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 3evo_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 WFP 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 0.000 176.909 176.870 0.066 0.000 1.165 1 L CA 0.000 54.880 54.840 0.067 0.000 0.813 1 L CB 0.000 42.092 42.059 0.055 0.000 0.961 2 Q N 2.834 122.683 119.800 0.082 0.000 2.458 2 Q HA 0.728 5.069 4.340 0.002 0.000 0.282 2 Q C -1.042 174.999 176.000 0.068 0.000 1.106 2 Q CA -1.111 54.731 55.803 0.065 0.000 0.814 2 Q CB 3.180 31.951 28.738 0.055 0.000 1.425 2 Q HN 0.451 nan 8.270 nan 0.000 0.437 3 R N 0.153 120.684 120.500 0.052 0.000 2.637 3 R HA 0.607 4.949 4.340 0.002 0.000 0.291 3 R C -0.815 175.514 176.300 0.047 0.000 0.963 3 R CA -0.454 55.677 56.100 0.051 0.000 0.901 3 R CB 2.225 32.548 30.300 0.038 0.000 1.160 3 R HN 0.443 nan 8.270 nan 0.000 0.457 4 T N 1.937 116.522 114.554 0.052 0.000 2.906 4 T HA 0.384 4.735 4.350 0.002 0.000 0.295 4 T C -1.506 173.263 174.700 0.114 0.000 1.075 4 T CA -0.686 61.452 62.100 0.062 0.000 1.005 4 T CB 1.252 70.120 68.868 0.000 0.000 1.136 4 T HN 0.210 nan 8.240 nan 0.000 0.498 5 L N 4.862 126.183 121.223 0.163 0.000 2.296 5 L HA 0.725 5.066 4.340 0.002 0.000 0.286 5 L C -1.199 175.818 176.870 0.246 0.000 1.023 5 L CA -0.482 54.497 54.840 0.231 0.000 0.812 5 L CB 1.076 43.334 42.059 0.332 0.000 1.223 5 L HN 0.464 nan 8.230 nan 0.000 0.421 6 V N 6.296 126.334 119.914 0.208 0.000 2.555 6 V HA 0.487 4.608 4.120 0.002 0.000 0.302 6 V C 0.053 176.205 176.094 0.097 0.000 1.038 6 V CA -0.654 61.764 62.300 0.198 0.000 0.887 6 V CB 2.226 34.214 31.823 0.274 0.000 0.991 6 V HN 0.613 nan 8.190 nan 0.000 0.434 7 L N 5.213 126.485 121.223 0.082 0.000 2.322 7 L HA 0.565 4.906 4.340 0.002 0.000 0.281 7 L C -0.701 176.183 176.870 0.023 0.000 1.014 7 L CA -0.727 54.054 54.840 -0.098 0.000 0.815 7 L CB 1.764 43.630 42.059 -0.322 0.000 1.247 7 L HN 0.370 nan 8.230 nan 0.000 0.421 8 I N 3.349 123.943 120.570 0.039 0.000 2.312 8 I HA 0.246 4.417 4.170 0.002 0.000 0.291 8 I C 0.450 176.640 176.117 0.122 0.000 1.031 8 I CA -0.249 61.108 61.300 0.094 0.000 1.293 8 I CB 0.819 38.883 38.000 0.107 0.000 1.403 8 I HN 0.598 nan 8.210 nan 0.000 0.484 9 K N 7.540 128.008 120.400 0.112 0.000 2.098 9 K HA 0.304 4.625 4.320 0.002 0.000 0.244 9 K C -1.545 175.131 176.600 0.127 0.000 1.014 9 K CA -1.352 54.973 56.287 0.062 0.000 0.917 9 K CB 0.505 33.087 32.500 0.137 0.000 1.072 9 K HN 0.179 nan 8.250 nan 0.000 0.477 10 P HA -0.187 nan 4.420 nan 0.000 0.220 10 P C 0.370 177.793 177.300 0.205 0.000 1.148 10 P CA 1.242 64.341 63.100 -0.001 0.000 0.803 10 P CB 0.088 31.592 31.700 -0.326 0.000 0.782 11 D N -0.250 120.339 120.400 0.316 0.000 2.219 11 D HA -0.125 4.516 4.640 0.002 0.000 0.205 11 D C 1.743 178.160 176.300 0.194 0.000 0.970 11 D CA 1.339 55.527 54.000 0.314 0.000 0.851 11 D CB -1.069 39.938 40.800 0.345 0.000 0.943 11 D HN 0.105 nan 8.370 nan 0.000 0.488 12 A N 0.149 123.069 122.820 0.167 0.000 1.930 12 A HA -0.046 4.275 4.320 0.002 0.000 0.217 12 A C 2.060 179.623 177.584 -0.035 0.000 1.175 12 A CA 0.857 52.913 52.037 0.031 0.000 0.627 12 A CB -1.043 17.932 19.000 -0.043 0.000 0.815 12 A HN 0.187 nan 8.150 nan 0.000 0.443 13 F N -0.189 119.801 119.950 0.066 0.000 2.113 13 F HA -0.111 4.416 4.527 0.001 0.000 0.297 13 F C 2.400 178.237 175.800 0.061 0.000 1.103 13 F CA 1.704 59.746 58.000 0.069 0.000 1.248 13 F CB -0.376 38.671 39.000 0.078 0.000 0.999 13 F HN 0.283 nan 8.300 nan 0.000 0.475 14 E N 0.706 121.052 120.200 0.243 0.000 2.118 14 E HA -0.175 4.176 4.350 0.002 0.000 0.195 14 E C 1.745 178.407 176.600 0.103 0.000 0.992 14 E CA 1.436 57.930 56.400 0.157 0.000 0.804 14 E CB -0.104 29.683 29.700 0.146 0.000 0.741 14 E HN 0.261 nan 8.360 nan 0.000 0.458 15 R N -0.624 119.926 120.500 0.084 0.000 2.359 15 R HA 0.250 4.591 4.340 0.002 0.000 0.231 15 R C -0.113 176.199 176.300 0.021 0.000 0.913 15 R CA 0.613 56.741 56.100 0.047 0.000 1.075 15 R CB 0.362 30.687 30.300 0.042 0.000 1.087 15 R HN -0.051 nan 8.270 nan 0.000 0.515 16 S N 0.687 116.394 115.700 0.012 0.000 3.706 16 S HA -0.130 4.341 4.470 0.002 0.000 0.363 16 S C 0.371 174.942 174.600 -0.048 0.000 0.999 16 S CA 0.447 58.634 58.200 -0.022 0.000 1.143 16 S CB -1.267 61.933 63.200 0.001 0.000 0.902 16 S HN 0.408 nan 8.310 nan 0.000 0.476 17 L N -0.547 120.632 121.223 -0.073 0.000 2.857 17 L HA 0.179 4.520 4.340 0.002 0.000 0.249 17 L C 1.818 178.622 176.870 -0.110 0.000 1.172 17 L CA -0.075 54.725 54.840 -0.066 0.000 0.980 17 L CB 0.294 42.334 42.059 -0.032 0.000 1.299 17 L HN 0.318 nan 8.230 nan 0.000 0.535 18 V N 0.676 120.466 119.914 -0.206 0.000 2.255 18 V HA -0.323 3.798 4.120 0.002 0.000 0.247 18 V C 2.716 178.739 176.094 -0.119 0.000 1.051 18 V CA 2.291 64.434 62.300 -0.261 0.000 1.018 18 V CB -0.652 30.870 31.823 -0.501 0.000 0.641 18 V HN 0.560 nan 8.190 nan 0.000 0.445 19 A N -0.161 122.605 122.820 -0.090 0.000 1.930 19 A HA -0.230 4.091 4.320 0.002 0.000 0.217 19 A C 2.171 179.743 177.584 -0.021 0.000 1.175 19 A CA 1.886 53.901 52.037 -0.037 0.000 0.627 19 A CB -0.514 18.469 19.000 -0.029 0.000 0.815 19 A HN 0.597 nan 8.150 nan 0.000 0.443 20 E N 0.530 120.713 120.200 -0.029 0.000 2.058 20 E HA -0.188 4.163 4.350 0.002 0.000 0.194 20 E C 1.623 178.217 176.600 -0.010 0.000 0.997 20 E CA 1.865 58.255 56.400 -0.017 0.000 0.801 20 E CB -0.414 29.275 29.700 -0.019 0.000 0.746 20 E HN 0.647 nan 8.360 nan 0.000 0.450 21 I N -0.269 120.293 120.570 -0.014 0.000 2.193 21 I HA -0.240 3.931 4.170 0.002 0.000 0.240 21 I C 2.574 178.701 176.117 0.016 0.000 1.084 21 I CA 1.218 62.517 61.300 -0.001 0.000 1.365 21 I CB -0.276 37.725 38.000 0.001 0.000 1.064 21 I HN 0.173 nan 8.210 nan 0.000 0.410 22 M N 0.337 119.961 119.600 0.039 0.000 2.202 22 M HA -0.141 4.340 4.480 0.002 0.000 0.262 22 M C 2.315 178.652 176.300 0.062 0.000 1.063 22 M CA 1.953 57.310 55.300 0.095 0.000 1.097 22 M CB -0.814 31.857 32.600 0.117 0.000 1.382 22 M HN 0.403 nan 8.290 nan 0.000 0.413 23 G N 0.063 108.882 108.800 0.031 0.000 2.408 23 G HA2 -0.174 3.787 3.960 0.002 0.000 0.217 23 G HA3 -0.174 3.787 3.960 0.002 0.000 0.217 23 G C 1.632 176.538 174.900 0.009 0.000 1.150 23 G CA 0.439 45.552 45.100 0.022 0.000 0.776 23 G HN 0.387 nan 8.290 nan 0.000 0.542 24 R N -0.205 120.294 120.500 -0.001 0.000 2.096 24 R HA 0.068 4.409 4.340 0.002 0.000 0.235 24 R C 2.499 178.793 176.300 -0.011 0.000 1.127 24 R CA 1.029 57.125 56.100 -0.007 0.000 0.968 24 R CB -0.315 29.979 30.300 -0.010 0.000 0.861 24 R HN 0.392 nan 8.270 nan 0.000 0.440 25 I N 0.280 120.822 120.570 -0.046 0.000 2.286 25 I HA -0.210 3.961 4.170 0.002 0.000 0.245 25 I C 2.493 178.602 176.117 -0.013 0.000 1.104 25 I CA 1.108 62.347 61.300 -0.102 0.000 1.397 25 I CB -0.259 37.476 38.000 -0.442 0.000 1.072 25 I HN 0.235 nan 8.210 nan 0.000 0.417 26 E N 1.627 121.834 120.200 0.012 0.000 2.077 26 E HA -0.251 4.100 4.350 0.002 0.000 0.193 26 E C 2.039 178.646 176.600 0.012 0.000 0.989 26 E CA 1.330 57.761 56.400 0.051 0.000 0.800 26 E CB 0.120 29.860 29.700 0.067 0.000 0.746 26 E HN 0.373 nan 8.360 nan 0.000 0.452 27 K N 0.088 120.488 120.400 0.000 0.000 2.283 27 K HA -0.130 4.191 4.320 0.002 0.000 0.202 27 K C 1.877 178.449 176.600 -0.046 0.000 1.048 27 K CA 0.912 57.188 56.287 -0.018 0.000 0.948 27 K CB 0.057 32.550 32.500 -0.012 0.000 0.742 27 K HN -0.122 nan 8.250 nan 0.000 0.458 28 K N 1.021 121.392 120.400 -0.049 0.000 2.444 28 K HA 0.004 4.325 4.320 0.002 0.000 0.193 28 K C -0.062 176.337 176.600 -0.336 0.000 1.024 28 K CA 0.428 56.641 56.287 -0.123 0.000 1.077 28 K CB -0.181 32.323 32.500 0.007 0.000 0.833 28 K HN 0.165 nan 8.250 nan 0.000 0.517 29 N N -1.047 117.512 118.700 -0.235 0.000 2.937 29 N HA -0.176 4.565 4.740 0.002 0.000 0.248 29 N C -1.184 174.126 175.510 -0.333 0.000 1.069 29 N CA -0.072 52.827 53.050 -0.251 0.000 0.822 29 N CB -1.131 37.200 38.487 -0.260 0.000 1.122 29 N HN 0.074 nan 8.380 nan 0.000 0.554 30 F N 1.321 121.254 119.950 -0.030 0.000 2.375 30 F HA 0.413 4.941 4.527 0.002 0.000 0.333 30 F C 0.939 176.809 175.800 0.116 0.000 1.104 30 F CA -0.074 57.931 58.000 0.007 0.000 1.149 30 F CB 0.831 39.765 39.000 -0.111 0.000 1.190 30 F HN -0.252 nan 8.300 nan 0.000 0.533 31 K N 3.627 124.258 120.400 0.385 0.000 2.221 31 K HA 0.469 4.790 4.320 0.002 0.000 0.258 31 K C -0.552 176.217 176.600 0.282 0.000 0.944 31 K CA -0.576 55.873 56.287 0.271 0.000 0.823 31 K CB 2.260 34.848 32.500 0.146 0.000 1.113 31 K HN 0.550 nan 8.250 nan 0.000 0.431 32 I N 2.497 123.163 120.570 0.160 0.000 2.556 32 I HA -0.066 4.105 4.170 0.002 0.000 0.284 32 I C 1.506 177.586 176.117 -0.062 0.000 1.114 32 I CA -0.064 61.197 61.300 -0.066 0.000 1.418 32 I CB 0.588 38.534 38.000 -0.090 0.000 1.394 32 I HN 0.419 nan 8.210 nan 0.000 0.552 33 V N 0.910 120.745 119.914 -0.132 0.000 3.612 33 V HA 0.361 4.483 4.120 0.002 0.000 0.268 33 V C 0.485 176.457 176.094 -0.202 0.000 1.365 33 V CA 0.177 62.405 62.300 -0.120 0.000 1.044 33 V CB 0.369 32.145 31.823 -0.079 0.000 0.820 33 V HN 0.643 nan 8.190 nan 0.000 0.444 34 S N 0.773 116.280 115.700 -0.323 0.000 2.537 34 S HA 0.820 5.291 4.470 0.002 0.000 0.270 34 S C -1.032 173.375 174.600 -0.323 0.000 1.142 34 S CA -0.396 57.531 58.200 -0.455 0.000 0.870 34 S CB 2.336 64.884 63.200 -1.087 0.000 1.112 34 S HN 0.482 nan 8.310 nan 0.000 0.466 35 M N 2.384 121.977 119.600 -0.012 0.000 2.325 35 M HA 0.467 4.948 4.480 0.002 0.000 0.285 35 M C -2.409 174.087 176.300 0.325 0.000 1.119 35 M CA -0.255 55.169 55.300 0.205 0.000 0.959 35 M CB 1.587 34.222 32.600 0.060 0.000 1.737 35 M HN 0.594 nan 8.290 nan 0.000 0.486 36 K N 3.508 124.122 120.400 0.357 0.000 2.427 36 K HA 0.488 4.809 4.320 0.002 0.000 0.252 36 K C -1.767 174.856 176.600 0.038 0.000 0.931 36 K CA -0.624 55.706 56.287 0.072 0.000 0.793 36 K CB 2.848 35.232 32.500 -0.193 0.000 1.211 36 K HN 0.600 nan 8.250 nan 0.000 0.426 37 F N 2.258 122.097 119.950 -0.185 0.000 2.408 37 F HA 0.437 4.965 4.527 0.001 0.000 0.344 37 F C -1.308 174.315 175.800 -0.296 0.000 1.112 37 F CA -0.500 57.440 58.000 -0.100 0.000 1.096 37 F CB 0.665 39.643 39.000 -0.036 0.000 1.129 37 F HN 0.443 nan 8.300 nan 0.000 0.486 38 W N 5.423 126.168 121.300 -0.925 0.000 2.411 38 W HA 0.334 4.995 4.660 0.001 0.000 0.317 38 W C 1.085 176.915 176.519 -1.148 0.000 1.030 38 W CA -0.538 56.359 57.345 -0.747 0.000 1.239 38 W CB 1.559 30.772 29.460 -0.412 0.000 1.304 38 W HN 0.651 nan 8.180 nan 0.000 0.437 39 S N 1.419 116.740 115.700 -0.632 0.000 2.383 39 S HA -0.141 4.330 4.470 0.002 0.000 0.229 39 S C 0.589 175.027 174.600 -0.270 0.000 1.030 39 S CA 1.007 58.972 58.200 -0.392 0.000 1.002 39 S CB 0.087 63.261 63.200 -0.044 0.000 0.829 39 S HN 0.480 nan 8.310 nan 0.000 0.467 40 K N 0.368 120.677 120.400 -0.151 0.000 2.588 40 K HA 0.574 4.895 4.320 0.002 0.000 0.250 40 K C -1.259 175.320 176.600 -0.036 0.000 0.972 40 K CA -0.403 55.814 56.287 -0.116 0.000 0.821 40 K CB 1.691 34.144 32.500 -0.078 0.000 1.249 40 K HN 0.239 nan 8.250 nan 0.000 0.442 41 A N 4.775 127.529 122.820 -0.111 0.000 2.425 41 A HA 0.395 4.716 4.320 0.002 0.000 0.249 41 A C -2.337 175.183 177.584 -0.107 0.000 1.084 41 A CA -1.039 50.907 52.037 -0.152 0.000 0.781 41 A CB -0.272 18.559 19.000 -0.280 0.000 1.019 41 A HN 0.477 nan 8.150 nan 0.000 0.490 42 P HA 0.116 nan 4.420 nan 0.000 0.268 42 P C 0.772 178.000 177.300 -0.120 0.000 1.204 42 P CA -0.164 62.883 63.100 -0.090 0.000 0.768 42 P CB 0.598 32.244 31.700 -0.090 0.000 0.842 43 R N 4.806 125.257 120.500 -0.083 0.000 2.117 43 R HA -0.212 4.129 4.340 0.002 0.000 0.243 43 R C 1.689 177.946 176.300 -0.072 0.000 1.143 43 R CA 2.281 58.337 56.100 -0.072 0.000 0.968 43 R CB -1.093 29.177 30.300 -0.050 0.000 0.863 43 R HN 0.545 nan 8.270 nan 0.000 0.444 44 N N 0.474 119.124 118.700 -0.084 0.000 2.188 44 N HA -0.162 4.579 4.740 0.002 0.000 0.184 44 N C 1.781 177.200 175.510 -0.151 0.000 1.018 44 N CA 1.778 54.778 53.050 -0.084 0.000 0.858 44 N CB -0.630 37.812 38.487 -0.075 0.000 0.989 44 N HN 0.371 nan 8.380 nan 0.000 0.426 45 L N 0.073 121.128 121.223 -0.280 0.000 2.093 45 L HA -0.030 4.311 4.340 0.002 0.000 0.208 45 L C 2.321 178.966 176.870 -0.374 0.000 1.085 45 L CA 0.623 55.145 54.840 -0.530 0.000 0.755 45 L CB -0.382 41.081 42.059 -0.993 0.000 0.904 45 L HN 0.062 nan 8.230 nan 0.000 0.435 46 I N 0.290 120.768 120.570 -0.154 0.000 2.226 46 I HA -0.247 3.924 4.170 0.002 0.000 0.245 46 I C 2.455 178.670 176.117 0.162 0.000 1.100 46 I CA 1.617 62.951 61.300 0.057 0.000 1.374 46 I CB -0.922 37.100 38.000 0.037 0.000 1.057 46 I HN 0.376 nan 8.210 nan 0.000 0.413 47 E N 0.330 120.597 120.200 0.112 0.000 2.106 47 E HA -0.220 4.131 4.350 0.002 0.000 0.192 47 E C 2.171 178.928 176.600 0.261 0.000 0.984 47 E CA 0.859 57.434 56.400 0.292 0.000 0.806 47 E CB -0.085 29.781 29.700 0.277 0.000 0.750 47 E HN 0.591 nan 8.360 nan 0.000 0.458 48 Q N -0.171 119.672 119.800 0.072 0.000 2.050 48 Q HA -0.216 4.125 4.340 0.002 0.000 0.202 48 Q C 2.107 178.111 176.000 0.006 0.000 0.980 48 Q CA 1.595 57.397 55.803 -0.002 0.000 0.840 48 Q CB -0.278 28.387 28.738 -0.122 0.000 0.898 48 Q HN 0.383 nan 8.270 nan 0.000 0.424 49 H N -0.567 118.428 119.070 -0.125 0.000 2.352 49 H HA -0.163 4.394 4.556 0.002 0.000 0.299 49 H C 0.428 175.660 175.328 -0.160 0.000 1.097 49 H CA 1.591 57.527 56.048 -0.187 0.000 1.311 49 H CB 0.065 29.700 29.762 -0.213 0.000 1.377 49 H HN 0.269 nan 8.280 nan 0.000 0.504 50 Y N 0.867 121.332 120.300 0.275 0.000 2.683 50 Y HA 0.094 4.645 4.550 0.002 0.000 0.297 50 Y C 1.738 177.880 175.900 0.403 0.000 1.147 50 Y CA -0.397 57.947 58.100 0.405 0.000 1.274 50 Y CB 0.251 39.002 38.460 0.485 0.000 1.143 50 Y HN 0.326 nan 8.280 nan 0.000 0.527 51 K N 0.640 121.207 120.400 0.278 0.000 2.160 51 K HA -0.281 4.040 4.320 0.002 0.000 0.206 51 K C 1.492 178.092 176.600 -0.000 0.000 1.047 51 K CA 2.133 58.483 56.287 0.106 0.000 0.930 51 K CB -0.386 32.126 32.500 0.020 0.000 0.720 51 K HN 0.569 nan 8.250 nan 0.000 0.450 52 E N 0.855 121.054 120.200 -0.002 0.000 2.265 52 E HA -0.217 4.134 4.350 0.002 0.000 0.196 52 E C 1.036 177.487 176.600 -0.248 0.000 0.996 52 E CA 1.050 57.355 56.400 -0.158 0.000 0.832 52 E CB -0.312 29.253 29.700 -0.225 0.000 0.756 52 E HN 0.587 nan 8.360 nan 0.000 0.491 53 H N 0.678 119.790 119.070 0.071 0.000 2.529 53 H HA 0.144 4.701 4.556 0.002 0.000 0.277 53 H C 1.938 177.065 175.328 -0.334 0.000 1.004 53 H CA 0.747 56.813 56.048 0.031 0.000 1.167 53 H CB 0.646 30.614 29.762 0.343 0.000 1.445 53 H HN 0.319 nan 8.280 nan 0.000 0.554 54 S N 0.725 116.074 115.700 -0.585 0.000 2.419 54 S HA -0.121 4.350 4.470 0.002 0.000 0.233 54 S C 1.354 175.479 174.600 -0.792 0.000 1.016 54 S CA 0.953 58.318 58.200 -1.391 0.000 0.974 54 S CB 0.101 62.776 63.200 -0.874 0.000 0.786 54 S HN 0.258 nan 8.310 nan 0.000 0.492 55 E N 0.952 120.907 120.200 -0.407 0.000 2.476 55 E HA 0.240 4.591 4.350 0.002 0.000 0.196 55 E C 0.095 176.575 176.600 -0.200 0.000 1.029 55 E CA 0.044 56.298 56.400 -0.243 0.000 0.896 55 E CB -0.035 29.563 29.700 -0.169 0.000 1.012 55 E HN 0.626 nan 8.360 nan 0.000 0.475 56 Q N 0.531 120.170 119.800 -0.269 0.000 2.306 56 Q HA 0.136 4.477 4.340 0.002 0.000 0.241 56 Q C 1.432 177.240 176.000 -0.320 0.000 0.948 56 Q CA 0.027 55.604 55.803 -0.376 0.000 0.886 56 Q CB 1.468 29.703 28.738 -0.837 0.000 1.227 56 Q HN 0.103 nan 8.270 nan 0.000 0.457 57 S N 1.063 116.628 115.700 -0.224 0.000 2.383 57 S HA -0.231 4.240 4.470 0.002 0.000 0.229 57 S C 1.550 176.139 174.600 -0.017 0.000 1.030 57 S CA 1.902 60.065 58.200 -0.062 0.000 1.002 57 S CB -0.579 62.639 63.200 0.031 0.000 0.829 57 S HN 0.718 nan 8.310 nan 0.000 0.467 58 Y N -0.844 119.504 120.300 0.080 0.000 2.490 58 Y HA 0.455 5.006 4.550 0.002 0.000 0.281 58 Y C 1.687 177.624 175.900 0.061 0.000 1.174 58 Y CA -1.230 56.896 58.100 0.042 0.000 1.295 58 Y CB -0.894 37.564 38.460 -0.003 0.000 1.062 58 Y HN 0.206 nan 8.280 nan 0.000 0.522 59 F N 2.201 122.029 119.950 -0.204 0.000 2.069 59 F HA -0.242 4.286 4.527 0.002 0.000 0.298 59 F C 1.828 177.627 175.800 -0.001 0.000 1.113 59 F CA 2.034 59.982 58.000 -0.087 0.000 1.214 59 F CB -0.222 38.711 39.000 -0.112 0.000 0.978 59 F HN 0.043 nan 8.300 nan 0.000 0.474 60 N N 0.719 119.414 118.700 -0.008 0.000 2.120 60 N HA -0.180 4.561 4.740 0.002 0.000 0.188 60 N C 1.443 176.892 175.510 -0.101 0.000 1.024 60 N CA 1.605 54.590 53.050 -0.108 0.000 0.852 60 N CB -0.735 37.765 38.487 0.021 0.000 1.003 60 N HN 0.357 nan 8.380 nan 0.000 0.424 61 D N 0.282 120.669 120.400 -0.021 0.000 2.117 61 D HA -0.116 4.525 4.640 0.002 0.000 0.197 61 D C 1.677 177.977 176.300 0.001 0.000 0.987 61 D CA 0.794 54.796 54.000 0.003 0.000 0.829 61 D CB -0.429 40.389 40.800 0.030 0.000 0.961 61 D HN 0.284 nan 8.370 nan 0.000 0.460 62 N N -0.092 118.589 118.700 -0.032 0.000 2.142 62 N HA -0.117 4.624 4.740 0.002 0.000 0.186 62 N C 1.713 177.167 175.510 -0.093 0.000 1.023 62 N CA 1.219 54.237 53.050 -0.053 0.000 0.852 62 N CB -0.198 38.197 38.487 -0.152 0.000 0.998 62 N HN 0.072 nan 8.380 nan 0.000 0.424 63 C N 0.344 119.493 119.300 -0.253 0.000 2.429 63 C HA -0.043 4.418 4.460 0.002 0.000 0.277 63 C C 2.145 177.062 174.990 -0.121 0.000 1.262 63 C CA 0.476 59.353 59.018 -0.234 0.000 1.733 63 C CB -1.064 26.431 27.740 -0.408 0.000 2.010 63 C HN 0.523 nan 8.230 nan 0.000 0.483 64 D N 0.210 120.561 120.400 -0.080 0.000 2.116 64 D HA -0.169 4.472 4.640 0.002 0.000 0.193 64 D C 1.736 178.046 176.300 0.016 0.000 0.998 64 D CA 1.309 55.292 54.000 -0.027 0.000 0.836 64 D CB -0.616 40.185 40.800 0.001 0.000 0.951 64 D HN 0.599 nan 8.370 nan 0.000 0.449 65 F N 0.680 120.584 119.950 -0.077 0.000 2.134 65 F HA -0.176 4.352 4.527 0.001 0.000 0.299 65 F C 2.108 177.877 175.800 -0.052 0.000 1.097 65 F CA 1.054 59.020 58.000 -0.057 0.000 1.264 65 F CB -0.027 38.937 39.000 -0.059 0.000 1.001 65 F HN -0.185 nan 8.300 nan 0.000 0.479 66 M N 0.801 120.196 119.600 -0.341 0.000 2.549 66 M HA -0.019 4.462 4.480 0.002 0.000 0.260 66 M C 1.693 177.795 176.300 -0.329 0.000 1.076 66 M CA 1.005 56.048 55.300 -0.428 0.000 1.090 66 M CB -1.001 31.513 32.600 -0.143 0.000 1.418 66 M HN 0.301 nan 8.290 nan 0.000 0.486 67 V N -2.621 117.153 119.914 -0.233 0.000 3.376 67 V HA 0.186 4.307 4.120 0.002 0.000 0.313 67 V C 1.566 177.564 176.094 -0.159 0.000 1.393 67 V CA 0.612 62.805 62.300 -0.179 0.000 1.125 67 V CB -0.829 30.923 31.823 -0.119 0.000 1.037 67 V HN 0.389 nan 8.190 nan 0.000 0.440 68 S N -0.370 115.216 115.700 -0.190 0.000 2.603 68 S HA 0.578 5.049 4.470 0.002 0.000 0.220 68 S C 0.895 175.430 174.600 -0.108 0.000 0.967 68 S CA 0.557 58.692 58.200 -0.108 0.000 0.920 68 S CB 0.105 63.286 63.200 -0.032 0.000 0.773 68 S HN 1.284 nan 8.310 nan 0.000 0.529 69 G N 0.522 109.216 108.800 -0.176 0.000 2.489 69 G HA2 0.547 4.508 3.960 0.002 0.000 0.305 69 G HA3 0.547 4.508 3.960 0.002 0.000 0.305 69 G C -3.589 171.136 174.900 -0.292 0.000 1.311 69 G CA -1.127 43.870 45.100 -0.172 0.000 0.813 69 G HN 0.087 nan 8.290 nan 0.000 0.480 70 P HA 0.510 nan 4.420 nan 0.000 0.272 70 P C -0.265 176.646 177.300 -0.649 0.000 1.230 70 P CA -0.251 62.408 63.100 -0.734 0.000 0.788 70 P CB 0.862 31.841 31.700 -1.201 0.000 0.949 71 I N -2.351 117.914 120.570 -0.509 0.000 3.042 71 I HA 0.628 4.799 4.170 0.002 0.000 0.310 71 I C -1.071 175.049 176.117 0.004 0.000 1.117 71 I CA -1.447 59.749 61.300 -0.173 0.000 1.003 71 I CB 2.244 40.062 38.000 -0.302 0.000 1.228 71 I HN 0.073 nan 8.210 nan 0.000 0.443 72 I N 2.816 123.514 120.570 0.213 0.000 2.433 72 I HA 0.372 4.543 4.170 0.002 0.000 0.292 72 I C -0.133 176.016 176.117 0.053 0.000 1.001 72 I CA -0.538 60.906 61.300 0.240 0.000 1.119 72 I CB 2.208 40.408 38.000 0.334 0.000 1.289 72 I HN 0.745 nan 8.210 nan 0.000 0.438 73 S N 6.993 122.741 115.700 0.080 0.000 2.442 73 S HA 0.798 5.269 4.470 0.002 0.000 0.297 73 S C -0.675 174.088 174.600 0.271 0.000 1.131 73 S CA -0.637 57.542 58.200 -0.034 0.000 1.092 73 S CB 1.081 64.110 63.200 -0.285 0.000 0.998 73 S HN 0.461 nan 8.310 nan 0.000 0.478 74 I N 2.348 123.013 120.570 0.157 0.000 2.582 74 I HA 0.405 4.577 4.170 0.002 0.000 0.292 74 I C -0.981 175.072 176.117 -0.108 0.000 1.066 74 I CA -1.239 60.044 61.300 -0.029 0.000 1.053 74 I CB 2.356 40.171 38.000 -0.307 0.000 1.241 74 I HN 0.382 nan 8.210 nan 0.000 0.421 75 V N 6.001 125.744 119.914 -0.285 0.000 2.370 75 V HA 0.343 4.464 4.120 0.002 0.000 0.279 75 V C -0.779 175.144 176.094 -0.284 0.000 1.029 75 V CA -0.458 61.706 62.300 -0.226 0.000 0.870 75 V CB 0.854 32.501 31.823 -0.294 0.000 0.984 75 V HN 0.440 nan 8.190 nan 0.000 0.451 76 Y N 2.771 123.054 120.300 -0.028 0.000 2.387 76 Y HA 0.551 5.102 4.550 0.001 0.000 0.336 76 Y C 0.373 176.272 175.900 -0.002 0.000 1.067 76 Y CA -0.436 57.653 58.100 -0.017 0.000 1.114 76 Y CB 1.830 40.243 38.460 -0.079 0.000 1.208 76 Y HN 0.603 nan 8.280 nan 0.000 0.458 77 E N 1.495 121.852 120.200 0.261 0.000 2.222 77 E HA 0.728 5.079 4.350 0.002 0.000 0.267 77 E C -0.799 176.008 176.600 0.345 0.000 0.884 77 E CA -0.666 55.859 56.400 0.209 0.000 0.764 77 E CB 1.826 31.602 29.700 0.127 0.000 1.169 77 E HN 0.874 nan 8.360 nan 0.000 0.413 78 G N 1.334 110.330 108.800 0.326 0.000 2.338 78 G HA2 0.115 4.076 3.960 0.002 0.000 0.295 78 G HA3 0.115 4.076 3.960 0.002 0.000 0.295 78 G C -1.047 174.020 174.900 0.278 0.000 1.461 78 G CA -0.831 44.480 45.100 0.351 0.000 0.817 78 G HN 0.382 nan 8.290 nan 0.000 0.556 79 T N 1.911 116.571 114.554 0.178 0.000 2.829 79 T HA 0.311 4.662 4.350 0.002 0.000 0.293 79 T C 0.233 175.045 174.700 0.187 0.000 0.970 79 T CA 1.234 63.413 62.100 0.131 0.000 1.168 79 T CB 0.265 69.171 68.868 0.064 0.000 0.911 79 T HN 0.642 nan 8.240 nan 0.000 0.535 80 D N 1.355 121.834 120.400 0.131 0.000 2.751 80 D HA -0.231 4.410 4.640 0.002 0.000 0.233 80 D C 1.243 177.617 176.300 0.123 0.000 1.149 80 D CA 0.812 54.877 54.000 0.109 0.000 0.682 80 D CB -1.037 39.818 40.800 0.092 0.000 1.068 80 D HN 0.739 nan 8.370 nan 0.000 0.429 81 A N -0.265 122.622 122.820 0.112 0.000 1.940 81 A HA -0.178 4.143 4.320 0.002 0.000 0.219 81 A C 2.386 179.844 177.584 -0.210 0.000 1.176 81 A CA 1.430 53.384 52.037 -0.138 0.000 0.631 81 A CB -0.262 18.643 19.000 -0.158 0.000 0.814 81 A HN 0.486 nan 8.150 nan 0.000 0.446 82 I N 0.403 120.927 120.570 -0.076 0.000 2.113 82 I HA -0.268 3.903 4.170 0.002 0.000 0.238 82 I C 2.980 179.059 176.117 -0.063 0.000 1.070 82 I CA 1.781 63.042 61.300 -0.065 0.000 1.332 82 I CB -0.385 37.606 38.000 -0.015 0.000 1.044 82 I HN 0.511 nan 8.210 nan 0.000 0.402 83 S N 0.785 116.470 115.700 -0.024 0.000 2.383 83 S HA -0.163 4.308 4.470 0.002 0.000 0.227 83 S C 1.962 176.554 174.600 -0.013 0.000 1.026 83 S CA 0.872 59.065 58.200 -0.011 0.000 0.981 83 S CB -0.396 62.810 63.200 0.011 0.000 0.818 83 S HN 0.357 nan 8.310 nan 0.000 0.472 84 K N 0.934 121.334 120.400 0.001 0.000 2.057 84 K HA 0.130 4.451 4.320 0.002 0.000 0.207 84 K C 2.066 178.644 176.600 -0.037 0.000 1.049 84 K CA 1.615 57.930 56.287 0.046 0.000 0.931 84 K CB -0.393 32.251 32.500 0.241 0.000 0.714 84 K HN 0.412 nan 8.250 nan 0.000 0.440 85 I N 0.784 121.238 120.570 -0.193 0.000 2.439 85 I HA -0.209 3.962 4.170 0.002 0.000 0.251 85 I C 2.316 178.359 176.117 -0.122 0.000 1.139 85 I CA 0.716 61.879 61.300 -0.228 0.000 1.438 85 I CB -0.100 37.664 38.000 -0.393 0.000 1.085 85 I HN 0.108 nan 8.210 nan 0.000 0.427 86 R N 0.604 121.047 120.500 -0.095 0.000 2.105 86 R HA -0.169 4.172 4.340 0.002 0.000 0.239 86 R C 2.303 178.582 176.300 -0.036 0.000 1.135 86 R CA 1.275 57.338 56.100 -0.062 0.000 0.967 86 R CB -0.655 29.618 30.300 -0.045 0.000 0.861 86 R HN 0.327 nan 8.270 nan 0.000 0.442 87 R N 0.259 120.745 120.500 -0.024 0.000 2.075 87 R HA -0.070 4.271 4.340 0.002 0.000 0.232 87 R C 2.140 178.434 176.300 -0.009 0.000 1.126 87 R CA 0.872 56.968 56.100 -0.008 0.000 0.963 87 R CB -0.255 30.049 30.300 0.007 0.000 0.858 87 R HN 0.007 nan 8.270 nan 0.000 0.435 88 L N 1.106 122.321 121.223 -0.014 0.000 2.083 88 L HA -0.165 4.176 4.340 0.002 0.000 0.209 88 L C 2.397 179.254 176.870 -0.021 0.000 1.083 88 L CA 1.737 56.569 54.840 -0.013 0.000 0.752 88 L CB -0.914 41.134 42.059 -0.019 0.000 0.899 88 L HN 0.333 nan 8.230 nan 0.000 0.433 89 Q N -0.390 119.390 119.800 -0.032 0.000 2.030 89 Q HA 0.020 4.361 4.340 0.002 0.000 0.204 89 Q C 0.778 176.770 176.000 -0.015 0.000 0.986 89 Q CA 1.098 56.885 55.803 -0.026 0.000 0.843 89 Q CB 0.004 28.718 28.738 -0.039 0.000 0.904 89 Q HN 0.492 nan 8.270 nan 0.000 0.420 90 G N 1.034 109.826 108.800 -0.014 0.000 2.699 90 G HA2 -0.239 3.722 3.960 0.002 0.000 0.686 90 G HA3 -0.239 3.722 3.960 0.002 0.000 0.686 90 G C -0.920 173.976 174.900 -0.007 0.000 1.301 90 G CA -0.241 44.854 45.100 -0.009 0.000 0.816 90 G HN 0.502 nan 8.290 nan 0.000 0.595 91 N N -0.074 118.622 118.700 -0.006 0.000 2.407 91 N HA 0.076 4.817 4.740 0.002 0.000 0.250 91 N C 2.023 177.526 175.510 -0.012 0.000 1.236 91 N CA 0.919 53.965 53.050 -0.006 0.000 0.879 91 N CB 0.536 39.019 38.487 -0.007 0.000 1.088 91 N HN 0.642 nan 8.380 nan 0.000 0.450 92 T N 1.084 115.630 114.554 -0.014 0.000 2.759 92 T HA -0.165 4.186 4.350 0.002 0.000 0.269 92 T C 0.959 175.631 174.700 -0.047 0.000 1.042 92 T CA 0.824 62.906 62.100 -0.031 0.000 1.140 92 T CB -0.208 68.634 68.868 -0.044 0.000 0.864 92 T HN 0.499 nan 8.240 nan 0.000 0.455 93 N N 2.279 120.956 118.700 -0.039 0.000 2.430 93 N HA 0.091 4.832 4.740 0.002 0.000 0.265 93 N C -2.038 173.452 175.510 -0.034 0.000 1.100 93 N CA -2.071 50.954 53.050 -0.042 0.000 0.961 93 N CB 1.740 40.208 38.487 -0.032 0.000 1.075 93 N HN 0.043 nan 8.380 nan 0.000 0.478 94 P HA -0.016 nan 4.420 nan 0.000 0.242 94 P C 1.102 178.387 177.300 -0.024 0.000 1.197 94 P CA 0.633 63.715 63.100 -0.031 0.000 0.765 94 P CB 0.387 32.065 31.700 -0.037 0.000 0.936 95 L N -1.510 119.699 121.223 -0.022 0.000 2.554 95 L HA 0.150 4.491 4.340 0.002 0.000 0.226 95 L C 2.100 178.962 176.870 -0.013 0.000 1.137 95 L CA 0.655 55.485 54.840 -0.017 0.000 0.863 95 L CB -0.357 41.693 42.059 -0.015 0.000 0.985 95 L HN -0.019 nan 8.230 nan 0.000 0.451 96 A N -0.974 121.838 122.820 -0.014 0.000 2.074 96 A HA 0.115 4.436 4.320 0.002 0.000 0.200 96 A C 1.177 178.756 177.584 -0.009 0.000 1.335 96 A CA 0.180 52.211 52.037 -0.010 0.000 0.922 96 A CB 0.090 19.085 19.000 -0.009 0.000 0.972 96 A HN 0.291 nan 8.150 nan 0.000 0.475 97 S N 0.978 116.671 115.700 -0.011 0.000 2.537 97 S HA 0.527 4.998 4.470 0.002 0.000 0.286 97 S C 0.306 174.902 174.600 -0.008 0.000 1.299 97 S CA -0.049 58.145 58.200 -0.010 0.000 1.067 97 S CB 0.747 63.940 63.200 -0.012 0.000 0.864 97 S HN 1.098 nan 8.310 nan 0.000 0.494 98 A N 4.491 127.308 122.820 -0.006 0.000 2.354 98 A HA 0.616 4.937 4.320 0.002 0.000 0.269 98 A C -2.337 175.244 177.584 -0.005 0.000 1.109 98 A CA -1.964 50.070 52.037 -0.005 0.000 0.800 98 A CB -0.458 18.540 19.000 -0.003 0.000 1.045 98 A HN 0.680 nan 8.150 nan 0.000 0.489 99 P HA 0.238 nan 4.420 nan 0.000 0.264 99 P C 1.109 178.407 177.300 -0.004 0.000 1.183 99 P CA 1.909 65.007 63.100 -0.005 0.000 0.763 99 P CB 0.676 32.373 31.700 -0.004 0.000 0.807 100 G N 1.242 110.039 108.800 -0.004 0.000 2.279 100 G HA2 -0.209 3.752 3.960 0.002 0.000 0.223 100 G HA3 -0.209 3.752 3.960 0.002 0.000 0.223 100 G C 0.392 175.290 174.900 -0.003 0.000 1.015 100 G CA 0.250 45.349 45.100 -0.003 0.000 0.621 100 G HN 0.820 nan 8.290 nan 0.000 0.506 101 T N -0.626 113.925 114.554 -0.004 0.000 2.847 101 T HA 0.705 5.056 4.350 0.002 0.000 0.279 101 T C 1.749 176.446 174.700 -0.006 0.000 0.984 101 T CA -0.047 62.050 62.100 -0.005 0.000 0.988 101 T CB 1.553 70.417 68.868 -0.006 0.000 1.040 101 T HN 0.251 nan 8.240 nan 0.000 0.528 102 I N 0.419 120.986 120.570 -0.007 0.000 2.142 102 I HA -0.141 4.030 4.170 0.002 0.000 0.240 102 I C 3.110 179.225 176.117 -0.003 0.000 1.078 102 I CA 1.388 62.685 61.300 -0.005 0.000 1.343 102 I CB -0.327 37.670 38.000 -0.005 0.000 1.046 102 I HN 0.655 nan 8.210 nan 0.000 0.405 103 R N 0.487 120.985 120.500 -0.003 0.000 2.090 103 R HA -0.055 4.286 4.340 0.002 0.000 0.228 103 R C 2.425 178.720 176.300 -0.008 0.000 1.110 103 R CA 1.232 57.330 56.100 -0.004 0.000 0.973 103 R CB -0.641 29.656 30.300 -0.006 0.000 0.869 103 R HN 0.452 nan 8.270 nan 0.000 0.440 104 G N 0.932 109.728 108.800 -0.008 0.000 2.422 104 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 104 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 104 G C 0.831 175.726 174.900 -0.008 0.000 1.146 104 G CA 0.985 46.081 45.100 -0.008 0.000 0.769 104 G HN 0.214 nan 8.290 nan 0.000 0.547 105 D N -0.229 120.167 120.400 -0.006 0.000 2.240 105 D HA 0.095 4.736 4.640 0.002 0.000 0.206 105 D C 2.358 178.655 176.300 -0.005 0.000 0.963 105 D CA 0.528 54.524 54.000 -0.006 0.000 0.863 105 D CB 0.281 41.078 40.800 -0.005 0.000 0.973 105 D HN 0.364 nan 8.370 nan 0.000 0.501 106 L N -0.730 120.490 121.223 -0.005 0.000 2.803 106 L HA 0.389 4.730 4.340 0.002 0.000 0.246 106 L C 0.675 177.543 176.870 -0.004 0.000 1.100 106 L CA -0.143 54.695 54.840 -0.003 0.000 0.919 106 L CB 0.597 42.656 42.059 -0.000 0.000 1.285 106 L HN -0.189 nan 8.230 nan 0.000 0.522 107 A N 0.229 123.045 122.820 -0.007 0.000 2.312 107 A HA 0.574 4.895 4.320 0.002 0.000 0.328 107 A C -0.118 177.451 177.584 -0.024 0.000 1.158 107 A CA -0.171 51.857 52.037 -0.014 0.000 0.821 107 A CB 0.844 19.836 19.000 -0.014 0.000 1.170 107 A HN 0.131 nan 8.150 nan 0.000 0.490 108 N N 0.070 118.748 118.700 -0.035 0.000 2.387 108 N HA 0.221 4.962 4.740 0.002 0.000 0.259 108 N C -1.483 173.993 175.510 -0.056 0.000 1.369 108 N CA -0.008 53.019 53.050 -0.039 0.000 0.867 108 N CB 0.454 38.923 38.487 -0.031 0.000 1.341 108 N HN 0.772 nan 8.380 nan 0.000 0.495 109 D N -1.121 119.234 120.400 -0.074 0.000 2.736 109 D HA 0.229 4.870 4.640 0.002 0.000 0.223 109 D C 0.307 176.536 176.300 -0.119 0.000 1.231 109 D CA -0.582 53.355 54.000 -0.104 0.000 0.818 109 D CB 1.310 42.025 40.800 -0.142 0.000 1.587 109 D HN -0.033 nan 8.370 nan 0.000 0.463 110 I N 2.265 122.758 120.570 -0.128 0.000 2.676 110 I HA 0.029 4.200 4.170 0.002 0.000 0.259 110 I C 1.862 177.867 176.117 -0.187 0.000 1.194 110 I CA 0.880 62.096 61.300 -0.141 0.000 1.473 110 I CB 0.101 38.016 38.000 -0.142 0.000 1.096 110 I HN 0.388 nan 8.210 nan 0.000 0.443 111 R N 0.763 121.123 120.500 -0.233 0.000 2.087 111 R HA 0.088 4.429 4.340 0.002 0.000 0.213 111 R C 0.495 176.534 176.300 -0.435 0.000 1.137 111 R CA 0.198 56.115 56.100 -0.306 0.000 1.022 111 R CB 0.077 30.181 30.300 -0.326 0.000 0.920 111 R HN 0.238 nan 8.270 nan 0.000 0.451 112 E N 2.144 122.009 120.200 -0.559 0.000 1.802 112 E HA -0.001 4.350 4.350 0.002 0.000 0.265 112 E C -0.781 175.714 176.600 -0.175 0.000 1.168 112 E CA -0.111 55.933 56.400 -0.593 0.000 1.033 112 E CB 0.273 29.651 29.700 -0.537 0.000 1.095 112 E HN 0.440 nan 8.360 nan 0.000 0.436 113 N N 2.933 121.610 118.700 -0.039 0.000 2.299 113 N HA 0.107 4.848 4.740 0.002 0.000 0.246 113 N C 0.594 176.149 175.510 0.076 0.000 1.254 113 N CA -0.315 52.740 53.050 0.008 0.000 0.879 113 N CB 0.176 38.655 38.487 -0.013 0.000 1.214 113 N HN 0.404 nan 8.380 nan 0.000 0.510 114 L N -1.752 119.554 121.223 0.138 0.000 4.081 114 L HA -0.269 4.072 4.340 0.002 0.000 0.374 114 L C -0.036 176.908 176.870 0.123 0.000 0.713 114 L CA 1.706 56.623 54.840 0.129 0.000 2.809 114 L CB -1.028 41.072 42.059 0.068 0.000 0.820 114 L HN 0.478 nan 8.230 nan 0.000 0.697 115 I N -1.241 119.401 120.570 0.120 0.000 2.692 115 I HA 0.423 4.594 4.170 0.002 0.000 0.293 115 I C -0.588 175.620 176.117 0.152 0.000 1.200 115 I CA -0.677 60.690 61.300 0.113 0.000 1.036 115 I CB 1.866 39.904 38.000 0.063 0.000 1.258 115 I HN 0.147 nan 8.210 nan 0.000 0.421 116 H N 6.483 125.608 119.070 0.092 0.000 2.463 116 H HA 0.868 5.425 4.556 0.002 0.000 0.332 116 H C -1.196 174.194 175.328 0.103 0.000 1.127 116 H CA -0.103 56.024 56.048 0.132 0.000 1.238 116 H CB 1.796 31.650 29.762 0.154 0.000 1.478 116 H HN 0.731 nan 8.280 nan 0.000 0.499 117 A N 3.229 125.602 122.820 -0.745 0.000 2.455 117 A HA 0.471 4.792 4.320 0.002 0.000 0.300 117 A C -0.607 176.645 177.584 -0.554 0.000 1.040 117 A CA -0.781 50.989 52.037 -0.446 0.000 0.697 117 A CB 1.206 20.090 19.000 -0.194 0.000 1.265 117 A HN 0.776 nan 8.150 nan 0.000 0.407 118 S N 1.128 116.738 115.700 -0.149 0.000 2.558 118 S HA 0.142 4.613 4.470 0.002 0.000 0.287 118 S C 0.705 175.290 174.600 -0.024 0.000 1.321 118 S CA 0.691 58.907 58.200 0.026 0.000 1.048 118 S CB 0.514 63.777 63.200 0.104 0.000 0.844 118 S HN 0.827 nan 8.310 nan 0.000 0.512 119 D N -0.530 119.884 120.400 0.023 0.000 2.369 119 D HA 0.104 4.745 4.640 0.002 0.000 0.211 119 D C 0.425 176.739 176.300 0.022 0.000 1.077 119 D CA 0.006 54.016 54.000 0.018 0.000 0.842 119 D CB 0.023 40.849 40.800 0.045 0.000 0.947 119 D HN 0.434 nan 8.370 nan 0.000 0.509 120 S N -1.745 113.972 115.700 0.029 0.000 2.611 120 S HA 0.273 4.744 4.470 0.002 0.000 0.268 120 S C 0.455 175.074 174.600 0.030 0.000 1.156 120 S CA -0.820 57.395 58.200 0.026 0.000 0.817 120 S CB 1.339 64.554 63.200 0.025 0.000 1.122 120 S HN -0.134 nan 8.310 nan 0.000 0.466 121 E N 0.578 120.794 120.200 0.027 0.000 2.058 121 E HA -0.174 4.177 4.350 0.002 0.000 0.194 121 E C 0.743 177.363 176.600 0.034 0.000 0.997 121 E CA 1.799 58.217 56.400 0.030 0.000 0.801 121 E CB -0.186 29.530 29.700 0.026 0.000 0.746 121 E HN 0.619 nan 8.360 nan 0.000 0.450 122 D N 0.053 120.469 120.400 0.028 0.000 2.183 122 D HA -0.093 4.548 4.640 0.002 0.000 0.203 122 D C 2.205 178.524 176.300 0.031 0.000 0.969 122 D CA 1.317 55.333 54.000 0.026 0.000 0.842 122 D CB -0.146 40.664 40.800 0.018 0.000 0.957 122 D HN 0.137 nan 8.370 nan 0.000 0.484 123 S N 0.834 116.555 115.700 0.035 0.000 2.428 123 S HA 0.034 4.505 4.470 0.002 0.000 0.230 123 S C 2.179 176.820 174.600 0.069 0.000 1.014 123 S CA 0.805 59.029 58.200 0.040 0.000 0.957 123 S CB -0.080 63.146 63.200 0.044 0.000 0.784 123 S HN 0.212 nan 8.310 nan 0.000 0.499 124 A N 1.817 124.683 122.820 0.077 0.000 1.877 124 A HA 0.067 4.388 4.320 0.002 0.000 0.216 124 A C 2.397 180.045 177.584 0.106 0.000 1.186 124 A CA 1.652 53.751 52.037 0.103 0.000 0.620 124 A CB -1.158 17.889 19.000 0.080 0.000 0.822 124 A HN 0.430 nan 8.150 nan 0.000 0.443 125 V N 0.649 120.608 119.914 0.076 0.000 2.343 125 V HA -0.253 3.868 4.120 0.002 0.000 0.247 125 V C 2.215 178.353 176.094 0.075 0.000 1.051 125 V CA 2.324 64.667 62.300 0.072 0.000 1.036 125 V CB -0.877 30.976 31.823 0.049 0.000 0.654 125 V HN 0.484 nan 8.190 nan 0.000 0.451 126 D N 0.004 120.437 120.400 0.055 0.000 2.104 126 D HA -0.173 4.468 4.640 0.002 0.000 0.194 126 D C 2.268 178.601 176.300 0.055 0.000 0.994 126 D CA 1.531 55.551 54.000 0.033 0.000 0.830 126 D CB -0.166 40.637 40.800 0.005 0.000 0.959 126 D HN 0.571 nan 8.370 nan 0.000 0.452 127 E N -0.059 120.205 120.200 0.107 0.000 2.107 127 E HA -0.043 4.308 4.350 0.002 0.000 0.191 127 E C 2.360 179.171 176.600 0.353 0.000 0.982 127 E CA 0.239 56.773 56.400 0.224 0.000 0.809 127 E CB 0.034 29.907 29.700 0.289 0.000 0.756 127 E HN 0.290 nan 8.360 nan 0.000 0.459 128 I N 1.421 122.172 120.570 0.302 0.000 2.264 128 I HA -0.291 3.880 4.170 0.002 0.000 0.248 128 I C 2.645 178.944 176.117 0.305 0.000 1.111 128 I CA 1.341 62.861 61.300 0.366 0.000 1.382 128 I CB -0.393 37.751 38.000 0.241 0.000 1.060 128 I HN 0.147 nan 8.210 nan 0.000 0.418 129 S N 1.000 116.799 115.700 0.165 0.000 2.402 129 S HA -0.107 4.364 4.470 0.002 0.000 0.229 129 S C 1.948 176.559 174.600 0.017 0.000 1.021 129 S CA 0.804 59.061 58.200 0.095 0.000 0.974 129 S CB -0.666 62.562 63.200 0.047 0.000 0.800 129 S HN 0.423 nan 8.310 nan 0.000 0.484 130 I N -0.572 119.955 120.570 -0.072 0.000 2.202 130 I HA -0.064 4.107 4.170 0.002 0.000 0.242 130 I C 2.208 178.052 176.117 -0.454 0.000 1.091 130 I CA 1.383 62.473 61.300 -0.350 0.000 1.368 130 I CB -0.298 37.339 38.000 -0.605 0.000 1.058 130 I HN 0.354 nan 8.210 nan 0.000 0.410 131 W N -0.635 120.634 121.300 -0.052 0.000 2.812 131 W HA 0.107 4.768 4.660 0.002 0.000 0.263 131 W C 0.425 176.655 176.519 -0.482 0.000 1.284 131 W CA -0.144 57.049 57.345 -0.254 0.000 1.430 131 W CB 0.207 29.476 29.460 -0.320 0.000 1.088 131 W HN -0.119 nan 8.180 nan 0.000 0.623 132 F N 1.207 121.328 119.950 0.285 0.000 2.564 132 F HA 0.326 4.854 4.527 0.002 0.000 0.329 132 F C -1.901 173.966 175.800 0.112 0.000 1.458 132 F CA -2.367 55.751 58.000 0.196 0.000 1.117 132 F CB -0.553 38.551 39.000 0.173 0.000 1.383 132 F HN -0.362 nan 8.300 nan 0.000 0.571 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.161 63.100 0.102 0.000 0.800 133 P CB 0.000 31.726 31.700 0.044 0.000 0.726