879 59.211 58.200 0.219 0.000 0.993 57 S CB -0.261 63.040 63.200 0.169 0.000 0.808 57 S HN 0.594 nan 8.310 nan 0.000 0.478 58 A N 1.715 124.640 122.820 0.174 0.000 1.834 58 A HA -0.203 4.117 4.320 0.001 0.000 0.216 58 A C 2.014 179.731 177.584 0.221 0.000 1.203 58 A CA 1.796 53.942 52.037 0.182 0.000 0.621 58 A CB -0.984 18.103 19.000 0.145 0.000 0.841 58 A HN 0.572 nan 8.150 nan 0.000 0.446 59 E N -1.758 118.557 120.200 0.192 0.000 2.208 59 E HA -0.298 4.053 4.350 0.001 0.000 0.202 59 E C 1.748 178.455 176.600 0.178 0.000 1.014 59 E CA 2.007 58.510 56.400 0.172 0.000 0.819 59 E CB -0.291 29.513 29.700 0.174 0.000 0.735 59 E HN 0.749 nan 8.360 nan 0.000 0.469 60 Y N -0.361 119.984 120.300 0.075 0.000 2.176 60 Y HA -0.175 4.375 4.550 0.001 0.000 0.291 60 Y C 1.796 177.614 175.900 -0.136 0.000 1.122 60 Y CA 1.606 59.694 58.100 -0.020 0.000 1.128 60 Y CB -0.618 37.851 38.460 0.014 0.000 1.005 60 Y HN 0.029 nan 8.280 nan 0.000 0.509 61 Y N 1.177 121.341 120.300 -0.225 0.000 2.256 61 Y HA -0.260 4.290 4.550 0.001 0.000 0.288 61 Y C 2.292 177.991 175.900 -0.335 0.000 1.155 61 Y CA 1.717 59.532 58.100 -0.475 0.000 1.203 61 Y CB -0.597 37.383 38.460 -0.800 0.000 0.980 61 Y HN 0.286 nan 8.280 nan 0.000 0.530 62 N N -0.036 118.690 118.700 0.044 0.000 2.109 62 N HA -0.157 4.584 4.740 0.001 0.000 0.188 62 N C 1.952 177.437 175.510 -0.042 0.000 1.034 62 N CA 1.136 54.265 53.050 0.132 0.000 0.846 62 N CB -0.499 38.093 38.487 0.175 0.000 1.010 62 N HN 0.303 nan 8.380 nan 0.000 0.425 63 K N 0.579 120.909 120.400 -0.118 0.000 2.113 63 K HA -0.137 4.184 4.320 0.001 0.000 0.208 63 K C 0.616 177.023 176.600 -0.321 0.000 1.047 63 K CA 1.203 57.387 56.287 -0.171 0.000 0.928 63 K CB 0.246 32.653 32.500 -0.155 0.000 0.716 63 K HN 0.136 nan 8.250 nan 0.000 0.446 68 L N 1.984 123.388 121.223 0.303 0.000 2.113 68 L HA -0.353 3.987 4.340 0.001 0.000 0.237 68 L C 2.359 179.368 176.870 0.231 0.000 1.113 68 L CA 2.978 58.029 54.840 0.352 0.000 0.837 68 L CB -0.759 41.455 42.059 0.258 0.000 0.929 68 L HN 0.427 nan 8.230 nan 0.000 0.449 69 E N -0.125 120.160 120.200 0.142 0.000 2.012 69 E HA -0.275 4.076 4.350 0.001 0.000 0.211 69 E C 2.295 178.947 176.600 0.086 0.000 1.029 69 E CA 2.270 58.729 56.400 0.099 0.000 0.867 69 E CB -0.568 29.169 29.700 0.060 0.000 0.790 69 E HN 0.458 nan 8.360 nan 0.000 0.482 70 R N -0.625 119.923 120.500 0.079 0.000 2.159 70 R HA -0.228 4.112 4.340 0.001 0.000 0.249 70 R C 2.550 178.865 176.300 0.026 0.000 1.136 70 R CA 2.498 58.632 56.100 0.056 0.000 0.951 70 R CB -1.108 29.234 30.300 0.072 0.000 0.876 70 R HN 0.381 nan 8.270 nan 0.000 0.440 71 T N 0.420 114.997 114.554 0.038 0.000 2.580 71 T HA -0.201 4.150 4.350 0.001 0.000 0.265 71 T C 1.700 176.252 174.700 -0.248 0.000 1.063 71 T CA 1.692 63.705 62.100 -0.144 0.000 1.170 71 T CB -0.318 68.438 68.868 -0.186 0.000 0.863 71 T HN 0.367 nan 8.240 nan 0.000 0.418 72 R N 1.090 121.538 120.500 -0.087 0.000 2.226 72 R HA -0.074 4.267 4.340 0.001 0.000 0.246 72 R C 2.464 178.785 176.300 0.036 0.000 1.161 72 R CA 1.184 57.330 56.100 0.075 0.000 0.997 72 R CB -0.389 30.020 30.300 0.182 0.000 0.870 72 R HN 0.411 nan 8.270 nan 0.000 0.465 73 A N 0.616 123.440 122.820 0.007 0.000 2.132 73 A HA -0.029 4.291 4.320 0.001 0.000 0.213 73 A C 1.574 179.159 177.584 0.003 0.000 1.154 73 A CA 0.316 52.361 52.037 0.015 0.000 0.753 73 A CB 0.091 19.102 19.000 0.018 0.000 0.826 73 A HN 0.240 nan 8.150 nan 0.000 0.469 74 E N -0.252 119.932 120.200 -0.027 0.000 2.409 74 E HA -0.076 4.275 4.350 0.001 0.000 0.198 74 E C 1.601 178.208 176.600 0.011 0.000 1.024 74 E CA 0.255 56.647 56.400 -0.013 0.000 0.861 74 E CB -0.197 29.481 29.700 -0.035 0.000 0.788 74 E HN 0.645 nan 8.360 nan 0.000 0.521 75 L N 0.787 122.014 121.223 0.006 0.000 2.261 75 L HA -0.214 4.126 4.340 0.001 0.000 0.216 75 L C 1.267 178.163 176.870 0.043 0.000 1.114 75 L CA 1.194 56.048 54.840 0.024 0.000 0.777 75 L CB 0.142 42.225 42.059 0.039 0.000 0.910 75 L HN 0.117 nan 8.230 nan 0.000 0.440 76 D N -2.175 118.258 120.400 0.056 0.000 2.856 76 D HA -0.065 4.575 4.640 0.001 0.000 0.283 76 D C 2.015 178.383 176.300 0.112 0.000 1.051 76 D CA 1.437 55.487 54.000 0.084 0.000 0.965 76 D CB -0.154 40.685 40.800 0.064 0.000 1.201 76 D HN 0.308 nan 8.370 nan 0.000 0.474 77 T N -0.124 114.465 114.554 0.058 0.000 2.849 77 T HA -0.059 4.292 4.350 0.001 0.000 0.270 77 T C 1.742 176.474 174.700 0.053 0.000 1.066 77 T CA 1.636 63.740 62.100 0.008 0.000 1.130 77 T CB 0.054 68.907 68.868 -0.025 0.000 0.864 77 T HN 0.095 nan 8.240 nan 0.000 0.481 78 A N -0.179 122.707 122.820 0.110 0.000 2.042 78 A HA 0.378 4.699 4.320 0.001 0.000 0.207 78 A C 2.627 180.346 177.584 0.226 0.000 1.598 78 A CA 0.492 52.624 52.037 0.159 0.000 0.818 78 A CB -0.682 18.383 19.000 0.108 0.000 1.169 78 A HN 0.568 nan 8.150 nan 0.000 0.548 79 c N -0.462 118.247 118.600 0.181 0.000 2.786 79 c HA -0.019 4.551 4.570 0.001 0.000 0.290 79 c C 2.740 177.042 174.090 0.354 0.000 1.244 79 c CA 1.377 57.848 56.329 0.237 0.000 1.764 79 c CB -1.164 41.356 42.510 0.016 0.000 2.097 79 c HN 0.718 nan 8.230 nan 0.000 0.456 80 R N 0.040 120.683 120.500 0.239 0.000 2.134 80 R HA -0.260 4.080 4.340 0.001 0.000 0.248 80 R C 2.153 178.618 176.300 0.275 0.000 1.143 80 R CA 2.614 58.864 56.100 0.251 0.000 0.957 80 R CB -0.805 29.584 30.300 0.148 0.000 0.867 80 R HN 0.797 nan 8.270 nan 0.000 0.441 81 H N 0.452 119.618 119.070 0.161 0.000 2.340 81 H HA -0.155 4.401 4.556 0.001 0.000 0.294 81 H C 1.725 177.144 175.328 0.152 0.000 1.056 81 H CA 2.676 58.803 56.048 0.131 0.000 1.185 81 H CB -0.645 29.175 29.762 0.096 0.000 1.379 81 H HN 0.281 nan 8.280 nan 0.000 0.540 82 N N -0.454 118.281 118.700 0.059 0.000 2.058 82 N HA -0.294 4.447 4.740 0.001 0.000 0.200 82 N C 1.637 177.141 175.510 -0.010 0.000 1.033 82 N CA 1.800 54.850 53.050 -0.001 0.000 0.880 82 N CB -1.065 37.520 38.487 0.165 0.000 1.069 82 N HN 0.498 nan 8.380 nan 0.000 0.461 83 Y N 2.276 122.560 120.300 -0.025 0.000 2.723 83 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 83 Y C 1.175 177.011 175.900 -0.107 0.000 1.159 83 Y CA 0.783 58.798 58.100 -0.142 0.000 1.442 83 Y CB -0.354 38.014 38.460 -0.153 0.000 0.959 83 Y HN 0.085 nan 8.280 nan 0.000 0.581 84 E N -0.811 119.307 120.200 -0.136 0.000 2.664 84 E HA -0.392 3.958 4.350 0.001 0.000 0.267 84 E C 1.849 178.335 176.600 -0.189 0.000 1.223 84 E CA 2.296 58.568 56.400 -0.213 0.000 1.127 84 E CB -1.055 28.354 29.700 -0.485 0.000 0.934 84 E HN 0.741 nan 8.360 nan 0.000 0.411 85 T N -3.941 110.496 114.554 -0.196 0.000 2.987 85 T HA 0.115 4.465 4.350 0.001 0.000 0.248 85 T C 1.471 176.076 174.700 -0.159 0.000 0.997 85 T CA 0.024 62.035 62.100 -0.149 0.000 1.013 85 T CB 0.327 69.126 68.868 -0.116 0.000 1.077 85 T HN -0.101 nan 8.240 nan 0.000 0.483 86 E N 1.791 121.860 120.200 -0.218 0.000 2.072 86 E HA 0.013 4.364 4.350 0.001 0.000 0.190 86 E C 2.481 178.908 176.600 -0.288 0.000 0.982 86 E CA 0.901 57.127 56.400 -0.291 0.000 0.803 86 E CB -0.636 28.764 29.700 -0.500 0.000 0.755 86 E HN 0.419 nan 8.360 nan 0.000 0.453 87 V N 2.560 122.295 119.914 -0.298 0.000 2.324 87 V HA -0.190 3.931 4.120 0.001 0.000 0.250 87 V C -0.433 175.586 176.094 -0.124 0.000 1.060 87 V CA 2.136 64.313 62.300 -0.205 0.000 1.042 87 V CB -1.877 29.869 31.823 -0.128 0.000 0.650 87 V HN 0.250 nan 8.190 nan 0.000 0.450 88 P HA -0.029 nan 4.420 nan 0.000 0.236 88 P C 0.993 178.238 177.300 -0.091 0.000 1.177 88 P CA 1.765 64.815 63.100 -0.083 0.000 0.773 88 P CB 0.192 31.846 31.700 -0.076 0.000 0.878 89 T N -4.251 110.235 114.554 -0.113 0.000 2.995 89 T HA 0.171 4.522 4.350 0.001 0.000 0.170 89 T C 1.922 176.560 174.700 -0.104 0.000 0.844 89 T CA 0.447 62.470 62.100 -0.128 0.000 1.137 89 T CB -0.867 67.903 68.868 -0.164 0.000 2.193 89 T HN -0.220 nan 8.240 nan 0.000 0.384 90 S N 1.988 117.627 115.700 -0.101 0.000 2.401 90 S HA -0.111 4.359 4.470 0.001 0.000 0.236 90 S C 1.964 176.629 174.600 0.108 0.000 1.058 90 S CA 2.146 60.366 58.200 0.034 0.000 1.151 90 S CB -1.103 62.161 63.200 0.106 0.000 1.049 90 S HN 0.463 nan 8.310 nan 0.000 0.432 91 L N 0.590 121.806 121.223 -0.012 0.000 2.549 91 L HA 0.006 4.346 4.340 0.001 0.000 0.230 91 L C 2.422 179.312 176.870 0.032 0.000 1.162 91 L CA 0.766 55.599 54.840 -0.011 0.000 0.834 91 L CB -0.311 41.652 42.059 -0.160 0.000 0.947 91 L HN 0.216 nan 8.230 nan 0.000 0.452 92 R N 0.263 120.781 120.500 0.030 0.000 2.195 92 R HA 0.065 4.406 4.340 0.001 0.000 0.197 92 R C 1.217 177.567 176.300 0.084 0.000 0.990 92 R CA -0.314 55.806 56.100 0.034 0.000 1.048 92 R CB 0.301 30.593 30.300 -0.014 0.000 0.997 92 R HN 0.089 nan 8.270 nan 0.000 0.502 93 R N 1.505 122.061 120.500 0.094 0.000 2.500 93 R HA -0.094 4.247 4.340 0.001 0.000 0.281 93 R C -1.040 175.420 176.300 0.268 0.000 0.953 93 R CA 0.808 56.962 56.100 0.091 0.000 1.108 93 R CB 0.176 30.427 30.300 -0.081 0.000 0.901 93 R HN 0.194 nan 8.270 nan 0.000 0.410 94 L N 5.034 126.374 121.223 0.194 0.000 2.514 94 L HA 0.236 4.577 4.340 0.001 0.000 0.257 94 L C -0.821 176.165 176.870 0.194 0.000 1.101 94 L CA -0.413 54.578 54.840 0.252 0.000 0.911 94 L CB 1.595 43.756 42.059 0.170 0.000 1.162 94 L HN 0.594 nan 8.230 nan 0.000 0.477 95 E N 3.143 123.497 120.200 0.256 0.000 2.044 95 E HA 0.216 4.566 4.350 0.001 0.000 0.282 95 E C -0.373 176.257 176.600 0.050 0.000 1.031 95 E CA -0.308 56.180 56.400 0.146 0.000 0.824 95 E CB 1.318 31.120 29.700 0.170 0.000 1.076 95 E HN 0.479 nan 8.360 nan 0.000 0.395 96 Q N 3.601 123.393 119.800 -0.013 0.000 2.428 96 Q HA 0.074 4.414 4.340 0.001 0.000 0.276 96 Q C -1.836 174.130 176.000 -0.057 0.000 1.059 96 Q CA -0.794 54.948 55.803 -0.101 0.000 0.923 96 Q CB 0.290 29.002 28.738 -0.043 0.000 1.283 96 Q HN 0.321 nan 8.270 nan 0.000 0.447 97 P HA 0.239 nan 4.420 nan 0.000 0.301 97 P C -1.071 176.245 177.300 0.026 0.000 1.309 97 P CA -0.594 62.528 63.100 0.037 0.000 0.782 97 P CB 1.045 32.694 31.700 -0.086 0.000 1.282 98 N N -0.863 117.881 118.700 0.073 0.000 2.346 98 N HA 0.393 5.134 4.740 0.001 0.000 0.289 98 N C -1.176 174.355 175.510 0.035 0.000 1.027 98 N CA -0.381 52.696 53.050 0.045 0.000 0.864 98 N CB 1.768 40.291 38.487 0.060 0.000 1.370 98 N HN 0.082 nan 8.380 nan 0.000 0.481 99 V N 0.529 120.447 119.914 0.006 0.000 2.555 99 V HA 0.954 5.075 4.120 0.001 0.000 0.302 99 V C -0.181 175.925 176.094 0.020 0.000 1.038 99 V CA -0.900 61.396 62.300 -0.007 0.000 0.887 99 V CB 1.382 33.172 31.823 -0.056 0.000 0.991 99 V HN 0.789 nan 8.190 nan 0.000 0.434 100 A N 4.822 127.664 122.820 0.037 0.000 2.517 100 A HA 0.829 5.150 4.320 0.001 0.000 0.297 100 A C -1.216 176.429 177.584 0.101 0.000 1.050 100 A CA -0.434 51.647 52.037 0.072 0.000 0.694 100 A CB 1.271 20.315 19.000 0.073 0.000 1.277 100 A HN 0.735 nan 8.150 nan 0.000 0.400 101 I N 2.208 122.871 120.570 0.155 0.000 2.336 101 I HA 0.448 4.619 4.170 0.001 0.000 0.292 101 I C 0.133 176.351 176.117 0.168 0.000 0.991 101 I CA -0.081 61.346 61.300 0.211 0.000 1.227 101 I CB 1.925 40.117 38.000 0.320 0.000 1.366 101 I HN 0.659 nan 8.210 nan 0.000 0.466 102 S N 6.088 121.843 115.700 0.092 0.000 2.677 102 S HA 0.651 5.122 4.470 0.001 0.000 0.304 102 S C -0.999 173.562 174.600 -0.066 0.000 1.108 102 S CA -0.635 57.595 58.200 0.050 0.000 0.944 102 S CB 2.379 65.611 63.200 0.053 0.000 1.127 102 S HN 0.372 nan 8.310 nan 0.000 0.511 103 L N 1.433 122.634 121.223 -0.037 0.000 2.333 103 L HA 0.559 4.899 4.340 0.001 0.000 0.280 103 L C 1.106 177.933 176.870 -0.071 0.000 1.004 103 L CA 0.188 54.963 54.840 -0.108 0.000 0.820 103 L CB 1.272 43.315 42.059 -0.026 0.000 1.247 103 L HN 0.690 nan 8.230 nan 0.000 0.416 104 S N 3.783 119.416 115.700 -0.113 0.000 2.389 104 S HA -0.078 4.393 4.470 0.001 0.000 0.229 104 S C 0.484 175.060 174.600 -0.040 0.000 1.048 104 S CA 1.605 59.759 58.200 -0.077 0.000 1.117 104 S CB -0.093 63.049 63.200 -0.096 0.000 1.020 104 S HN 0.640 nan 8.310 nan 0.000 0.430 105 R N 0.328 120.809 120.500 -0.033 0.000 2.574 105 R HA 0.300 4.641 4.340 0.001 0.000 0.288 105 R C -0.975 175.326 176.300 0.003 0.000 1.004 105 R CA -0.364 55.729 56.100 -0.011 0.000 0.895 105 R CB 1.506 31.800 30.300 -0.010 0.000 1.191 105 R HN 0.044 nan 8.270 nan 0.000 0.444 106 T N 4.444 119.006 114.554 0.014 0.000 2.355 106 T HA -0.168 4.182 4.350 0.001 0.000 0.194 106 T C 0.168 174.887 174.700 0.031 0.000 1.049 106 T CA 1.082 63.198 62.100 0.027 0.000 1.211 106 T CB -0.404 68.474 68.868 0.016 0.000 0.997 106 T HN 0.483 nan 8.240 nan 0.000 0.448 107 E N -0.392 119.847 120.200 0.066 0.000 8.917 107 E HA -0.183 4.168 4.350 0.001 0.000 0.466 107 E C -0.144 176.492 176.600 0.060 0.000 1.263 107 E CA 1.210 57.658 56.400 0.080 0.000 2.193 107 E CB -0.402 29.329 29.700 0.051 0.000 1.017 107 E HN 0.970 nan 8.360 nan 0.000 0.376 108 A N 1.326 124.198 122.820 0.085 0.000 2.330 108 A HA 0.528 4.849 4.320 0.001 0.000 0.313 108 A C 0.854 178.472 177.584 0.057 0.000 1.124 108 A CA -0.607 51.470 52.037 0.066 0.000 0.774 108 A CB 0.589 19.656 19.000 0.111 0.000 1.198 108 A HN 0.319 nan 8.150 nan 0.000 0.465 109 L N 1.561 122.800 121.223 0.026 0.000 2.095 109 L HA 0.212 4.553 4.340 0.001 0.000 0.204 109 L C 1.410 178.383 176.870 0.172 0.000 1.080 109 L CA 1.356 56.230 54.840 0.058 0.000 0.759 109 L CB -0.363 41.635 42.059 -0.102 0.000 0.914 109 L HN 0.849 nan 8.230 nan 0.000 0.439 110 N N -2.417 116.415 118.700 0.220 0.000 3.694 110 N HA -0.119 4.622 4.740 0.001 0.000 0.128 110 N C -0.342 175.225 175.510 0.095 0.000 0.907 110 N CA 0.018 53.149 53.050 0.135 0.000 3.017 110 N CB -0.633 37.932 38.487 0.130 0.000 1.162 110 N HN 0.305 nan 8.380 nan 0.000 0.793 111 H N 0.237 119.245 119.070 -0.102 0.000 2.530 111 H HA 0.375 4.932 4.556 0.002 0.000 0.342 111 H C 0.312 175.539 175.328 -0.168 0.000 1.312 111 H CA 0.083 56.003 56.048 -0.212 0.000 1.376 111 H CB 0.284 29.860 29.762 -0.312 0.000 1.692 111 H HN 0.244 nan 8.280 nan 0.000 0.622 112 H N -0.251 118.858 119.070 0.064 0.000 3.082 112 H HA 0.225 4.782 4.556 0.001 0.000 0.275 112 H C -0.269 175.029 175.328 -0.050 0.000 1.032 112 H CA -0.236 55.796 56.048 -0.026 0.000 1.477 112 H CB -0.536 29.207 29.762 -0.032 0.000 1.520 112 H HN 0.309 nan 8.280 nan 0.000 0.521 113 N N 1.792 120.512 118.700 0.033 0.000 2.653 113 N HA 0.516 5.257 4.740 0.001 0.000 0.294 113 N C -0.962 174.433 175.510 -0.191 0.000 1.305 113 N CA -0.410 52.602 53.050 -0.063 0.000 0.827 113 N CB 2.296 40.717 38.487 -0.111 0.000 1.415 113 N HN 0.770 nan 8.380 nan 0.000 0.546 114 T N -0.776 113.633 114.554 -0.242 0.000 3.109 114 T HA 0.472 4.823 4.350 0.001 0.000 0.311 114 T C -0.373 174.092 174.700 -0.393 0.000 1.011 114 T CA -0.664 61.242 62.100 -0.324 0.000 1.026 114 T CB 0.665 69.398 68.868 -0.226 0.000 1.047 114 T HN 0.192 nan 8.240 nan 0.000 0.448 115 L N 2.525 123.393 121.223 -0.592 0.000 2.312 115 L HA 0.614 4.954 4.340 0.001 0.000 0.281 115 L C -0.256 176.421 176.870 -0.321 0.000 1.070 115 L CA -1.155 53.312 54.840 -0.621 0.000 0.805 115 L CB 1.426 42.852 42.059 -1.055 0.000 1.174 115 L HN 0.487 nan 8.230 nan 0.000 0.434 116 V N 2.802 122.679 119.914 -0.061 0.000 2.257 116 V HA 0.103 4.224 4.120 0.001 0.000 0.269 116 V C 0.260 176.522 176.094 0.281 0.000 1.040 116 V CA -0.575 61.797 62.300 0.120 0.000 0.813 116 V CB 1.086 32.935 31.823 0.044 0.000 1.065 116 V HN 0.895 nan 8.190 nan 0.000 0.457 117 c N 4.032 122.964 118.600 0.553 0.000 2.679 117 c HA 0.400 4.971 4.570 0.001 0.000 0.417 117 c C 0.978 175.143 174.090 0.126 0.000 1.302 117 c CA 0.364 56.821 56.329 0.214 0.000 1.973 117 c CB 0.081 42.488 42.510 -0.171 0.000 2.715 117 c HN 0.833 nan 8.230 nan 0.000 0.628 118 S N 3.778 119.522 115.700 0.072 0.000 2.664 118 S HA 0.347 4.817 4.470 0.001 0.000 0.262 118 S C -0.725 173.924 174.600 0.081 0.000 1.229 118 S CA -0.444 57.807 58.200 0.085 0.000 1.151 118 S CB 1.129 64.380 63.200 0.086 0.000 1.054 118 S HN 0.645 nan 8.310 nan 0.000 0.483 119 V N 4.271 124.250 119.914 0.107 0.000 2.353 119 V HA 0.476 4.597 4.120 0.001 0.000 0.264 119 V C 0.629 176.975 176.094 0.420 0.000 1.049 119 V CA -0.408 61.976 62.300 0.140 0.000 0.896 119 V CB 0.317 32.128 31.823 -0.021 0.000 1.025 119 V HN 0.889 nan 8.190 nan 0.000 0.475 120 T N 0.137 114.896 114.554 0.342 0.000 2.930 120 T HA 0.527 4.878 4.350 0.001 0.000 0.290 120 T C -0.220 174.643 174.700 0.271 0.000 1.052 120 T CA -0.636 61.640 62.100 0.293 0.000 1.017 120 T CB 1.736 70.684 68.868 0.134 0.000 1.137 120 T HN 0.564 nan 8.240 nan 0.000 0.511 121 D N 0.140 120.571 120.400 0.051 0.000 2.751 121 D HA -0.137 4.503 4.640 0.001 0.000 0.233 121 D C -0.117 176.240 176.300 0.093 0.000 1.149 121 D CA 1.026 55.032 54.000 0.010 0.000 0.682 121 D CB -1.851 38.974 40.800 0.040 0.000 1.068 121 D HN 0.606 nan 8.370 nan 0.000 0.429 122 F N -1.210 118.810 119.950 0.115 0.000 2.461 122 F HA 0.782 5.310 4.527 0.001 0.000 0.337 122 F C -0.103 175.926 175.800 0.382 0.000 1.079 122 F CA -1.440 56.634 58.000 0.123 0.000 1.032 122 F CB 0.857 39.856 39.000 -0.002 0.000 1.327 122 F HN -0.070 nan 8.300 nan 0.000 0.491 123 Y N 0.404 121.017 120.300 0.521 0.000 2.458 123 Y HA 0.271 4.821 4.550 0.001 0.000 0.330 123 Y C -2.917 173.286 175.900 0.505 0.000 1.292 123 Y CA -1.978 56.433 58.100 0.520 0.000 1.262 123 Y CB 0.974 39.599 38.460 0.275 0.000 1.324 123 Y HN 0.491 nan 8.280 nan 0.000 0.468 124 P HA 0.177 nan 4.420 nan 0.000 0.321 124 P C -0.110 177.202 177.300 0.019 0.000 1.338 124 P CA 0.994 63.694 63.100 -0.666 0.000 0.764 124 P CB 0.544 31.965 31.700 -0.465 0.000 1.641 125 A N -1.937 120.751 122.820 -0.220 0.000 2.308 125 A HA 0.063 4.384 4.320 0.001 0.000 0.217 125 A C 1.148 178.633 177.584 -0.165 0.000 1.216 125 A CA 0.064 51.908 52.037 -0.321 0.000 0.864 125 A CB -0.697 17.633 19.000 -1.117 0.000 0.902 125 A HN 0.356 nan 8.150 nan 0.000 0.499 126 K N 0.970 121.245 120.400 -0.208 0.000 2.349 126 K HA 0.493 4.814 4.320 0.001 0.000 0.289 126 K C -1.223 175.205 176.600 -0.287 0.000 1.064 126 K CA 0.102 56.255 56.287 -0.225 0.000 0.947 126 K CB 0.084 32.451 32.500 -0.222 0.000 1.007 126 K HN 0.420 nan 8.250 nan 0.000 0.478 127 I N 2.709 123.169 120.570 -0.184 0.000 2.908 127 I HA 0.280 4.450 4.170 0.001 0.000 0.300 127 I C -1.931 174.110 176.117 -0.127 0.000 1.385 127 I CA -0.723 60.468 61.300 -0.181 0.000 1.004 127 I CB 1.972 39.819 38.000 -0.254 0.000 1.309 127 I HN 0.548 nan 8.210 nan 0.000 0.449 128 K N 6.062 126.399 120.400 -0.104 0.000 2.463 128 K HA 0.737 5.058 4.320 0.001 0.000 0.255 128 K C -2.108 174.462 176.600 -0.051 0.000 0.942 128 K CA -0.529 55.724 56.287 -0.056 0.000 0.814 128 K CB 1.921 34.414 32.500 -0.012 0.000 1.122 128 K HN 0.444 nan 8.250 nan 0.000 0.425 129 V N 4.256 124.137 119.914 -0.055 0.000 2.864 129 V HA 0.683 4.804 4.120 0.001 0.000 0.314 129 V C -0.882 175.175 176.094 -0.062 0.000 1.073 129 V CA -0.879 61.373 62.300 -0.081 0.000 0.956 129 V CB 1.906 33.659 31.823 -0.117 0.000 1.023 129 V HN 0.958 nan 8.190 nan 0.000 0.435 130 R N 1.446 121.879 120.500 -0.110 0.000 2.664 130 R HA 0.438 4.779 4.340 0.001 0.000 0.260 130 R C -2.159 174.011 176.300 -0.216 0.000 1.062 130 R CA -0.887 55.139 56.100 -0.123 0.000 0.902 130 R CB 0.894 31.120 30.300 -0.124 0.000 1.258 130 R HN 0.534 nan 8.270 nan 0.000 0.465 131 W N 1.227 122.428 121.300 -0.165 0.000 2.298 131 W HA 0.660 5.321 4.660 0.001 0.000 0.358 131 W C -0.473 175.838 176.519 -0.346 0.000 1.241 131 W CA -0.186 57.108 57.345 -0.085 0.000 1.385 131 W CB 0.957 30.401 29.460 -0.028 0.000 1.225 131 W HN 0.341 nan 8.180 nan 0.000 0.654 132 F N 0.464 120.683 119.950 0.449 0.000 2.608 132 F HA 0.362 4.889 4.527 0.001 0.000 0.309 132 F C -0.254 175.708 175.800 0.271 0.000 1.103 132 F CA -1.359 56.801 58.000 0.267 0.000 0.954 132 F CB 2.064 41.157 39.000 0.154 0.000 1.267 132 F HN 0.094 nan 8.300 nan 0.000 0.444 133 R N 3.347 124.040 120.500 0.323 0.000 2.335 133 R HA 0.366 4.707 4.340 0.001 0.000 0.302 133 R C -0.747 175.566 176.300 0.022 0.000 1.147 133 R CA -0.203 55.923 56.100 0.044 0.000 1.111 133 R CB -0.083 30.257 30.300 0.067 0.000 1.122 133 R HN 0.777 nan 8.270 nan 0.000 0.557 134 N N 3.152 121.846 118.700 -0.010 0.000 2.726 134 N HA -0.174 4.566 4.740 0.001 0.000 0.253 134 N C 0.507 176.048 175.510 0.051 0.000 1.059 134 N CA 1.204 54.255 53.050 0.001 0.000 0.701 134 N CB -1.135 37.337 38.487 -0.026 0.000 0.899 134 N HN 1.056 nan 8.380 nan 0.000 0.548 135 G N -0.568 108.273 108.800 0.070 0.000 2.196 135 G HA2 -0.372 3.588 3.960 0.001 0.000 0.268 135 G HA3 -0.372 3.588 3.960 0.001 0.000 0.268 135 G C -0.011 175.004 174.900 0.192 0.000 0.975 135 G CA 0.926 46.026 45.100 -0.001 0.000 0.648 135 G HN 0.589 nan 8.290 nan 0.000 0.538 136 Q N 0.406 120.390 119.800 0.307 0.000 2.257 136 Q HA 0.325 4.666 4.340 0.001 0.000 0.255 136 Q C -0.082 176.153 176.000 0.391 0.000 0.920 136 Q CA -0.576 55.417 55.803 0.317 0.000 0.927 136 Q CB 1.053 29.886 28.738 0.158 0.000 1.229 136 Q HN 0.370 nan 8.270 nan 0.000 0.433 137 E N 2.714 123.056 120.200 0.236 0.000 2.383 137 E HA -0.071 4.279 4.350 0.001 0.000 0.257 137 E C -0.593 175.928 176.600 -0.131 0.000 1.079 137 E CA 0.282 56.535 56.400 -0.244 0.000 0.934 137 E CB 0.497 30.120 29.700 -0.128 0.000 0.978 137 E HN 0.345 nan 8.360 nan 0.000 0.462 138 E N 2.552 122.660 120.200 -0.155 0.000 2.029 138 E HA -0.020 4.331 4.350 0.001 0.000 0.276 138 E C 1.200 177.771 176.600 -0.049 0.000 1.163 138 E CA 0.074 56.461 56.400 -0.021 0.000 0.909 138 E CB 0.824 30.559 29.700 0.058 0.000 1.046 138 E HN 0.578 nan 8.360 nan 0.000 0.406 139 T N -0.468 114.067 114.554 -0.032 0.000 2.812 139 T HA -0.010 4.341 4.350 0.001 0.000 0.264 139 T C 1.060 175.746 174.700 -0.023 0.000 1.042 139 T CA 0.398 62.480 62.100 -0.030 0.000 1.140 139 T CB 0.239 69.097 68.868 -0.017 0.000 0.870 139 T HN 0.100 nan 8.240 nan 0.000 0.445 140 V N 0.592 120.493 119.914 -0.021 0.000 2.715 140 V HA 0.709 4.830 4.120 0.001 0.000 0.310 140 V C 1.313 177.378 176.094 -0.048 0.000 1.054 140 V CA -0.080 62.203 62.300 -0.028 0.000 0.928 140 V CB 0.946 32.756 31.823 -0.022 0.000 1.007 140 V HN 0.741 nan 8.190 nan 0.000 0.437 141 G N 2.597 111.360 108.800 -0.063 0.000 2.253 141 G HA2 -0.167 3.794 3.960 0.001 0.000 0.209 141 G HA3 -0.167 3.794 3.960 0.001 0.000 0.209 141 G C 0.055 174.882 174.900 -0.122 0.000 0.997 141 G CA -0.076 44.962 45.100 -0.103 0.000 0.640 141 G HN 1.046 nan 8.290 nan 0.000 0.496 142 V N 1.126 120.994 119.914 -0.077 0.000 2.881 142 V HA 0.771 4.892 4.120 0.001 0.000 0.303 142 V C 0.576 176.661 176.094 -0.016 0.000 1.070 142 V CA 0.185 62.465 62.300 -0.033 0.000 1.074 142 V CB 1.201 33.058 31.823 0.056 0.000 1.012 142 V HN 1.692 nan 8.190 nan 0.000 0.482 143 S N 1.362 117.067 115.700 0.009 0.000 2.558 143 S HA 0.763 5.233 4.470 0.001 0.000 0.277 143 S C -0.819 173.803 174.600 0.036 0.000 1.143 143 S CA -0.295 57.910 58.200 0.007 0.000 0.865 143 S CB 1.625 64.813 63.200 -0.021 0.000 1.102 143 S HN 1.529 nan 8.310 nan 0.000 0.454 144 S N 0.450 116.170 115.700 0.034 0.000 2.651 144 S HA 0.860 5.331 4.470 0.001 0.000 0.279 144 S C -0.178 174.443 174.600 0.035 0.000 1.148 144 S CA -0.456 57.774 58.200 0.049 0.000 0.837 144 S CB 1.134 64.368 63.200 0.058 0.000 1.138 144 S HN 1.627 nan 8.310 nan 0.000 0.478 145 T N -0.102 114.479 114.554 0.044 0.000 2.913 145 T HA 0.333 4.684 4.350 0.001 0.000 0.287 145 T C -0.265 174.456 174.700 0.036 0.000 1.008 145 T CA -0.635 61.487 62.100 0.036 0.000 1.067 145 T CB 0.335 69.229 68.868 0.044 0.000 0.996 145 T HN 0.535 nan 8.240 nan 0.000 0.513 146 Q N 2.462 122.277 119.800 0.024 0.000 2.263 146 Q HA 0.128 4.468 4.340 0.001 0.000 0.270 146 Q C 0.431 176.448 176.000 0.029 0.000 1.104 146 Q CA -0.146 55.668 55.803 0.018 0.000 0.909 146 Q CB 0.411 29.154 28.738 0.008 0.000 1.214 146 Q HN 0.789 nan 8.270 nan 0.000 0.400 147 L N 3.922 125.165 121.223 0.034 0.000 2.954 147 L HA -0.177 4.163 4.340 0.001 0.000 0.316 147 L C -0.648 176.260 176.870 0.065 0.000 1.192 147 L CA 0.568 55.441 54.840 0.054 0.000 0.863 147 L CB 0.277 42.333 42.059 -0.004 0.000 1.198 147 L HN 0.526 nan 8.230 nan 0.000 0.519 148 I N 6.117 126.748 120.570 0.103 0.000 2.392 148 I HA 0.351 4.522 4.170 0.001 0.000 0.295 148 I C 0.292 176.526 176.117 0.196 0.000 0.985 148 I CA -0.506 60.857 61.300 0.105 0.000 1.221 148 I CB 1.445 39.478 38.000 0.056 0.000 1.366 148 I HN 0.637 nan 8.210 nan 0.000 0.467 149 R N 5.596 126.185 120.500 0.149 0.000 2.247 149 R HA 0.260 4.600 4.340 0.001 0.000 0.329 149 R C 0.286 176.504 176.300 -0.136 0.000 1.014 149 R CA -0.469 55.651 56.100 0.033 0.000 0.907 149 R CB 0.404 30.758 30.300 0.091 0.000 1.146 149 R HN 0.621 nan 8.270 nan 0.000 0.499 150 N N 2.856 121.428 118.700 -0.213 0.000 2.348 150 N HA -0.139 4.601 4.740 0.001 0.000 0.185 150 N C 1.193 176.604 175.510 -0.165 0.000 1.019 150 N CA 1.529 54.479 53.050 -0.166 0.000 0.880 150 N CB 0.068 38.455 38.487 -0.167 0.000 0.965 150 N HN 0.935 nan 8.380 nan 0.000 0.437 151 G N 1.310 109.964 108.800 -0.243 0.000 2.199 151 G HA2 -0.270 3.690 3.960 0.001 0.000 0.254 151 G HA3 -0.270 3.690 3.960 0.001 0.000 0.254 151 G C 0.101 174.900 174.900 -0.168 0.000 0.982 151 G CA 0.593 45.562 45.100 -0.218 0.000 0.632 151 G HN 0.566 nan 8.290 nan 0.000 0.529 152 D N -1.313 119.015 120.400 -0.120 0.000 2.615 152 D HA 0.302 4.942 4.640 0.001 0.000 0.236 152 D C 0.566 176.946 176.300 0.133 0.000 1.233 152 D CA -1.026 52.997 54.000 0.038 0.000 0.829 152 D CB -0.884 39.916 40.800 0.000 0.000 1.024 152 D HN 0.676 nan 8.370 nan 0.000 0.490 153 W N 0.400 121.551 121.300 -0.248 0.000 4.543 153 W HA -0.209 4.452 4.660 0.001 0.000 0.375 153 W C -0.039 176.287 176.519 -0.322 0.000 1.434 153 W CA 0.821 57.978 57.345 -0.313 0.000 0.818 153 W CB -2.675 26.564 29.460 -0.368 0.000 2.575 153 W HN 0.376 nan 8.180 nan 0.000 1.345 154 T N -3.195 111.172 114.554 -0.312 0.000 2.840 154 T HA 0.796 5.147 4.350 0.001 0.000 0.317 154 T C -0.700 173.588 174.700 -0.686 0.000 1.401 154 T CA -1.073 60.842 62.100 -0.308 0.000 1.028 154 T CB 2.037 70.814 68.868 -0.151 0.000 1.317 154 T HN -0.010 nan 8.240 nan 0.000 0.495 155 F N 0.804 120.492 119.950 -0.437 0.000 2.639 155 F HA 0.803 5.331 4.527 0.001 0.000 0.339 155 F C 0.407 175.628 175.800 -0.964 0.000 1.071 155 F CA -0.745 56.854 58.000 -0.667 0.000 0.994 155 F CB 2.162 40.698 39.000 -0.773 0.000 1.341 155 F HN 0.980 nan 8.300 nan 0.000 0.498 156 Q N -0.175 119.425 119.800 -0.334 0.000 2.857 156 Q HA 0.892 5.232 4.340 0.001 0.000 0.319 156 Q C -1.983 174.148 176.000 0.220 0.000 0.963 156 Q CA -1.202 54.564 55.803 -0.062 0.000 0.770 156 Q CB 2.915 31.662 28.738 0.015 0.000 1.492 156 Q HN 0.615 nan 8.270 nan 0.000 0.493 157 V N 0.284 120.373 119.914 0.291 0.000 2.848 157 V HA 0.327 4.447 4.120 0.001 0.000 0.252 157 V C -2.335 173.860 176.094 0.169 0.000 1.760 157 V CA -0.616 61.823 62.300 0.231 0.000 0.901 157 V CB 2.077 34.076 31.823 0.293 0.000 1.324 157 V HN 0.700 nan 8.190 nan 0.000 0.464 158 L N 6.062 127.357 121.223 0.120 0.000 2.341 158 L HA 0.768 5.109 4.340 0.001 0.000 0.278 158 L C -0.260 176.679 176.870 0.115 0.000 1.005 158 L CA -0.502 54.403 54.840 0.109 0.000 0.818 158 L CB 1.952 44.062 42.059 0.086 0.000 1.259 158 L HN 0.447 nan 8.230 nan 0.000 0.418 159 V N 3.959 123.971 119.914 0.162 0.000 2.284 159 V HA 0.402 4.522 4.120 0.001 0.000 0.274 159 V C 0.169 176.494 176.094 0.384 0.000 1.023 159 V CA -0.499 61.944 62.300 0.239 0.000 0.808 159 V CB 0.936 32.891 31.823 0.220 0.000 1.035 159 V HN 0.673 nan 8.190 nan 0.000 0.445 160 M N 4.532 124.229 119.600 0.161 0.000 2.202 160 M HA 0.532 5.012 4.480 0.001 0.000 0.316 160 M C -0.572 175.586 176.300 -0.236 0.000 1.138 160 M CA -0.238 55.055 55.300 -0.011 0.000 1.151 160 M CB 0.760 33.320 32.600 -0.067 0.000 1.422 160 M HN 0.446 nan 8.290 nan 0.000 0.471 161 L N 1.429 122.337 121.223 -0.524 0.000 2.504 161 L HA 0.420 4.760 4.340 0.001 0.000 0.265 161 L C -1.054 175.496 176.870 -0.533 0.000 0.975 161 L CA -0.463 53.954 54.840 -0.706 0.000 0.864 161 L CB 1.321 42.548 42.059 -1.385 0.000 1.212 161 L HN 0.712 nan 8.230 nan 0.000 0.416 162 E N 5.283 125.276 120.200 -0.346 0.000 2.265 162 E HA 0.535 4.886 4.350 0.001 0.000 0.272 162 E C -0.857 175.578 176.600 -0.274 0.000 1.067 162 E CA 0.099 56.344 56.400 -0.259 0.000 0.900 162 E CB 0.484 30.082 29.700 -0.170 0.000 1.017 162 E HN 0.512 nan 8.360 nan 0.000 0.431 163 M N 1.672 121.100 119.600 -0.287 0.000 2.682 163 M HA 0.443 4.923 4.480 0.001 0.000 0.272 163 M C -1.143 175.032 176.300 -0.208 0.000 1.232 163 M CA -0.724 54.412 55.300 -0.274 0.000 0.849 163 M CB 1.715 34.012 32.600 -0.504 0.000 1.695 163 M HN 0.032 nan 8.290 nan 0.000 0.481 164 T N 2.707 117.165 114.554 -0.160 0.000 2.809 164 T HA 0.691 5.042 4.350 0.001 0.000 0.296 164 T C -2.738 171.775 174.700 -0.311 0.000 1.015 164 T CA -0.902 61.094 62.100 -0.174 0.000 0.954 164 T CB 0.989 69.782 68.868 -0.125 0.000 0.950 164 T HN 0.557 nan 8.240 nan 0.000 0.450 165 P HA 0.321 nan 4.420 nan 0.000 0.280 165 P C -0.403 176.782 177.300 -0.191 0.000 1.244 165 P CA -0.299 62.763 63.100 -0.063 0.000 0.784 165 P CB 1.341 33.136 31.700 0.158 0.000 0.913 166 H N 1.034 120.216 119.070 0.187 0.000 3.766 166 H HA 0.456 5.013 4.556 0.001 0.000 0.238 166 H C -0.214 175.180 175.328 0.109 0.000 1.565 166 H CA -0.017 56.101 56.048 0.116 0.000 1.479 166 H CB 0.105 29.921 29.762 0.089 0.000 0.719 166 H HN 0.319 nan 8.280 nan 0.000 0.717 167 Q N -0.651 119.289 119.800 0.233 0.000 2.305 167 Q HA 0.445 4.786 4.340 0.001 0.000 0.271 167 Q C 0.153 176.206 176.000 0.088 0.000 1.046 167 Q CA 0.120 55.997 55.803 0.123 0.000 0.798 167 Q CB 1.710 30.498 28.738 0.084 0.000 1.286 167 Q HN 0.911 nan 8.270 nan 0.000 0.435 168 G N 2.393 111.225 108.800 0.053 0.000 2.175 168 G HA2 -0.214 3.747 3.960 0.001 0.000 0.244 168 G HA3 -0.214 3.747 3.960 0.001 0.000 0.244 168 G C -0.171 174.744 174.900 0.025 0.000 0.982 168 G CA 0.152 45.268 45.100 0.027 0.000 0.641 168 G HN 0.507 nan 8.290 nan 0.000 0.527 169 E N -0.236 119.996 120.200 0.053 0.000 2.366 169 E HA 0.501 4.851 4.350 0.001 0.000 0.266 169 E C -0.232 176.349 176.600 -0.032 0.000 1.051 169 E CA -0.235 56.163 56.400 -0.003 0.000 0.884 169 E CB 1.871 31.601 29.700 0.050 0.000 1.006 169 E HN 0.156 nan 8.360 nan 0.000 0.417 170 V N 3.374 123.195 119.914 -0.155 0.000 2.531 170 V HA 0.257 4.377 4.120 0.001 0.000 0.301 170 V C -1.321 174.690 176.094 -0.138 0.000 1.034 170 V CA -0.836 61.443 62.300 -0.035 0.000 0.865 170 V CB 0.877 32.709 31.823 0.015 0.000 0.995 170 V HN 0.547 nan 8.190 nan 0.000 0.424 171 Y N 1.938 122.472 120.300 0.390 0.000 2.328 171 Y HA 0.647 5.198 4.550 0.001 0.000 0.336 171 Y C 0.647 176.854 175.900 0.510 0.000 0.960 171 Y CA -0.595 57.774 58.100 0.448 0.000 1.134 171 Y CB 2.241 40.943 38.460 0.404 0.000 1.166 171 Y HN 0.645 nan 8.280 nan 0.000 0.464 172 T N 0.995 115.916 114.554 0.612 0.000 2.829 172 T HA 0.272 4.622 4.350 0.001 0.000 0.280 172 T C -0.908 173.955 174.700 0.270 0.000 0.999 172 T CA -0.675 61.670 62.100 0.409 0.000 0.983 172 T CB 1.228 70.271 68.868 0.292 0.000 0.968 172 T HN 0.727 nan 8.240 nan 0.000 0.446 173 c N 4.565 123.104 118.600 -0.101 0.000 2.176 173 c HA 0.422 4.992 4.570 0.001 0.000 0.329 173 c C 0.387 174.369 174.090 -0.179 0.000 1.113 173 c CA -0.594 55.403 56.329 -0.553 0.000 1.562 173 c CB -2.205 39.739 42.510 -0.943 0.000 2.040 173 c HN 1.052 nan 8.230 nan 0.000 0.460 174 H N 3.323 122.351 119.070 -0.070 0.000 2.848 174 H HA 0.489 5.045 4.556 0.001 0.000 0.317 174 H C -0.523 174.760 175.328 -0.075 0.000 1.046 174 H CA 0.588 56.648 56.048 0.020 0.000 1.470 174 H CB 0.659 30.582 29.762 0.268 0.000 1.483 174 H HN 0.504 nan 8.280 nan 0.000 0.548 175 V N 6.349 126.078 119.914 -0.308 0.000 2.443 175 V HA 0.219 4.340 4.120 0.001 0.000 0.293 175 V C -0.541 175.408 176.094 -0.241 0.000 1.021 175 V CA -0.690 61.475 62.300 -0.225 0.000 0.848 175 V CB 1.598 33.297 31.823 -0.207 0.000 0.998 175 V HN 0.863 nan 8.190 nan 0.000 0.424 176 E N 4.120 124.244 120.200 -0.126 0.000 2.195 176 E HA 0.646 4.996 4.350 0.001 0.000 0.271 176 E C -1.130 175.460 176.600 -0.016 0.000 0.923 176 E CA -0.699 55.661 56.400 -0.067 0.000 0.790 176 E CB 2.410 32.116 29.700 0.010 0.000 1.155 176 E HN 0.687 nan 8.360 nan 0.000 0.402 177 H N 2.217 121.221 119.070 -0.110 0.000 3.064 177 H HA 0.167 4.723 4.556 0.001 0.000 0.352 177 H C -2.449 172.851 175.328 -0.046 0.000 1.260 177 H CA -1.800 54.188 56.048 -0.100 0.000 1.160 177 H CB 2.127 31.804 29.762 -0.140 0.000 1.879 177 H HN 0.200 nan 8.280 nan 0.000 0.544 178 P HA -0.148 nan 4.420 nan 0.000 0.218 178 P C 1.366 178.772 177.300 0.176 0.000 1.148 178 P CA 2.188 65.264 63.100 -0.039 0.000 0.822 178 P CB 0.196 31.792 31.700 -0.172 0.000 0.784 179 S N -1.947 114.057 115.700 0.507 0.000 2.447 179 S HA -0.042 4.428 4.470 0.001 0.000 0.233 179 S C 0.720 175.402 174.600 0.137 0.000 1.006 179 S CA 0.627 58.994 58.200 0.278 0.000 0.957 179 S CB -0.839 62.473 63.200 0.187 0.000 0.773 179 S HN -0.081 nan 8.310 nan 0.000 0.507 180 L N 1.713 123.015 121.223 0.131 0.000 2.322 180 L HA 0.520 4.861 4.340 0.001 0.000 0.279 180 L C 1.245 178.135 176.870 0.033 0.000 1.036 180 L CA -0.307 54.562 54.840 0.048 0.000 0.807 180 L CB 1.276 43.342 42.059 0.012 0.000 1.226 180 L HN 0.021 nan 8.230 nan 0.000 0.433 181 K N 0.869 121.278 120.400 0.016 0.000 2.005 181 K HA 0.057 4.377 4.320 0.001 0.000 0.206 181 K C 0.170 176.771 176.600 0.001 0.000 1.044 181 K CA 0.899 57.192 56.287 0.010 0.000 0.942 181 K CB 0.279 32.783 32.500 0.006 0.000 0.727 181 K HN 0.747 nan 8.250 nan 0.000 0.439 182 S N 1.770 117.464 115.700 -0.010 0.000 2.509 182 S HA 0.467 4.938 4.470 0.001 0.000 0.297 182 S C -2.681 171.886 174.600 -0.056 0.000 1.118 182 S CA -1.733 56.453 58.200 -0.023 0.000 1.074 182 S CB 1.705 64.893 63.200 -0.021 0.000 1.038 182 S HN 0.034 nan 8.310 nan 0.000 0.498 183 P HA 0.300 nan 4.420 nan 0.000 0.271 183 P C -0.676 176.493 177.300 -0.218 0.000 1.216 183 P CA -0.299 62.673 63.100 -0.213 0.000 0.776 183 P CB 0.342 31.794 31.700 -0.413 0.000 0.881 184 I N 2.292 122.736 120.570 -0.210 0.000 2.474 184 I HA 0.184 4.354 4.170 0.001 0.000 0.287 184 I C 0.681 176.684 176.117 -0.191 0.000 1.048 184 I CA 0.260 61.468 61.300 -0.154 0.000 1.383 184 I CB 0.736 38.663 38.000 -0.122 0.000 1.412 184 I HN 0.375 nan 8.210 nan 0.000 0.531 185 T N 3.129 117.617 114.554 -0.111 0.000 2.841 185 T HA 0.688 5.039 4.350 0.001 0.000 0.283 185 T C -0.636 174.051 174.700 -0.022 0.000 1.000 185 T CA -0.768 61.294 62.100 -0.062 0.000 0.977 185 T CB 1.860 70.721 68.868 -0.012 0.000 0.979 185 T HN 0.192 nan 8.240 nan 0.000 0.446 186 V N 2.732 122.645 119.914 -0.002 0.000 2.447 186 V HA 0.390 4.510 4.120 0.001 0.000 0.292 186 V C -0.004 176.169 176.094 0.131 0.000 1.021 186 V CA -0.793 61.534 62.300 0.045 0.000 0.850 186 V CB 1.358 33.197 31.823 0.026 0.000 1.005 186 V HN 0.966 nan 8.190 nan 0.000 0.426 187 E N 2.731 123.026 120.200 0.159 0.000 2.314 187 E HA 0.482 4.832 4.350 0.001 0.000 0.262 187 E C -1.269 175.543 176.600 0.353 0.000 1.093 187 E CA -0.503 56.040 56.400 0.238 0.000 0.908 187 E CB 1.904 31.694 29.700 0.149 0.000 1.091 187 E HN 0.635 nan 8.360 nan 0.000 0.425 188 W N 1.158 122.577 121.300 0.200 0.000 3.405 188 W HA 0.300 4.960 4.660 -0.000 0.000 0.329 188 W C -1.435 175.202 176.519 0.196 0.000 1.142 188 W CA -0.394 57.072 57.345 0.201 0.000 1.235 188 W CB 1.013 30.633 29.460 0.266 0.000 1.341 188 W HN 0.332 nan 8.180 nan 0.000 0.481 189 R N 3.915 123.974 120.500 -0.735 0.000 2.750 189 R HA 0.653 4.993 4.340 0.001 0.000 0.281 189 R C -0.133 175.504 176.300 -1.104 0.000 0.972 189 R CA -0.813 54.901 56.100 -0.643 0.000 0.912 189 R CB 2.048 32.179 30.300 -0.282 0.000 1.187 189 R HN 0.543 nan 8.270 nan 0.000 0.464 190 A N 2.847 125.310 122.820 -0.595 0.000 2.810 190 A HA 0.043 4.363 4.320 0.001 0.000 0.247 190 A C 0.430 177.904 177.584 -0.183 0.000 1.576 190 A CA -0.088 51.758 52.037 -0.319 0.000 1.294 190 A CB -0.437 18.602 19.000 0.063 0.000 0.976 190 A HN 0.666 nan 8.150 nan 0.000 0.631 191 Q N 0.000 119.648 119.800 -0.253 0.000 2.315 191 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 191 Q CA 0.000 55.719 55.803 -0.141 0.000 1.022 191 Q CB 0.000 28.646 28.738 -0.152 0.000 1.108 191 Q HN 0.000 nan 8.270 nan 0.000 0.481