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 3ejm_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DNCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI RENLIHASDS EDSAVDEISI WFPE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.063 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.091 42.059 0.053 0.000 0.961 2 Q N 2.150 121.997 119.800 0.079 0.000 2.456 2 Q HA 0.725 5.064 4.340 -0.001 0.000 0.283 2 Q C -1.186 174.854 176.000 0.067 0.000 1.084 2 Q CA -1.053 54.788 55.803 0.063 0.000 0.801 2 Q CB 3.394 32.165 28.738 0.055 0.000 1.434 2 Q HN 0.482 nan 8.270 nan 0.000 0.419 3 R N 0.262 120.793 120.500 0.051 0.000 2.637 3 R HA 0.650 4.990 4.340 -0.001 0.000 0.291 3 R C -0.828 175.500 176.300 0.047 0.000 0.963 3 R CA -0.532 55.598 56.100 0.050 0.000 0.901 3 R CB 2.272 32.592 30.300 0.034 0.000 1.160 3 R HN 0.456 nan 8.270 nan 0.000 0.457 4 T N 1.760 116.345 114.554 0.052 0.000 2.906 4 T HA 0.380 4.730 4.350 -0.001 0.000 0.295 4 T C -1.569 173.194 174.700 0.104 0.000 1.075 4 T CA -0.697 61.439 62.100 0.060 0.000 1.005 4 T CB 1.325 70.193 68.868 0.001 0.000 1.136 4 T HN 0.232 nan 8.240 nan 0.000 0.498 5 L N 4.626 125.937 121.223 0.147 0.000 2.296 5 L HA 0.759 5.099 4.340 -0.001 0.000 0.286 5 L C -1.267 175.727 176.870 0.206 0.000 1.023 5 L CA -0.512 54.447 54.840 0.199 0.000 0.812 5 L CB 1.184 43.419 42.059 0.294 0.000 1.223 5 L HN 0.480 nan 8.230 nan 0.000 0.421 6 V N 6.263 126.278 119.914 0.167 0.000 2.495 6 V HA 0.473 4.593 4.120 -0.001 0.000 0.298 6 V C -0.008 176.116 176.094 0.049 0.000 1.031 6 V CA -0.628 61.770 62.300 0.163 0.000 0.871 6 V CB 2.188 34.170 31.823 0.265 0.000 0.988 6 V HN 0.617 nan 8.190 nan 0.000 0.432 7 L N 5.356 126.598 121.223 0.032 0.000 2.307 7 L HA 0.567 4.907 4.340 -0.001 0.000 0.284 7 L C -0.619 176.255 176.870 0.007 0.000 1.023 7 L CA -0.718 54.042 54.840 -0.134 0.000 0.810 7 L CB 1.659 43.494 42.059 -0.374 0.000 1.231 7 L HN 0.369 nan 8.230 nan 0.000 0.423 8 I N 3.361 123.949 120.570 0.030 0.000 2.337 8 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 8 I C 0.480 176.677 176.117 0.132 0.000 1.046 8 I CA -0.187 61.166 61.300 0.088 0.000 1.324 8 I CB 0.660 38.714 38.000 0.090 0.000 1.409 8 I HN 0.610 nan 8.210 nan 0.000 0.494 9 K N 7.579 128.051 120.400 0.119 0.000 2.098 9 K HA 0.302 4.622 4.320 -0.001 0.000 0.244 9 K C -1.550 175.142 176.600 0.153 0.000 1.014 9 K CA -1.367 54.969 56.287 0.082 0.000 0.917 9 K CB 0.601 33.196 32.500 0.159 0.000 1.072 9 K HN 0.179 nan 8.250 nan 0.000 0.477 10 P HA -0.175 nan 4.420 nan 0.000 0.220 10 P C 0.410 177.841 177.300 0.217 0.000 1.148 10 P CA 1.175 64.293 63.100 0.030 0.000 0.803 10 P CB 0.102 31.622 31.700 -0.300 0.000 0.782 11 D N -0.095 120.493 120.400 0.313 0.000 2.178 11 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 11 D C 1.754 178.168 176.300 0.191 0.000 0.980 11 D CA 1.395 55.583 54.000 0.314 0.000 0.842 11 D CB -1.049 39.961 40.800 0.351 0.000 0.948 11 D HN 0.098 nan 8.370 nan 0.000 0.472 12 A N 0.261 123.175 122.820 0.156 0.000 1.902 12 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 12 A C 2.100 179.652 177.584 -0.053 0.000 1.181 12 A CA 1.066 53.111 52.037 0.014 0.000 0.623 12 A CB -1.096 17.856 19.000 -0.080 0.000 0.818 12 A HN 0.203 nan 8.150 nan 0.000 0.443 13 F N -0.218 119.773 119.950 0.068 0.000 2.113 13 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 13 F C 2.389 178.228 175.800 0.064 0.000 1.103 13 F CA 1.649 59.692 58.000 0.073 0.000 1.248 13 F CB -0.438 38.612 39.000 0.084 0.000 0.999 13 F HN 0.300 nan 8.300 nan 0.000 0.475 14 E N 0.837 121.185 120.200 0.247 0.000 2.118 14 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 14 E C 1.685 178.348 176.600 0.105 0.000 0.992 14 E CA 1.489 57.984 56.400 0.159 0.000 0.804 14 E CB -0.123 29.667 29.700 0.149 0.000 0.741 14 E HN 0.275 nan 8.360 nan 0.000 0.458 15 R N -0.571 119.979 120.500 0.083 0.000 2.393 15 R HA 0.267 4.606 4.340 -0.001 0.000 0.244 15 R C -0.175 176.139 176.300 0.023 0.000 0.920 15 R CA 0.588 56.716 56.100 0.048 0.000 1.076 15 R CB 0.360 30.685 30.300 0.041 0.000 1.119 15 R HN -0.052 nan 8.270 nan 0.000 0.524 16 S N 0.767 116.478 115.700 0.018 0.000 3.706 16 S HA -0.129 4.340 4.470 -0.001 0.000 0.363 16 S C 0.347 174.921 174.600 -0.043 0.000 0.999 16 S CA 0.445 58.637 58.200 -0.013 0.000 1.143 16 S CB -1.196 62.009 63.200 0.008 0.000 0.902 16 S HN 0.412 nan 8.310 nan 0.000 0.476 17 L N -0.608 120.571 121.223 -0.072 0.000 2.959 17 L HA 0.185 4.525 4.340 -0.001 0.000 0.259 17 L C 1.791 178.595 176.870 -0.110 0.000 1.185 17 L CA -0.103 54.697 54.840 -0.066 0.000 0.998 17 L CB 0.321 42.359 42.059 -0.035 0.000 1.337 17 L HN 0.319 nan 8.230 nan 0.000 0.555 18 V N 0.711 120.504 119.914 -0.202 0.000 2.233 18 V HA -0.324 3.796 4.120 -0.001 0.000 0.247 18 V C 2.732 178.755 176.094 -0.119 0.000 1.050 18 V CA 2.310 64.452 62.300 -0.263 0.000 1.010 18 V CB -0.645 30.884 31.823 -0.490 0.000 0.637 18 V HN 0.562 nan 8.190 nan 0.000 0.444 19 A N -0.023 122.746 122.820 -0.086 0.000 1.933 19 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 19 A C 2.183 179.755 177.584 -0.021 0.000 1.175 19 A CA 2.025 54.041 52.037 -0.035 0.000 0.628 19 A CB -0.559 18.425 19.000 -0.026 0.000 0.814 19 A HN 0.612 nan 8.150 nan 0.000 0.444 20 E N 0.428 120.610 120.200 -0.029 0.000 2.085 20 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 20 E C 1.620 178.213 176.600 -0.012 0.000 0.994 20 E CA 1.803 58.192 56.400 -0.018 0.000 0.801 20 E CB -0.406 29.282 29.700 -0.020 0.000 0.743 20 E HN 0.654 nan 8.360 nan 0.000 0.453 21 I N -0.311 120.249 120.570 -0.017 0.000 2.233 21 I HA -0.212 3.958 4.170 -0.001 0.000 0.243 21 I C 2.528 178.652 176.117 0.011 0.000 1.093 21 I CA 1.088 62.384 61.300 -0.006 0.000 1.380 21 I CB -0.248 37.748 38.000 -0.007 0.000 1.067 21 I HN 0.174 nan 8.210 nan 0.000 0.413 22 M N 0.312 119.933 119.600 0.034 0.000 2.159 22 M HA -0.130 4.349 4.480 -0.001 0.000 0.263 22 M C 2.354 178.690 176.300 0.061 0.000 1.063 22 M CA 1.932 57.286 55.300 0.090 0.000 1.110 22 M CB -0.864 31.803 32.600 0.111 0.000 1.374 22 M HN 0.387 nan 8.290 nan 0.000 0.411 23 G N 0.292 109.111 108.800 0.031 0.000 2.422 23 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 23 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 23 G C 1.651 176.557 174.900 0.010 0.000 1.146 23 G CA 0.624 45.737 45.100 0.022 0.000 0.769 23 G HN 0.399 nan 8.290 nan 0.000 0.547 24 R N -0.256 120.244 120.500 -0.000 0.000 2.092 24 R HA 0.112 4.452 4.340 -0.001 0.000 0.231 24 R C 2.520 178.814 176.300 -0.010 0.000 1.119 24 R CA 0.927 57.023 56.100 -0.007 0.000 0.970 24 R CB -0.286 30.007 30.300 -0.012 0.000 0.864 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 I N 0.286 120.829 120.570 -0.045 0.000 2.353 25 I HA -0.196 3.973 4.170 -0.001 0.000 0.248 25 I C 2.457 178.571 176.117 -0.005 0.000 1.119 25 I CA 1.087 62.328 61.300 -0.098 0.000 1.417 25 I CB -0.215 37.530 38.000 -0.425 0.000 1.078 25 I HN 0.233 nan 8.210 nan 0.000 0.421 26 E N 1.626 121.837 120.200 0.018 0.000 2.106 26 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 26 E C 2.004 178.613 176.600 0.015 0.000 0.984 26 E CA 1.122 57.554 56.400 0.055 0.000 0.806 26 E CB 0.150 29.892 29.700 0.069 0.000 0.750 26 E HN 0.363 nan 8.360 nan 0.000 0.458 27 K N 0.122 120.524 120.400 0.003 0.000 2.365 27 K HA -0.113 4.207 4.320 -0.001 0.000 0.199 27 K C 1.783 178.357 176.600 -0.043 0.000 1.045 27 K CA 0.769 57.047 56.287 -0.016 0.000 0.962 27 K CB 0.103 32.597 32.500 -0.010 0.000 0.759 27 K HN -0.137 nan 8.250 nan 0.000 0.469 28 K N 0.993 121.369 120.400 -0.041 0.000 2.444 28 K HA 0.016 4.336 4.320 -0.001 0.000 0.193 28 K C -0.048 176.354 176.600 -0.331 0.000 1.024 28 K CA 0.341 56.564 56.287 -0.107 0.000 1.077 28 K CB -0.227 32.303 32.500 0.049 0.000 0.833 28 K HN 0.155 nan 8.250 nan 0.000 0.517 29 N N -0.753 117.809 118.700 -0.230 0.000 2.882 29 N HA -0.184 4.555 4.740 -0.001 0.000 0.249 29 N C -1.181 174.126 175.510 -0.338 0.000 1.079 29 N CA -0.027 52.871 53.050 -0.254 0.000 0.800 29 N CB -1.155 37.176 38.487 -0.260 0.000 1.124 29 N HN 0.077 nan 8.380 nan 0.000 0.557 30 F N 1.296 121.229 119.950 -0.028 0.000 2.375 30 F HA 0.396 4.923 4.527 -0.001 0.000 0.333 30 F C 0.984 176.856 175.800 0.119 0.000 1.104 30 F CA -0.058 57.947 58.000 0.008 0.000 1.149 30 F CB 0.797 39.730 39.000 -0.110 0.000 1.190 30 F HN -0.252 nan 8.300 nan 0.000 0.533 31 K N 3.678 124.298 120.400 0.367 0.000 2.244 31 K HA 0.442 4.761 4.320 -0.001 0.000 0.260 31 K C -0.536 176.219 176.600 0.259 0.000 0.951 31 K CA -0.543 55.898 56.287 0.257 0.000 0.826 31 K CB 2.008 34.589 32.500 0.135 0.000 1.108 31 K HN 0.542 nan 8.250 nan 0.000 0.433 32 I N 2.365 123.022 120.570 0.145 0.000 2.598 32 I HA -0.082 4.088 4.170 -0.001 0.000 0.284 32 I C 1.333 177.407 176.117 -0.071 0.000 1.140 32 I CA 0.017 61.267 61.300 -0.082 0.000 1.420 32 I CB 0.509 38.444 38.000 -0.109 0.000 1.387 32 I HN 0.281 nan 8.210 nan 0.000 0.553 33 V N 4.279 124.110 119.914 -0.139 0.000 3.307 33 V HA 0.126 4.246 4.120 -0.001 0.000 0.244 33 V C 0.502 176.477 176.094 -0.197 0.000 1.196 33 V CA 0.875 63.102 62.300 -0.122 0.000 1.132 33 V CB 0.790 32.557 31.823 -0.094 0.000 0.875 33 V HN 0.791 nan 8.190 nan 0.000 0.468 34 S N 0.048 115.550 115.700 -0.330 0.000 2.588 34 S HA 0.805 5.274 4.470 -0.001 0.000 0.275 34 S C -0.823 173.579 174.600 -0.329 0.000 1.130 34 S CA -0.391 57.539 58.200 -0.449 0.000 0.855 34 S CB 2.701 65.250 63.200 -1.084 0.000 1.116 34 S HN 0.263 nan 8.310 nan 0.000 0.472 35 M N 2.245 121.838 119.600 -0.011 0.000 2.373 35 M HA 0.483 4.963 4.480 -0.001 0.000 0.290 35 M C -2.425 174.078 176.300 0.337 0.000 1.143 35 M CA -0.271 55.159 55.300 0.216 0.000 0.949 35 M CB 1.740 34.372 32.600 0.054 0.000 1.756 35 M HN 0.672 nan 8.290 nan 0.000 0.494 36 K N 3.813 124.414 120.400 0.336 0.000 2.482 36 K HA 0.450 4.770 4.320 -0.001 0.000 0.251 36 K C -2.143 174.459 176.600 0.004 0.000 0.936 36 K CA -0.567 55.747 56.287 0.045 0.000 0.791 36 K CB 1.797 34.162 32.500 -0.225 0.000 1.213 36 K HN 0.654 nan 8.250 nan 0.000 0.428 37 F N 4.192 124.032 119.950 -0.182 0.000 2.410 37 F HA 0.468 4.994 4.527 -0.001 0.000 0.348 37 F C -1.348 174.284 175.800 -0.280 0.000 1.106 37 F CA -0.225 57.716 58.000 -0.099 0.000 1.163 37 F CB 0.592 39.569 39.000 -0.038 0.000 1.129 37 F HN 0.452 nan 8.300 nan 0.000 0.516 38 W N 5.559 126.341 121.300 -0.862 0.000 2.411 38 W HA 0.331 4.990 4.660 -0.001 0.000 0.317 38 W C 1.044 176.912 176.519 -1.086 0.000 1.030 38 W CA -0.537 56.386 57.345 -0.703 0.000 1.239 38 W CB 1.518 30.759 29.460 -0.365 0.000 1.304 38 W HN 0.637 nan 8.180 nan 0.000 0.437 39 S N 1.290 116.625 115.700 -0.608 0.000 2.399 39 S HA -0.127 4.342 4.470 -0.001 0.000 0.231 39 S C 0.578 175.013 174.600 -0.274 0.000 1.022 39 S CA 0.950 58.903 58.200 -0.412 0.000 0.983 39 S CB 0.117 63.281 63.200 -0.061 0.000 0.803 39 S HN 0.482 nan 8.310 nan 0.000 0.480 40 K N 0.429 120.741 120.400 -0.146 0.000 2.616 40 K HA 0.544 4.863 4.320 -0.001 0.000 0.255 40 K C -1.260 175.326 176.600 -0.023 0.000 0.995 40 K CA -0.356 55.866 56.287 -0.109 0.000 0.860 40 K CB 1.560 34.012 32.500 -0.079 0.000 1.264 40 K HN 0.236 nan 8.250 nan 0.000 0.451 41 A N 4.692 127.456 122.820 -0.093 0.000 2.462 41 A HA 0.394 4.714 4.320 -0.001 0.000 0.243 41 A C -2.329 175.171 177.584 -0.141 0.000 1.076 41 A CA -0.919 51.017 52.037 -0.169 0.000 0.773 41 A CB -0.319 18.503 19.000 -0.298 0.000 1.010 41 A HN 0.459 nan 8.150 nan 0.000 0.493 42 P HA 0.201 nan 4.420 nan 0.000 0.271 42 P C 0.711 177.916 177.300 -0.157 0.000 1.216 42 P CA -0.305 62.722 63.100 -0.122 0.000 0.771 42 P CB 0.664 32.297 31.700 -0.112 0.000 0.864 43 R N 4.290 124.727 120.500 -0.105 0.000 2.117 43 R HA -0.224 4.116 4.340 -0.001 0.000 0.243 43 R C 1.798 178.041 176.300 -0.095 0.000 1.143 43 R CA 2.306 58.351 56.100 -0.091 0.000 0.968 43 R CB -0.828 29.437 30.300 -0.059 0.000 0.863 43 R HN 0.549 nan 8.270 nan 0.000 0.444 44 N N 0.561 119.199 118.700 -0.103 0.000 2.166 44 N HA -0.184 4.555 4.740 -0.001 0.000 0.186 44 N C 1.775 177.185 175.510 -0.167 0.000 1.019 44 N CA 1.804 54.795 53.050 -0.098 0.000 0.856 44 N CB -0.613 37.822 38.487 -0.086 0.000 0.993 44 N HN 0.364 nan 8.380 nan 0.000 0.426 45 L N -0.015 121.025 121.223 -0.305 0.000 2.046 45 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 45 L C 2.301 178.931 176.870 -0.399 0.000 1.077 45 L CA 0.708 55.221 54.840 -0.544 0.000 0.747 45 L CB -0.382 41.066 42.059 -1.019 0.000 0.896 45 L HN 0.071 nan 8.230 nan 0.000 0.432 46 I N 0.199 120.637 120.570 -0.220 0.000 2.226 46 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 46 I C 2.490 178.680 176.117 0.121 0.000 1.100 46 I CA 1.546 62.847 61.300 0.002 0.000 1.374 46 I CB -1.001 37.002 38.000 0.005 0.000 1.057 46 I HN 0.356 nan 8.210 nan 0.000 0.413 47 E N 0.110 120.356 120.200 0.076 0.000 2.106 47 E HA -0.269 4.081 4.350 -0.001 0.000 0.192 47 E C 2.090 178.843 176.600 0.256 0.000 0.984 47 E CA 0.986 57.543 56.400 0.261 0.000 0.806 47 E CB -0.103 29.748 29.700 0.251 0.000 0.750 47 E HN 0.519 nan 8.360 nan 0.000 0.458 48 Q N 0.352 120.194 119.800 0.069 0.000 2.123 48 Q HA -0.218 4.122 4.340 -0.001 0.000 0.199 48 Q C 1.999 178.004 176.000 0.009 0.000 0.966 48 Q CA 1.589 57.399 55.803 0.011 0.000 0.845 48 Q CB -0.173 28.510 28.738 -0.093 0.000 0.907 48 Q HN 0.330 nan 8.270 nan 0.000 0.439 49 H N -0.950 118.041 119.070 -0.131 0.000 2.352 49 H HA -0.166 4.389 4.556 -0.001 0.000 0.299 49 H C 0.334 175.549 175.328 -0.188 0.000 1.097 49 H CA 2.105 58.029 56.048 -0.207 0.000 1.311 49 H CB -0.034 29.566 29.762 -0.270 0.000 1.377 49 H HN 0.425 nan 8.280 nan 0.000 0.504 50 Y N 0.761 121.212 120.300 0.253 0.000 2.625 50 Y HA 0.090 4.639 4.550 -0.001 0.000 0.285 50 Y C 1.840 178.011 175.900 0.452 0.000 1.168 50 Y CA -0.251 58.077 58.100 0.380 0.000 1.250 50 Y CB 0.209 38.914 38.460 0.409 0.000 1.130 50 Y HN 0.326 nan 8.280 nan 0.000 0.526 51 K N 0.650 121.241 120.400 0.319 0.000 2.211 51 K HA -0.277 4.043 4.320 -0.001 0.000 0.204 51 K C 1.562 178.192 176.600 0.049 0.000 1.047 51 K CA 2.012 58.385 56.287 0.143 0.000 0.935 51 K CB -0.166 32.362 32.500 0.047 0.000 0.728 51 K HN 0.407 nan 8.250 nan 0.000 0.452 52 E N 0.515 120.769 120.200 0.089 0.000 2.204 52 E HA -0.185 4.165 4.350 -0.001 0.000 0.195 52 E C 0.907 177.399 176.600 -0.180 0.000 0.990 52 E CA 0.860 57.212 56.400 -0.080 0.000 0.821 52 E CB 0.081 29.690 29.700 -0.151 0.000 0.750 52 E HN 0.598 nan 8.360 nan 0.000 0.477 53 H N -0.930 118.192 119.070 0.088 0.000 2.549 53 H HA 0.095 4.651 4.556 -0.001 0.000 0.279 53 H C 1.999 177.144 175.328 -0.306 0.000 1.018 53 H CA 0.650 56.729 56.048 0.052 0.000 1.175 53 H CB 0.657 30.640 29.762 0.368 0.000 1.485 53 H HN 0.171 nan 8.280 nan 0.000 0.543 54 S N 0.789 116.149 115.700 -0.567 0.000 2.440 54 S HA -0.139 4.330 4.470 -0.001 0.000 0.238 54 S C 1.321 175.472 174.600 -0.749 0.000 1.010 54 S CA 1.086 58.468 58.200 -1.363 0.000 0.972 54 S CB 0.063 62.749 63.200 -0.857 0.000 0.774 54 S HN 0.285 nan 8.310 nan 0.000 0.501 55 E N 0.642 120.609 120.200 -0.389 0.000 2.501 55 E HA 0.252 4.602 4.350 -0.001 0.000 0.201 55 E C -0.033 176.449 176.600 -0.197 0.000 1.016 55 E CA 0.006 56.265 56.400 -0.235 0.000 0.920 55 E CB 0.021 29.621 29.700 -0.167 0.000 1.023 55 E HN 0.585 nan 8.360 nan 0.000 0.474 56 Q N 0.533 120.174 119.800 -0.265 0.000 2.306 56 Q HA 0.144 4.484 4.340 -0.001 0.000 0.241 56 Q C 1.397 177.186 176.000 -0.352 0.000 0.948 56 Q CA -0.010 55.563 55.803 -0.383 0.000 0.886 56 Q CB 1.426 29.699 28.738 -0.775 0.000 1.227 56 Q HN 0.094 nan 8.270 nan 0.000 0.457 57 S N 0.871 116.420 115.700 -0.252 0.000 2.419 57 S HA -0.205 4.264 4.470 -0.001 0.000 0.235 57 S C 1.451 176.028 174.600 -0.039 0.000 1.019 57 S CA 1.649 59.798 58.200 -0.085 0.000 0.982 57 S CB -0.513 62.692 63.200 0.009 0.000 0.789 57 S HN 0.699 nan 8.310 nan 0.000 0.490 58 Y N -1.108 119.245 120.300 0.089 0.000 2.466 58 Y HA 0.464 5.013 4.550 -0.001 0.000 0.272 58 Y C 1.634 177.572 175.900 0.063 0.000 1.169 58 Y CA -1.427 56.703 58.100 0.049 0.000 1.285 58 Y CB -0.919 37.544 38.460 0.005 0.000 1.078 58 Y HN 0.184 nan 8.280 nan 0.000 0.523 59 F N 2.254 122.097 119.950 -0.179 0.000 2.065 59 F HA -0.273 4.253 4.527 -0.001 0.000 0.298 59 F C 1.857 177.663 175.800 0.011 0.000 1.112 59 F CA 2.115 60.078 58.000 -0.062 0.000 1.212 59 F CB -0.198 38.746 39.000 -0.092 0.000 0.975 59 F HN 0.055 nan 8.300 nan 0.000 0.476 60 N N 0.605 119.312 118.700 0.011 0.000 2.142 60 N HA -0.171 4.568 4.740 -0.001 0.000 0.186 60 N C 1.408 176.866 175.510 -0.087 0.000 1.023 60 N CA 1.607 54.607 53.050 -0.082 0.000 0.852 60 N CB -0.721 37.787 38.487 0.036 0.000 0.998 60 N HN 0.355 nan 8.380 nan 0.000 0.424 61 D N 0.329 120.720 120.400 -0.015 0.000 2.144 61 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 61 D C 1.662 177.965 176.300 0.006 0.000 0.978 61 D CA 0.715 54.719 54.000 0.006 0.000 0.833 61 D CB -0.443 40.375 40.800 0.031 0.000 0.961 61 D HN 0.250 nan 8.370 nan 0.000 0.470 62 N N -0.012 118.669 118.700 -0.031 0.000 2.120 62 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 62 N C 1.662 177.116 175.510 -0.094 0.000 1.024 62 N CA 1.099 54.114 53.050 -0.059 0.000 0.852 62 N CB -0.296 38.083 38.487 -0.180 0.000 1.003 62 N HN 0.078 nan 8.380 nan 0.000 0.424 63 C N 0.234 119.386 119.300 -0.246 0.000 2.446 63 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 63 C C 2.177 177.095 174.990 -0.120 0.000 1.275 63 C CA 0.421 59.297 59.018 -0.236 0.000 1.727 63 C CB -1.027 26.471 27.740 -0.403 0.000 2.010 63 C HN 0.511 nan 8.230 nan 0.000 0.486 64 D N 0.175 120.528 120.400 -0.077 0.000 2.092 64 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 64 D C 1.747 178.053 176.300 0.011 0.000 0.994 64 D CA 1.258 55.242 54.000 -0.028 0.000 0.828 64 D CB -0.647 40.153 40.800 0.001 0.000 0.963 64 D HN 0.573 nan 8.370 nan 0.000 0.450 65 F N 0.755 120.659 119.950 -0.076 0.000 2.120 65 F HA -0.230 4.297 4.527 -0.001 0.000 0.300 65 F C 2.125 177.894 175.800 -0.051 0.000 1.095 65 F CA 1.240 59.205 58.000 -0.057 0.000 1.249 65 F CB -0.031 38.931 39.000 -0.063 0.000 0.995 65 F HN -0.152 nan 8.300 nan 0.000 0.480 66 M N 0.668 120.066 119.600 -0.337 0.000 2.476 66 M HA -0.011 4.468 4.480 -0.001 0.000 0.262 66 M C 1.766 177.874 176.300 -0.321 0.000 1.079 66 M CA 1.042 56.083 55.300 -0.431 0.000 1.104 66 M CB -0.931 31.582 32.600 -0.146 0.000 1.409 66 M HN 0.300 nan 8.290 nan 0.000 0.467 67 V N -2.371 117.408 119.914 -0.226 0.000 3.444 67 V HA 0.164 4.284 4.120 -0.001 0.000 0.308 67 V C 1.611 177.610 176.094 -0.159 0.000 1.371 67 V CA 0.649 62.843 62.300 -0.176 0.000 1.141 67 V CB -0.968 30.783 31.823 -0.120 0.000 1.037 67 V HN 0.397 nan 8.190 nan 0.000 0.433 68 S N -0.395 115.191 115.700 -0.190 0.000 2.603 68 S HA 0.571 5.040 4.470 -0.001 0.000 0.220 68 S C 0.894 175.428 174.600 -0.109 0.000 0.967 68 S CA 0.524 58.659 58.200 -0.110 0.000 0.920 68 S CB 0.058 63.234 63.200 -0.040 0.000 0.773 68 S HN 1.295 nan 8.310 nan 0.000 0.529 69 G N 0.459 109.154 108.800 -0.175 0.000 2.488 69 G HA2 0.535 4.495 3.960 -0.001 0.000 0.301 69 G HA3 0.535 4.495 3.960 -0.001 0.000 0.301 69 G C -3.612 171.113 174.900 -0.291 0.000 1.339 69 G CA -1.103 43.894 45.100 -0.172 0.000 0.803 69 G HN 0.077 nan 8.290 nan 0.000 0.482 70 P HA 0.543 nan 4.420 nan 0.000 0.274 70 P C -0.300 176.594 177.300 -0.677 0.000 1.246 70 P CA -0.293 62.360 63.100 -0.745 0.000 0.795 70 P CB 0.872 31.857 31.700 -1.192 0.000 1.006 71 I N -2.554 117.709 120.570 -0.510 0.000 2.969 71 I HA 0.621 4.791 4.170 -0.001 0.000 0.307 71 I C -1.104 175.038 176.117 0.041 0.000 1.149 71 I CA -1.380 59.836 61.300 -0.140 0.000 1.008 71 I CB 2.253 40.106 38.000 -0.245 0.000 1.232 71 I HN 0.069 nan 8.210 nan 0.000 0.435 72 I N 2.966 123.687 120.570 0.252 0.000 2.433 72 I HA 0.391 4.560 4.170 -0.001 0.000 0.292 72 I C -0.085 176.079 176.117 0.078 0.000 1.001 72 I CA -0.492 60.968 61.300 0.267 0.000 1.119 72 I CB 2.202 40.415 38.000 0.354 0.000 1.289 72 I HN 0.765 nan 8.210 nan 0.000 0.438 73 S N 7.057 122.827 115.700 0.116 0.000 2.462 73 S HA 0.819 5.289 4.470 -0.001 0.000 0.294 73 S C -0.689 174.066 174.600 0.259 0.000 1.144 73 S CA -0.631 57.559 58.200 -0.016 0.000 1.088 73 S CB 1.255 64.335 63.200 -0.199 0.000 1.009 73 S HN 0.470 nan 8.310 nan 0.000 0.484 74 I N 2.181 122.834 120.570 0.138 0.000 2.619 74 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 74 I C -1.085 174.947 176.117 -0.142 0.000 1.100 74 I CA -1.215 60.054 61.300 -0.052 0.000 1.043 74 I CB 2.429 40.229 38.000 -0.333 0.000 1.239 74 I HN 0.394 nan 8.210 nan 0.000 0.420 75 V N 5.853 125.574 119.914 -0.323 0.000 2.370 75 V HA 0.368 4.488 4.120 -0.001 0.000 0.279 75 V C -0.852 175.075 176.094 -0.278 0.000 1.029 75 V CA -0.449 61.703 62.300 -0.246 0.000 0.870 75 V CB 1.075 32.712 31.823 -0.311 0.000 0.984 75 V HN 0.443 nan 8.190 nan 0.000 0.451 76 Y N 2.784 123.061 120.300 -0.038 0.000 2.387 76 Y HA 0.561 5.111 4.550 -0.001 0.000 0.336 76 Y C 0.334 176.235 175.900 0.002 0.000 1.067 76 Y CA -0.484 57.606 58.100 -0.016 0.000 1.114 76 Y CB 1.906 40.324 38.460 -0.070 0.000 1.208 76 Y HN 0.619 nan 8.280 nan 0.000 0.458 77 E N 1.583 121.942 120.200 0.265 0.000 2.222 77 E HA 0.729 5.078 4.350 -0.001 0.000 0.267 77 E C -0.819 175.979 176.600 0.330 0.000 0.884 77 E CA -0.665 55.858 56.400 0.206 0.000 0.764 77 E CB 1.815 31.590 29.700 0.124 0.000 1.169 77 E HN 0.864 nan 8.360 nan 0.000 0.413 78 G N 1.168 110.152 108.800 0.306 0.000 2.328 78 G HA2 0.129 4.089 3.960 -0.001 0.000 0.295 78 G HA3 0.129 4.089 3.960 -0.001 0.000 0.295 78 G C -1.069 173.989 174.900 0.264 0.000 1.413 78 G CA -0.583 44.721 45.100 0.340 0.000 0.817 78 G HN 0.384 nan 8.290 nan 0.000 0.546 79 T N 0.668 115.328 114.554 0.177 0.000 2.817 79 T HA 0.362 4.712 4.350 -0.001 0.000 0.295 79 T C 0.526 175.333 174.700 0.179 0.000 0.958 79 T CA 1.290 63.466 62.100 0.127 0.000 1.157 79 T CB -0.224 68.679 68.868 0.058 0.000 0.898 79 T HN 0.639 nan 8.240 nan 0.000 0.536 80 D N 2.831 123.306 120.400 0.125 0.000 2.708 80 D HA -0.222 4.418 4.640 -0.001 0.000 0.236 80 D C 1.148 177.516 176.300 0.113 0.000 1.146 80 D CA 0.785 54.846 54.000 0.102 0.000 0.662 80 D CB -1.104 39.748 40.800 0.086 0.000 1.059 80 D HN 0.757 nan 8.370 nan 0.000 0.428 81 A N -0.261 122.622 122.820 0.106 0.000 1.978 81 A HA -0.173 4.146 4.320 -0.001 0.000 0.220 81 A C 2.366 179.826 177.584 -0.207 0.000 1.170 81 A CA 1.340 53.300 52.037 -0.128 0.000 0.636 81 A CB -0.223 18.696 19.000 -0.135 0.000 0.810 81 A HN 0.490 nan 8.150 nan 0.000 0.448 82 I N 0.317 120.841 120.570 -0.077 0.000 2.133 82 I HA -0.246 3.923 4.170 -0.001 0.000 0.238 82 I C 2.960 179.035 176.117 -0.069 0.000 1.074 82 I CA 1.703 62.962 61.300 -0.068 0.000 1.342 82 I CB -0.374 37.616 38.000 -0.017 0.000 1.053 82 I HN 0.503 nan 8.210 nan 0.000 0.404 83 S N 0.824 116.506 115.700 -0.030 0.000 2.402 83 S HA -0.153 4.316 4.470 -0.001 0.000 0.229 83 S C 1.943 176.529 174.600 -0.023 0.000 1.021 83 S CA 0.857 59.046 58.200 -0.018 0.000 0.974 83 S CB -0.362 62.841 63.200 0.005 0.000 0.800 83 S HN 0.366 nan 8.310 nan 0.000 0.484 84 K N 0.919 121.310 120.400 -0.015 0.000 2.057 84 K HA 0.186 4.505 4.320 -0.001 0.000 0.206 84 K C 2.057 178.621 176.600 -0.061 0.000 1.050 84 K CA 1.464 57.766 56.287 0.026 0.000 0.935 84 K CB -0.376 32.250 32.500 0.210 0.000 0.715 84 K HN 0.384 nan 8.250 nan 0.000 0.439 85 I N 0.881 121.315 120.570 -0.227 0.000 2.315 85 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 85 I C 2.372 178.404 176.117 -0.141 0.000 1.117 85 I CA 0.819 61.962 61.300 -0.261 0.000 1.404 85 I CB -0.091 37.651 38.000 -0.430 0.000 1.071 85 I HN 0.112 nan 8.210 nan 0.000 0.419 86 R N 0.403 120.837 120.500 -0.110 0.000 2.081 86 R HA -0.115 4.225 4.340 -0.001 0.000 0.235 86 R C 2.318 178.590 176.300 -0.047 0.000 1.131 86 R CA 0.965 57.020 56.100 -0.074 0.000 0.960 86 R CB -0.630 29.637 30.300 -0.056 0.000 0.856 86 R HN 0.284 nan 8.270 nan 0.000 0.436 87 R N 0.727 121.207 120.500 -0.034 0.000 2.081 87 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 87 R C 2.093 178.383 176.300 -0.017 0.000 1.131 87 R CA 0.957 57.048 56.100 -0.015 0.000 0.960 87 R CB -0.440 29.860 30.300 0.000 0.000 0.856 87 R HN 0.087 nan 8.270 nan 0.000 0.436 88 L N 1.361 122.569 121.223 -0.024 0.000 2.083 88 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 88 L C 2.600 179.453 176.870 -0.028 0.000 1.083 88 L CA 1.635 56.462 54.840 -0.022 0.000 0.752 88 L CB -1.039 41.001 42.059 -0.033 0.000 0.899 88 L HN 0.288 nan 8.230 nan 0.000 0.433 89 Q N -0.358 119.418 119.800 -0.040 0.000 2.050 89 Q HA 0.037 4.376 4.340 -0.001 0.000 0.202 89 Q C 0.772 176.760 176.000 -0.020 0.000 0.980 89 Q CA 1.095 56.878 55.803 -0.033 0.000 0.840 89 Q CB 0.046 28.756 28.738 -0.046 0.000 0.898 89 Q HN 0.473 nan 8.270 nan 0.000 0.424 90 G N 1.066 109.855 108.800 -0.019 0.000 2.699 90 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.686 90 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.686 90 G C -0.985 173.909 174.900 -0.011 0.000 1.301 90 G CA -0.237 44.855 45.100 -0.012 0.000 0.816 90 G HN 0.500 nan 8.290 nan 0.000 0.595 91 N N -0.132 118.563 118.700 -0.009 0.000 2.454 91 N HA 0.112 4.852 4.740 -0.001 0.000 0.254 91 N C 1.997 177.500 175.510 -0.012 0.000 1.228 91 N CA 0.837 53.883 53.050 -0.007 0.000 0.900 91 N CB 0.591 39.074 38.487 -0.007 0.000 1.089 91 N HN 0.633 nan 8.380 nan 0.000 0.449 92 T N 1.014 115.561 114.554 -0.012 0.000 2.759 92 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 92 T C 0.938 175.612 174.700 -0.043 0.000 1.042 92 T CA 0.835 62.919 62.100 -0.027 0.000 1.140 92 T CB -0.214 68.633 68.868 -0.036 0.000 0.864 92 T HN 0.489 nan 8.240 nan 0.000 0.455 93 N N 2.093 120.772 118.700 -0.035 0.000 2.430 93 N HA 0.117 4.856 4.740 -0.001 0.000 0.265 93 N C -2.252 173.239 175.510 -0.031 0.000 1.100 93 N CA -2.104 50.923 53.050 -0.038 0.000 0.961 93 N CB 1.801 40.271 38.487 -0.028 0.000 1.075 93 N HN -0.004 nan 8.380 nan 0.000 0.478 94 P HA 0.004 nan 4.420 nan 0.000 0.230 94 P C 1.220 178.507 177.300 -0.023 0.000 1.158 94 P CA 0.716 63.798 63.100 -0.030 0.000 0.769 94 P CB 0.342 32.020 31.700 -0.037 0.000 0.807 95 L N -1.649 119.561 121.223 -0.022 0.000 2.395 95 L HA 0.046 4.386 4.340 -0.001 0.000 0.218 95 L C 2.047 178.909 176.870 -0.012 0.000 1.130 95 L CA 1.064 55.895 54.840 -0.016 0.000 0.826 95 L CB -0.476 41.575 42.059 -0.014 0.000 0.941 95 L HN -0.003 nan 8.230 nan 0.000 0.451 96 A N -1.225 121.587 122.820 -0.013 0.000 2.312 96 A HA 0.143 4.462 4.320 -0.001 0.000 0.215 96 A C 1.092 178.670 177.584 -0.009 0.000 1.256 96 A CA 0.068 52.099 52.037 -0.009 0.000 0.966 96 A CB 0.161 19.156 19.000 -0.007 0.000 1.053 96 A HN 0.280 nan 8.150 nan 0.000 0.510 97 S N 0.935 116.628 115.700 -0.012 0.000 2.533 97 S HA 0.574 5.043 4.470 -0.001 0.000 0.282 97 S C 0.305 174.900 174.600 -0.009 0.000 1.304 97 S CA -0.012 58.182 58.200 -0.010 0.000 1.063 97 S CB 0.977 64.169 63.200 -0.013 0.000 0.881 97 S HN 1.019 nan 8.310 nan 0.000 0.493 98 A N 4.388 127.203 122.820 -0.007 0.000 2.363 98 A HA 0.615 4.935 4.320 -0.001 0.000 0.270 98 A C -2.361 175.219 177.584 -0.006 0.000 1.121 98 A CA -1.901 50.132 52.037 -0.006 0.000 0.800 98 A CB -0.453 18.544 19.000 -0.004 0.000 1.052 98 A HN 0.661 nan 8.150 nan 0.000 0.493 99 P HA 0.263 nan 4.420 nan 0.000 0.267 99 P C 1.147 178.444 177.300 -0.005 0.000 1.200 99 P CA 1.845 64.941 63.100 -0.005 0.000 0.772 99 P CB 0.729 32.426 31.700 -0.005 0.000 0.855 100 G N 0.997 109.794 108.800 -0.005 0.000 2.284 100 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.230 100 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.230 100 G C 0.419 175.316 174.900 -0.005 0.000 1.021 100 G CA 0.314 45.412 45.100 -0.004 0.000 0.619 100 G HN 0.835 nan 8.290 nan 0.000 0.510 101 T N -0.523 114.027 114.554 -0.006 0.000 2.849 101 T HA 0.677 5.027 4.350 -0.001 0.000 0.284 101 T C 1.776 176.471 174.700 -0.008 0.000 1.004 101 T CA -0.008 62.087 62.100 -0.008 0.000 1.021 101 T CB 1.457 70.319 68.868 -0.009 0.000 1.013 101 T HN 0.314 nan 8.240 nan 0.000 0.527 102 I N 0.696 121.259 120.570 -0.010 0.000 2.118 102 I HA -0.196 3.974 4.170 -0.001 0.000 0.241 102 I C 3.085 179.198 176.117 -0.006 0.000 1.070 102 I CA 1.581 62.876 61.300 -0.008 0.000 1.327 102 I CB -0.327 37.667 38.000 -0.010 0.000 1.034 102 I HN 0.677 nan 8.210 nan 0.000 0.405 103 R N 0.354 120.851 120.500 -0.006 0.000 2.090 103 R HA -0.029 4.310 4.340 -0.001 0.000 0.228 103 R C 2.426 178.720 176.300 -0.010 0.000 1.110 103 R CA 1.133 57.229 56.100 -0.007 0.000 0.973 103 R CB -0.605 29.690 30.300 -0.009 0.000 0.869 103 R HN 0.450 nan 8.270 nan 0.000 0.440 104 G N 0.988 109.782 108.800 -0.010 0.000 2.422 104 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.218 104 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.218 104 G C 0.840 175.734 174.900 -0.009 0.000 1.146 104 G CA 0.959 46.053 45.100 -0.010 0.000 0.769 104 G HN 0.199 nan 8.290 nan 0.000 0.547 105 D N -0.235 120.161 120.400 -0.008 0.000 2.213 105 D HA 0.091 4.730 4.640 -0.001 0.000 0.205 105 D C 2.388 178.685 176.300 -0.007 0.000 0.961 105 D CA 0.540 54.536 54.000 -0.007 0.000 0.853 105 D CB 0.272 41.068 40.800 -0.006 0.000 0.967 105 D HN 0.360 nan 8.370 nan 0.000 0.496 106 L N -0.750 120.469 121.223 -0.006 0.000 2.803 106 L HA 0.379 4.719 4.340 -0.001 0.000 0.246 106 L C 0.718 177.585 176.870 -0.005 0.000 1.100 106 L CA -0.131 54.706 54.840 -0.004 0.000 0.919 106 L CB 0.509 42.566 42.059 -0.002 0.000 1.285 106 L HN -0.188 nan 8.230 nan 0.000 0.522 107 A N 0.324 123.139 122.820 -0.009 0.000 2.312 107 A HA 0.526 4.845 4.320 -0.001 0.000 0.328 107 A C -0.085 177.485 177.584 -0.025 0.000 1.158 107 A CA -0.141 51.887 52.037 -0.015 0.000 0.821 107 A CB 0.732 19.722 19.000 -0.015 0.000 1.170 107 A HN 0.159 nan 8.150 nan 0.000 0.490 108 N N 0.144 118.824 118.700 -0.035 0.000 2.377 108 N HA 0.222 4.961 4.740 -0.001 0.000 0.259 108 N C -1.483 173.994 175.510 -0.056 0.000 1.332 108 N CA -0.037 52.990 53.050 -0.038 0.000 0.877 108 N CB 0.425 38.894 38.487 -0.029 0.000 1.299 108 N HN 0.760 nan 8.380 nan 0.000 0.501 109 D N -1.049 119.306 120.400 -0.075 0.000 2.837 109 D HA 0.215 4.854 4.640 -0.001 0.000 0.220 109 D C 0.417 176.644 176.300 -0.121 0.000 1.236 109 D CA -0.585 53.352 54.000 -0.105 0.000 0.838 109 D CB 1.305 42.020 40.800 -0.142 0.000 1.647 109 D HN -0.019 nan 8.370 nan 0.000 0.486 110 I N 2.606 123.100 120.570 -0.128 0.000 2.493 110 I HA -0.032 4.138 4.170 -0.001 0.000 0.254 110 I C 1.905 177.906 176.117 -0.192 0.000 1.160 110 I CA 0.982 62.197 61.300 -0.142 0.000 1.445 110 I CB 0.085 38.001 38.000 -0.140 0.000 1.086 110 I HN 0.410 nan 8.210 nan 0.000 0.433 111 R N 0.847 121.200 120.500 -0.244 0.000 2.087 111 R HA 0.067 4.406 4.340 -0.001 0.000 0.213 111 R C 0.403 176.411 176.300 -0.488 0.000 1.137 111 R CA 0.209 56.109 56.100 -0.333 0.000 1.022 111 R CB 0.007 30.093 30.300 -0.355 0.000 0.920 111 R HN 0.278 nan 8.270 nan 0.000 0.451 112 E N 2.396 122.253 120.200 -0.571 0.000 1.802 112 E HA 0.006 4.355 4.350 -0.001 0.000 0.265 112 E C -0.769 175.725 176.600 -0.176 0.000 1.168 112 E CA -0.113 55.944 56.400 -0.572 0.000 1.033 112 E CB 0.321 29.730 29.700 -0.486 0.000 1.095 112 E HN 0.452 nan 8.360 nan 0.000 0.436 113 N N 3.249 121.918 118.700 -0.052 0.000 2.291 113 N HA 0.108 4.848 4.740 -0.001 0.000 0.244 113 N C 0.616 176.168 175.510 0.069 0.000 1.216 113 N CA -0.336 52.715 53.050 0.001 0.000 0.879 113 N CB 0.169 38.645 38.487 -0.018 0.000 1.167 113 N HN 0.436 nan 8.380 nan 0.000 0.515 114 L N -1.849 119.451 121.223 0.129 0.000 3.737 114 L HA -0.276 4.063 4.340 -0.001 0.000 0.370 114 L C -0.007 176.933 176.870 0.116 0.000 0.709 114 L CA 1.742 56.654 54.840 0.119 0.000 2.983 114 L CB -1.059 41.036 42.059 0.060 0.000 0.704 114 L HN 0.473 nan 8.230 nan 0.000 0.728 115 I N -1.278 119.360 120.570 0.113 0.000 2.692 115 I HA 0.439 4.608 4.170 -0.001 0.000 0.293 115 I C -0.602 175.604 176.117 0.148 0.000 1.200 115 I CA -0.672 60.692 61.300 0.106 0.000 1.036 115 I CB 1.938 39.971 38.000 0.056 0.000 1.258 115 I HN 0.153 nan 8.210 nan 0.000 0.421 116 H N 6.330 125.447 119.070 0.078 0.000 2.463 116 H HA 0.861 5.417 4.556 -0.001 0.000 0.332 116 H C -1.178 174.201 175.328 0.086 0.000 1.127 116 H CA -0.115 56.003 56.048 0.116 0.000 1.238 116 H CB 1.754 31.603 29.762 0.144 0.000 1.478 116 H HN 0.738 nan 8.280 nan 0.000 0.499 117 A N 3.352 125.784 122.820 -0.646 0.000 2.422 117 A HA 0.462 4.781 4.320 -0.001 0.000 0.302 117 A C -0.554 176.726 177.584 -0.507 0.000 1.041 117 A CA -0.801 50.998 52.037 -0.397 0.000 0.708 117 A CB 1.201 20.091 19.000 -0.184 0.000 1.257 117 A HN 0.775 nan 8.150 nan 0.000 0.414 118 S N 1.237 116.857 115.700 -0.134 0.000 2.558 118 S HA 0.102 4.572 4.470 -0.001 0.000 0.291 118 S C 0.683 175.264 174.600 -0.031 0.000 1.306 118 S CA 0.825 59.039 58.200 0.024 0.000 1.056 118 S CB 0.411 63.671 63.200 0.100 0.000 0.836 118 S HN 0.813 nan 8.310 nan 0.000 0.504 119 D N -0.358 120.048 120.400 0.010 0.000 2.369 119 D HA 0.122 4.762 4.640 -0.001 0.000 0.211 119 D C 0.370 176.681 176.300 0.017 0.000 1.077 119 D CA -0.060 53.944 54.000 0.007 0.000 0.842 119 D CB -0.003 40.816 40.800 0.031 0.000 0.947 119 D HN 0.430 nan 8.370 nan 0.000 0.509 120 S N -1.651 114.065 115.700 0.026 0.000 2.615 120 S HA 0.225 4.694 4.470 -0.001 0.000 0.268 120 S C 0.434 175.053 174.600 0.031 0.000 1.146 120 S CA -0.870 57.344 58.200 0.025 0.000 0.818 120 S CB 1.115 64.330 63.200 0.026 0.000 1.111 120 S HN -0.107 nan 8.310 nan 0.000 0.465 121 E N 0.696 120.913 120.200 0.028 0.000 2.085 121 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 121 E C 0.695 177.317 176.600 0.036 0.000 0.994 121 E CA 1.719 58.138 56.400 0.032 0.000 0.801 121 E CB -0.256 29.460 29.700 0.027 0.000 0.743 121 E HN 0.617 nan 8.360 nan 0.000 0.453 122 D N 0.488 120.907 120.400 0.032 0.000 2.117 122 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 122 D C 2.306 178.629 176.300 0.038 0.000 0.982 122 D CA 1.637 55.655 54.000 0.031 0.000 0.828 122 D CB -0.300 40.513 40.800 0.022 0.000 0.967 122 D HN 0.154 nan 8.370 nan 0.000 0.464 123 S N 0.866 116.591 115.700 0.042 0.000 2.383 123 S HA -0.030 4.440 4.470 -0.001 0.000 0.227 123 S C 2.208 176.856 174.600 0.080 0.000 1.026 123 S CA 1.052 59.283 58.200 0.052 0.000 0.981 123 S CB -0.299 62.934 63.200 0.056 0.000 0.818 123 S HN 0.234 nan 8.310 nan 0.000 0.472 124 A N 1.848 124.717 122.820 0.082 0.000 1.883 124 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 124 A C 2.428 180.078 177.584 0.109 0.000 1.186 124 A CA 1.835 53.935 52.037 0.104 0.000 0.624 124 A CB -1.269 17.777 19.000 0.078 0.000 0.822 124 A HN 0.450 nan 8.150 nan 0.000 0.444 125 V N 0.637 120.600 119.914 0.081 0.000 2.287 125 V HA -0.269 3.850 4.120 -0.001 0.000 0.248 125 V C 2.229 178.374 176.094 0.086 0.000 1.053 125 V CA 2.380 64.727 62.300 0.077 0.000 1.027 125 V CB -0.881 30.974 31.823 0.054 0.000 0.646 125 V HN 0.506 nan 8.190 nan 0.000 0.447 126 D N -0.096 120.346 120.400 0.070 0.000 2.097 126 D HA -0.158 4.481 4.640 -0.001 0.000 0.195 126 D C 2.261 178.614 176.300 0.089 0.000 0.989 126 D CA 1.438 55.471 54.000 0.056 0.000 0.827 126 D CB -0.206 40.609 40.800 0.027 0.000 0.966 126 D HN 0.569 nan 8.370 nan 0.000 0.456 127 E N 0.050 120.336 120.200 0.142 0.000 2.106 127 E HA -0.058 4.292 4.350 -0.001 0.000 0.192 127 E C 2.350 179.189 176.600 0.399 0.000 0.984 127 E CA 0.273 56.838 56.400 0.274 0.000 0.806 127 E CB 0.031 29.926 29.700 0.324 0.000 0.750 127 E HN 0.290 nan 8.360 nan 0.000 0.458 128 I N 1.370 122.129 120.570 0.316 0.000 2.226 128 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 128 I C 2.669 178.986 176.117 0.332 0.000 1.100 128 I CA 1.346 62.867 61.300 0.368 0.000 1.374 128 I CB -0.323 37.816 38.000 0.231 0.000 1.057 128 I HN 0.138 nan 8.210 nan 0.000 0.413 129 S N 0.847 116.663 115.700 0.194 0.000 2.423 129 S HA -0.096 4.373 4.470 -0.001 0.000 0.231 129 S C 1.941 176.578 174.600 0.062 0.000 1.014 129 S CA 0.751 59.028 58.200 0.127 0.000 0.965 129 S CB -0.633 62.611 63.200 0.073 0.000 0.785 129 S HN 0.412 nan 8.310 nan 0.000 0.495 130 I N -0.583 119.988 120.570 0.002 0.000 2.202 130 I HA -0.059 4.111 4.170 -0.001 0.000 0.242 130 I C 2.146 178.052 176.117 -0.352 0.000 1.091 130 I CA 1.360 62.508 61.300 -0.253 0.000 1.368 130 I CB -0.244 37.475 38.000 -0.468 0.000 1.058 130 I HN 0.362 nan 8.210 nan 0.000 0.410 131 W N -0.652 120.643 121.300 -0.009 0.000 2.812 131 W HA 0.109 4.768 4.660 -0.001 0.000 0.263 131 W C 0.410 176.670 176.519 -0.431 0.000 1.284 131 W CA -0.125 57.109 57.345 -0.185 0.000 1.430 131 W CB 0.174 29.509 29.460 -0.209 0.000 1.088 131 W HN -0.132 nan 8.180 nan 0.000 0.623 132 F N 0.323 120.451 119.950 0.297 0.000 2.584 132 F HA 0.315 4.841 4.527 -0.001 0.000 0.328 132 F C -1.813 174.058 175.800 0.119 0.000 1.407 132 F CA -2.230 55.890 58.000 0.200 0.000 1.145 132 F CB 0.533 39.636 39.000 0.172 0.000 1.440 132 F HN -0.274 nan 8.300 nan 0.000 0.580 133 P HA -0.169 nan 4.420 nan 0.000 0.218 133 P C 0.086 177.456 177.300 0.117 0.000 1.148 133 P CA 1.403 64.567 63.100 0.107 0.000 0.822 133 P CB 0.184 31.915 31.700 0.051 0.000 0.784 134 E N 0.000 120.284 120.200 0.140 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 134 E CA 0.000 56.477 56.400 0.129 0.000 0.976 134 E CB 0.000 29.776 29.700 0.126 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440