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 2p2l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVSLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLCP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 Q N 3.376 123.196 119.800 0.035 0.000 2.267 2 Q HA 0.750 5.088 4.340 -0.003 0.000 0.255 2 Q C -0.757 175.272 176.000 0.048 0.000 0.923 2 Q CA -0.116 55.709 55.803 0.038 0.000 0.925 2 Q CB 1.635 30.395 28.738 0.036 0.000 1.195 2 Q HN 0.762 nan 8.270 nan 0.000 0.417 3 A N 5.213 128.063 122.820 0.051 0.000 2.331 3 A HA 0.561 4.879 4.320 -0.003 0.000 0.283 3 A C -0.641 176.986 177.584 0.072 0.000 1.142 3 A CA -0.459 51.619 52.037 0.068 0.000 0.812 3 A CB 0.391 19.433 19.000 0.070 0.000 1.074 3 A HN 0.823 nan 8.150 nan 0.000 0.497 4 I N 1.740 122.366 120.570 0.093 0.000 2.466 4 I HA 0.321 4.489 4.170 -0.003 0.000 0.289 4 I C -0.091 176.104 176.117 0.130 0.000 1.026 4 I CA -0.498 60.857 61.300 0.092 0.000 1.078 4 I CB 2.189 40.245 38.000 0.094 0.000 1.249 4 I HN 0.730 nan 8.210 nan 0.000 0.429 5 K N 6.043 126.499 120.400 0.094 0.000 2.240 5 K HA 0.511 4.829 4.320 -0.003 0.000 0.271 5 K C -1.286 175.348 176.600 0.057 0.000 1.018 5 K CA -0.362 55.980 56.287 0.092 0.000 0.874 5 K CB 1.426 33.872 32.500 -0.091 0.000 1.098 5 K HN 0.710 nan 8.250 nan 0.000 0.458 6 C N 5.345 124.746 119.300 0.169 0.000 2.340 6 C HA 0.637 5.095 4.460 -0.003 0.000 0.323 6 C C -0.946 174.163 174.990 0.199 0.000 1.260 6 C CA -0.425 58.686 59.018 0.156 0.000 1.464 6 C CB 0.286 28.154 27.740 0.215 0.000 2.156 6 C HN 0.639 nan 8.230 nan 0.000 0.476 7 V N 6.612 126.583 119.914 0.095 0.000 2.513 7 V HA 0.518 4.636 4.120 -0.003 0.000 0.299 7 V C -0.200 175.950 176.094 0.093 0.000 1.035 7 V CA -0.487 61.881 62.300 0.113 0.000 0.889 7 V CB 1.854 33.676 31.823 -0.000 0.000 0.988 7 V HN 0.709 nan 8.190 nan 0.000 0.440 8 V N 5.625 125.607 119.914 0.113 0.000 2.350 8 V HA 0.561 4.679 4.120 -0.003 0.000 0.276 8 V C -0.006 176.066 176.094 -0.038 0.000 1.028 8 V CA -0.371 61.955 62.300 0.043 0.000 0.860 8 V CB 1.449 33.322 31.823 0.083 0.000 0.990 8 V HN 0.754 nan 8.190 nan 0.000 0.453 9 V N 2.371 122.208 119.914 -0.129 0.000 3.046 9 V HA 1.165 5.283 4.120 -0.003 0.000 0.316 9 V C 0.080 175.805 176.094 -0.615 0.000 1.104 9 V CA 0.046 62.145 62.300 -0.334 0.000 1.006 9 V CB 1.623 33.307 31.823 -0.231 0.000 1.058 9 V HN 1.434 nan 8.190 nan 0.000 0.440 10 G N 1.060 109.100 108.800 -1.268 0.000 2.359 10 G HA2 0.251 4.209 3.960 -0.003 0.000 0.314 10 G HA3 0.251 4.209 3.960 -0.003 0.000 0.314 10 G C -1.591 172.836 174.900 -0.788 0.000 1.364 10 G CA -0.555 43.686 45.100 -1.431 0.000 0.978 10 G HN 0.950 nan 8.290 nan 0.000 0.615 11 D N 0.029 120.366 120.400 -0.104 0.000 2.419 11 D HA 0.439 5.077 4.640 -0.003 0.000 0.236 11 D C 1.395 177.756 176.300 0.103 0.000 1.165 11 D CA 1.263 55.421 54.000 0.264 0.000 0.882 11 D CB 0.508 41.508 40.800 0.333 0.000 1.201 11 D HN 0.852 nan 8.370 nan 0.000 0.443 12 G N -0.066 108.823 108.800 0.148 0.000 2.321 12 G HA2 0.307 4.265 3.960 -0.003 0.000 0.237 12 G HA3 0.307 4.265 3.960 -0.003 0.000 0.237 12 G C 0.765 175.713 174.900 0.080 0.000 1.282 12 G CA 0.268 45.425 45.100 0.096 0.000 0.886 12 G HN 0.964 nan 8.290 nan 0.000 0.528 13 A N 0.195 123.045 122.820 0.051 0.000 3.021 13 A HA -0.205 4.113 4.320 -0.003 0.000 0.257 13 A C 1.838 179.449 177.584 0.044 0.000 1.277 13 A CA 2.002 54.065 52.037 0.044 0.000 1.012 13 A CB -2.207 16.823 19.000 0.051 0.000 1.147 13 A HN 2.261 nan 8.150 nan 0.000 0.861 14 V N -3.577 116.359 119.914 0.037 0.000 3.129 14 V HA 0.509 4.627 4.120 -0.003 0.000 0.259 14 V C 1.833 177.927 176.094 0.001 0.000 1.116 14 V CA 1.466 63.782 62.300 0.027 0.000 1.127 14 V CB -0.180 31.660 31.823 0.029 0.000 0.742 14 V HN 2.521 nan 8.190 nan 0.000 0.474 15 G N 0.281 109.081 108.800 -0.000 0.000 2.151 15 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.156 15 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.156 15 G C 0.465 175.356 174.900 -0.015 0.000 1.017 15 G CA 0.273 45.375 45.100 0.002 0.000 0.686 15 G HN 0.474 nan 8.290 nan 0.000 0.503 16 K N -0.414 119.971 120.400 -0.025 0.000 2.001 16 K HA -0.039 4.279 4.320 -0.003 0.000 0.208 16 K C 2.579 179.175 176.600 -0.006 0.000 1.048 16 K CA 1.820 58.097 56.287 -0.017 0.000 0.932 16 K CB -0.265 32.218 32.500 -0.028 0.000 0.715 16 K HN 0.291 nan 8.250 nan 0.000 0.437 17 T N 1.056 115.593 114.554 -0.028 0.000 2.708 17 T HA -0.165 4.183 4.350 -0.003 0.000 0.266 17 T C 2.170 176.751 174.700 -0.198 0.000 1.037 17 T CA 1.260 63.316 62.100 -0.073 0.000 1.146 17 T CB -0.406 68.430 68.868 -0.054 0.000 0.865 17 T HN 0.294 nan 8.240 nan 0.000 0.435 18 C N 0.899 120.088 119.300 -0.184 0.000 2.425 18 C HA 0.048 4.506 4.460 -0.003 0.000 0.277 18 C C 2.622 177.554 174.990 -0.096 0.000 1.280 18 C CA 0.082 58.952 59.018 -0.247 0.000 1.744 18 C CB -1.403 26.190 27.740 -0.246 0.000 1.989 18 C HN 0.494 nan 8.230 nan 0.000 0.491 19 L N 0.632 121.852 121.223 -0.005 0.000 1.990 19 L HA -0.170 4.168 4.340 -0.003 0.000 0.213 19 L C 2.361 179.298 176.870 0.111 0.000 1.072 19 L CA 1.983 56.875 54.840 0.086 0.000 0.755 19 L CB -0.538 41.573 42.059 0.087 0.000 0.889 19 L HN 0.307 nan 8.230 nan 0.000 0.432 20 L N -1.198 120.039 121.223 0.024 0.000 2.056 20 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 20 L C 2.484 179.148 176.870 -0.344 0.000 1.078 20 L CA 1.409 56.221 54.840 -0.047 0.000 0.749 20 L CB -0.455 41.637 42.059 0.056 0.000 0.901 20 L HN 0.289 nan 8.230 nan 0.000 0.433 21 I N -1.111 119.073 120.570 -0.645 0.000 2.252 21 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 21 I C 2.826 178.729 176.117 -0.356 0.000 1.102 21 I CA 1.183 62.002 61.300 -0.801 0.000 1.385 21 I CB -0.276 37.233 38.000 -0.818 0.000 1.064 21 I HN 0.185 nan 8.210 nan 0.000 0.414 22 S N -0.014 115.580 115.700 -0.177 0.000 2.368 22 S HA -0.245 4.223 4.470 -0.003 0.000 0.225 22 S C 2.150 176.755 174.600 0.008 0.000 1.030 22 S CA 1.365 59.556 58.200 -0.014 0.000 0.999 22 S CB -0.360 62.916 63.200 0.126 0.000 0.844 22 S HN 0.463 nan 8.310 nan 0.000 0.459 23 Y N 2.394 122.623 120.300 -0.118 0.000 2.163 23 Y HA -0.110 4.438 4.550 -0.003 0.000 0.288 23 Y C 2.826 178.601 175.900 -0.209 0.000 1.136 23 Y CA 2.278 60.281 58.100 -0.162 0.000 1.147 23 Y CB -1.069 37.194 38.460 -0.329 0.000 0.987 23 Y HN 0.481 nan 8.280 nan 0.000 0.509 24 T N -3.990 110.390 114.554 -0.290 0.000 2.985 24 T HA -0.086 4.262 4.350 -0.003 0.000 0.266 24 T C 1.555 176.106 174.700 -0.248 0.000 1.076 24 T CA 1.494 63.397 62.100 -0.327 0.000 1.135 24 T CB -0.790 67.940 68.868 -0.229 0.000 0.890 24 T HN 0.467 nan 8.240 nan 0.000 0.480 25 T N -1.853 112.575 114.554 -0.210 0.000 3.003 25 T HA 0.230 4.578 4.350 -0.003 0.000 0.261 25 T C 0.740 175.377 174.700 -0.104 0.000 1.003 25 T CA -0.011 62.008 62.100 -0.135 0.000 0.917 25 T CB -0.244 68.555 68.868 -0.116 0.000 1.084 25 T HN 0.257 nan 8.240 nan 0.000 0.522 26 N N 1.261 119.895 118.700 -0.109 0.000 2.741 26 N HA -0.127 4.610 4.740 -0.003 0.000 0.251 26 N C -0.131 175.367 175.510 -0.021 0.000 1.112 26 N CA 1.051 54.066 53.050 -0.058 0.000 0.750 26 N CB -1.557 36.894 38.487 -0.060 0.000 1.119 26 N HN 0.948 nan 8.380 nan 0.000 0.561 27 A N -0.234 122.570 122.820 -0.027 0.000 2.414 27 A HA 0.708 5.026 4.320 -0.003 0.000 0.306 27 A C -0.779 176.823 177.584 0.030 0.000 1.054 27 A CA -0.637 51.406 52.037 0.010 0.000 0.724 27 A CB 1.181 20.174 19.000 -0.012 0.000 1.267 27 A HN 0.132 nan 8.150 nan 0.000 0.418 28 F N 3.244 123.155 119.950 -0.064 0.000 2.408 28 F HA 0.632 5.157 4.527 -0.003 0.000 0.344 28 F C -1.897 173.867 175.800 -0.061 0.000 1.112 28 F CA -1.824 56.135 58.000 -0.068 0.000 1.096 28 F CB 1.031 40.002 39.000 -0.049 0.000 1.129 28 F HN 0.406 nan 8.300 nan 0.000 0.486 29 P HA 0.242 nan 4.420 nan 0.000 0.270 29 P C 0.028 177.233 177.300 -0.158 0.000 1.223 29 P CA -0.251 62.641 63.100 -0.346 0.000 0.785 29 P CB 0.505 31.939 31.700 -0.444 0.000 0.923 30 G N 0.306 109.076 108.800 -0.049 0.000 2.624 30 G HA2 0.013 3.971 3.960 -0.003 0.000 0.217 30 G HA3 0.013 3.971 3.960 -0.003 0.000 0.217 30 G C 0.900 175.799 174.900 -0.003 0.000 1.506 30 G CA -0.058 45.055 45.100 0.021 0.000 1.072 30 G HN 0.490 nan 8.290 nan 0.000 0.568 31 E N -1.496 118.714 120.200 0.016 0.000 2.110 31 E HA -0.069 4.279 4.350 -0.003 0.000 0.193 31 E C -0.143 176.344 176.600 -0.188 0.000 0.988 31 E CA 0.824 57.184 56.400 -0.066 0.000 0.804 31 E CB -0.188 29.489 29.700 -0.038 0.000 0.745 31 E HN 0.347 nan 8.360 nan 0.000 0.458 32 Y N -0.020 120.268 120.300 -0.020 0.000 2.335 32 Y HA 0.391 4.939 4.550 -0.003 0.000 0.339 32 Y C -0.253 175.621 175.900 -0.043 0.000 0.987 32 Y CA -0.559 57.528 58.100 -0.021 0.000 1.140 32 Y CB 0.937 39.392 38.460 -0.008 0.000 1.173 32 Y HN -0.097 nan 8.280 nan 0.000 0.486 33 I N 5.956 126.556 120.570 0.051 0.000 2.465 33 I HA 0.392 4.560 4.170 -0.003 0.000 0.291 33 I C -2.238 173.903 176.117 0.039 0.000 1.014 33 I CA -2.328 58.963 61.300 -0.016 0.000 1.093 33 I CB 1.765 39.707 38.000 -0.097 0.000 1.267 33 I HN 0.404 nan 8.210 nan 0.000 0.431 34 P HA 0.087 nan 4.420 nan 0.000 0.269 34 P C 0.908 178.249 177.300 0.067 0.000 1.209 34 P CA -0.211 62.940 63.100 0.085 0.000 0.776 34 P CB 0.560 32.348 31.700 0.146 0.000 0.876 35 T N -1.255 113.344 114.554 0.076 0.000 2.777 35 T HA 0.010 4.358 4.350 -0.003 0.000 0.266 35 T C 0.635 175.383 174.700 0.080 0.000 1.040 35 T CA 0.711 62.852 62.100 0.067 0.000 1.141 35 T CB -0.217 68.692 68.868 0.068 0.000 0.868 35 T HN 0.192 nan 8.240 nan 0.000 0.444 36 V N 1.523 121.500 119.914 0.104 0.000 2.488 36 V HA 0.405 4.523 4.120 -0.003 0.000 0.293 36 V C -0.734 175.467 176.094 0.178 0.000 1.027 36 V CA -1.529 60.847 62.300 0.127 0.000 0.862 36 V CB 1.328 33.212 31.823 0.102 0.000 1.008 36 V HN 0.505 nan 8.190 nan 0.000 0.428 37 F N 3.424 123.385 119.950 0.018 0.000 2.572 37 F HA 0.176 4.701 4.527 -0.003 0.000 0.370 37 F C 1.011 176.837 175.800 0.045 0.000 1.103 37 F CA 0.069 58.079 58.000 0.017 0.000 1.286 37 F CB 0.585 39.570 39.000 -0.025 0.000 1.105 37 F HN 0.545 nan 8.300 nan 0.000 0.583 38 D N 3.703 123.888 120.400 -0.359 0.000 2.362 38 D HA -0.019 4.619 4.640 -0.003 0.000 0.238 38 D C -0.335 175.751 176.300 -0.356 0.000 1.212 38 D CA 0.168 53.972 54.000 -0.327 0.000 0.902 38 D CB 0.338 40.949 40.800 -0.315 0.000 1.180 38 D HN 0.392 nan 8.370 nan 0.000 0.445 39 N N 0.797 119.261 118.700 -0.394 0.000 2.452 39 N HA 0.072 4.810 4.740 -0.003 0.000 0.266 39 N C -0.774 174.524 175.510 -0.352 0.000 1.209 39 N CA 0.410 53.163 53.050 -0.496 0.000 0.929 39 N CB 0.024 38.004 38.487 -0.846 0.000 1.063 39 N HN 0.307 nan 8.380 nan 0.000 0.472 40 Y N -0.434 119.656 120.300 -0.350 0.000 2.562 40 Y HA 0.500 5.048 4.550 -0.003 0.000 0.343 40 Y C 0.588 176.414 175.900 -0.123 0.000 1.025 40 Y CA -0.800 57.169 58.100 -0.219 0.000 1.082 40 Y CB 1.837 40.211 38.460 -0.143 0.000 1.264 40 Y HN 0.502 nan 8.280 nan 0.000 0.478 41 S N 1.018 116.746 115.700 0.048 0.000 2.618 41 S HA 0.952 5.420 4.470 -0.003 0.000 0.277 41 S C -1.462 173.173 174.600 0.059 0.000 1.138 41 S CA -0.755 57.483 58.200 0.063 0.000 0.844 41 S CB 1.930 65.153 63.200 0.038 0.000 1.127 41 S HN 0.974 nan 8.310 nan 0.000 0.474 42 A N 1.359 124.217 122.820 0.064 0.000 2.475 42 A HA 0.781 5.099 4.320 -0.003 0.000 0.301 42 A C -1.196 176.417 177.584 0.048 0.000 1.059 42 A CA -0.906 51.158 52.037 0.045 0.000 0.710 42 A CB 1.087 20.108 19.000 0.036 0.000 1.288 42 A HN 0.731 nan 8.150 nan 0.000 0.408 43 N N 0.471 119.191 118.700 0.033 0.000 2.408 43 N HA 0.497 5.235 4.740 -0.003 0.000 0.257 43 N C -0.693 174.839 175.510 0.037 0.000 1.064 43 N CA 0.158 53.229 53.050 0.034 0.000 0.952 43 N CB 1.210 39.710 38.487 0.023 0.000 1.093 43 N HN 0.379 nan 8.380 nan 0.000 0.490 44 V N 2.746 122.689 119.914 0.049 0.000 2.864 44 V HA 0.479 4.597 4.120 -0.003 0.000 0.314 44 V C -0.111 176.011 176.094 0.047 0.000 1.073 44 V CA -0.892 61.440 62.300 0.053 0.000 0.956 44 V CB 2.065 33.934 31.823 0.077 0.000 1.023 44 V HN 0.482 nan 8.190 nan 0.000 0.435 45 M N 3.314 122.940 119.600 0.043 0.000 2.180 45 M HA 0.546 5.024 4.480 -0.003 0.000 0.350 45 M C -0.887 175.439 176.300 0.043 0.000 1.125 45 M CA -0.438 54.884 55.300 0.037 0.000 1.031 45 M CB 1.230 33.848 32.600 0.030 0.000 1.623 45 M HN 0.376 nan 8.290 nan 0.000 0.451 46 V N 3.561 123.500 119.914 0.042 0.000 2.483 46 V HA 0.246 4.364 4.120 -0.003 0.000 0.297 46 V C -0.370 175.745 176.094 0.034 0.000 1.027 46 V CA -0.874 61.452 62.300 0.042 0.000 0.855 46 V CB 1.807 33.660 31.823 0.049 0.000 0.995 46 V HN 0.869 nan 8.190 nan 0.000 0.424 47 D N 4.798 125.217 120.400 0.031 0.000 2.813 47 D HA -0.196 4.442 4.640 -0.003 0.000 0.218 47 D C 1.256 177.570 176.300 0.023 0.000 1.240 47 D CA 1.844 55.859 54.000 0.026 0.000 0.644 47 D CB -0.799 40.016 40.800 0.024 0.000 0.966 47 D HN 1.308 nan 8.370 nan 0.000 0.398 48 G N -1.293 107.521 108.800 0.023 0.000 2.436 48 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.204 48 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.204 48 G C 0.335 175.247 174.900 0.021 0.000 1.026 48 G CA 0.107 45.219 45.100 0.020 0.000 0.658 48 G HN 0.379 nan 8.290 nan 0.000 0.499 49 K N 1.009 121.423 120.400 0.024 0.000 2.395 49 K HA 0.580 4.898 4.320 -0.003 0.000 0.247 49 K C -2.976 173.641 176.600 0.028 0.000 0.973 49 K CA -1.869 54.432 56.287 0.024 0.000 0.828 49 K CB 2.928 35.442 32.500 0.023 0.000 1.272 49 K HN 0.036 nan 8.250 nan 0.000 0.439 50 P HA 0.213 nan 4.420 nan 0.000 0.281 50 P C -0.886 176.436 177.300 0.036 0.000 1.252 50 P CA -0.459 62.659 63.100 0.030 0.000 0.778 50 P CB 1.027 32.742 31.700 0.026 0.000 0.895 51 V N 3.427 123.367 119.914 0.044 0.000 2.823 51 V HA 0.455 4.573 4.120 -0.003 0.000 0.312 51 V C -0.602 175.527 176.094 0.059 0.000 1.072 51 V CA -0.900 61.432 62.300 0.053 0.000 0.937 51 V CB 2.134 33.993 31.823 0.060 0.000 1.013 51 V HN 0.507 nan 8.190 nan 0.000 0.430 52 N N 3.997 122.735 118.700 0.063 0.000 2.444 52 N HA 0.476 5.214 4.740 -0.003 0.000 0.262 52 N C -1.169 174.398 175.510 0.096 0.000 0.974 52 N CA -0.498 52.594 53.050 0.071 0.000 0.933 52 N CB 1.383 39.906 38.487 0.061 0.000 1.137 52 N HN 0.570 nan 8.380 nan 0.000 0.498 53 L N 3.963 125.252 121.223 0.110 0.000 2.255 53 L HA 0.641 4.979 4.340 -0.003 0.000 0.289 53 L C 0.122 177.090 176.870 0.164 0.000 1.046 53 L CA -0.306 54.621 54.840 0.146 0.000 0.816 53 L CB 0.513 42.671 42.059 0.164 0.000 1.197 53 L HN 0.589 nan 8.230 nan 0.000 0.427 54 G N 6.400 115.327 108.800 0.211 0.000 2.335 54 G HA2 0.558 4.515 3.960 -0.003 0.000 0.316 54 G HA3 0.558 4.515 3.960 -0.003 0.000 0.316 54 G C -1.068 174.059 174.900 0.378 0.000 1.129 54 G CA -0.573 44.680 45.100 0.256 0.000 0.899 54 G HN 0.574 nan 8.290 nan 0.000 0.448 55 L N 1.886 123.274 121.223 0.275 0.000 2.296 55 L HA 0.523 4.861 4.340 -0.003 0.000 0.286 55 L C -1.073 175.954 176.870 0.261 0.000 1.023 55 L CA -0.817 54.226 54.840 0.339 0.000 0.812 55 L CB 1.778 43.981 42.059 0.240 0.000 1.223 55 L HN 0.478 nan 8.230 nan 0.000 0.421 56 W N 1.973 123.353 121.300 0.133 0.000 2.600 56 W HA 0.369 5.027 4.660 -0.003 0.000 0.325 56 W C -0.001 176.585 176.519 0.112 0.000 1.034 56 W CA -0.612 56.797 57.345 0.108 0.000 1.226 56 W CB 1.154 30.662 29.460 0.079 0.000 1.379 56 W HN 0.304 nan 8.180 nan 0.000 0.466 57 D N 1.163 121.740 120.400 0.296 0.000 2.354 57 D HA 0.513 5.151 4.640 -0.003 0.000 0.247 57 D C 0.047 176.463 176.300 0.194 0.000 1.138 57 D CA 0.265 54.395 54.000 0.218 0.000 0.958 57 D CB 1.359 42.287 40.800 0.213 0.000 1.144 57 D HN 0.334 nan 8.370 nan 0.000 0.458 58 T N -1.899 112.727 114.554 0.121 0.000 2.901 58 T HA 0.792 5.140 4.350 -0.003 0.000 0.293 58 T C 0.182 174.928 174.700 0.077 0.000 1.084 58 T CA -0.414 61.744 62.100 0.097 0.000 1.008 58 T CB 1.625 70.521 68.868 0.047 0.000 1.170 58 T HN 0.297 nan 8.240 nan 0.000 0.509 59 A N 1.432 124.306 122.820 0.091 0.000 3.334 59 A HA 0.931 5.249 4.320 -0.003 0.000 0.201 59 A C 1.170 178.826 177.584 0.120 0.000 2.125 59 A CA 0.242 52.337 52.037 0.097 0.000 1.573 59 A CB -0.804 18.258 19.000 0.103 0.000 1.197 59 A HN 1.216 nan 8.150 nan 0.000 0.371 60 G N -1.210 107.685 108.800 0.157 0.000 2.641 60 G HA2 0.450 4.408 3.960 -0.003 0.000 0.239 60 G HA3 0.450 4.408 3.960 -0.003 0.000 0.239 60 G C -0.228 174.844 174.900 0.287 0.000 1.402 60 G CA -0.279 44.961 45.100 0.233 0.000 1.046 60 G HN 0.685 nan 8.290 nan 0.000 0.565 61 Q N -0.417 119.575 119.800 0.319 0.000 2.283 61 Q HA 0.002 4.340 4.340 -0.003 0.000 0.301 61 Q C 1.376 177.415 176.000 0.064 0.000 1.063 61 Q CA 0.289 56.231 55.803 0.231 0.000 0.952 61 Q CB 0.805 29.616 28.738 0.122 0.000 1.166 61 Q HN 0.622 nan 8.270 nan 0.000 0.381 62 E N 3.494 123.693 120.200 -0.002 0.000 2.114 62 E HA -0.262 4.086 4.350 -0.003 0.000 0.199 62 E C 0.467 176.922 176.600 -0.243 0.000 1.008 62 E CA 2.653 58.953 56.400 -0.167 0.000 0.810 62 E CB 0.051 29.480 29.700 -0.452 0.000 0.739 62 E HN 0.831 nan 8.360 nan 0.000 0.456 63 D N -1.535 118.633 120.400 -0.387 0.000 2.263 63 D HA -0.166 4.472 4.640 -0.003 0.000 0.208 63 D C 0.540 176.563 176.300 -0.462 0.000 0.971 63 D CA 1.052 54.750 54.000 -0.503 0.000 0.867 63 D CB -0.041 40.304 40.800 -0.759 0.000 0.929 63 D HN 0.399 nan 8.370 nan 0.000 0.492 64 Y N -0.432 119.896 120.300 0.045 0.000 2.557 64 Y HA 0.237 4.785 4.550 -0.003 0.000 0.247 64 Y C 0.194 176.124 175.900 0.050 0.000 1.164 64 Y CA -0.859 57.268 58.100 0.046 0.000 1.218 64 Y CB 0.128 38.614 38.460 0.043 0.000 1.210 64 Y HN -0.184 nan 8.280 nan 0.000 0.529 65 D N 1.702 122.171 120.400 0.115 0.000 2.396 65 D HA 0.108 4.746 4.640 -0.003 0.000 0.225 65 D C 1.339 177.687 176.300 0.081 0.000 1.121 65 D CA -0.335 53.724 54.000 0.099 0.000 0.853 65 D CB 0.892 41.742 40.800 0.082 0.000 1.043 65 D HN 0.438 nan 8.370 nan 0.000 0.500 66 R N 3.185 123.734 120.500 0.082 0.000 2.159 66 R HA -0.110 4.228 4.340 -0.003 0.000 0.237 66 R C 1.470 177.801 176.300 0.052 0.000 1.131 66 R CA 0.872 57.009 56.100 0.062 0.000 0.982 66 R CB -0.312 30.019 30.300 0.052 0.000 0.868 66 R HN 0.375 nan 8.270 nan 0.000 0.453 67 L N 0.488 121.753 121.223 0.071 0.000 2.376 67 L HA 0.063 4.401 4.340 -0.003 0.000 0.219 67 L C 0.276 177.218 176.870 0.121 0.000 1.133 67 L CA 0.344 55.237 54.840 0.090 0.000 0.816 67 L CB -0.017 42.110 42.059 0.114 0.000 0.933 67 L HN 0.158 nan 8.230 nan 0.000 0.449 68 R N -1.198 119.367 120.500 0.109 0.000 3.158 68 R HA -0.180 4.158 4.340 -0.003 0.000 0.244 68 R C -1.792 174.583 176.300 0.125 0.000 0.900 68 R CA 0.631 56.805 56.100 0.124 0.000 0.618 68 R CB -1.833 28.625 30.300 0.263 0.000 1.061 68 R HN 0.309 nan 8.270 nan 0.000 0.471 69 P HA -0.147 nan 4.420 nan 0.000 0.219 69 P C 1.444 178.677 177.300 -0.112 0.000 1.150 69 P CA 0.576 63.734 63.100 0.097 0.000 0.814 69 P CB 0.132 31.976 31.700 0.240 0.000 0.787 70 L N -0.325 120.846 121.223 -0.086 0.000 2.217 70 L HA 0.019 4.357 4.340 -0.003 0.000 0.211 70 L C 2.117 178.881 176.870 -0.176 0.000 1.107 70 L CA 1.808 56.571 54.840 -0.129 0.000 0.783 70 L CB -0.963 41.048 42.059 -0.079 0.000 0.919 70 L HN -0.141 nan 8.230 nan 0.000 0.442 71 S N -2.359 113.233 115.700 -0.180 0.000 2.475 71 S HA 0.185 4.653 4.470 -0.003 0.000 0.224 71 S C -0.376 173.940 174.600 -0.474 0.000 1.042 71 S CA 0.037 58.053 58.200 -0.307 0.000 0.935 71 S CB 0.110 63.112 63.200 -0.330 0.000 0.801 71 S HN 0.264 nan 8.310 nan 0.000 0.509 72 Y N 1.531 121.742 120.300 -0.147 0.000 2.346 72 Y HA 0.450 4.998 4.550 -0.004 0.000 0.332 72 Y C -2.616 173.167 175.900 -0.196 0.000 0.985 72 Y CA -2.449 55.583 58.100 -0.112 0.000 1.112 72 Y CB 1.225 39.668 38.460 -0.028 0.000 1.170 72 Y HN 0.045 nan 8.280 nan 0.000 0.447 73 P HA 0.003 nan 4.420 nan 0.000 0.288 73 P C -0.726 176.451 177.300 -0.205 0.000 1.291 73 P CA -0.659 62.414 63.100 -0.044 0.000 0.766 73 P CB 0.563 32.275 31.700 0.019 0.000 1.242 74 Q N -0.332 119.374 119.800 -0.156 0.000 2.286 74 Q HA 0.064 4.402 4.340 -0.003 0.000 0.290 74 Q C -0.558 175.336 176.000 -0.178 0.000 1.049 74 Q CA 0.523 56.225 55.803 -0.168 0.000 0.923 74 Q CB -0.134 28.538 28.738 -0.110 0.000 1.183 74 Q HN 0.334 nan 8.270 nan 0.000 0.383 75 T N 4.112 118.554 114.554 -0.186 0.000 2.869 75 T HA 0.074 4.422 4.350 -0.003 0.000 0.295 75 T C 0.098 174.746 174.700 -0.087 0.000 0.987 75 T CA -0.649 61.350 62.100 -0.167 0.000 1.109 75 T CB 0.722 69.497 68.868 -0.156 0.000 0.932 75 T HN 0.587 nan 8.240 nan 0.000 0.518 76 D N 0.935 121.302 120.400 -0.055 0.000 2.338 76 D HA 0.175 4.813 4.640 -0.003 0.000 0.208 76 D C 0.372 176.671 176.300 -0.001 0.000 0.997 76 D CA 0.545 54.535 54.000 -0.017 0.000 0.880 76 D CB 0.719 41.522 40.800 0.006 0.000 0.980 76 D HN 0.272 nan 8.370 nan 0.000 0.509 77 V N 0.014 119.930 119.914 0.003 0.000 3.000 77 V HA 0.371 4.489 4.120 -0.003 0.000 0.300 77 V C -1.672 174.433 176.094 0.018 0.000 1.251 77 V CA -0.461 61.849 62.300 0.017 0.000 0.972 77 V CB 2.361 34.200 31.823 0.026 0.000 1.065 77 V HN -0.100 nan 8.190 nan 0.000 0.431 78 S N 6.184 121.899 115.700 0.024 0.000 2.500 78 S HA 0.703 5.171 4.470 -0.003 0.000 0.301 78 S C -0.850 173.760 174.600 0.018 0.000 1.092 78 S CA -0.557 57.660 58.200 0.029 0.000 1.030 78 S CB 1.522 64.753 63.200 0.052 0.000 1.031 78 S HN 0.663 nan 8.310 nan 0.000 0.483 79 L N 3.683 124.906 121.223 -0.001 0.000 2.264 79 L HA 0.500 4.838 4.340 -0.003 0.000 0.287 79 L C -0.601 176.257 176.870 -0.019 0.000 1.039 79 L CA -0.333 54.484 54.840 -0.037 0.000 0.829 79 L CB 0.254 42.251 42.059 -0.104 0.000 1.211 79 L HN 0.510 nan 8.230 nan 0.000 0.427 80 I N 2.753 123.341 120.570 0.029 0.000 2.337 80 I HA 0.188 4.356 4.170 -0.003 0.000 0.291 80 I C -0.141 176.017 176.117 0.068 0.000 1.046 80 I CA -0.135 61.195 61.300 0.050 0.000 1.324 80 I CB 1.000 39.099 38.000 0.165 0.000 1.409 80 I HN 0.613 nan 8.210 nan 0.000 0.494 81 C N 7.058 126.344 119.300 -0.023 0.000 2.355 81 C HA 0.693 5.150 4.460 -0.003 0.000 0.332 81 C C -0.127 174.929 174.990 0.109 0.000 1.255 81 C CA -0.609 58.397 59.018 -0.019 0.000 1.792 81 C CB 0.322 28.001 27.740 -0.102 0.000 2.300 81 C HN 0.672 nan 8.230 nan 0.000 0.515 82 F N 0.584 120.578 119.950 0.073 0.000 2.599 82 F HA 0.706 5.231 4.527 -0.003 0.000 0.311 82 F C -0.269 175.591 175.800 0.100 0.000 1.076 82 F CA -0.771 57.306 58.000 0.129 0.000 0.937 82 F CB 0.999 40.161 39.000 0.269 0.000 1.282 82 F HN 0.422 nan 8.300 nan 0.000 0.460 83 S N 2.992 118.763 115.700 0.118 0.000 2.523 83 S HA 0.321 4.789 4.470 -0.003 0.000 0.275 83 S C 0.892 175.549 174.600 0.095 0.000 1.281 83 S CA -0.682 57.521 58.200 0.004 0.000 1.050 83 S CB 0.447 63.687 63.200 0.066 0.000 0.937 83 S HN 0.833 nan 8.310 nan 0.000 0.492 84 L N 4.476 125.660 121.223 -0.065 0.000 2.353 84 L HA -0.047 4.291 4.340 -0.003 0.000 0.220 84 L C 1.659 178.571 176.870 0.070 0.000 1.133 84 L CA 0.822 55.687 54.840 0.042 0.000 0.798 84 L CB -0.391 41.651 42.059 -0.030 0.000 0.922 84 L HN 0.789 nan 8.230 nan 0.000 0.445 85 V N -5.614 114.336 119.914 0.059 0.000 3.271 85 V HA 0.234 4.351 4.120 -0.003 0.000 0.327 85 V C 0.531 176.673 176.094 0.081 0.000 1.389 85 V CA -0.236 62.097 62.300 0.055 0.000 1.156 85 V CB 0.449 32.290 31.823 0.029 0.000 1.103 85 V HN 0.183 nan 8.190 nan 0.000 0.453 86 S N 1.134 116.912 115.700 0.131 0.000 2.539 86 S HA 0.560 5.028 4.470 -0.003 0.000 0.235 86 S C -1.729 172.990 174.600 0.199 0.000 1.326 86 S CA -0.927 57.363 58.200 0.149 0.000 1.183 86 S CB 1.640 64.932 63.200 0.154 0.000 1.073 86 S HN 0.253 nan 8.310 nan 0.000 0.480 87 P HA -0.091 nan 4.420 nan 0.000 0.217 87 P C 1.426 178.843 177.300 0.195 0.000 1.148 87 P CA 1.326 64.532 63.100 0.177 0.000 0.828 87 P CB 0.162 31.930 31.700 0.115 0.000 0.783 88 A N 0.025 122.936 122.820 0.152 0.000 1.933 88 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 88 A C 2.393 180.080 177.584 0.172 0.000 1.175 88 A CA 2.196 54.312 52.037 0.131 0.000 0.628 88 A CB -1.598 17.465 19.000 0.105 0.000 0.814 88 A HN 0.345 nan 8.150 nan 0.000 0.444 89 S N -1.326 114.515 115.700 0.234 0.000 2.402 89 S HA -0.146 4.322 4.470 -0.003 0.000 0.229 89 S C 1.796 176.608 174.600 0.353 0.000 1.021 89 S CA 1.369 59.756 58.200 0.312 0.000 0.974 89 S CB -0.616 62.779 63.200 0.326 0.000 0.800 89 S HN 0.494 nan 8.310 nan 0.000 0.484 90 F N 2.919 122.922 119.950 0.088 0.000 2.128 90 F HA 0.115 4.640 4.527 -0.004 0.000 0.295 90 F C 2.420 178.131 175.800 -0.148 0.000 1.100 90 F CA 1.638 59.499 58.000 -0.232 0.000 1.260 90 F CB -0.779 37.995 39.000 -0.376 0.000 1.009 90 F HN 0.245 nan 8.300 nan 0.000 0.476 91 E N 0.649 120.787 120.200 -0.103 0.000 2.160 91 E HA -0.231 4.117 4.350 -0.003 0.000 0.195 91 E C 1.783 178.304 176.600 -0.133 0.000 0.991 91 E CA 1.566 57.857 56.400 -0.182 0.000 0.810 91 E CB -0.594 29.073 29.700 -0.056 0.000 0.742 91 E HN 0.298 nan 8.360 nan 0.000 0.466 92 N N -0.440 118.254 118.700 -0.010 0.000 2.520 92 N HA -0.080 4.658 4.740 -0.003 0.000 0.185 92 N C 1.483 177.030 175.510 0.063 0.000 1.068 92 N CA 0.700 53.754 53.050 0.007 0.000 0.911 92 N CB 0.089 38.654 38.487 0.129 0.000 0.961 92 N HN 0.097 nan 8.380 nan 0.000 0.446 93 V N 1.580 121.559 119.914 0.108 0.000 2.343 93 V HA -0.237 3.881 4.120 -0.003 0.000 0.247 93 V C 2.521 178.635 176.094 0.035 0.000 1.051 93 V CA 1.968 64.359 62.300 0.152 0.000 1.036 93 V CB -0.359 31.440 31.823 -0.039 0.000 0.654 93 V HN 0.420 nan 8.190 nan 0.000 0.451 94 R N 0.982 121.414 120.500 -0.113 0.000 2.100 94 R HA 0.083 4.421 4.340 -0.003 0.000 0.220 94 R C 2.134 178.405 176.300 -0.050 0.000 1.091 94 R CA 1.474 57.535 56.100 -0.066 0.000 0.986 94 R CB -0.571 29.635 30.300 -0.157 0.000 0.888 94 R HN 0.335 nan 8.270 nan 0.000 0.444 95 A N 0.478 123.233 122.820 -0.110 0.000 2.014 95 A HA -0.037 4.281 4.320 -0.003 0.000 0.218 95 A C 1.959 179.419 177.584 -0.207 0.000 1.163 95 A CA 1.455 53.411 52.037 -0.134 0.000 0.652 95 A CB -0.136 18.786 19.000 -0.129 0.000 0.808 95 A HN 0.464 nan 8.150 nan 0.000 0.449 96 K N -2.857 117.353 120.400 -0.316 0.000 2.625 96 K HA 0.093 4.411 4.320 -0.003 0.000 0.202 96 K C 1.547 177.847 176.600 -0.501 0.000 1.412 96 K CA 0.095 56.039 56.287 -0.572 0.000 0.989 96 K CB -0.223 31.683 32.500 -0.991 0.000 1.682 96 K HN 0.402 nan 8.250 nan 0.000 0.496 97 W N 0.265 121.600 121.300 0.058 0.000 2.443 97 W HA -0.044 4.614 4.660 -0.003 0.000 0.296 97 W C 2.073 178.665 176.519 0.122 0.000 1.202 97 W CA 0.493 57.890 57.345 0.087 0.000 1.312 97 W CB -0.335 29.186 29.460 0.102 0.000 1.120 97 W HN 0.212 nan 8.180 nan 0.000 0.536 98 Y N 2.111 122.509 120.300 0.163 0.000 2.114 98 Y HA -0.113 4.435 4.550 -0.004 0.000 0.284 98 Y C -0.813 175.119 175.900 0.052 0.000 1.143 98 Y CA 1.047 59.201 58.100 0.091 0.000 1.135 98 Y CB -2.007 36.471 38.460 0.030 0.000 0.980 98 Y HN -0.210 nan 8.280 nan 0.000 0.499 99 P HA -0.170 nan 4.420 nan 0.000 0.216 99 P C 1.561 178.763 177.300 -0.164 0.000 1.153 99 P CA 2.222 65.118 63.100 -0.341 0.000 0.858 99 P CB -0.004 31.550 31.700 -0.244 0.000 0.789 100 E N -0.545 119.638 120.200 -0.029 0.000 2.031 100 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 100 E C 2.131 178.860 176.600 0.215 0.000 0.994 100 E CA 1.103 57.590 56.400 0.145 0.000 0.800 100 E CB -1.166 28.686 29.700 0.252 0.000 0.752 100 E HN 0.078 nan 8.360 nan 0.000 0.447 101 V N 1.410 121.438 119.914 0.190 0.000 2.407 101 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 101 V C 2.607 178.740 176.094 0.065 0.000 1.055 101 V CA 1.897 64.292 62.300 0.159 0.000 1.049 101 V CB -0.540 31.395 31.823 0.187 0.000 0.662 101 V HN 0.203 nan 8.190 nan 0.000 0.455 102 R N -0.742 119.742 120.500 -0.026 0.000 2.096 102 R HA -0.219 4.119 4.340 -0.003 0.000 0.235 102 R C 2.365 178.599 176.300 -0.110 0.000 1.127 102 R CA 2.024 58.062 56.100 -0.102 0.000 0.968 102 R CB -0.283 29.825 30.300 -0.320 0.000 0.861 102 R HN 0.686 nan 8.270 nan 0.000 0.440 103 H N -0.773 118.160 119.070 -0.228 0.000 2.343 103 H HA -0.020 4.534 4.556 -0.003 0.000 0.303 103 H C 1.548 176.650 175.328 -0.376 0.000 1.068 103 H CA 1.930 57.769 56.048 -0.349 0.000 1.359 103 H CB 0.176 29.628 29.762 -0.517 0.000 1.402 103 H HN 0.296 nan 8.280 nan 0.000 0.515 104 H N -2.017 117.045 119.070 -0.013 0.000 2.562 104 H HA 0.222 4.776 4.556 -0.003 0.000 0.267 104 H C 0.338 175.604 175.328 -0.104 0.000 0.959 104 H CA 0.709 56.717 56.048 -0.067 0.000 1.204 104 H CB 0.391 30.149 29.762 -0.006 0.000 1.430 104 H HN 0.276 nan 8.280 nan 0.000 0.545 105 C N 3.579 122.887 119.300 0.013 0.000 3.290 105 C HA 0.245 4.703 4.460 -0.003 0.000 0.206 105 C C -2.297 172.673 174.990 -0.033 0.000 1.639 105 C CA -1.459 57.548 59.018 -0.019 0.000 1.408 105 C CB 0.293 28.038 27.740 0.009 0.000 2.197 105 C HN 0.185 nan 8.230 nan 0.000 0.508 106 P HA 0.078 nan 4.420 nan 0.000 0.268 106 P C 0.074 177.353 177.300 -0.035 0.000 1.205 106 P CA 1.111 64.174 63.100 -0.063 0.000 0.771 106 P CB 0.240 31.878 31.700 -0.102 0.000 0.858 107 N N -1.537 117.156 118.700 -0.012 0.000 2.754 107 N HA -0.134 4.604 4.740 -0.003 0.000 0.248 107 N C -0.467 175.043 175.510 0.000 0.000 1.093 107 N CA 1.095 54.143 53.050 -0.003 0.000 0.699 107 N CB -1.496 36.982 38.487 -0.015 0.000 1.016 107 N HN 0.720 nan 8.380 nan 0.000 0.552 108 T N -2.948 111.612 114.554 0.010 0.000 2.907 108 T HA 0.686 5.034 4.350 -0.003 0.000 0.292 108 T C -2.868 171.849 174.700 0.029 0.000 1.043 108 T CA -1.683 60.425 62.100 0.012 0.000 1.003 108 T CB 2.807 71.676 68.868 0.001 0.000 1.084 108 T HN -0.183 nan 8.240 nan 0.000 0.483 109 P HA 0.506 nan 4.420 nan 0.000 0.275 109 P C -0.895 176.428 177.300 0.038 0.000 1.228 109 P CA -0.510 62.608 63.100 0.030 0.000 0.786 109 P CB 0.601 32.314 31.700 0.021 0.000 0.927 110 I N 2.284 122.881 120.570 0.044 0.000 2.465 110 I HA 0.393 4.561 4.170 -0.003 0.000 0.291 110 I C 0.152 176.291 176.117 0.035 0.000 1.014 110 I CA -0.881 60.451 61.300 0.053 0.000 1.093 110 I CB 1.710 39.760 38.000 0.082 0.000 1.267 110 I HN 0.122 nan 8.210 nan 0.000 0.431 111 I N 6.318 126.902 120.570 0.023 0.000 2.354 111 I HA 0.285 4.453 4.170 -0.003 0.000 0.292 111 I C -0.669 175.474 176.117 0.044 0.000 0.989 111 I CA -0.784 60.524 61.300 0.012 0.000 1.188 111 I CB 1.873 39.845 38.000 -0.048 0.000 1.342 111 I HN 0.323 nan 8.210 nan 0.000 0.457 112 L N 8.610 129.900 121.223 0.110 0.000 2.265 112 L HA 0.476 4.814 4.340 -0.003 0.000 0.288 112 L C -0.642 176.337 176.870 0.181 0.000 1.058 112 L CA -0.101 54.873 54.840 0.223 0.000 0.809 112 L CB 1.219 43.485 42.059 0.345 0.000 1.179 112 L HN 0.307 nan 8.230 nan 0.000 0.429 113 V N 4.976 124.944 119.914 0.089 0.000 2.407 113 V HA 0.572 4.690 4.120 -0.003 0.000 0.291 113 V C 0.616 176.522 176.094 -0.313 0.000 1.018 113 V CA -0.549 61.665 62.300 -0.143 0.000 0.842 113 V CB 1.280 32.984 31.823 -0.198 0.000 0.996 113 V HN 0.891 nan 8.190 nan 0.000 0.426 114 G N 3.069 111.584 108.800 -0.475 0.000 2.338 114 G HA2 0.521 4.479 3.960 -0.003 0.000 0.295 114 G HA3 0.521 4.479 3.960 -0.003 0.000 0.295 114 G C 0.259 174.864 174.900 -0.493 0.000 1.132 114 G CA 0.001 44.588 45.100 -0.855 0.000 0.922 114 G HN 0.760 nan 8.290 nan 0.000 0.427 115 T N -0.402 113.878 114.554 -0.457 0.000 2.912 115 T HA 0.473 4.821 4.350 -0.003 0.000 0.280 115 T C 0.423 175.028 174.700 -0.158 0.000 0.989 115 T CA -0.715 61.243 62.100 -0.236 0.000 0.995 115 T CB 1.152 69.920 68.868 -0.166 0.000 1.077 115 T HN 0.676 nan 8.240 nan 0.000 0.531 116 K N -0.115 120.230 120.400 -0.091 0.000 3.125 116 K HA -0.153 4.165 4.320 -0.003 0.000 0.268 116 K C 0.685 177.245 176.600 -0.065 0.000 1.078 116 K CA 0.428 56.678 56.287 -0.061 0.000 0.775 116 K CB -1.821 30.658 32.500 -0.035 0.000 1.253 116 K HN 0.501 nan 8.250 nan 0.000 0.486 117 L N 2.224 123.402 121.223 -0.076 0.000 2.129 117 L HA -0.217 4.121 4.340 -0.003 0.000 0.212 117 L C 2.271 179.112 176.870 -0.049 0.000 1.087 117 L CA 2.609 57.413 54.840 -0.059 0.000 0.757 117 L CB -0.354 41.668 42.059 -0.062 0.000 0.896 117 L HN 0.454 nan 8.230 nan 0.000 0.434 118 D N -0.948 119.415 120.400 -0.061 0.000 2.263 118 D HA -0.255 4.383 4.640 -0.003 0.000 0.208 118 D C 1.877 178.147 176.300 -0.051 0.000 0.971 118 D CA 1.453 55.415 54.000 -0.064 0.000 0.867 118 D CB -0.346 40.398 40.800 -0.093 0.000 0.929 118 D HN 0.496 nan 8.370 nan 0.000 0.492 119 L N -0.504 120.694 121.223 -0.043 0.000 2.554 119 L HA 0.149 4.487 4.340 -0.003 0.000 0.225 119 L C 2.695 179.555 176.870 -0.016 0.000 1.104 119 L CA -0.323 54.500 54.840 -0.028 0.000 0.866 119 L CB -0.122 41.924 42.059 -0.022 0.000 1.047 119 L HN -0.091 nan 8.230 nan 0.000 0.468 120 R N 1.007 121.498 120.500 -0.016 0.000 2.075 120 R HA -0.145 4.193 4.340 -0.003 0.000 0.232 120 R C 0.564 176.864 176.300 0.001 0.000 1.126 120 R CA 1.746 57.845 56.100 -0.003 0.000 0.963 120 R CB 0.082 30.384 30.300 0.003 0.000 0.858 120 R HN 0.272 nan 8.270 nan 0.000 0.435 121 D N -0.318 120.080 120.400 -0.004 0.000 2.433 121 D HA 0.164 4.802 4.640 -0.003 0.000 0.211 121 D C -1.131 175.164 176.300 -0.007 0.000 1.114 121 D CA 0.093 54.092 54.000 -0.002 0.000 0.837 121 D CB 0.653 41.451 40.800 -0.003 0.000 0.984 121 D HN 0.081 nan 8.370 nan 0.000 0.505 122 D N -0.971 119.423 120.400 -0.011 0.000 3.209 122 D HA -0.021 4.617 4.640 -0.003 0.000 0.261 122 D C -1.047 175.242 176.300 -0.018 0.000 0.914 122 D CA -0.408 53.585 54.000 -0.012 0.000 0.908 122 D CB 0.258 41.052 40.800 -0.010 0.000 3.609 122 D HN 0.067 nan 8.370 nan 0.000 0.527 123 K N -0.111 120.279 120.400 -0.017 0.000 2.316 123 K HA 0.686 5.004 4.320 -0.003 0.000 0.234 123 K C -0.119 176.476 176.600 -0.010 0.000 1.054 123 K CA -0.770 55.507 56.287 -0.016 0.000 0.879 123 K CB 0.804 33.292 32.500 -0.020 0.000 1.252 123 K HN -0.044 nan 8.250 nan 0.000 0.471 124 D N 1.063 121.459 120.400 -0.007 0.000 2.906 124 D HA 0.003 4.641 4.640 -0.003 0.000 0.237 124 D C 0.107 176.407 176.300 -0.000 0.000 1.201 124 D CA 0.361 54.359 54.000 -0.003 0.000 0.998 124 D CB -0.644 40.154 40.800 -0.002 0.000 1.183 124 D HN 0.530 nan 8.370 nan 0.000 0.436 125 T N -0.286 114.267 114.554 -0.001 0.000 2.803 125 T HA -0.139 4.209 4.350 -0.003 0.000 0.269 125 T C 2.158 176.862 174.700 0.007 0.000 1.052 125 T CA 0.525 62.627 62.100 0.003 0.000 1.136 125 T CB 0.195 69.064 68.868 0.001 0.000 0.864 125 T HN 0.356 nan 8.240 nan 0.000 0.467 126 I N 0.750 121.323 120.570 0.004 0.000 2.179 126 I HA -0.136 4.032 4.170 -0.003 0.000 0.242 126 I C 2.922 179.043 176.117 0.007 0.000 1.088 126 I CA 1.211 62.514 61.300 0.006 0.000 1.357 126 I CB -0.254 37.749 38.000 0.004 0.000 1.051 126 I HN 0.176 nan 8.210 nan 0.000 0.409 127 E N 1.394 121.597 120.200 0.005 0.000 2.110 127 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 127 E C 2.080 178.685 176.600 0.008 0.000 0.988 127 E CA 1.371 57.774 56.400 0.006 0.000 0.804 127 E CB 0.040 29.742 29.700 0.004 0.000 0.745 127 E HN 0.386 nan 8.360 nan 0.000 0.458 128 K N 0.130 120.536 120.400 0.008 0.000 2.097 128 K HA -0.059 4.259 4.320 -0.003 0.000 0.205 128 K C 2.411 179.019 176.600 0.014 0.000 1.050 128 K CA 0.706 56.999 56.287 0.011 0.000 0.938 128 K CB -0.079 32.428 32.500 0.011 0.000 0.718 128 K HN 0.173 nan 8.250 nan 0.000 0.442 129 L N 0.863 122.095 121.223 0.016 0.000 2.093 129 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 129 L C 2.119 178.999 176.870 0.017 0.000 1.085 129 L CA 0.984 55.836 54.840 0.020 0.000 0.755 129 L CB -0.240 41.831 42.059 0.021 0.000 0.904 129 L HN 0.000 nan 8.230 nan 0.000 0.435 130 K N 0.271 120.679 120.400 0.014 0.000 2.148 130 K HA -0.127 4.191 4.320 -0.003 0.000 0.204 130 K C 1.843 178.450 176.600 0.012 0.000 1.050 130 K CA 0.992 57.286 56.287 0.012 0.000 0.942 130 K CB -0.331 32.175 32.500 0.009 0.000 0.724 130 K HN 0.382 nan 8.250 nan 0.000 0.446 131 E N 0.768 120.975 120.200 0.012 0.000 2.118 131 E HA -0.168 4.180 4.350 -0.003 0.000 0.195 131 E C 1.050 177.657 176.600 0.013 0.000 0.992 131 E CA 1.175 57.582 56.400 0.011 0.000 0.804 131 E CB -0.031 29.675 29.700 0.011 0.000 0.741 131 E HN 0.276 nan 8.360 nan 0.000 0.458 132 K N 0.334 120.744 120.400 0.016 0.000 2.437 132 K HA 0.061 4.379 4.320 -0.003 0.000 0.198 132 K C -0.261 176.350 176.600 0.018 0.000 1.024 132 K CA -0.016 56.281 56.287 0.018 0.000 1.148 132 K CB 0.558 33.071 32.500 0.022 0.000 0.860 132 K HN -0.112 nan 8.250 nan 0.000 0.515 133 K N 0.163 120.572 120.400 0.016 0.000 3.160 133 K HA -0.189 4.129 4.320 -0.003 0.000 0.280 133 K C -0.464 176.147 176.600 0.019 0.000 1.154 133 K CA 0.844 57.141 56.287 0.016 0.000 0.822 133 K CB -2.317 30.192 32.500 0.015 0.000 1.239 133 K HN 0.266 nan 8.250 nan 0.000 0.489 134 L N -0.794 120.441 121.223 0.021 0.000 2.303 134 L HA 0.638 4.976 4.340 -0.003 0.000 0.266 134 L C 0.473 177.355 176.870 0.021 0.000 1.011 134 L CA -0.851 54.005 54.840 0.026 0.000 0.818 134 L CB 2.211 44.290 42.059 0.033 0.000 1.326 134 L HN 0.041 nan 8.230 nan 0.000 0.435 135 T N 0.447 115.014 114.554 0.022 0.000 2.923 135 T HA 0.506 4.854 4.350 -0.003 0.000 0.311 135 T C -2.774 171.933 174.700 0.012 0.000 1.183 135 T CA -1.326 60.783 62.100 0.014 0.000 1.020 135 T CB 2.099 70.973 68.868 0.010 0.000 1.165 135 T HN 0.189 nan 8.240 nan 0.000 0.482 136 P HA 0.218 nan 4.420 nan 0.000 0.267 136 P C -0.233 177.053 177.300 -0.024 0.000 1.200 136 P CA -0.541 62.563 63.100 0.006 0.000 0.772 136 P CB 0.238 31.944 31.700 0.010 0.000 0.855 137 I N 1.678 122.215 120.570 -0.055 0.000 2.556 137 I HA 0.056 4.224 4.170 -0.003 0.000 0.284 137 I C 1.329 177.395 176.117 -0.084 0.000 1.114 137 I CA 0.329 61.520 61.300 -0.183 0.000 1.418 137 I CB -0.204 37.555 38.000 -0.402 0.000 1.394 137 I HN 0.406 nan 8.210 nan 0.000 0.552 138 T N 2.940 117.440 114.554 -0.090 0.000 2.902 138 T HA 0.198 4.546 4.350 -0.003 0.000 0.280 138 T C 1.083 175.814 174.700 0.053 0.000 0.992 138 T CA -0.355 61.752 62.100 0.012 0.000 1.015 138 T CB 1.105 69.986 68.868 0.021 0.000 1.044 138 T HN 0.532 nan 8.240 nan 0.000 0.520 139 Y N 2.566 122.901 120.300 0.057 0.000 2.128 139 Y HA 0.024 4.572 4.550 -0.004 0.000 0.284 139 Y C -0.930 174.991 175.900 0.035 0.000 1.154 139 Y CA 1.673 59.862 58.100 0.147 0.000 1.149 139 Y CB -1.428 37.124 38.460 0.152 0.000 0.976 139 Y HN 0.529 nan 8.280 nan 0.000 0.505 140 P HA -0.197 nan 4.420 nan 0.000 0.215 140 P C 1.208 178.441 177.300 -0.112 0.000 1.153 140 P CA 2.186 65.304 63.100 0.030 0.000 0.853 140 P CB -0.110 31.632 31.700 0.070 0.000 0.788 141 Q N -0.917 118.814 119.800 -0.114 0.000 2.050 141 Q HA -0.109 4.229 4.340 -0.003 0.000 0.202 141 Q C 2.422 178.313 176.000 -0.182 0.000 0.980 141 Q CA 1.721 57.456 55.803 -0.113 0.000 0.840 141 Q CB -1.083 27.564 28.738 -0.151 0.000 0.898 141 Q HN 0.272 nan 8.270 nan 0.000 0.424 142 G N 1.038 109.552 108.800 -0.477 0.000 2.440 142 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.218 142 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.218 142 G C 1.374 175.557 174.900 -1.194 0.000 1.154 142 G CA 0.706 45.258 45.100 -0.913 0.000 0.767 142 G HN 0.236 nan 8.290 nan 0.000 0.552 143 L N 1.359 121.951 121.223 -1.053 0.000 2.017 143 L HA 0.113 4.451 4.340 -0.003 0.000 0.208 143 L C 3.116 179.817 176.870 -0.280 0.000 1.073 143 L CA 2.182 56.686 54.840 -0.560 0.000 0.745 143 L CB -0.715 41.154 42.059 -0.316 0.000 0.894 143 L HN 0.243 nan 8.230 nan 0.000 0.432 144 A N -0.967 121.725 122.820 -0.214 0.000 1.908 144 A HA -0.283 4.035 4.320 -0.003 0.000 0.218 144 A C 2.327 179.826 177.584 -0.143 0.000 1.181 144 A CA 2.276 54.236 52.037 -0.128 0.000 0.627 144 A CB -0.704 18.247 19.000 -0.080 0.000 0.818 144 A HN 0.555 nan 8.150 nan 0.000 0.445 145 M N 0.136 119.642 119.600 -0.157 0.000 2.132 145 M HA 0.030 4.508 4.480 -0.003 0.000 0.263 145 M C 2.129 178.313 176.300 -0.193 0.000 1.065 145 M CA 1.711 56.888 55.300 -0.206 0.000 1.122 145 M CB -0.583 31.860 32.600 -0.262 0.000 1.365 145 M HN 0.357 nan 8.290 nan 0.000 0.411 146 A N -0.005 122.715 122.820 -0.167 0.000 1.908 146 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 146 A C 2.259 179.775 177.584 -0.115 0.000 1.181 146 A CA 2.201 54.180 52.037 -0.096 0.000 0.627 146 A CB -0.883 18.110 19.000 -0.013 0.000 0.818 146 A HN 0.620 nan 8.150 nan 0.000 0.445 147 K N -0.252 120.081 120.400 -0.111 0.000 2.032 147 K HA -0.228 4.090 4.320 -0.003 0.000 0.209 147 K C 2.103 178.623 176.600 -0.132 0.000 1.048 147 K CA 1.769 57.998 56.287 -0.096 0.000 0.927 147 K CB -0.208 32.247 32.500 -0.074 0.000 0.712 147 K HN 0.635 nan 8.250 nan 0.000 0.441 148 E N 0.802 120.906 120.200 -0.161 0.000 2.085 148 E HA -0.198 4.150 4.350 -0.003 0.000 0.194 148 E C 1.770 178.183 176.600 -0.312 0.000 0.994 148 E CA 1.677 57.964 56.400 -0.188 0.000 0.801 148 E CB -0.187 29.402 29.700 -0.184 0.000 0.743 148 E HN 0.626 nan 8.360 nan 0.000 0.453 149 I N -3.694 116.608 120.570 -0.448 0.000 3.883 149 I HA 0.381 4.549 4.170 -0.003 0.000 0.326 149 I C 1.092 176.851 176.117 -0.596 0.000 1.283 149 I CA 0.491 61.233 61.300 -0.931 0.000 1.161 149 I CB 0.331 37.773 38.000 -0.929 0.000 1.012 149 I HN 0.176 nan 8.210 nan 0.000 0.421 150 G N 1.892 110.524 108.800 -0.281 0.000 2.176 150 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.252 150 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.252 150 G C 0.399 175.256 174.900 -0.073 0.000 1.024 150 G CA 0.113 45.137 45.100 -0.128 0.000 0.755 150 G HN 0.963 nan 8.290 nan 0.000 0.507 151 A N -0.515 122.259 122.820 -0.076 0.000 2.462 151 A HA 0.642 4.960 4.320 -0.003 0.000 0.243 151 A C 1.791 179.379 177.584 0.006 0.000 1.076 151 A CA 0.577 52.606 52.037 -0.013 0.000 0.773 151 A CB 0.717 19.726 19.000 0.014 0.000 1.010 151 A HN 1.631 nan 8.150 nan 0.000 0.493 152 V N -1.576 118.349 119.914 0.018 0.000 3.041 152 V HA 0.196 4.314 4.120 -0.003 0.000 0.260 152 V C 0.452 176.565 176.094 0.032 0.000 1.105 152 V CA 0.980 63.292 62.300 0.020 0.000 1.125 152 V CB -0.895 30.939 31.823 0.018 0.000 0.730 152 V HN 0.626 nan 8.190 nan 0.000 0.479 153 K N -0.449 119.976 120.400 0.042 0.000 2.551 153 K HA 0.432 4.750 4.320 -0.003 0.000 0.269 153 K C -2.078 174.591 176.600 0.114 0.000 0.949 153 K CA -0.453 55.871 56.287 0.061 0.000 0.849 153 K CB 2.646 35.159 32.500 0.021 0.000 1.411 153 K HN 0.186 nan 8.250 nan 0.000 0.432 154 Y N 2.197 122.493 120.300 -0.008 0.000 2.341 154 Y HA 0.600 5.148 4.550 -0.003 0.000 0.338 154 Y C -1.373 174.528 175.900 0.002 0.000 0.965 154 Y CA -0.860 57.225 58.100 -0.025 0.000 1.108 154 Y CB 0.940 39.337 38.460 -0.104 0.000 1.180 154 Y HN 0.472 nan 8.280 nan 0.000 0.458 155 L N 5.551 126.383 121.223 -0.652 0.000 2.422 155 L HA 0.559 4.897 4.340 -0.003 0.000 0.264 155 L C -0.976 175.486 176.870 -0.680 0.000 0.984 155 L CA -0.920 53.606 54.840 -0.523 0.000 0.819 155 L CB 2.654 44.546 42.059 -0.277 0.000 1.330 155 L HN 0.575 nan 8.230 nan 0.000 0.410 156 E N 1.456 121.398 120.200 -0.429 0.000 2.183 156 E HA 0.631 4.979 4.350 -0.003 0.000 0.271 156 E C -1.180 175.309 176.600 -0.185 0.000 0.919 156 E CA -0.636 55.586 56.400 -0.296 0.000 0.781 156 E CB 2.499 32.117 29.700 -0.136 0.000 1.140 156 E HN 0.690 nan 8.360 nan 0.000 0.402 157 C N -0.046 119.152 119.300 -0.170 0.000 3.318 157 C HA 0.788 5.245 4.460 -0.003 0.000 0.322 157 C C -0.641 174.295 174.990 -0.090 0.000 1.398 157 C CA -0.898 58.051 59.018 -0.114 0.000 1.339 157 C CB 1.399 29.069 27.740 -0.117 0.000 1.668 157 C HN 0.603 nan 8.230 nan 0.000 0.462 158 S N 0.201 115.866 115.700 -0.058 0.000 2.659 158 S HA 0.638 5.106 4.470 -0.003 0.000 0.312 158 S C 0.765 175.358 174.600 -0.011 0.000 1.114 158 S CA 0.283 58.452 58.200 -0.051 0.000 1.063 158 S CB 1.284 64.440 63.200 -0.073 0.000 0.996 158 S HN 1.877 nan 8.310 nan 0.000 0.478 159 A N 5.340 128.184 122.820 0.040 0.000 1.969 159 A HA 0.053 4.371 4.320 -0.003 0.000 0.218 159 A C 1.913 179.552 177.584 0.091 0.000 1.169 159 A CA 0.907 53.031 52.037 0.145 0.000 0.635 159 A CB -0.570 18.593 19.000 0.271 0.000 0.810 159 A HN 0.826 nan 8.150 nan 0.000 0.445 160 L N -0.071 121.031 121.223 -0.202 0.000 2.027 160 L HA -0.125 4.213 4.340 -0.003 0.000 0.206 160 L C 2.584 179.260 176.870 -0.323 0.000 1.074 160 L CA 2.271 56.689 54.840 -0.704 0.000 0.745 160 L CB -0.347 41.237 42.059 -0.792 0.000 0.898 160 L HN 0.636 nan 8.230 nan 0.000 0.433 161 T N -4.857 109.589 114.554 -0.180 0.000 3.040 161 T HA 0.085 4.433 4.350 -0.003 0.000 0.250 161 T C 0.939 175.613 174.700 -0.044 0.000 1.058 161 T CA -0.004 62.033 62.100 -0.105 0.000 0.988 161 T CB 0.441 69.253 68.868 -0.093 0.000 0.993 161 T HN 0.474 nan 8.240 nan 0.000 0.519 162 Q N -0.112 119.678 119.800 -0.018 0.000 2.374 162 Q HA -0.167 4.171 4.340 -0.003 0.000 0.218 162 Q C -0.223 175.787 176.000 0.017 0.000 0.691 162 Q CA 0.420 56.240 55.803 0.028 0.000 1.340 162 Q CB -1.542 27.223 28.738 0.045 0.000 1.498 162 Q HN 0.621 nan 8.270 nan 0.000 0.739 163 R N 0.401 120.893 120.500 -0.012 0.000 2.488 163 R HA 0.123 4.461 4.340 -0.003 0.000 0.317 163 R C 1.398 177.685 176.300 -0.021 0.000 0.941 163 R CA 1.304 57.392 56.100 -0.019 0.000 1.076 163 R CB -0.115 30.163 30.300 -0.036 0.000 0.917 163 R HN 0.468 nan 8.270 nan 0.000 0.407 164 G N 2.561 111.352 108.800 -0.014 0.000 2.184 164 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.264 164 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.264 164 G C 0.539 175.424 174.900 -0.025 0.000 0.975 164 G CA 0.310 45.392 45.100 -0.030 0.000 0.642 164 G HN 0.542 nan 8.290 nan 0.000 0.536 165 L N 0.783 122.024 121.223 0.029 0.000 2.027 165 L HA 0.267 4.605 4.340 -0.003 0.000 0.206 165 L C 2.636 179.574 176.870 0.113 0.000 1.074 165 L CA 3.025 57.911 54.840 0.076 0.000 0.745 165 L CB -0.464 41.699 42.059 0.173 0.000 0.898 165 L HN 0.345 nan 8.230 nan 0.000 0.433 166 K N -1.463 119.045 120.400 0.181 0.000 2.097 166 K HA -0.155 4.163 4.320 -0.003 0.000 0.206 166 K C 1.807 178.474 176.600 0.111 0.000 1.049 166 K CA 1.717 58.156 56.287 0.253 0.000 0.933 166 K CB -0.090 32.557 32.500 0.246 0.000 0.717 166 K HN 0.376 nan 8.250 nan 0.000 0.442 167 T N 0.771 115.344 114.554 0.031 0.000 2.759 167 T HA -0.126 4.222 4.350 -0.003 0.000 0.269 167 T C 1.829 176.467 174.700 -0.105 0.000 1.042 167 T CA 1.346 63.433 62.100 -0.021 0.000 1.140 167 T CB -0.173 68.675 68.868 -0.035 0.000 0.864 167 T HN -0.000 nan 8.240 nan 0.000 0.455 168 V N 0.802 120.585 119.914 -0.218 0.000 2.252 168 V HA -0.178 3.940 4.120 -0.003 0.000 0.249 168 V C 2.093 177.873 176.094 -0.523 0.000 1.056 168 V CA 1.841 63.871 62.300 -0.449 0.000 1.022 168 V CB -0.719 30.684 31.823 -0.699 0.000 0.641 168 V HN 0.440 nan 8.190 nan 0.000 0.445 169 F N -0.080 119.709 119.950 -0.267 0.000 2.293 169 F HA -0.014 4.511 4.527 -0.002 0.000 0.297 169 F C 2.207 177.959 175.800 -0.080 0.000 1.089 169 F CA 1.007 58.861 58.000 -0.244 0.000 1.377 169 F CB -0.590 38.064 39.000 -0.577 0.000 1.051 169 F HN 0.164 nan 8.300 nan 0.000 0.511 170 D N 0.347 120.803 120.400 0.094 0.000 2.097 170 D HA -0.142 4.496 4.640 -0.003 0.000 0.195 170 D C 2.142 178.463 176.300 0.035 0.000 0.989 170 D CA 1.214 55.263 54.000 0.082 0.000 0.827 170 D CB -0.260 40.581 40.800 0.069 0.000 0.966 170 D HN 0.188 nan 8.370 nan 0.000 0.456 171 E N 0.575 120.767 120.200 -0.013 0.000 2.106 171 E HA -0.078 4.270 4.350 -0.003 0.000 0.192 171 E C 2.085 178.672 176.600 -0.022 0.000 0.984 171 E CA 0.703 57.088 56.400 -0.024 0.000 0.806 171 E CB -0.264 29.405 29.700 -0.052 0.000 0.750 171 E HN 0.211 nan 8.360 nan 0.000 0.458 172 A N 1.314 124.108 122.820 -0.043 0.000 1.883 172 A HA -0.182 4.136 4.320 -0.003 0.000 0.217 172 A C 2.343 179.949 177.584 0.037 0.000 1.186 172 A CA 1.318 53.347 52.037 -0.013 0.000 0.624 172 A CB -0.701 18.290 19.000 -0.015 0.000 0.822 172 A HN 0.177 nan 8.150 nan 0.000 0.444 173 I N -0.921 119.687 120.570 0.063 0.000 2.179 173 I HA -0.268 3.900 4.170 -0.003 0.000 0.242 173 I C 2.752 178.898 176.117 0.048 0.000 1.088 173 I CA 1.457 62.800 61.300 0.071 0.000 1.357 173 I CB -0.319 37.734 38.000 0.089 0.000 1.051 173 I HN 0.270 nan 8.210 nan 0.000 0.409 174 R N 0.677 121.200 120.500 0.039 0.000 2.120 174 R HA -0.126 4.212 4.340 -0.003 0.000 0.234 174 R C 2.382 178.697 176.300 0.025 0.000 1.123 174 R CA 1.322 57.441 56.100 0.030 0.000 0.975 174 R CB -0.491 29.824 30.300 0.026 0.000 0.866 174 R HN 0.377 nan 8.270 nan 0.000 0.446 175 A N 0.554 123.386 122.820 0.021 0.000 2.019 175 A HA -0.100 4.218 4.320 -0.003 0.000 0.219 175 A C 2.211 179.807 177.584 0.021 0.000 1.164 175 A CA 1.336 53.384 52.037 0.018 0.000 0.644 175 A CB -0.133 18.875 19.000 0.013 0.000 0.805 175 A HN 0.125 nan 8.150 nan 0.000 0.449 176 V N -0.565 119.365 119.914 0.026 0.000 2.492 176 V HA -0.041 4.077 4.120 -0.003 0.000 0.241 176 V C 2.361 178.470 176.094 0.026 0.000 1.041 176 V CA 1.094 63.410 62.300 0.026 0.000 1.057 176 V CB -0.563 31.280 31.823 0.033 0.000 0.711 176 V HN 0.514 nan 8.190 nan 0.000 0.468 177 L N -0.230 121.011 121.223 0.030 0.000 2.217 177 L HA -0.057 4.281 4.340 -0.003 0.000 0.211 177 L C 0.823 177.707 176.870 0.023 0.000 1.107 177 L CA 0.871 55.727 54.840 0.028 0.000 0.783 177 L CB -0.282 41.797 42.059 0.032 0.000 0.919 177 L HN 0.421 nan 8.230 nan 0.000 0.442 178 C N -0.106 119.207 119.300 0.022 0.000 3.276 178 C HA 0.391 4.849 4.460 -0.003 0.000 0.226 178 C C -1.555 173.445 174.990 0.017 0.000 1.502 178 C CA -1.629 57.400 59.018 0.019 0.000 1.488 178 C CB -0.882 26.870 27.740 0.020 0.000 2.014 178 C HN 0.193 nan 8.230 nan 0.000 0.492 179 P HA 0.000 nan 4.420 nan 0.000 0.216 179 P CA 0.000 63.108 63.100 0.014 0.000 0.800 179 P CB 0.000 31.707 31.700 0.013 0.000 0.726