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 3fbe_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIGENL IHASDSEDSA VDEISIWFP 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 0.000 176.911 176.870 0.068 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.088 42.059 0.048 0.000 0.961 2 Q N 3.735 123.591 119.800 0.092 0.000 2.553 2 Q HA 0.703 5.043 4.340 -0.000 0.000 0.293 2 Q C -1.303 174.749 176.000 0.087 0.000 1.038 2 Q CA -1.197 54.651 55.803 0.076 0.000 0.777 2 Q CB 2.778 31.554 28.738 0.064 0.000 1.487 2 Q HN 0.444 nan 8.270 nan 0.000 0.426 3 R N 0.243 120.781 120.500 0.063 0.000 2.732 3 R HA 0.717 5.057 4.340 -0.000 0.000 0.278 3 R C -0.663 175.668 176.300 0.052 0.000 0.976 3 R CA -0.631 55.506 56.100 0.061 0.000 0.963 3 R CB 2.105 32.428 30.300 0.038 0.000 1.150 3 R HN 0.606 nan 8.270 nan 0.000 0.478 4 T N 0.827 115.415 114.554 0.058 0.000 2.864 4 T HA 0.461 4.811 4.350 -0.000 0.000 0.299 4 T C -1.542 173.218 174.700 0.099 0.000 1.166 4 T CA -0.689 61.443 62.100 0.055 0.000 1.007 4 T CB 1.649 70.512 68.868 -0.009 0.000 1.219 4 T HN 0.398 nan 8.240 nan 0.000 0.506 5 L N 3.609 124.910 121.223 0.129 0.000 2.295 5 L HA 0.836 5.176 4.340 -0.000 0.000 0.285 5 L C -1.067 175.901 176.870 0.164 0.000 1.035 5 L CA -0.332 54.620 54.840 0.187 0.000 0.806 5 L CB 1.281 43.518 42.059 0.297 0.000 1.214 5 L HN 0.472 nan 8.230 nan 0.000 0.426 6 V N 5.968 125.980 119.914 0.163 0.000 2.680 6 V HA 0.468 4.588 4.120 -0.000 0.000 0.309 6 V C -0.304 175.827 176.094 0.062 0.000 1.052 6 V CA -0.627 61.759 62.300 0.142 0.000 0.908 6 V CB 1.973 33.943 31.823 0.245 0.000 1.001 6 V HN 0.575 nan 8.190 nan 0.000 0.431 7 L N 5.162 126.420 121.223 0.057 0.000 2.313 7 L HA 0.567 4.907 4.340 -0.000 0.000 0.283 7 L C -0.713 176.170 176.870 0.023 0.000 1.013 7 L CA -0.653 54.132 54.840 -0.092 0.000 0.816 7 L CB 1.771 43.681 42.059 -0.248 0.000 1.236 7 L HN 0.392 nan 8.230 nan 0.000 0.419 8 I N 3.459 124.053 120.570 0.039 0.000 2.325 8 I HA 0.264 4.434 4.170 -0.000 0.000 0.291 8 I C 0.401 176.613 176.117 0.158 0.000 1.019 8 I CA -0.367 60.989 61.300 0.095 0.000 1.302 8 I CB 1.004 39.057 38.000 0.088 0.000 1.401 8 I HN 0.596 nan 8.210 nan 0.000 0.485 9 K N 7.383 127.869 120.400 0.143 0.000 2.098 9 K HA 0.302 4.622 4.320 -0.000 0.000 0.244 9 K C -1.578 175.144 176.600 0.203 0.000 1.014 9 K CA -1.374 54.986 56.287 0.122 0.000 0.917 9 K CB 0.537 33.148 32.500 0.184 0.000 1.072 9 K HN 0.194 nan 8.250 nan 0.000 0.477 10 P HA -0.184 nan 4.420 nan 0.000 0.220 10 P C 0.443 177.859 177.300 0.193 0.000 1.148 10 P CA 1.221 64.333 63.100 0.019 0.000 0.803 10 P CB 0.075 31.557 31.700 -0.363 0.000 0.782 11 D N -0.276 120.283 120.400 0.265 0.000 2.219 11 D HA -0.100 4.539 4.640 -0.000 0.000 0.205 11 D C 1.703 178.112 176.300 0.182 0.000 0.970 11 D CA 1.145 55.315 54.000 0.283 0.000 0.851 11 D CB -0.861 40.143 40.800 0.340 0.000 0.943 11 D HN 0.099 nan 8.370 nan 0.000 0.488 12 A N 0.267 123.178 122.820 0.152 0.000 1.930 12 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 12 A C 1.995 179.541 177.584 -0.064 0.000 1.175 12 A CA 0.778 52.816 52.037 0.002 0.000 0.627 12 A CB -0.950 17.988 19.000 -0.102 0.000 0.815 12 A HN 0.176 nan 8.150 nan 0.000 0.443 13 F N 0.082 120.067 119.950 0.058 0.000 2.113 13 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 13 F C 2.500 178.333 175.800 0.054 0.000 1.103 13 F CA 1.395 59.433 58.000 0.064 0.000 1.248 13 F CB -0.350 38.696 39.000 0.075 0.000 0.999 13 F HN 0.156 nan 8.300 nan 0.000 0.475 14 E N 0.493 120.839 120.200 0.244 0.000 2.097 14 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 14 E C 1.902 178.563 176.600 0.102 0.000 1.000 14 E CA 1.329 57.819 56.400 0.150 0.000 0.804 14 E CB -0.222 29.562 29.700 0.139 0.000 0.740 14 E HN 0.419 nan 8.360 nan 0.000 0.454 15 R N -0.470 120.080 120.500 0.083 0.000 2.393 15 R HA 0.146 4.486 4.340 -0.000 0.000 0.244 15 R C 0.310 176.624 176.300 0.023 0.000 0.920 15 R CA 0.138 56.267 56.100 0.048 0.000 1.076 15 R CB 0.490 30.815 30.300 0.041 0.000 1.119 15 R HN -0.105 nan 8.270 nan 0.000 0.524 16 S N 0.720 116.431 115.700 0.018 0.000 3.682 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.354 16 S C 0.450 175.025 174.600 -0.042 0.000 1.034 16 S CA 0.436 58.630 58.200 -0.011 0.000 1.084 16 S CB -1.198 62.007 63.200 0.009 0.000 0.903 16 S HN 0.408 nan 8.310 nan 0.000 0.470 17 L N -0.496 120.686 121.223 -0.069 0.000 2.728 17 L HA 0.156 4.496 4.340 -0.000 0.000 0.238 17 L C 1.889 178.691 176.870 -0.114 0.000 1.143 17 L CA -0.067 54.732 54.840 -0.068 0.000 0.937 17 L CB 0.129 42.164 42.059 -0.040 0.000 1.225 17 L HN 0.309 nan 8.230 nan 0.000 0.507 18 V N 0.720 120.513 119.914 -0.202 0.000 2.255 18 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 18 V C 2.749 178.768 176.094 -0.124 0.000 1.051 18 V CA 2.251 64.391 62.300 -0.267 0.000 1.018 18 V CB -0.659 30.892 31.823 -0.453 0.000 0.641 18 V HN 0.563 nan 8.190 nan 0.000 0.445 19 A N -0.089 122.680 122.820 -0.084 0.000 1.930 19 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 19 A C 2.189 179.760 177.584 -0.022 0.000 1.175 19 A CA 1.947 53.962 52.037 -0.036 0.000 0.627 19 A CB -0.519 18.466 19.000 -0.025 0.000 0.815 19 A HN 0.620 nan 8.150 nan 0.000 0.443 20 E N 0.387 120.569 120.200 -0.030 0.000 2.085 20 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 20 E C 1.655 178.245 176.600 -0.017 0.000 0.994 20 E CA 1.717 58.105 56.400 -0.020 0.000 0.801 20 E CB -0.389 29.298 29.700 -0.021 0.000 0.743 20 E HN 0.645 nan 8.360 nan 0.000 0.453 21 I N -0.109 120.447 120.570 -0.025 0.000 2.163 21 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 21 I C 2.552 178.668 176.117 -0.001 0.000 1.081 21 I CA 1.337 62.627 61.300 -0.017 0.000 1.353 21 I CB -0.278 37.710 38.000 -0.021 0.000 1.054 21 I HN 0.208 nan 8.210 nan 0.000 0.407 22 M N 0.308 119.923 119.600 0.024 0.000 2.202 22 M HA -0.150 4.330 4.480 -0.000 0.000 0.262 22 M C 2.310 178.643 176.300 0.055 0.000 1.063 22 M CA 1.908 57.256 55.300 0.080 0.000 1.097 22 M CB -0.851 31.812 32.600 0.105 0.000 1.382 22 M HN 0.409 nan 8.290 nan 0.000 0.413 23 G N 0.224 109.040 108.800 0.026 0.000 2.418 23 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 23 G C 1.636 176.542 174.900 0.010 0.000 1.158 23 G CA 0.565 45.677 45.100 0.020 0.000 0.771 23 G HN 0.383 nan 8.290 nan 0.000 0.545 24 R N -0.210 120.287 120.500 -0.004 0.000 2.096 24 R HA 0.092 4.432 4.340 -0.000 0.000 0.235 24 R C 2.539 178.829 176.300 -0.017 0.000 1.127 24 R CA 0.948 57.041 56.100 -0.011 0.000 0.968 24 R CB -0.294 29.995 30.300 -0.019 0.000 0.861 24 R HN 0.398 nan 8.270 nan 0.000 0.440 25 I N 0.203 120.739 120.570 -0.057 0.000 2.286 25 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 25 I C 2.473 178.587 176.117 -0.005 0.000 1.104 25 I CA 1.150 62.374 61.300 -0.126 0.000 1.397 25 I CB -0.282 37.446 38.000 -0.454 0.000 1.072 25 I HN 0.245 nan 8.210 nan 0.000 0.417 26 E N 1.413 121.631 120.200 0.031 0.000 2.077 26 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 26 E C 2.082 178.704 176.600 0.037 0.000 0.989 26 E CA 1.104 57.549 56.400 0.074 0.000 0.800 26 E CB 0.192 29.940 29.700 0.080 0.000 0.746 26 E HN 0.226 nan 8.360 nan 0.000 0.452 27 K N 0.529 120.941 120.400 0.021 0.000 2.211 27 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 27 K C 1.781 178.374 176.600 -0.012 0.000 1.050 27 K CA 0.750 57.039 56.287 0.003 0.000 0.945 27 K CB -0.054 32.448 32.500 0.003 0.000 0.732 27 K HN 0.044 nan 8.250 nan 0.000 0.451 28 K N 0.881 121.288 120.400 0.011 0.000 2.476 28 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 28 K C -0.036 176.435 176.600 -0.215 0.000 1.025 28 K CA 0.106 56.381 56.287 -0.020 0.000 1.138 28 K CB -0.120 32.457 32.500 0.129 0.000 0.860 28 K HN 0.173 nan 8.250 nan 0.000 0.515 29 N N -0.551 118.050 118.700 -0.163 0.000 2.869 29 N HA -0.168 4.572 4.740 -0.000 0.000 0.249 29 N C -1.133 174.164 175.510 -0.354 0.000 1.104 29 N CA -0.104 52.804 53.050 -0.238 0.000 0.760 29 N CB -0.920 37.401 38.487 -0.276 0.000 1.108 29 N HN 0.021 nan 8.380 nan 0.000 0.555 30 F N 1.301 121.242 119.950 -0.014 0.000 2.379 30 F HA 0.449 4.976 4.527 -0.000 0.000 0.332 30 F C 0.949 176.835 175.800 0.144 0.000 1.096 30 F CA -0.046 57.974 58.000 0.032 0.000 1.105 30 F CB 0.868 39.828 39.000 -0.066 0.000 1.189 30 F HN -0.243 nan 8.300 nan 0.000 0.515 31 K N 3.174 123.790 120.400 0.361 0.000 2.203 31 K HA 0.504 4.824 4.320 -0.000 0.000 0.251 31 K C -0.665 176.076 176.600 0.234 0.000 0.944 31 K CA -0.628 55.807 56.287 0.248 0.000 0.829 31 K CB 2.399 34.971 32.500 0.120 0.000 1.125 31 K HN 0.538 nan 8.250 nan 0.000 0.430 32 I N 2.059 122.680 120.570 0.085 0.000 2.471 32 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 32 I C 1.333 177.390 176.117 -0.100 0.000 1.079 32 I CA -0.166 61.051 61.300 -0.138 0.000 1.398 32 I CB 0.792 38.696 38.000 -0.159 0.000 1.403 32 I HN 0.273 nan 8.210 nan 0.000 0.530 33 V N 4.162 123.981 119.914 -0.158 0.000 3.085 33 V HA 0.079 4.199 4.120 -0.000 0.000 0.245 33 V C 0.535 176.513 176.094 -0.193 0.000 1.114 33 V CA 0.895 63.114 62.300 -0.134 0.000 1.108 33 V CB 0.403 32.153 31.823 -0.123 0.000 0.798 33 V HN 0.918 nan 8.190 nan 0.000 0.471 34 S N -0.825 114.695 115.700 -0.300 0.000 2.587 34 S HA 0.735 5.205 4.470 -0.000 0.000 0.269 34 S C -1.048 173.410 174.600 -0.237 0.000 1.154 34 S CA -0.642 57.374 58.200 -0.308 0.000 0.824 34 S CB 2.528 65.420 63.200 -0.514 0.000 1.118 34 S HN 0.142 nan 8.310 nan 0.000 0.462 35 M N 0.988 120.634 119.600 0.077 0.000 2.414 35 M HA 0.526 5.006 4.480 -0.000 0.000 0.287 35 M C -2.504 173.984 176.300 0.314 0.000 1.181 35 M CA -0.287 55.157 55.300 0.241 0.000 0.933 35 M CB 2.021 34.659 32.600 0.064 0.000 1.732 35 M HN 0.886 nan 8.290 nan 0.000 0.486 36 K N 3.142 123.703 120.400 0.268 0.000 2.427 36 K HA 0.482 4.802 4.320 -0.000 0.000 0.252 36 K C -1.780 174.804 176.600 -0.026 0.000 0.931 36 K CA -0.596 55.670 56.287 -0.035 0.000 0.793 36 K CB 2.886 35.151 32.500 -0.391 0.000 1.211 36 K HN 0.561 nan 8.250 nan 0.000 0.426 37 F N 2.430 122.248 119.950 -0.220 0.000 2.410 37 F HA 0.425 4.952 4.527 -0.000 0.000 0.349 37 F C -1.316 174.327 175.800 -0.263 0.000 1.117 37 F CA -0.498 57.435 58.000 -0.112 0.000 1.104 37 F CB 0.613 39.588 39.000 -0.042 0.000 1.122 37 F HN 0.456 nan 8.300 nan 0.000 0.483 38 W N 5.504 126.350 121.300 -0.756 0.000 2.362 38 W HA 0.328 4.987 4.660 -0.000 0.000 0.316 38 W C 1.049 176.967 176.519 -1.002 0.000 1.024 38 W CA -0.671 56.301 57.345 -0.623 0.000 1.270 38 W CB 1.411 30.682 29.460 -0.315 0.000 1.273 38 W HN 0.632 nan 8.180 nan 0.000 0.424 39 S N 1.122 116.451 115.700 -0.618 0.000 2.419 39 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 39 S C 0.580 175.019 174.600 -0.269 0.000 1.016 39 S CA 0.860 58.795 58.200 -0.442 0.000 0.974 39 S CB 0.155 63.335 63.200 -0.033 0.000 0.786 39 S HN 0.470 nan 8.310 nan 0.000 0.492 40 K N 0.505 120.816 120.400 -0.147 0.000 2.619 40 K HA 0.554 4.873 4.320 -0.000 0.000 0.251 40 K C -1.488 175.090 176.600 -0.036 0.000 0.987 40 K CA -0.406 55.813 56.287 -0.113 0.000 0.844 40 K CB 1.806 34.260 32.500 -0.076 0.000 1.237 40 K HN 0.212 nan 8.250 nan 0.000 0.447 41 A N 4.991 127.744 122.820 -0.111 0.000 2.401 41 A HA 0.442 4.762 4.320 -0.000 0.000 0.259 41 A C -2.358 175.117 177.584 -0.183 0.000 1.103 41 A CA -1.177 50.741 52.037 -0.198 0.000 0.789 41 A CB -0.166 18.640 19.000 -0.324 0.000 1.035 41 A HN 0.437 nan 8.150 nan 0.000 0.491 42 P HA 0.075 nan 4.420 nan 0.000 0.266 42 P C 0.811 177.993 177.300 -0.198 0.000 1.195 42 P CA -0.154 62.853 63.100 -0.154 0.000 0.768 42 P CB 0.494 32.110 31.700 -0.140 0.000 0.838 43 R N 3.261 123.682 120.500 -0.133 0.000 2.096 43 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 43 R C 1.882 178.107 176.300 -0.125 0.000 1.127 43 R CA 1.695 57.724 56.100 -0.120 0.000 0.968 43 R CB -0.346 29.905 30.300 -0.083 0.000 0.861 43 R HN 0.609 nan 8.270 nan 0.000 0.440 44 N N 0.675 119.299 118.700 -0.126 0.000 2.166 44 N HA -0.197 4.543 4.740 -0.000 0.000 0.186 44 N C 1.737 177.130 175.510 -0.195 0.000 1.019 44 N CA 1.053 54.033 53.050 -0.117 0.000 0.856 44 N CB -0.455 37.972 38.487 -0.100 0.000 0.993 44 N HN 0.098 nan 8.380 nan 0.000 0.426 45 L N 1.372 122.391 121.223 -0.341 0.000 1.990 45 L HA -0.091 4.249 4.340 -0.000 0.000 0.213 45 L C 2.551 179.133 176.870 -0.481 0.000 1.072 45 L CA 1.105 55.578 54.840 -0.612 0.000 0.755 45 L CB -0.908 40.524 42.059 -1.046 0.000 0.889 45 L HN 0.143 nan 8.230 nan 0.000 0.432 46 I N -0.462 119.939 120.570 -0.283 0.000 2.163 46 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 46 I C 2.480 178.647 176.117 0.083 0.000 1.085 46 I CA 1.348 62.625 61.300 -0.039 0.000 1.347 46 I CB -1.089 36.898 38.000 -0.021 0.000 1.044 46 I HN 0.421 nan 8.210 nan 0.000 0.408 47 E N 0.208 120.433 120.200 0.041 0.000 2.077 47 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 47 E C 2.216 178.946 176.600 0.216 0.000 0.989 47 E CA 1.016 57.539 56.400 0.204 0.000 0.800 47 E CB -0.110 29.697 29.700 0.179 0.000 0.746 47 E HN 0.551 nan 8.360 nan 0.000 0.452 48 Q N -0.307 119.518 119.800 0.042 0.000 2.061 48 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 48 Q C 2.138 178.146 176.000 0.014 0.000 0.984 48 Q CA 1.696 57.496 55.803 -0.005 0.000 0.846 48 Q CB -0.259 28.409 28.738 -0.118 0.000 0.902 48 Q HN 0.415 nan 8.270 nan 0.000 0.421 49 H N -0.814 118.183 119.070 -0.122 0.000 2.387 49 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 49 H C 0.388 175.588 175.328 -0.213 0.000 1.099 49 H CA 1.505 57.442 56.048 -0.185 0.000 1.315 49 H CB 0.110 29.749 29.762 -0.205 0.000 1.380 49 H HN 0.242 nan 8.280 nan 0.000 0.513 50 Y N 0.982 121.435 120.300 0.255 0.000 2.708 50 Y HA 0.094 4.644 4.550 -0.000 0.000 0.287 50 Y C 1.805 177.949 175.900 0.408 0.000 1.145 50 Y CA -0.449 57.859 58.100 0.346 0.000 1.249 50 Y CB 0.264 38.924 38.460 0.334 0.000 1.152 50 Y HN 0.259 nan 8.280 nan 0.000 0.532 51 K N 0.152 120.728 120.400 0.293 0.000 2.218 51 K HA -0.276 4.044 4.320 -0.000 0.000 0.205 51 K C 1.172 177.806 176.600 0.057 0.000 1.046 51 K CA 2.027 58.391 56.287 0.129 0.000 0.933 51 K CB 0.035 32.559 32.500 0.040 0.000 0.728 51 K HN 0.224 nan 8.250 nan 0.000 0.454 52 E N 0.490 120.758 120.200 0.114 0.000 2.472 52 E HA -0.105 4.245 4.350 -0.000 0.000 0.200 52 E C 0.787 177.281 176.600 -0.177 0.000 1.046 52 E CA 0.855 57.231 56.400 -0.041 0.000 0.871 52 E CB 0.025 29.685 29.700 -0.066 0.000 0.806 52 E HN 0.505 nan 8.360 nan 0.000 0.533 53 H N -2.272 116.829 119.070 0.052 0.000 2.893 53 H HA 0.162 4.718 4.556 -0.000 0.000 0.270 53 H C 1.506 176.614 175.328 -0.368 0.000 1.095 53 H CA 0.735 56.793 56.048 0.016 0.000 1.186 53 H CB 0.618 30.583 29.762 0.338 0.000 1.562 53 H HN 0.147 nan 8.280 nan 0.000 0.536 54 S N 0.617 115.930 115.700 -0.645 0.000 2.537 54 S HA -0.120 4.350 4.470 -0.000 0.000 0.240 54 S C 1.358 175.468 174.600 -0.816 0.000 0.981 54 S CA 1.171 58.456 58.200 -1.525 0.000 0.948 54 S CB 0.075 62.719 63.200 -0.927 0.000 0.759 54 S HN 0.170 nan 8.310 nan 0.000 0.531 55 E N 0.227 120.166 120.200 -0.436 0.000 2.562 55 E HA 0.240 4.590 4.350 -0.000 0.000 0.214 55 E C 0.084 176.560 176.600 -0.207 0.000 0.979 55 E CA -0.137 56.108 56.400 -0.259 0.000 1.002 55 E CB 0.342 29.930 29.700 -0.187 0.000 1.048 55 E HN 0.498 nan 8.360 nan 0.000 0.488 56 Q N -0.503 119.135 119.800 -0.269 0.000 2.316 56 Q HA 0.197 4.537 4.340 -0.000 0.000 0.215 56 Q C 1.286 177.116 176.000 -0.283 0.000 1.020 56 Q CA 0.296 55.896 55.803 -0.339 0.000 0.970 56 Q CB 0.873 29.181 28.738 -0.717 0.000 1.187 56 Q HN 0.132 nan 8.270 nan 0.000 0.546 57 S N -0.540 115.023 115.700 -0.229 0.000 2.414 57 S HA -0.143 4.327 4.470 -0.000 0.000 0.227 57 S C 1.630 176.221 174.600 -0.014 0.000 1.022 57 S CA 1.067 59.226 58.200 -0.069 0.000 0.958 57 S CB -0.527 62.677 63.200 0.008 0.000 0.797 57 S HN 0.653 nan 8.310 nan 0.000 0.493 58 Y N -0.233 120.119 120.300 0.087 0.000 2.529 58 Y HA 0.382 4.932 4.550 -0.000 0.000 0.290 58 Y C 1.675 177.613 175.900 0.063 0.000 1.177 58 Y CA -1.121 57.008 58.100 0.048 0.000 1.305 58 Y CB -1.003 37.462 38.460 0.010 0.000 1.047 58 Y HN 0.217 nan 8.280 nan 0.000 0.522 59 F N 2.240 122.090 119.950 -0.167 0.000 2.065 59 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 59 F C 1.906 177.717 175.800 0.018 0.000 1.112 59 F CA 2.147 60.108 58.000 -0.065 0.000 1.212 59 F CB -0.259 38.679 39.000 -0.103 0.000 0.975 59 F HN 0.068 nan 8.300 nan 0.000 0.476 60 N N 0.659 119.334 118.700 -0.041 0.000 2.166 60 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 60 N C 1.381 176.831 175.510 -0.099 0.000 1.019 60 N CA 1.581 54.558 53.050 -0.121 0.000 0.856 60 N CB -0.660 37.829 38.487 0.004 0.000 0.993 60 N HN 0.384 nan 8.380 nan 0.000 0.426 61 D N 0.697 121.086 120.400 -0.018 0.000 2.097 61 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 61 D C 2.053 178.353 176.300 -0.000 0.000 0.984 61 D CA 0.311 54.316 54.000 0.007 0.000 0.826 61 D CB -0.449 40.375 40.800 0.040 0.000 0.973 61 D HN 0.092 nan 8.370 nan 0.000 0.460 62 L N 1.044 122.252 121.223 -0.025 0.000 1.971 62 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 62 L C 2.255 179.074 176.870 -0.085 0.000 1.072 62 L CA 1.738 56.529 54.840 -0.080 0.000 0.758 62 L CB -0.995 40.955 42.059 -0.183 0.000 0.889 62 L HN 0.092 nan 8.230 nan 0.000 0.433 63 C N -0.031 119.129 119.300 -0.233 0.000 2.413 63 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 63 C C 2.377 177.302 174.990 -0.109 0.000 1.248 63 C CA 0.817 59.710 59.018 -0.208 0.000 1.742 63 C CB -1.272 26.240 27.740 -0.380 0.000 2.017 63 C HN 0.612 nan 8.230 nan 0.000 0.481 64 D N -0.004 120.352 120.400 -0.073 0.000 2.117 64 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 64 D C 1.756 178.058 176.300 0.003 0.000 0.987 64 D CA 1.115 55.095 54.000 -0.034 0.000 0.829 64 D CB -0.585 40.210 40.800 -0.008 0.000 0.961 64 D HN 0.590 nan 8.370 nan 0.000 0.460 65 F N 1.115 121.015 119.950 -0.083 0.000 2.095 65 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 65 F C 2.123 177.889 175.800 -0.056 0.000 1.104 65 F CA 1.196 59.157 58.000 -0.065 0.000 1.232 65 F CB -0.086 38.870 39.000 -0.073 0.000 0.987 65 F HN -0.206 nan 8.300 nan 0.000 0.475 66 M N -0.079 119.332 119.600 -0.316 0.000 2.539 66 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 66 M C 1.533 177.640 176.300 -0.323 0.000 1.069 66 M CA 0.706 55.776 55.300 -0.384 0.000 1.081 66 M CB -0.851 31.708 32.600 -0.069 0.000 1.412 66 M HN 0.182 nan 8.290 nan 0.000 0.482 67 V N -0.374 119.388 119.914 -0.254 0.000 3.380 67 V HA 0.031 4.151 4.120 -0.000 0.000 0.307 67 V C 1.719 177.704 176.094 -0.182 0.000 1.434 67 V CA 0.788 62.973 62.300 -0.193 0.000 1.075 67 V CB 0.172 31.915 31.823 -0.134 0.000 0.954 67 V HN 0.508 nan 8.190 nan 0.000 0.444 68 S N -0.667 114.899 115.700 -0.223 0.000 2.593 68 S HA 0.417 4.887 4.470 -0.000 0.000 0.217 68 S C 0.771 175.281 174.600 -0.150 0.000 0.966 68 S CA 0.468 58.581 58.200 -0.146 0.000 0.914 68 S CB 0.518 63.665 63.200 -0.087 0.000 0.776 68 S HN 0.614 nan 8.310 nan 0.000 0.523 69 G N 0.551 109.219 108.800 -0.220 0.000 2.606 69 G HA2 0.579 4.539 3.960 -0.000 0.000 0.300 69 G HA3 0.579 4.539 3.960 -0.000 0.000 0.300 69 G C -3.589 171.107 174.900 -0.340 0.000 1.360 69 G CA -1.266 43.704 45.100 -0.218 0.000 0.783 69 G HN 0.084 nan 8.290 nan 0.000 0.484 70 P HA 0.507 nan 4.420 nan 0.000 0.272 70 P C -0.354 176.478 177.300 -0.780 0.000 1.230 70 P CA -0.243 62.357 63.100 -0.834 0.000 0.788 70 P CB 0.954 31.875 31.700 -1.298 0.000 0.949 71 I N -2.076 118.148 120.570 -0.577 0.000 2.969 71 I HA 0.624 4.794 4.170 -0.000 0.000 0.307 71 I C -1.325 174.786 176.117 -0.010 0.000 1.149 71 I CA -1.266 59.918 61.300 -0.194 0.000 1.008 71 I CB 2.178 40.045 38.000 -0.221 0.000 1.232 71 I HN 0.074 nan 8.210 nan 0.000 0.435 72 I N 3.555 124.264 120.570 0.232 0.000 2.406 72 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 72 I C -0.183 175.973 176.117 0.066 0.000 0.999 72 I CA -0.446 61.004 61.300 0.249 0.000 1.124 72 I CB 2.166 40.379 38.000 0.355 0.000 1.289 72 I HN 0.775 nan 8.210 nan 0.000 0.441 73 S N 7.223 122.973 115.700 0.083 0.000 2.462 73 S HA 0.795 5.265 4.470 -0.000 0.000 0.294 73 S C -0.653 174.089 174.600 0.236 0.000 1.144 73 S CA -0.645 57.531 58.200 -0.040 0.000 1.088 73 S CB 1.190 64.242 63.200 -0.248 0.000 1.009 73 S HN 0.451 nan 8.310 nan 0.000 0.484 74 I N 2.311 122.970 120.570 0.148 0.000 2.533 74 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 74 I C -1.038 175.030 176.117 -0.082 0.000 1.056 74 I CA -1.220 60.074 61.300 -0.011 0.000 1.057 74 I CB 2.362 40.206 38.000 -0.260 0.000 1.240 74 I HN 0.385 nan 8.210 nan 0.000 0.423 75 V N 6.212 125.964 119.914 -0.269 0.000 2.350 75 V HA 0.327 4.447 4.120 -0.000 0.000 0.276 75 V C -0.684 175.250 176.094 -0.266 0.000 1.028 75 V CA -0.398 61.767 62.300 -0.226 0.000 0.860 75 V CB 0.713 32.337 31.823 -0.332 0.000 0.990 75 V HN 0.433 nan 8.190 nan 0.000 0.453 76 Y N 2.832 123.114 120.300 -0.029 0.000 2.419 76 Y HA 0.570 5.120 4.550 -0.000 0.000 0.328 76 Y C 0.419 176.338 175.900 0.032 0.000 1.162 76 Y CA -0.421 57.680 58.100 0.002 0.000 1.174 76 Y CB 1.703 40.141 38.460 -0.037 0.000 1.228 76 Y HN 0.603 nan 8.280 nan 0.000 0.473 77 E N 1.108 121.490 120.200 0.304 0.000 2.272 77 E HA 0.708 5.058 4.350 -0.000 0.000 0.269 77 E C -0.897 175.929 176.600 0.376 0.000 0.877 77 E CA -0.652 55.894 56.400 0.242 0.000 0.755 77 E CB 1.933 31.711 29.700 0.131 0.000 1.192 77 E HN 0.865 nan 8.360 nan 0.000 0.422 78 G N 1.254 110.271 108.800 0.361 0.000 2.328 78 G HA2 0.137 4.097 3.960 -0.000 0.000 0.295 78 G HA3 0.137 4.097 3.960 -0.000 0.000 0.295 78 G C -1.083 173.975 174.900 0.263 0.000 1.413 78 G CA -0.784 44.499 45.100 0.305 0.000 0.817 78 G HN 0.378 nan 8.290 nan 0.000 0.546 79 T N 1.092 115.720 114.554 0.123 0.000 2.829 79 T HA 0.339 4.689 4.350 -0.000 0.000 0.293 79 T C 0.629 175.450 174.700 0.202 0.000 0.970 79 T CA 1.815 63.980 62.100 0.108 0.000 1.168 79 T CB 0.576 69.460 68.868 0.027 0.000 0.911 79 T HN 1.181 nan 8.240 nan 0.000 0.535 80 D N 1.810 122.299 120.400 0.149 0.000 2.772 80 D HA -0.243 4.397 4.640 -0.000 0.000 0.233 80 D C 1.122 177.511 176.300 0.149 0.000 1.143 80 D CA 0.819 54.895 54.000 0.126 0.000 0.700 80 D CB -1.080 39.782 40.800 0.104 0.000 1.076 80 D HN 0.669 nan 8.370 nan 0.000 0.430 81 A N -0.193 122.722 122.820 0.158 0.000 1.902 81 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 81 A C 2.443 179.903 177.584 -0.207 0.000 1.181 81 A CA 1.510 53.508 52.037 -0.066 0.000 0.623 81 A CB -0.419 18.569 19.000 -0.019 0.000 0.818 81 A HN 0.550 nan 8.150 nan 0.000 0.443 82 I N -0.696 119.829 120.570 -0.076 0.000 2.099 82 I HA -0.251 3.919 4.170 -0.000 0.000 0.239 82 I C 2.909 178.976 176.117 -0.083 0.000 1.066 82 I CA 1.750 63.005 61.300 -0.074 0.000 1.324 82 I CB -0.381 37.608 38.000 -0.020 0.000 1.037 82 I HN 0.452 nan 8.210 nan 0.000 0.401 83 S N 0.689 116.364 115.700 -0.042 0.000 2.355 83 S HA -0.166 4.304 4.470 -0.000 0.000 0.222 83 S C 2.124 176.698 174.600 -0.044 0.000 1.031 83 S CA 1.200 59.382 58.200 -0.029 0.000 0.993 83 S CB -0.092 63.109 63.200 0.002 0.000 0.859 83 S HN 0.229 nan 8.310 nan 0.000 0.453 84 K N 0.782 121.161 120.400 -0.036 0.000 2.097 84 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 84 K C 2.073 178.597 176.600 -0.126 0.000 1.049 84 K CA 1.204 57.486 56.287 -0.008 0.000 0.933 84 K CB -0.546 32.068 32.500 0.189 0.000 0.717 84 K HN 0.503 nan 8.250 nan 0.000 0.442 85 I N 0.510 120.897 120.570 -0.305 0.000 2.500 85 I HA -0.183 3.987 4.170 -0.000 0.000 0.252 85 I C 2.540 178.542 176.117 -0.192 0.000 1.142 85 I CA 0.532 61.627 61.300 -0.341 0.000 1.451 85 I CB -0.110 37.581 38.000 -0.516 0.000 1.093 85 I HN 0.023 nan 8.210 nan 0.000 0.430 86 R N 1.491 121.903 120.500 -0.147 0.000 2.091 86 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 86 R C 2.257 178.518 176.300 -0.065 0.000 1.136 86 R CA 1.691 57.733 56.100 -0.098 0.000 0.959 86 R CB -0.337 29.921 30.300 -0.070 0.000 0.856 86 R HN 0.197 nan 8.270 nan 0.000 0.437 87 R N -0.620 119.847 120.500 -0.055 0.000 2.075 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 87 R C 2.160 178.440 176.300 -0.033 0.000 1.126 87 R CA 1.399 57.480 56.100 -0.031 0.000 0.963 87 R CB -0.502 29.789 30.300 -0.013 0.000 0.858 87 R HN 0.158 nan 8.270 nan 0.000 0.435 88 L N 1.452 122.645 121.223 -0.049 0.000 2.042 88 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 88 L C 2.538 179.379 176.870 -0.047 0.000 1.076 88 L CA 1.753 56.565 54.840 -0.046 0.000 0.749 88 L CB -0.561 41.457 42.059 -0.069 0.000 0.893 88 L HN 0.222 nan 8.230 nan 0.000 0.432 89 Q N -0.764 118.999 119.800 -0.061 0.000 2.030 89 Q HA -0.058 4.282 4.340 -0.000 0.000 0.204 89 Q C 1.410 177.397 176.000 -0.022 0.000 0.986 89 Q CA 1.399 57.176 55.803 -0.044 0.000 0.843 89 Q CB -0.252 28.453 28.738 -0.056 0.000 0.904 89 Q HN 0.587 nan 8.270 nan 0.000 0.420 90 G N 0.992 109.779 108.800 -0.020 0.000 2.566 90 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.280 90 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.280 90 G C -0.377 174.523 174.900 -0.001 0.000 1.225 90 G CA 0.316 45.410 45.100 -0.009 0.000 0.966 90 G HN 0.826 nan 8.290 nan 0.000 0.560 91 N N -2.081 116.619 118.700 -0.001 0.000 2.934 91 N HA 0.565 5.305 4.740 -0.000 0.000 0.253 91 N C 0.787 176.295 175.510 -0.003 0.000 1.466 91 N CA -0.375 52.675 53.050 0.001 0.000 0.858 91 N CB 0.304 38.793 38.487 0.003 0.000 1.459 91 N HN 0.447 nan 8.380 nan 0.000 0.532 92 I N -0.046 120.520 120.570 -0.007 0.000 2.657 92 I HA -0.113 4.057 4.170 -0.000 0.000 0.261 92 I C 1.360 177.471 176.117 -0.009 0.000 1.212 92 I CA 1.039 62.333 61.300 -0.011 0.000 1.453 92 I CB -1.235 36.753 38.000 -0.019 0.000 1.092 92 I HN 0.556 nan 8.210 nan 0.000 0.452 93 L N -0.237 120.982 121.223 -0.007 0.000 2.416 93 L HA 0.037 4.377 4.340 -0.000 0.000 0.216 93 L C 0.552 177.419 176.870 -0.004 0.000 1.098 93 L CA 0.496 55.333 54.840 -0.006 0.000 0.840 93 L CB -0.185 41.872 42.059 -0.004 0.000 0.981 93 L HN 0.058 nan 8.230 nan 0.000 0.462 94 T N 1.703 116.255 114.554 -0.003 0.000 2.910 94 T HA 0.304 4.654 4.350 -0.000 0.000 0.323 94 T C -2.399 172.299 174.700 -0.004 0.000 1.091 94 T CA -1.356 60.742 62.100 -0.003 0.000 0.960 94 T CB 0.899 69.766 68.868 -0.002 0.000 1.024 94 T HN -0.160 nan 8.240 nan 0.000 0.509 95 P HA 0.248 nan 4.420 nan 0.000 0.268 95 P C 1.199 178.497 177.300 -0.003 0.000 1.208 95 P CA 0.774 63.872 63.100 -0.004 0.000 0.777 95 P CB 0.367 32.066 31.700 -0.003 0.000 0.875 96 G N 0.382 109.180 108.800 -0.004 0.000 2.217 96 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.246 96 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.246 96 G C 0.346 175.243 174.900 -0.005 0.000 0.990 96 G CA 0.421 45.519 45.100 -0.004 0.000 0.627 96 G HN 0.872 nan 8.290 nan 0.000 0.522 97 T N -1.539 113.012 114.554 -0.006 0.000 2.936 97 T HA 0.753 5.103 4.350 -0.000 0.000 0.282 97 T C 1.679 176.373 174.700 -0.010 0.000 1.003 97 T CA -0.211 61.884 62.100 -0.010 0.000 1.005 97 T CB 1.741 70.603 68.868 -0.010 0.000 1.097 97 T HN 0.181 nan 8.240 nan 0.000 0.532 98 I N 0.411 120.972 120.570 -0.014 0.000 2.127 98 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 98 I C 3.107 179.221 176.117 -0.005 0.000 1.075 98 I CA 1.354 62.647 61.300 -0.012 0.000 1.334 98 I CB -0.345 37.645 38.000 -0.017 0.000 1.040 98 I HN 0.661 nan 8.210 nan 0.000 0.405 99 R N 0.603 121.101 120.500 -0.003 0.000 2.096 99 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 99 R C 2.408 178.706 176.300 -0.004 0.000 1.127 99 R CA 1.331 57.431 56.100 0.000 0.000 0.968 99 R CB -0.674 29.628 30.300 0.003 0.000 0.861 99 R HN 0.478 nan 8.270 nan 0.000 0.440 100 G N 0.889 109.686 108.800 -0.005 0.000 2.432 100 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 100 G C 0.822 175.719 174.900 -0.005 0.000 1.135 100 G CA 0.942 46.039 45.100 -0.005 0.000 0.767 100 G HN 0.228 nan 8.290 nan 0.000 0.550 101 D N -0.444 119.953 120.400 -0.005 0.000 2.338 101 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 101 D C 2.349 178.647 176.300 -0.004 0.000 0.997 101 D CA 0.344 54.341 54.000 -0.005 0.000 0.880 101 D CB 0.361 41.158 40.800 -0.005 0.000 0.980 101 D HN 0.346 nan 8.370 nan 0.000 0.509 102 L N -0.591 120.630 121.223 -0.003 0.000 2.749 102 L HA 0.422 4.762 4.340 -0.000 0.000 0.242 102 L C 0.724 177.595 176.870 0.000 0.000 1.103 102 L CA -0.126 54.713 54.840 -0.001 0.000 0.906 102 L CB 0.593 42.651 42.059 -0.001 0.000 1.228 102 L HN -0.168 nan 8.230 nan 0.000 0.517 103 A N 0.068 122.887 122.820 -0.002 0.000 2.330 103 A HA 0.623 4.943 4.320 -0.000 0.000 0.329 103 A C -0.166 177.410 177.584 -0.014 0.000 1.135 103 A CA -0.226 51.807 52.037 -0.006 0.000 0.817 103 A CB 1.183 20.181 19.000 -0.003 0.000 1.269 103 A HN 0.102 nan 8.150 nan 0.000 0.469 104 N N -0.148 118.538 118.700 -0.023 0.000 2.286 104 N HA 0.121 4.861 4.740 -0.000 0.000 0.245 104 N C -1.506 173.979 175.510 -0.043 0.000 1.363 104 N CA -0.035 52.999 53.050 -0.028 0.000 0.822 104 N CB 0.722 39.197 38.487 -0.021 0.000 1.345 104 N HN 0.722 nan 8.380 nan 0.000 0.494 105 D N 0.189 120.554 120.400 -0.059 0.000 2.859 105 D HA 0.123 4.763 4.640 -0.000 0.000 0.223 105 D C 0.855 177.093 176.300 -0.104 0.000 1.218 105 D CA -0.410 53.537 54.000 -0.088 0.000 0.850 105 D CB 1.428 42.159 40.800 -0.115 0.000 1.656 105 D HN -0.009 nan 8.370 nan 0.000 0.484 106 I N 1.351 121.851 120.570 -0.117 0.000 2.928 106 I HA 0.235 4.405 4.170 -0.000 0.000 0.266 106 I C 1.780 177.785 176.117 -0.187 0.000 1.234 106 I CA 0.758 61.982 61.300 -0.127 0.000 1.483 106 I CB -0.575 37.352 38.000 -0.122 0.000 1.097 106 I HN 0.395 nan 8.210 nan 0.000 0.455 107 G N 0.713 109.364 108.800 -0.248 0.000 2.524 107 G HA2 0.062 4.022 3.960 -0.000 0.000 0.210 107 G HA3 0.062 4.022 3.960 -0.000 0.000 0.210 107 G C 0.623 175.245 174.900 -0.463 0.000 1.187 107 G CA -0.218 44.662 45.100 -0.367 0.000 0.825 107 G HN 0.491 nan 8.290 nan 0.000 0.558 108 E N 1.934 121.859 120.200 -0.457 0.000 1.932 108 E HA 0.140 4.490 4.350 -0.000 0.000 0.259 108 E C -0.452 176.083 176.600 -0.108 0.000 1.099 108 E CA -0.297 55.865 56.400 -0.397 0.000 0.970 108 E CB 0.200 29.689 29.700 -0.353 0.000 1.143 108 E HN 0.533 nan 8.360 nan 0.000 0.441 109 N N 3.486 122.173 118.700 -0.021 0.000 2.351 109 N HA 0.122 4.862 4.740 -0.000 0.000 0.254 109 N C 0.661 176.217 175.510 0.077 0.000 1.241 109 N CA -0.391 52.672 53.050 0.021 0.000 0.883 109 N CB 0.140 38.630 38.487 0.005 0.000 1.202 109 N HN 0.446 nan 8.380 nan 0.000 0.512 110 L N -1.873 119.425 121.223 0.126 0.000 3.417 110 L HA -0.277 4.063 4.340 -0.000 0.000 0.368 110 L C 0.053 176.991 176.870 0.112 0.000 0.810 110 L CA 1.702 56.609 54.840 0.111 0.000 3.108 110 L CB -1.013 41.080 42.059 0.056 0.000 0.687 110 L HN 0.461 nan 8.230 nan 0.000 0.756 111 I N -1.272 119.366 120.570 0.113 0.000 2.802 111 I HA 0.478 4.648 4.170 -0.000 0.000 0.298 111 I C -0.847 175.371 176.117 0.170 0.000 1.176 111 I CA -0.655 60.711 61.300 0.110 0.000 1.025 111 I CB 2.152 40.183 38.000 0.053 0.000 1.243 111 I HN 0.191 nan 8.210 nan 0.000 0.424 112 H N 6.007 125.125 119.070 0.081 0.000 2.495 112 H HA 0.854 5.410 4.556 -0.000 0.000 0.348 112 H C -1.444 173.936 175.328 0.086 0.000 1.113 112 H CA -0.262 55.856 56.048 0.116 0.000 1.195 112 H CB 1.905 31.771 29.762 0.173 0.000 1.521 112 H HN 0.719 nan 8.280 nan 0.000 0.509 113 A N 3.346 125.754 122.820 -0.686 0.000 2.393 113 A HA 0.505 4.824 4.320 -0.000 0.000 0.306 113 A C -0.555 176.639 177.584 -0.649 0.000 1.050 113 A CA -0.790 50.944 52.037 -0.504 0.000 0.724 113 A CB 1.202 20.058 19.000 -0.240 0.000 1.248 113 A HN 0.770 nan 8.150 nan 0.000 0.424 114 S N 1.033 116.561 115.700 -0.287 0.000 2.558 114 S HA 0.114 4.584 4.470 -0.000 0.000 0.291 114 S C 0.705 175.268 174.600 -0.062 0.000 1.306 114 S CA 0.739 58.900 58.200 -0.065 0.000 1.056 114 S CB 0.514 63.744 63.200 0.049 0.000 0.836 114 S HN 0.819 nan 8.310 nan 0.000 0.504 115 D N -0.139 120.267 120.400 0.010 0.000 2.360 115 D HA 0.099 4.739 4.640 -0.000 0.000 0.210 115 D C 0.464 176.775 176.300 0.019 0.000 1.047 115 D CA 0.040 54.049 54.000 0.015 0.000 0.854 115 D CB 0.076 40.910 40.800 0.056 0.000 0.936 115 D HN 0.412 nan 8.370 nan 0.000 0.514 116 S N -1.524 114.191 115.700 0.024 0.000 2.565 116 S HA 0.247 4.716 4.470 -0.000 0.000 0.269 116 S C 0.471 175.087 174.600 0.028 0.000 1.153 116 S CA -0.840 57.374 58.200 0.024 0.000 0.835 116 S CB 1.359 64.575 63.200 0.027 0.000 1.122 116 S HN -0.088 nan 8.310 nan 0.000 0.462 117 E N 1.104 121.319 120.200 0.025 0.000 2.097 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 117 E C 0.855 177.475 176.600 0.034 0.000 1.000 117 E CA 1.829 58.246 56.400 0.029 0.000 0.804 117 E CB -0.267 29.449 29.700 0.026 0.000 0.740 117 E HN 0.655 nan 8.360 nan 0.000 0.454 118 D N 0.564 120.982 120.400 0.030 0.000 2.087 118 D HA -0.113 4.527 4.640 -0.000 0.000 0.192 118 D C 2.224 178.546 176.300 0.037 0.000 0.993 118 D CA 1.192 55.210 54.000 0.029 0.000 0.828 118 D CB -0.132 40.681 40.800 0.022 0.000 0.968 118 D HN -0.000 nan 8.370 nan 0.000 0.448 119 S N 0.989 116.712 115.700 0.039 0.000 2.368 119 S HA -0.262 4.208 4.470 -0.000 0.000 0.226 119 S C 2.161 176.807 174.600 0.076 0.000 1.044 119 S CA 1.596 59.826 58.200 0.050 0.000 1.062 119 S CB -0.430 62.809 63.200 0.065 0.000 0.931 119 S HN 0.398 nan 8.310 nan 0.000 0.440 120 A N 1.094 123.960 122.820 0.076 0.000 1.873 120 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 120 A C 2.398 180.044 177.584 0.104 0.000 1.193 120 A CA 2.019 54.112 52.037 0.094 0.000 0.629 120 A CB -1.163 17.877 19.000 0.066 0.000 0.826 120 A HN 0.354 nan 8.150 nan 0.000 0.447 121 V N 0.545 120.505 119.914 0.077 0.000 2.332 121 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 121 V C 2.413 178.558 176.094 0.085 0.000 1.055 121 V CA 2.564 64.909 62.300 0.075 0.000 1.038 121 V CB -0.834 31.021 31.823 0.052 0.000 0.651 121 V HN 0.722 nan 8.190 nan 0.000 0.450 122 D N -0.031 120.411 120.400 0.070 0.000 2.084 122 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 122 D C 2.179 178.532 176.300 0.089 0.000 0.985 122 D CA 1.626 55.660 54.000 0.055 0.000 0.826 122 D CB -0.084 40.730 40.800 0.024 0.000 0.978 122 D HN 0.544 nan 8.370 nan 0.000 0.456 123 E N -0.190 120.091 120.200 0.134 0.000 2.077 123 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 123 E C 2.415 179.261 176.600 0.411 0.000 0.989 123 E CA 0.667 57.231 56.400 0.273 0.000 0.800 123 E CB -0.053 29.843 29.700 0.326 0.000 0.746 123 E HN 0.394 nan 8.360 nan 0.000 0.452 124 I N 1.335 122.104 120.570 0.331 0.000 2.208 124 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 124 I C 2.457 178.782 176.117 0.347 0.000 1.097 124 I CA 1.392 62.919 61.300 0.379 0.000 1.363 124 I CB -0.424 37.716 38.000 0.233 0.000 1.051 124 I HN 0.142 nan 8.210 nan 0.000 0.413 125 S N 0.810 116.633 115.700 0.206 0.000 2.423 125 S HA -0.076 4.394 4.470 -0.000 0.000 0.231 125 S C 1.920 176.567 174.600 0.078 0.000 1.014 125 S CA 0.728 59.012 58.200 0.140 0.000 0.965 125 S CB -0.658 62.590 63.200 0.080 0.000 0.785 125 S HN 0.372 nan 8.310 nan 0.000 0.495 126 I N 0.013 120.599 120.570 0.026 0.000 2.142 126 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 126 I C 2.298 178.223 176.117 -0.319 0.000 1.078 126 I CA 1.546 62.716 61.300 -0.216 0.000 1.343 126 I CB -0.297 37.479 38.000 -0.373 0.000 1.046 126 I HN 0.332 nan 8.210 nan 0.000 0.405 127 W N -0.557 120.760 121.300 0.028 0.000 2.576 127 W HA 0.069 4.729 4.660 -0.000 0.000 0.270 127 W C 0.556 176.856 176.519 -0.364 0.000 1.255 127 W CA -0.008 57.252 57.345 -0.142 0.000 1.314 127 W CB 0.039 29.414 29.460 -0.142 0.000 1.101 127 W HN -0.112 nan 8.180 nan 0.000 0.595 128 F N 0.361 120.496 119.950 0.310 0.000 2.584 128 F HA 0.369 4.895 4.527 -0.000 0.000 0.328 128 F C -1.969 173.907 175.800 0.126 0.000 1.407 128 F CA -2.374 55.752 58.000 0.209 0.000 1.145 128 F CB -0.596 38.513 39.000 0.181 0.000 1.440 128 F HN -0.436 nan 8.300 nan 0.000 0.580 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.171 63.100 0.118 0.000 0.800 129 P CB 0.000 31.742 31.700 0.070 0.000 0.726