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 1rpx_1_B DATA FIRST_RESID 1 DATA SEQUENCE SRVDKFSKSD IIVSPSILSA NFSKLGEQVK AIEQAGCDWI HVDVMDGRFV DATA SEQUENCE PNITIGPLVV DSLRPITDLP LDVHLMIVEP DQRVPDFIKA GADIVSVHCE DATA SEQUENCE QSSTIHLHRT INQIKSLGAK AGVVLNPGTP LTAIEYVLDA VDLVLIMSVN DATA SEQUENCE PGFGGQSFIE SQVKKISDLR KICAERGLNP WIEVDGGVGP KNAYKVIEAG DATA SEQUENCE ANALVAGSAV FGAPDYAEAI KGIKTSKRPE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.216 58.200 0.026 0.000 1.107 1 S CB 0.000 63.216 63.200 0.027 0.000 0.593 2 R N 1.688 122.205 120.500 0.028 0.000 2.241 2 R HA -0.053 4.287 4.340 -0.000 0.000 0.224 2 R C 1.864 178.268 176.300 0.173 0.000 1.101 2 R CA 1.703 57.846 56.100 0.071 0.000 0.995 2 R CB -0.490 29.831 30.300 0.035 0.000 0.870 2 R HN 0.642 nan 8.270 nan 0.000 0.463 3 V N -2.031 117.949 119.914 0.111 0.000 3.461 3 V HA -0.010 4.110 4.120 -0.000 0.000 0.267 3 V C 0.874 177.249 176.094 0.468 0.000 1.186 3 V CA 1.115 63.567 62.300 0.253 0.000 1.154 3 V CB 0.010 31.747 31.823 -0.143 0.000 0.802 3 V HN -0.024 nan 8.190 nan 0.000 0.474 4 D N 2.465 123.033 120.400 0.281 0.000 2.264 4 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 4 D C 1.997 178.409 176.300 0.186 0.000 0.966 4 D CA 1.823 55.960 54.000 0.227 0.000 0.864 4 D CB -0.138 40.738 40.800 0.127 0.000 0.933 4 D HN 0.804 nan 8.370 nan 0.000 0.499 5 K N -0.168 120.299 120.400 0.111 0.000 2.505 5 K HA 0.038 4.358 4.320 -0.000 0.000 0.192 5 K C -0.308 176.115 176.600 -0.295 0.000 1.025 5 K CA -0.021 56.198 56.287 -0.113 0.000 1.086 5 K CB -0.099 32.262 32.500 -0.231 0.000 0.840 5 K HN -0.084 nan 8.250 nan 0.000 0.514 6 F N 1.038 121.155 119.950 0.278 0.000 2.458 6 F HA 0.278 4.805 4.527 0.000 0.000 0.336 6 F C 0.245 176.299 175.800 0.424 0.000 1.114 6 F CA -1.031 57.194 58.000 0.375 0.000 0.987 6 F CB 2.021 41.330 39.000 0.515 0.000 1.130 6 F HN -0.131 nan 8.300 nan 0.000 0.458 7 S N 2.113 118.064 115.700 0.418 0.000 2.525 7 S HA 0.251 4.721 4.470 -0.000 0.000 0.278 7 S C 0.959 175.660 174.600 0.169 0.000 1.234 7 S CA -0.655 57.680 58.200 0.225 0.000 1.058 7 S CB 0.786 64.051 63.200 0.108 0.000 0.983 7 S HN 0.697 nan 8.310 nan 0.000 0.495 8 K N 1.823 122.126 120.400 -0.161 0.000 2.555 8 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 8 K C 1.716 178.243 176.600 -0.122 0.000 1.032 8 K CA 0.807 56.860 56.287 -0.389 0.000 1.004 8 K CB 0.008 32.109 32.500 -0.665 0.000 0.804 8 K HN 0.663 nan 8.250 nan 0.000 0.496 9 S N 0.374 116.051 115.700 -0.038 0.000 2.501 9 S HA -0.050 4.420 4.470 -0.000 0.000 0.220 9 S C 0.369 174.984 174.600 0.025 0.000 0.997 9 S CA 0.029 58.222 58.200 -0.012 0.000 0.919 9 S CB -0.201 62.993 63.200 -0.010 0.000 0.778 9 S HN 0.228 nan 8.310 nan 0.000 0.523 10 D N 0.793 121.235 120.400 0.070 0.000 2.487 10 D HA 0.506 5.146 4.640 -0.000 0.000 0.262 10 D C -0.532 175.819 176.300 0.085 0.000 1.130 10 D CA -1.023 53.022 54.000 0.074 0.000 1.038 10 D CB 0.339 41.187 40.800 0.080 0.000 1.142 10 D HN 0.190 nan 8.370 nan 0.000 0.575 11 I N 0.481 121.076 120.570 0.042 0.000 2.306 11 I HA 0.186 4.356 4.170 -0.000 0.000 0.288 11 I C -0.542 175.533 176.117 -0.070 0.000 1.036 11 I CA -0.878 60.422 61.300 -0.001 0.000 1.221 11 I CB 0.693 38.683 38.000 -0.017 0.000 1.385 11 I HN 0.136 nan 8.210 nan 0.000 0.472 12 I N 7.505 127.977 120.570 -0.164 0.000 2.496 12 I HA 0.100 4.270 4.170 -0.000 0.000 0.285 12 I C 0.115 175.956 176.117 -0.460 0.000 1.080 12 I CA 0.063 61.092 61.300 -0.451 0.000 1.404 12 I CB 1.198 38.595 38.000 -1.005 0.000 1.403 12 I HN 0.149 nan 8.210 nan 0.000 0.539 13 V N 5.799 125.468 119.914 -0.408 0.000 2.357 13 V HA 0.372 4.492 4.120 -0.000 0.000 0.284 13 V C 0.078 175.980 176.094 -0.319 0.000 1.018 13 V CA -0.497 61.621 62.300 -0.303 0.000 0.841 13 V CB 1.493 33.203 31.823 -0.189 0.000 0.991 13 V HN 0.738 nan 8.190 nan 0.000 0.437 14 S N 7.619 123.158 115.700 -0.267 0.000 2.426 14 S HA 0.447 4.917 4.470 -0.000 0.000 0.236 14 S C -2.357 172.225 174.600 -0.031 0.000 1.368 14 S CA -1.453 56.687 58.200 -0.100 0.000 1.154 14 S CB 0.668 63.853 63.200 -0.025 0.000 1.037 14 S HN 0.597 nan 8.310 nan 0.000 0.481 15 P HA 0.089 nan 4.420 nan 0.000 0.271 15 P C -0.391 177.019 177.300 0.184 0.000 1.216 15 P CA -0.104 62.997 63.100 0.001 0.000 0.776 15 P CB 0.896 32.492 31.700 -0.173 0.000 0.881 16 S N 2.806 118.644 115.700 0.230 0.000 2.448 16 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 16 S C 1.567 176.343 174.600 0.293 0.000 1.195 16 S CA -0.857 57.520 58.200 0.295 0.000 1.051 16 S CB -0.728 62.628 63.200 0.260 0.000 0.948 16 S HN 0.409 nan 8.310 nan 0.000 0.493 17 I N 3.776 124.457 120.570 0.185 0.000 2.916 17 I HA -0.038 4.131 4.170 -0.000 0.000 0.267 17 I C 1.404 177.474 176.117 -0.078 0.000 1.263 17 I CA 0.879 62.158 61.300 -0.037 0.000 1.471 17 I CB -0.367 37.580 38.000 -0.087 0.000 1.089 17 I HN 0.570 nan 8.210 nan 0.000 0.468 18 L N 0.838 122.133 121.223 0.119 0.000 2.187 18 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 18 L C 2.269 179.204 176.870 0.108 0.000 1.100 18 L CA 1.181 56.143 54.840 0.205 0.000 0.765 18 L CB -0.548 41.601 42.059 0.149 0.000 0.904 18 L HN 0.321 nan 8.230 nan 0.000 0.437 19 S N -0.615 115.068 115.700 -0.029 0.000 2.593 19 S HA 0.229 4.699 4.470 -0.000 0.000 0.217 19 S C 0.947 175.280 174.600 -0.444 0.000 0.966 19 S CA 0.102 58.252 58.200 -0.083 0.000 0.914 19 S CB 0.032 63.309 63.200 0.128 0.000 0.776 19 S HN 0.376 nan 8.310 nan 0.000 0.523 20 A N 2.293 124.615 122.820 -0.829 0.000 2.259 20 A HA 0.457 4.777 4.320 -0.000 0.000 0.278 20 A C 0.315 177.626 177.584 -0.455 0.000 1.107 20 A CA -0.503 50.897 52.037 -1.061 0.000 0.828 20 A CB 0.086 18.369 19.000 -1.194 0.000 1.111 20 A HN 0.260 nan 8.150 nan 0.000 0.498 21 N N 0.196 118.695 118.700 -0.336 0.000 2.437 21 N HA 0.199 4.939 4.740 -0.000 0.000 0.243 21 N C -0.280 175.135 175.510 -0.158 0.000 1.041 21 N CA -0.284 52.694 53.050 -0.120 0.000 0.940 21 N CB -0.113 38.347 38.487 -0.044 0.000 1.133 21 N HN 0.463 nan 8.380 nan 0.000 0.506 22 F N 1.216 121.123 119.950 -0.073 0.000 2.641 22 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 22 F C 2.354 178.137 175.800 -0.029 0.000 1.146 22 F CA 0.733 58.702 58.000 -0.052 0.000 1.464 22 F CB 0.039 39.010 39.000 -0.048 0.000 1.101 22 F HN 0.552 nan 8.300 nan 0.000 0.585 23 S N 0.190 115.951 115.700 0.102 0.000 2.470 23 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 23 S C 0.896 175.513 174.600 0.028 0.000 1.006 23 S CA 0.199 58.439 58.200 0.066 0.000 0.934 23 S CB -0.432 62.799 63.200 0.051 0.000 0.778 23 S HN 0.534 nan 8.310 nan 0.000 0.517 24 K N 0.310 120.707 120.400 -0.006 0.000 3.253 24 K HA 0.438 4.758 4.320 -0.000 0.000 0.174 24 K C 0.212 176.777 176.600 -0.059 0.000 1.071 24 K CA -0.505 55.773 56.287 -0.016 0.000 0.836 24 K CB 0.482 32.984 32.500 0.003 0.000 0.922 24 K HN 0.019 nan 8.250 nan 0.000 0.565 25 L N 1.500 122.661 121.223 -0.104 0.000 2.046 25 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 25 L C 2.071 178.889 176.870 -0.087 0.000 1.077 25 L CA 2.334 57.063 54.840 -0.184 0.000 0.747 25 L CB -0.599 41.318 42.059 -0.235 0.000 0.896 25 L HN 0.673 nan 8.230 nan 0.000 0.432 26 G N -1.408 107.370 108.800 -0.036 0.000 2.421 26 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 26 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 26 G C 1.498 176.407 174.900 0.016 0.000 1.171 26 G CA 0.743 45.840 45.100 -0.004 0.000 0.775 26 G HN 0.511 nan 8.290 nan 0.000 0.543 27 E N -0.264 119.947 120.200 0.019 0.000 2.085 27 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 27 E C 2.471 179.116 176.600 0.075 0.000 0.994 27 E CA 1.387 57.811 56.400 0.041 0.000 0.801 27 E CB -0.119 29.601 29.700 0.033 0.000 0.743 27 E HN 0.425 nan 8.360 nan 0.000 0.453 28 Q N 0.079 119.919 119.800 0.067 0.000 2.084 28 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 28 Q C 2.043 178.154 176.000 0.185 0.000 0.978 28 Q CA 1.500 57.387 55.803 0.140 0.000 0.844 28 Q CB -0.063 28.676 28.738 0.003 0.000 0.898 28 Q HN 0.197 nan 8.270 nan 0.000 0.426 29 V N 0.238 120.210 119.914 0.096 0.000 2.379 29 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 29 V C 1.932 178.083 176.094 0.095 0.000 1.044 29 V CA 1.942 64.300 62.300 0.097 0.000 1.036 29 V CB -0.330 31.522 31.823 0.049 0.000 0.664 29 V HN 0.346 nan 8.190 nan 0.000 0.453 30 K N 0.249 120.697 120.400 0.081 0.000 2.147 30 K HA -0.132 4.187 4.320 -0.000 0.000 0.205 30 K C 2.238 178.895 176.600 0.096 0.000 1.049 30 K CA 1.408 57.739 56.287 0.075 0.000 0.936 30 K CB -0.393 32.142 32.500 0.058 0.000 0.722 30 K HN 0.490 nan 8.250 nan 0.000 0.446 31 A N 2.010 124.912 122.820 0.137 0.000 1.858 31 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 31 A C 2.194 179.902 177.584 0.206 0.000 1.190 31 A CA 1.669 53.822 52.037 0.192 0.000 0.617 31 A CB -0.777 18.406 19.000 0.305 0.000 0.827 31 A HN 0.444 nan 8.150 nan 0.000 0.443 32 I N -2.383 118.275 120.570 0.147 0.000 2.756 32 I HA -0.086 4.084 4.170 -0.000 0.000 0.262 32 I C 2.012 178.143 176.117 0.024 0.000 1.225 32 I CA 1.970 63.270 61.300 0.000 0.000 1.472 32 I CB -0.388 37.485 38.000 -0.212 0.000 1.094 32 I HN 0.512 nan 8.210 nan 0.000 0.454 33 E N 1.722 121.958 120.200 0.060 0.000 2.028 33 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 33 E C 2.190 178.827 176.600 0.061 0.000 0.984 33 E CA 1.063 57.501 56.400 0.063 0.000 0.800 33 E CB -0.082 29.660 29.700 0.070 0.000 0.758 33 E HN 0.622 nan 8.360 nan 0.000 0.448 34 Q N -0.279 119.560 119.800 0.064 0.000 2.437 34 Q HA -0.018 4.321 4.340 -0.000 0.000 0.210 34 Q C 1.664 177.696 176.000 0.052 0.000 0.972 34 Q CA 0.860 56.695 55.803 0.054 0.000 0.903 34 Q CB 0.141 28.910 28.738 0.051 0.000 0.967 34 Q HN 0.304 nan 8.270 nan 0.000 0.486 35 A N -0.062 122.796 122.820 0.062 0.000 2.208 35 A HA 0.316 4.636 4.320 -0.000 0.000 0.209 35 A C 1.462 179.065 177.584 0.032 0.000 1.161 35 A CA 0.709 52.780 52.037 0.058 0.000 0.782 35 A CB -0.107 18.950 19.000 0.095 0.000 0.816 35 A HN 0.408 nan 8.150 nan 0.000 0.477 36 G N -1.019 107.801 108.800 0.034 0.000 2.131 36 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.223 36 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.223 36 G C 0.491 175.407 174.900 0.026 0.000 0.990 36 G CA 0.231 45.352 45.100 0.034 0.000 0.671 36 G HN 1.546 nan 8.290 nan 0.000 0.521 37 C N -0.823 118.481 119.300 0.008 0.000 2.705 37 C HA 0.674 5.134 4.460 -0.000 0.000 0.382 37 C C 1.447 176.456 174.990 0.032 0.000 1.322 37 C CA 0.193 59.197 59.018 -0.024 0.000 2.290 37 C CB 0.895 28.599 27.740 -0.059 0.000 2.650 37 C HN 0.407 nan 8.230 nan 0.000 0.695 38 D N -0.422 119.949 120.400 -0.048 0.000 2.414 38 D HA 0.109 4.749 4.640 -0.000 0.000 0.237 38 D C 0.197 176.534 176.300 0.061 0.000 0.975 38 D CA 1.232 55.211 54.000 -0.035 0.000 0.917 38 D CB 0.154 40.712 40.800 -0.403 0.000 1.061 38 D HN 0.678 nan 8.370 nan 0.000 0.480 39 W N 0.670 121.803 121.300 -0.279 0.000 2.929 39 W HA 0.571 5.231 4.660 -0.000 0.000 0.345 39 W C -0.407 176.047 176.519 -0.108 0.000 1.151 39 W CA -1.093 56.103 57.345 -0.247 0.000 1.111 39 W CB 0.284 29.543 29.460 -0.335 0.000 1.449 39 W HN -0.310 nan 8.180 nan 0.000 0.572 40 I N 1.419 122.102 120.570 0.188 0.000 2.389 40 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 40 I C -0.635 175.577 176.117 0.159 0.000 0.999 40 I CA -0.845 60.540 61.300 0.142 0.000 1.129 40 I CB 1.365 39.420 38.000 0.091 0.000 1.288 40 I HN 0.266 nan 8.210 nan 0.000 0.444 41 H N 5.827 124.952 119.070 0.090 0.000 2.562 41 H HA 0.504 5.059 4.556 -0.000 0.000 0.314 41 H C -1.090 174.290 175.328 0.087 0.000 1.079 41 H CA -0.210 55.891 56.048 0.088 0.000 1.349 41 H CB 1.131 30.951 29.762 0.096 0.000 1.432 41 H HN 0.242 nan 8.280 nan 0.000 0.479 42 V N 6.162 125.880 119.914 -0.327 0.000 2.326 42 V HA 0.136 4.256 4.120 -0.000 0.000 0.281 42 V C -0.355 175.592 176.094 -0.245 0.000 1.015 42 V CA -0.918 61.281 62.300 -0.169 0.000 0.823 42 V CB 1.251 33.026 31.823 -0.081 0.000 1.009 42 V HN 0.834 nan 8.190 nan 0.000 0.436 43 D N 4.159 124.511 120.400 -0.080 0.000 2.365 43 D HA 0.253 4.893 4.640 -0.000 0.000 0.237 43 D C -0.334 175.921 176.300 -0.076 0.000 1.190 43 D CA 0.051 54.017 54.000 -0.055 0.000 0.867 43 D CB 2.266 43.107 40.800 0.069 0.000 1.050 43 D HN 0.260 nan 8.370 nan 0.000 0.491 44 V N 4.604 124.423 119.914 -0.158 0.000 2.348 44 V HA 0.307 4.427 4.120 -0.000 0.000 0.270 44 V C 0.419 176.444 176.094 -0.115 0.000 1.037 44 V CA -0.305 61.926 62.300 -0.114 0.000 0.872 44 V CB 0.887 32.593 31.823 -0.195 0.000 1.002 44 V HN 0.382 nan 8.190 nan 0.000 0.464 45 M N 4.231 123.793 119.600 -0.064 0.000 2.393 45 M HA 0.447 4.927 4.480 -0.000 0.000 0.316 45 M C -0.049 176.232 176.300 -0.032 0.000 1.087 45 M CA -0.646 54.620 55.300 -0.057 0.000 0.937 45 M CB 2.196 34.752 32.600 -0.073 0.000 1.668 45 M HN 0.704 nan 8.290 nan 0.000 0.438 46 D N 0.165 120.556 120.400 -0.016 0.000 2.398 46 D HA 0.194 4.834 4.640 -0.000 0.000 0.210 46 D C 1.130 177.418 176.300 -0.020 0.000 1.094 46 D CA 0.505 54.501 54.000 -0.007 0.000 0.839 46 D CB 0.317 41.125 40.800 0.013 0.000 0.963 46 D HN 0.952 nan 8.370 nan 0.000 0.506 47 G N 0.824 109.599 108.800 -0.042 0.000 2.212 47 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.266 47 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.266 47 G C 1.360 176.234 174.900 -0.044 0.000 0.978 47 G CA 0.483 45.548 45.100 -0.059 0.000 0.632 47 G HN 0.350 nan 8.290 nan 0.000 0.537 48 R N -1.169 119.327 120.500 -0.006 0.000 2.084 48 R HA 0.349 4.689 4.340 -0.000 0.000 0.209 48 R C 2.127 178.453 176.300 0.044 0.000 1.173 48 R CA 0.962 57.073 56.100 0.019 0.000 1.053 48 R CB -1.007 29.320 30.300 0.043 0.000 0.948 48 R HN 0.440 nan 8.270 nan 0.000 0.460 49 F N 2.253 122.150 119.950 -0.088 0.000 2.234 49 F HA -0.044 4.483 4.527 0.000 0.000 0.299 49 F C 0.822 176.552 175.800 -0.117 0.000 1.087 49 F CA 0.404 58.340 58.000 -0.106 0.000 1.340 49 F CB 0.349 39.257 39.000 -0.152 0.000 1.031 49 F HN -0.202 nan 8.300 nan 0.000 0.500 50 V N -2.747 117.067 119.914 -0.166 0.000 2.962 50 V HA 0.486 4.606 4.120 -0.000 0.000 0.313 50 V C -2.549 173.376 176.094 -0.282 0.000 1.099 50 V CA -2.000 60.112 62.300 -0.314 0.000 0.971 50 V CB 1.505 33.165 31.823 -0.270 0.000 1.028 50 V HN -0.052 nan 8.190 nan 0.000 0.430 51 P HA 0.248 nan 4.420 nan 0.000 0.228 51 P C -0.644 176.501 177.300 -0.258 0.000 1.748 51 P CA 0.542 63.456 63.100 -0.311 0.000 0.909 51 P CB -0.372 31.102 31.700 -0.376 0.000 1.882 52 N N 0.410 118.991 118.700 -0.200 0.000 2.636 52 N HA 0.352 5.092 4.740 -0.000 0.000 0.261 52 N C -1.698 173.747 175.510 -0.108 0.000 1.195 52 N CA -0.616 52.344 53.050 -0.150 0.000 0.902 52 N CB 1.188 39.575 38.487 -0.166 0.000 1.627 52 N HN -0.131 nan 8.380 nan 0.000 0.491 53 I N 1.658 122.172 120.570 -0.093 0.000 2.433 53 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 53 I C 1.016 177.079 176.117 -0.091 0.000 1.001 53 I CA -0.450 60.804 61.300 -0.077 0.000 1.119 53 I CB 2.020 39.980 38.000 -0.068 0.000 1.289 53 I HN 0.781 nan 8.210 nan 0.000 0.438 54 T N 3.917 118.423 114.554 -0.080 0.000 3.479 54 T HA 0.508 4.858 4.350 -0.000 0.000 0.197 54 T C 0.264 174.898 174.700 -0.110 0.000 0.912 54 T CA -0.079 61.959 62.100 -0.105 0.000 1.281 54 T CB 0.332 69.161 68.868 -0.064 0.000 1.588 54 T HN 0.522 nan 8.240 nan 0.000 0.389 55 I N -0.672 119.879 120.570 -0.031 0.000 2.913 55 I HA 0.859 5.029 4.170 -0.000 0.000 0.302 55 I C -0.175 176.007 176.117 0.108 0.000 1.246 55 I CA -1.482 59.827 61.300 0.015 0.000 1.010 55 I CB 1.943 39.980 38.000 0.062 0.000 1.259 55 I HN 0.589 nan 8.210 nan 0.000 0.434 56 G N 2.602 111.460 108.800 0.096 0.000 3.075 56 G HA2 0.606 4.565 3.960 -0.000 0.000 0.253 56 G HA3 0.606 4.565 3.960 -0.000 0.000 0.253 56 G C -2.354 172.548 174.900 0.003 0.000 1.353 56 G CA -1.485 43.688 45.100 0.120 0.000 1.051 56 G HN 0.458 nan 8.290 nan 0.000 0.553 57 P HA -0.128 nan 4.420 nan 0.000 0.217 57 P C 2.245 179.442 177.300 -0.173 0.000 1.151 57 P CA 1.364 64.156 63.100 -0.512 0.000 0.849 57 P CB -0.044 31.245 31.700 -0.685 0.000 0.787 58 L N -3.192 117.960 121.223 -0.118 0.000 2.127 58 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 58 L C 1.866 178.735 176.870 -0.002 0.000 1.089 58 L CA 1.709 56.517 54.840 -0.054 0.000 0.757 58 L CB -1.307 40.726 42.059 -0.044 0.000 0.899 58 L HN -0.163 nan 8.230 nan 0.000 0.434 59 V N 0.002 119.936 119.914 0.034 0.000 2.488 59 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 59 V C 2.640 178.779 176.094 0.075 0.000 1.046 59 V CA 1.407 63.756 62.300 0.082 0.000 1.053 59 V CB 0.196 32.108 31.823 0.148 0.000 0.679 59 V HN 0.333 nan 8.190 nan 0.000 0.458 60 V N 0.501 120.464 119.914 0.082 0.000 2.343 60 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 60 V C 2.256 178.375 176.094 0.041 0.000 1.051 60 V CA 2.498 64.848 62.300 0.083 0.000 1.036 60 V CB -0.650 31.263 31.823 0.150 0.000 0.654 60 V HN 0.662 nan 8.190 nan 0.000 0.451 61 D N 0.293 120.701 120.400 0.013 0.000 2.182 61 D HA -0.174 4.466 4.640 -0.000 0.000 0.201 61 D C 2.147 178.451 176.300 0.006 0.000 0.986 61 D CA 1.475 55.474 54.000 -0.003 0.000 0.847 61 D CB -0.009 40.774 40.800 -0.027 0.000 0.942 61 D HN 0.564 nan 8.370 nan 0.000 0.467 62 S N -1.163 114.546 115.700 0.015 0.000 2.528 62 S HA 0.064 4.534 4.470 -0.000 0.000 0.219 62 S C 1.879 176.490 174.600 0.019 0.000 0.985 62 S CA -0.075 58.135 58.200 0.016 0.000 0.914 62 S CB -0.133 63.080 63.200 0.021 0.000 0.776 62 S HN 0.302 nan 8.310 nan 0.000 0.526 63 L N 0.340 121.577 121.223 0.023 0.000 2.298 63 L HA 0.253 4.593 4.340 -0.000 0.000 0.209 63 L C 2.877 179.760 176.870 0.021 0.000 1.084 63 L CA 0.324 55.177 54.840 0.022 0.000 0.816 63 L CB -0.371 41.703 42.059 0.025 0.000 0.967 63 L HN 0.240 nan 8.230 nan 0.000 0.460 64 R N 1.674 122.186 120.500 0.019 0.000 2.113 64 R HA -0.171 4.169 4.340 -0.000 0.000 0.244 64 R C -0.606 175.704 176.300 0.016 0.000 1.142 64 R CA 2.181 58.291 56.100 0.016 0.000 0.953 64 R CB -1.819 28.489 30.300 0.012 0.000 0.860 64 R HN 0.237 nan 8.270 nan 0.000 0.438 65 P HA -0.032 nan 4.420 nan 0.000 0.231 65 P C 1.149 178.460 177.300 0.018 0.000 1.168 65 P CA 1.038 64.146 63.100 0.014 0.000 0.779 65 P CB -0.171 31.535 31.700 0.011 0.000 0.844 66 I N -3.987 116.595 120.570 0.020 0.000 3.793 66 I HA 0.299 4.468 4.170 -0.000 0.000 0.315 66 I C 0.177 176.312 176.117 0.030 0.000 1.275 66 I CA 0.131 61.445 61.300 0.023 0.000 1.214 66 I CB 0.080 38.093 38.000 0.022 0.000 1.018 66 I HN -0.226 nan 8.210 nan 0.000 0.439 67 T N -0.800 113.774 114.554 0.032 0.000 2.889 67 T HA 0.274 4.624 4.350 -0.000 0.000 0.315 67 T C -0.437 174.289 174.700 0.043 0.000 1.291 67 T CA -0.504 61.621 62.100 0.042 0.000 1.028 67 T CB 1.889 70.786 68.868 0.049 0.000 1.235 67 T HN 0.106 nan 8.240 nan 0.000 0.491 68 D N 1.735 122.169 120.400 0.056 0.000 2.379 68 D HA 0.243 4.883 4.640 -0.000 0.000 0.208 68 D C 0.721 177.073 176.300 0.087 0.000 1.065 68 D CA 0.134 54.170 54.000 0.060 0.000 0.848 68 D CB 0.374 41.209 40.800 0.058 0.000 0.949 68 D HN 0.462 nan 8.370 nan 0.000 0.509 69 L N 2.976 124.261 121.223 0.104 0.000 2.483 69 L HA 0.130 4.470 4.340 -0.000 0.000 0.276 69 L C -1.904 174.999 176.870 0.055 0.000 1.213 69 L CA -1.213 53.712 54.840 0.143 0.000 0.843 69 L CB -0.010 42.137 42.059 0.147 0.000 1.107 69 L HN -0.192 nan 8.230 nan 0.000 0.487 70 P HA 0.087 nan 4.420 nan 0.000 0.271 70 P C -0.887 176.302 177.300 -0.185 0.000 1.216 70 P CA -0.115 62.862 63.100 -0.205 0.000 0.776 70 P CB 0.703 32.080 31.700 -0.538 0.000 0.881 71 L N 2.841 123.971 121.223 -0.156 0.000 2.259 71 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 71 L C 0.667 177.438 176.870 -0.165 0.000 1.051 71 L CA -0.342 54.438 54.840 -0.100 0.000 0.824 71 L CB 0.326 42.357 42.059 -0.045 0.000 1.206 71 L HN 0.292 nan 8.230 nan 0.000 0.429 72 D N 3.695 124.014 120.400 -0.134 0.000 2.441 72 D HA 0.239 4.879 4.640 -0.000 0.000 0.221 72 D C -0.654 175.532 176.300 -0.190 0.000 1.156 72 D CA -0.203 53.718 54.000 -0.131 0.000 0.896 72 D CB 1.062 41.930 40.800 0.114 0.000 1.028 72 D HN 0.043 nan 8.370 nan 0.000 0.509 73 V N 5.360 125.156 119.914 -0.197 0.000 2.350 73 V HA 0.198 4.317 4.120 -0.000 0.000 0.276 73 V C 0.102 176.078 176.094 -0.196 0.000 1.028 73 V CA -0.785 61.364 62.300 -0.252 0.000 0.860 73 V CB 1.058 32.725 31.823 -0.261 0.000 0.990 73 V HN 0.563 nan 8.190 nan 0.000 0.453 74 H N 5.816 124.680 119.070 -0.343 0.000 2.556 74 H HA 0.423 4.979 4.556 -0.000 0.000 0.310 74 H C -1.182 174.044 175.328 -0.171 0.000 1.057 74 H CA -1.215 54.731 56.048 -0.171 0.000 1.264 74 H CB 1.345 31.096 29.762 -0.019 0.000 1.404 74 H HN 0.432 nan 8.280 nan 0.000 0.462 75 L N 6.806 128.010 121.223 -0.032 0.000 2.328 75 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 75 L C 0.155 176.930 176.870 -0.158 0.000 1.111 75 L CA 0.382 55.108 54.840 -0.190 0.000 0.909 75 L CB 0.285 42.231 42.059 -0.188 0.000 1.277 75 L HN 0.765 nan 8.230 nan 0.000 0.433 76 M N 5.985 125.414 119.600 -0.285 0.000 3.512 76 M HA 0.381 4.861 4.480 -0.000 0.000 0.231 76 M C -0.373 175.873 176.300 -0.089 0.000 1.345 76 M CA 0.153 55.334 55.300 -0.198 0.000 1.504 76 M CB -0.113 32.404 32.600 -0.137 0.000 1.074 76 M HN 0.455 nan 8.290 nan 0.000 0.615 77 I N -1.664 118.774 120.570 -0.219 0.000 3.095 77 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 77 I C -0.304 175.698 176.117 -0.192 0.000 1.196 77 I CA -1.375 59.863 61.300 -0.103 0.000 0.985 77 I CB 1.811 39.780 38.000 -0.051 0.000 1.250 77 I HN 0.069 nan 8.210 nan 0.000 0.446 78 V N 0.044 119.925 119.914 -0.055 0.000 2.904 78 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 78 V C 0.381 176.450 176.094 -0.042 0.000 1.067 78 V CA -0.241 62.027 62.300 -0.054 0.000 1.044 78 V CB 0.910 32.755 31.823 0.036 0.000 1.050 78 V HN 1.039 nan 8.190 nan 0.000 0.475 79 E N 1.510 121.690 120.200 -0.034 0.000 2.210 79 E HA -0.160 4.190 4.350 -0.000 0.000 0.201 79 E C -1.585 175.011 176.600 -0.006 0.000 1.339 79 E CA 0.619 57.015 56.400 -0.007 0.000 0.699 79 E CB -0.822 28.885 29.700 0.012 0.000 1.126 79 E HN 0.908 nan 8.360 nan 0.000 0.355 80 P HA -0.229 nan 4.420 nan 0.000 0.219 80 P C 0.996 178.312 177.300 0.025 0.000 1.146 80 P CA 1.634 64.726 63.100 -0.014 0.000 0.808 80 P CB 0.039 31.707 31.700 -0.053 0.000 0.779 81 D N -0.414 120.001 120.400 0.025 0.000 2.264 81 D HA -0.178 4.462 4.640 -0.000 0.000 0.208 81 D C 1.653 177.977 176.300 0.040 0.000 0.966 81 D CA 0.753 54.774 54.000 0.035 0.000 0.864 81 D CB -0.450 40.372 40.800 0.036 0.000 0.933 81 D HN 0.163 nan 8.370 nan 0.000 0.499 82 Q N 0.232 120.055 119.800 0.038 0.000 2.119 82 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 82 Q C 1.932 177.958 176.000 0.042 0.000 0.972 82 Q CA 0.939 56.761 55.803 0.033 0.000 0.847 82 Q CB -0.138 28.616 28.738 0.026 0.000 0.903 82 Q HN 0.190 nan 8.270 nan 0.000 0.433 83 R N -0.304 120.242 120.500 0.077 0.000 2.254 83 R HA 0.089 4.429 4.340 -0.000 0.000 0.195 83 R C 2.128 178.555 176.300 0.213 0.000 0.957 83 R CA 0.074 56.251 56.100 0.128 0.000 1.024 83 R CB -0.351 30.082 30.300 0.221 0.000 0.952 83 R HN -0.007 nan 8.270 nan 0.000 0.484 84 V N 2.411 122.425 119.914 0.166 0.000 2.231 84 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 84 V C -0.883 175.293 176.094 0.138 0.000 1.058 84 V CA 2.498 64.895 62.300 0.163 0.000 1.022 84 V CB -0.940 30.928 31.823 0.075 0.000 0.640 84 V HN 0.270 nan 8.190 nan 0.000 0.445 85 P HA -0.148 nan 4.420 nan 0.000 0.219 85 P C 0.903 178.210 177.300 0.011 0.000 1.146 85 P CA 1.528 64.650 63.100 0.036 0.000 0.808 85 P CB -0.100 31.609 31.700 0.015 0.000 0.779 86 D N -0.706 119.679 120.400 -0.025 0.000 2.144 86 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 86 D C 1.887 178.073 176.300 -0.190 0.000 0.978 86 D CA 0.970 54.884 54.000 -0.144 0.000 0.833 86 D CB -0.840 39.803 40.800 -0.262 0.000 0.961 86 D HN 0.174 nan 8.370 nan 0.000 0.470 87 F N 0.746 120.683 119.950 -0.021 0.000 2.186 87 F HA 0.012 4.538 4.527 -0.000 0.000 0.299 87 F C 2.392 178.175 175.800 -0.029 0.000 1.090 87 F CA 0.458 58.442 58.000 -0.026 0.000 1.307 87 F CB -0.305 38.678 39.000 -0.029 0.000 1.019 87 F HN -0.090 nan 8.300 nan 0.000 0.489 88 I N -0.291 120.361 120.570 0.137 0.000 2.233 88 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 88 I C 2.288 178.421 176.117 0.027 0.000 1.093 88 I CA 1.241 62.580 61.300 0.065 0.000 1.380 88 I CB -0.398 37.628 38.000 0.044 0.000 1.067 88 I HN -0.015 nan 8.210 nan 0.000 0.413 89 K N 0.779 121.183 120.400 0.006 0.000 2.152 89 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 89 K C 1.984 178.572 176.600 -0.019 0.000 1.048 89 K CA 1.447 57.726 56.287 -0.014 0.000 0.933 89 K CB -0.186 32.296 32.500 -0.030 0.000 0.721 89 K HN 0.329 nan 8.250 nan 0.000 0.447 90 A N 0.048 122.853 122.820 -0.025 0.000 2.206 90 A HA 0.119 4.439 4.320 -0.000 0.000 0.211 90 A C 1.244 178.834 177.584 0.009 0.000 1.158 90 A CA 1.033 53.056 52.037 -0.023 0.000 0.761 90 A CB -0.113 18.853 19.000 -0.057 0.000 0.801 90 A HN 0.421 nan 8.150 nan 0.000 0.473 91 G N -2.214 106.597 108.800 0.018 0.000 2.135 91 G HA2 0.204 4.164 3.960 -0.000 0.000 0.183 91 G HA3 0.204 4.164 3.960 -0.000 0.000 0.183 91 G C 0.217 175.124 174.900 0.013 0.000 1.004 91 G CA 0.053 45.161 45.100 0.013 0.000 0.677 91 G HN 1.445 nan 8.290 nan 0.000 0.512 92 A N -0.042 122.797 122.820 0.033 0.000 2.401 92 A HA 0.610 4.930 4.320 -0.000 0.000 0.259 92 A C 1.069 178.627 177.584 -0.045 0.000 1.103 92 A CA 0.596 52.637 52.037 0.007 0.000 0.789 92 A CB 0.411 19.442 19.000 0.052 0.000 1.035 92 A HN 0.212 nan 8.150 nan 0.000 0.491 93 D N 1.203 121.539 120.400 -0.107 0.000 2.262 93 D HA 0.135 4.775 4.640 -0.000 0.000 0.212 93 D C 0.097 176.285 176.300 -0.187 0.000 0.964 93 D CA 1.226 55.136 54.000 -0.150 0.000 0.875 93 D CB 0.309 40.978 40.800 -0.218 0.000 0.996 93 D HN 0.557 nan 8.370 nan 0.000 0.497 94 I N 1.363 121.798 120.570 -0.225 0.000 2.466 94 I HA 0.212 4.382 4.170 -0.000 0.000 0.289 94 I C -0.858 175.169 176.117 -0.150 0.000 1.026 94 I CA -0.723 60.445 61.300 -0.219 0.000 1.078 94 I CB 2.986 40.778 38.000 -0.346 0.000 1.249 94 I HN -0.389 nan 8.210 nan 0.000 0.429 95 V N 4.791 124.640 119.914 -0.108 0.000 2.376 95 V HA 0.331 4.451 4.120 -0.000 0.000 0.287 95 V C -0.090 175.959 176.094 -0.074 0.000 1.015 95 V CA -0.398 61.842 62.300 -0.101 0.000 0.834 95 V CB 1.584 33.363 31.823 -0.073 0.000 1.001 95 V HN 0.747 nan 8.190 nan 0.000 0.428 96 S N 4.140 119.804 115.700 -0.061 0.000 2.480 96 S HA 0.694 5.164 4.470 -0.000 0.000 0.286 96 S C -0.133 174.477 174.600 0.017 0.000 1.180 96 S CA -0.577 57.603 58.200 -0.034 0.000 1.075 96 S CB 1.634 64.797 63.200 -0.062 0.000 0.996 96 S HN 0.763 nan 8.310 nan 0.000 0.487 97 V N 0.942 120.850 119.914 -0.010 0.000 2.769 97 V HA 0.563 4.683 4.120 -0.000 0.000 0.312 97 V C -0.305 175.787 176.094 -0.004 0.000 1.061 97 V CA -0.937 61.373 62.300 0.017 0.000 0.931 97 V CB 1.198 33.015 31.823 -0.010 0.000 1.010 97 V HN 0.849 nan 8.190 nan 0.000 0.433 98 H N 1.703 120.731 119.070 -0.069 0.000 2.652 98 H HA 0.173 4.729 4.556 -0.000 0.000 0.349 98 H C 1.090 176.398 175.328 -0.034 0.000 1.099 98 H CA 0.575 56.596 56.048 -0.045 0.000 1.417 98 H CB 1.821 31.491 29.762 -0.154 0.000 1.457 98 H HN 1.176 nan 8.280 nan 0.000 0.568 99 C N 1.090 120.446 119.300 0.094 0.000 2.514 99 C HA 0.098 4.558 4.460 -0.000 0.000 0.271 99 C C 0.642 175.695 174.990 0.104 0.000 1.399 99 C CA -0.565 58.499 59.018 0.076 0.000 1.765 99 C CB -0.812 26.964 27.740 0.059 0.000 1.893 99 C HN 0.673 nan 8.230 nan 0.000 0.531 100 E N 1.518 121.823 120.200 0.176 0.000 2.452 100 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 100 E C 1.020 177.694 176.600 0.122 0.000 0.987 100 E CA 0.313 56.824 56.400 0.185 0.000 0.926 100 E CB 0.364 30.258 29.700 0.323 0.000 0.934 100 E HN 0.415 nan 8.360 nan 0.000 0.452 101 Q N 1.861 121.716 119.800 0.091 0.000 2.368 101 Q HA -0.145 4.195 4.340 -0.000 0.000 0.210 101 Q C 1.284 177.322 176.000 0.062 0.000 0.982 101 Q CA 1.612 57.445 55.803 0.050 0.000 0.884 101 Q CB -0.057 28.701 28.738 0.032 0.000 0.933 101 Q HN 0.569 nan 8.270 nan 0.000 0.460 102 S N -2.364 113.412 115.700 0.127 0.000 2.603 102 S HA 0.106 4.576 4.470 -0.000 0.000 0.220 102 S C 1.599 176.293 174.600 0.157 0.000 0.967 102 S CA 0.470 58.763 58.200 0.156 0.000 0.920 102 S CB 0.346 63.669 63.200 0.206 0.000 0.773 102 S HN 0.227 nan 8.310 nan 0.000 0.529 103 S N 0.809 116.531 115.700 0.038 0.000 2.979 103 S HA 0.288 4.758 4.470 -0.000 0.000 0.243 103 S C 0.241 174.782 174.600 -0.098 0.000 1.036 103 S CA 0.327 58.419 58.200 -0.180 0.000 0.846 103 S CB 0.157 63.016 63.200 -0.569 0.000 0.806 103 S HN 0.541 nan 8.310 nan 0.000 0.568 104 T N 1.653 116.175 114.554 -0.053 0.000 2.841 104 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 104 T C 0.792 175.476 174.700 -0.026 0.000 1.000 104 T CA -0.569 61.518 62.100 -0.022 0.000 0.977 104 T CB 1.781 70.647 68.868 -0.003 0.000 0.979 104 T HN 0.194 nan 8.240 nan 0.000 0.446 105 I N 0.667 121.208 120.570 -0.049 0.000 2.385 105 I HA 0.006 4.176 4.170 -0.000 0.000 0.244 105 I C 0.759 176.692 176.117 -0.307 0.000 1.089 105 I CA 0.556 61.740 61.300 -0.193 0.000 1.410 105 I CB 0.050 37.895 38.000 -0.258 0.000 1.117 105 I HN 0.599 nan 8.210 nan 0.000 0.429 106 H N 2.428 121.518 119.070 0.034 0.000 2.638 106 H HA 0.223 4.779 4.556 -0.000 0.000 0.242 106 H C 1.245 176.611 175.328 0.062 0.000 1.610 106 H CA -0.130 55.947 56.048 0.050 0.000 1.275 106 H CB 1.046 30.835 29.762 0.046 0.000 1.583 106 H HN 0.273 nan 8.280 nan 0.000 0.556 107 L N 1.051 122.347 121.223 0.121 0.000 2.013 107 L HA -0.271 4.068 4.340 -0.000 0.000 0.212 107 L C 2.607 179.548 176.870 0.119 0.000 1.073 107 L CA 1.505 56.404 54.840 0.099 0.000 0.753 107 L CB -0.305 41.806 42.059 0.087 0.000 0.890 107 L HN 0.643 nan 8.230 nan 0.000 0.432 108 H N -0.078 119.041 119.070 0.082 0.000 2.319 108 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 108 H C 2.390 177.757 175.328 0.064 0.000 1.092 108 H CA 1.870 57.963 56.048 0.075 0.000 1.302 108 H CB 0.037 29.848 29.762 0.081 0.000 1.373 108 H HN 0.210 nan 8.280 nan 0.000 0.497 109 R N 0.356 120.983 120.500 0.212 0.000 2.096 109 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 109 R C 2.116 178.443 176.300 0.046 0.000 1.127 109 R CA 1.633 57.806 56.100 0.123 0.000 0.968 109 R CB -0.619 29.743 30.300 0.103 0.000 0.861 109 R HN 0.363 nan 8.270 nan 0.000 0.440 110 T N 1.967 116.554 114.554 0.055 0.000 2.746 110 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 110 T C 1.910 176.605 174.700 -0.010 0.000 1.039 110 T CA 1.146 63.262 62.100 0.026 0.000 1.142 110 T CB -0.061 68.828 68.868 0.034 0.000 0.866 110 T HN 0.083 nan 8.240 nan 0.000 0.444 111 I N 2.287 122.833 120.570 -0.040 0.000 2.179 111 I HA -0.136 4.034 4.170 -0.000 0.000 0.242 111 I C 2.262 178.332 176.117 -0.079 0.000 1.088 111 I CA 1.252 62.510 61.300 -0.070 0.000 1.357 111 I CB -1.267 36.663 38.000 -0.117 0.000 1.051 111 I HN 0.260 nan 8.210 nan 0.000 0.409 112 N N 0.732 119.366 118.700 -0.111 0.000 2.166 112 N HA -0.227 4.513 4.740 -0.000 0.000 0.186 112 N C 1.851 177.344 175.510 -0.028 0.000 1.019 112 N CA 0.988 53.994 53.050 -0.074 0.000 0.856 112 N CB -0.318 38.128 38.487 -0.069 0.000 0.993 112 N HN 0.528 nan 8.380 nan 0.000 0.426 113 Q N 0.920 120.712 119.800 -0.015 0.000 2.096 113 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 113 Q C 2.067 178.065 176.000 -0.002 0.000 0.982 113 Q CA 1.038 56.840 55.803 -0.001 0.000 0.850 113 Q CB -0.055 28.688 28.738 0.008 0.000 0.901 113 Q HN 0.376 nan 8.270 nan 0.000 0.422 114 I N 0.504 121.069 120.570 -0.008 0.000 2.226 114 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 114 I C 2.322 178.433 176.117 -0.010 0.000 1.100 114 I CA 1.347 62.642 61.300 -0.008 0.000 1.374 114 I CB -0.180 37.810 38.000 -0.017 0.000 1.057 114 I HN 0.162 nan 8.210 nan 0.000 0.413 115 K N 0.449 120.839 120.400 -0.015 0.000 2.057 115 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 115 K C 2.291 178.887 176.600 -0.005 0.000 1.050 115 K CA 1.472 57.752 56.287 -0.011 0.000 0.935 115 K CB -0.168 32.322 32.500 -0.016 0.000 0.715 115 K HN 0.108 nan 8.250 nan 0.000 0.439 116 S N 1.059 116.756 115.700 -0.004 0.000 2.387 116 S HA -0.113 4.357 4.470 -0.000 0.000 0.230 116 S C 1.420 176.021 174.600 0.002 0.000 1.035 116 S CA 1.058 59.258 58.200 0.001 0.000 1.014 116 S CB -0.115 63.087 63.200 0.002 0.000 0.836 116 S HN 0.101 nan 8.310 nan 0.000 0.466 117 L N 0.604 121.828 121.223 0.002 0.000 2.599 117 L HA 0.245 4.585 4.340 -0.000 0.000 0.230 117 L C 1.726 178.597 176.870 0.002 0.000 1.141 117 L CA 0.852 55.694 54.840 0.004 0.000 0.877 117 L CB -1.181 40.883 42.059 0.008 0.000 1.009 117 L HN 0.468 nan 8.230 nan 0.000 0.447 118 G N -1.611 107.189 108.800 -0.001 0.000 2.141 118 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.231 118 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.231 118 G C 0.454 175.348 174.900 -0.009 0.000 0.984 118 G CA 0.199 45.298 45.100 -0.002 0.000 0.660 118 G HN 0.674 nan 8.290 nan 0.000 0.525 119 A N -0.434 122.378 122.820 -0.014 0.000 2.282 119 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 119 A C 0.211 177.775 177.584 -0.033 0.000 1.119 119 A CA -0.595 51.424 52.037 -0.031 0.000 0.880 119 A CB 0.923 19.903 19.000 -0.033 0.000 1.294 119 A HN 0.125 nan 8.150 nan 0.000 0.493 120 K N 0.831 121.196 120.400 -0.057 0.000 2.258 120 K HA 0.507 4.827 4.320 -0.000 0.000 0.284 120 K C -0.120 176.453 176.600 -0.044 0.000 1.051 120 K CA 0.030 56.291 56.287 -0.042 0.000 0.923 120 K CB 1.271 33.729 32.500 -0.070 0.000 1.046 120 K HN 0.718 nan 8.250 nan 0.000 0.474 121 A N 2.243 125.051 122.820 -0.020 0.000 2.328 121 A HA 0.631 4.951 4.320 -0.000 0.000 0.284 121 A C 0.346 177.923 177.584 -0.012 0.000 1.160 121 A CA -0.262 51.761 52.037 -0.023 0.000 0.818 121 A CB 0.669 19.654 19.000 -0.025 0.000 1.087 121 A HN 0.668 nan 8.150 nan 0.000 0.504 122 G N 0.396 109.181 108.800 -0.026 0.000 2.524 122 G HA2 0.590 4.550 3.960 -0.000 0.000 0.310 122 G HA3 0.590 4.550 3.960 -0.000 0.000 0.310 122 G C -0.864 174.010 174.900 -0.044 0.000 1.279 122 G CA -0.481 44.606 45.100 -0.022 0.000 0.974 122 G HN 1.129 nan 8.290 nan 0.000 0.484 123 V N 0.144 120.029 119.914 -0.048 0.000 2.581 123 V HA 0.757 4.877 4.120 -0.000 0.000 0.303 123 V C -0.091 175.923 176.094 -0.133 0.000 1.041 123 V CA -0.964 61.295 62.300 -0.069 0.000 0.907 123 V CB 1.390 33.191 31.823 -0.035 0.000 0.994 123 V HN 0.557 nan 8.190 nan 0.000 0.442 124 V N 4.294 124.070 119.914 -0.230 0.000 2.715 124 V HA 0.637 4.757 4.120 -0.000 0.000 0.310 124 V C -0.632 175.306 176.094 -0.259 0.000 1.054 124 V CA -0.601 61.471 62.300 -0.381 0.000 0.928 124 V CB 1.764 33.094 31.823 -0.822 0.000 1.007 124 V HN 0.707 nan 8.190 nan 0.000 0.437 125 L N 3.386 124.526 121.223 -0.139 0.000 2.381 125 L HA 0.534 4.874 4.340 -0.000 0.000 0.274 125 L C 0.025 176.939 176.870 0.075 0.000 0.988 125 L CA -0.337 54.505 54.840 0.004 0.000 0.824 125 L CB 1.743 43.805 42.059 0.005 0.000 1.263 125 L HN 0.497 nan 8.230 nan 0.000 0.410 126 N N 3.358 122.169 118.700 0.185 0.000 2.444 126 N HA 0.177 4.917 4.740 -0.000 0.000 0.255 126 N C -1.698 173.857 175.510 0.075 0.000 1.255 126 N CA -1.568 51.593 53.050 0.185 0.000 0.933 126 N CB 0.687 39.291 38.487 0.195 0.000 1.143 126 N HN 0.286 nan 8.380 nan 0.000 0.453 127 P HA -0.121 nan 4.420 nan 0.000 0.216 127 P C 0.891 178.181 177.300 -0.018 0.000 1.154 127 P CA 1.616 64.703 63.100 -0.022 0.000 0.865 127 P CB 0.089 31.757 31.700 -0.053 0.000 0.789 128 G N -2.239 106.557 108.800 -0.006 0.000 2.985 128 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.209 128 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.209 128 G C 0.178 175.087 174.900 0.014 0.000 1.165 128 G CA 0.173 45.269 45.100 -0.006 0.000 0.776 128 G HN 0.209 nan 8.290 nan 0.000 0.541 129 T N 3.435 118.008 114.554 0.033 0.000 2.780 129 T HA 0.412 4.762 4.350 -0.000 0.000 0.294 129 T C -2.214 172.504 174.700 0.029 0.000 0.949 129 T CA -0.937 61.190 62.100 0.045 0.000 1.074 129 T CB 2.254 71.169 68.868 0.078 0.000 0.910 129 T HN 0.034 nan 8.240 nan 0.000 0.501 130 P HA 0.259 nan 4.420 nan 0.000 0.276 130 P C 0.702 178.017 177.300 0.024 0.000 1.244 130 P CA -0.549 62.563 63.100 0.021 0.000 0.801 130 P CB 1.109 32.822 31.700 0.021 0.000 1.006 131 L N 0.983 122.216 121.223 0.017 0.000 2.265 131 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 131 L C 2.427 179.311 176.870 0.023 0.000 1.117 131 L CA 1.924 56.773 54.840 0.015 0.000 0.782 131 L CB -1.270 40.793 42.059 0.006 0.000 0.914 131 L HN 0.494 nan 8.230 nan 0.000 0.441 132 T N -2.486 112.086 114.554 0.030 0.000 2.849 132 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 132 T C 1.970 176.710 174.700 0.066 0.000 1.066 132 T CA 0.948 63.075 62.100 0.046 0.000 1.130 132 T CB -0.380 68.518 68.868 0.049 0.000 0.864 132 T HN 0.365 nan 8.240 nan 0.000 0.481 133 A N 2.314 125.169 122.820 0.057 0.000 1.940 133 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 133 A C 2.313 179.942 177.584 0.075 0.000 1.176 133 A CA 1.542 53.619 52.037 0.066 0.000 0.631 133 A CB -0.795 18.241 19.000 0.060 0.000 0.814 133 A HN 0.883 nan 8.150 nan 0.000 0.446 134 I N -3.860 116.744 120.570 0.057 0.000 3.928 134 I HA 0.244 4.414 4.170 -0.000 0.000 0.335 134 I C 1.483 177.625 176.117 0.041 0.000 1.325 134 I CA 0.643 61.974 61.300 0.052 0.000 1.107 134 I CB -0.045 37.971 38.000 0.026 0.000 1.014 134 I HN 0.353 nan 8.210 nan 0.000 0.400 135 E N 1.949 122.172 120.200 0.038 0.000 2.065 135 E HA -0.274 4.076 4.350 -0.000 0.000 0.201 135 E C 1.006 177.506 176.600 -0.166 0.000 1.016 135 E CA 1.939 58.304 56.400 -0.059 0.000 0.818 135 E CB -0.229 29.442 29.700 -0.048 0.000 0.749 135 E HN 0.718 nan 8.360 nan 0.000 0.453 136 Y N -0.878 119.452 120.300 0.050 0.000 2.470 136 Y HA 0.131 4.681 4.550 -0.000 0.000 0.302 136 Y C 1.114 177.088 175.900 0.122 0.000 1.194 136 Y CA -0.073 58.070 58.100 0.072 0.000 1.271 136 Y CB 1.049 39.544 38.460 0.059 0.000 1.092 136 Y HN -0.009 nan 8.280 nan 0.000 0.513 137 V N -1.098 118.908 119.914 0.152 0.000 3.411 137 V HA 0.008 4.128 4.120 -0.000 0.000 0.287 137 V C 1.403 177.522 176.094 0.042 0.000 1.543 137 V CA 0.183 62.557 62.300 0.125 0.000 1.028 137 V CB 0.450 32.338 31.823 0.109 0.000 0.840 137 V HN 0.248 nan 8.190 nan 0.000 0.435 138 L N 1.769 123.000 121.223 0.014 0.000 2.131 138 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 138 L C 2.205 179.070 176.870 -0.009 0.000 1.092 138 L CA 2.690 57.525 54.840 -0.009 0.000 0.759 138 L CB -0.503 41.536 42.059 -0.034 0.000 0.903 138 L HN 0.643 nan 8.230 nan 0.000 0.435 139 D N -1.462 118.935 120.400 -0.006 0.000 2.317 139 D HA -0.064 4.576 4.640 -0.000 0.000 0.211 139 D C 1.636 177.942 176.300 0.009 0.000 0.966 139 D CA 0.980 54.980 54.000 -0.000 0.000 0.876 139 D CB 0.064 40.868 40.800 0.006 0.000 0.927 139 D HN 0.390 nan 8.370 nan 0.000 0.519 140 A N 0.879 123.703 122.820 0.005 0.000 2.115 140 A HA 0.273 4.593 4.320 -0.000 0.000 0.211 140 A C 1.314 178.888 177.584 -0.018 0.000 1.169 140 A CA 0.302 52.328 52.037 -0.017 0.000 0.787 140 A CB -0.100 18.857 19.000 -0.072 0.000 0.858 140 A HN 0.210 nan 8.150 nan 0.000 0.474 141 V N -2.166 117.745 119.914 -0.006 0.000 2.834 141 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 141 V C 0.130 176.246 176.094 0.038 0.000 1.066 141 V CA -0.172 62.133 62.300 0.008 0.000 1.052 141 V CB 0.986 32.815 31.823 0.010 0.000 1.021 141 V HN 0.276 nan 8.190 nan 0.000 0.480 142 D N 1.552 121.990 120.400 0.064 0.000 2.389 142 D HA 0.291 4.931 4.640 -0.000 0.000 0.206 142 D C 0.112 176.552 176.300 0.233 0.000 1.055 142 D CA 0.708 54.786 54.000 0.131 0.000 0.856 142 D CB 1.356 42.235 40.800 0.133 0.000 0.957 142 D HN 0.591 nan 8.370 nan 0.000 0.509 143 L N 0.072 121.394 121.223 0.165 0.000 2.518 143 L HA 0.418 4.758 4.340 -0.000 0.000 0.257 143 L C -2.017 174.911 176.870 0.097 0.000 0.980 143 L CA -0.652 54.310 54.840 0.204 0.000 0.837 143 L CB 2.586 44.762 42.059 0.194 0.000 1.410 143 L HN -0.380 nan 8.230 nan 0.000 0.410 144 V N 4.312 124.282 119.914 0.093 0.000 2.531 144 V HA 0.451 4.571 4.120 -0.000 0.000 0.301 144 V C -0.597 175.500 176.094 0.006 0.000 1.034 144 V CA -0.452 61.864 62.300 0.026 0.000 0.865 144 V CB 1.805 33.642 31.823 0.023 0.000 0.995 144 V HN 0.603 nan 8.190 nan 0.000 0.424 145 L N 5.629 126.815 121.223 -0.062 0.000 2.287 145 L HA 0.628 4.968 4.340 -0.000 0.000 0.287 145 L C -1.168 175.641 176.870 -0.103 0.000 1.022 145 L CA -0.665 54.114 54.840 -0.102 0.000 0.814 145 L CB 1.524 43.452 42.059 -0.218 0.000 1.217 145 L HN 0.556 nan 8.230 nan 0.000 0.420 146 I N 5.687 126.220 120.570 -0.061 0.000 2.312 146 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 146 I C 0.057 176.150 176.117 -0.039 0.000 1.008 146 I CA -0.114 61.159 61.300 -0.043 0.000 1.226 146 I CB 1.399 39.385 38.000 -0.023 0.000 1.371 146 I HN 0.490 nan 8.210 nan 0.000 0.468 147 M N 5.356 124.945 119.600 -0.019 0.000 2.146 147 M HA 0.158 4.638 4.480 -0.000 0.000 0.352 147 M C 0.872 177.148 176.300 -0.040 0.000 1.343 147 M CA 0.144 55.454 55.300 0.017 0.000 1.115 147 M CB 0.630 33.295 32.600 0.108 0.000 1.657 147 M HN 0.658 nan 8.290 nan 0.000 0.471 148 S N 2.192 117.848 115.700 -0.075 0.000 2.574 148 S HA 0.467 4.937 4.470 -0.000 0.000 0.242 148 S C 0.144 174.613 174.600 -0.217 0.000 0.982 148 S CA -0.553 57.498 58.200 -0.248 0.000 0.977 148 S CB 0.170 63.158 63.200 -0.353 0.000 0.814 148 S HN 0.499 nan 8.310 nan 0.000 0.464 149 V N 1.351 121.223 119.914 -0.069 0.000 3.077 149 V HA 0.350 4.470 4.120 -0.000 0.000 0.299 149 V C -1.549 174.569 176.094 0.041 0.000 1.276 149 V CA -1.044 61.248 62.300 -0.013 0.000 0.993 149 V CB 2.221 34.072 31.823 0.047 0.000 1.076 149 V HN 0.395 nan 8.190 nan 0.000 0.434 150 N N 5.428 124.154 118.700 0.043 0.000 2.420 150 N HA 0.252 4.992 4.740 -0.000 0.000 0.262 150 N C -2.510 173.162 175.510 0.270 0.000 1.144 150 N CA -0.850 52.259 53.050 0.098 0.000 0.952 150 N CB 1.405 39.846 38.487 -0.077 0.000 1.081 150 N HN 0.440 nan 8.380 nan 0.000 0.480 151 P HA 0.019 nan 4.420 nan 0.000 0.268 151 P C 0.781 178.148 177.300 0.111 0.000 1.204 151 P CA 0.428 63.655 63.100 0.212 0.000 0.768 151 P CB 0.720 32.563 31.700 0.237 0.000 0.842 152 G N 1.798 110.604 108.800 0.009 0.000 2.205 152 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.261 152 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.261 152 G C -0.101 174.599 174.900 -0.333 0.000 0.980 152 G CA -0.229 44.751 45.100 -0.200 0.000 0.632 152 G HN 0.441 nan 8.290 nan 0.000 0.533 153 F N 0.834 120.774 119.950 -0.016 0.000 2.411 153 F HA 0.665 5.192 4.527 -0.000 0.000 0.324 153 F C 1.231 177.030 175.800 -0.002 0.000 1.086 153 F CA 0.029 58.019 58.000 -0.017 0.000 1.028 153 F CB 1.100 40.084 39.000 -0.025 0.000 1.284 153 F HN 0.194 nan 8.300 nan 0.000 0.501 154 G N -1.115 107.803 108.800 0.197 0.000 2.461 154 G HA2 0.458 4.418 3.960 -0.000 0.000 0.329 154 G HA3 0.458 4.418 3.960 -0.000 0.000 0.329 154 G C 0.262 175.225 174.900 0.105 0.000 1.170 154 G CA -0.485 44.683 45.100 0.113 0.000 0.935 154 G HN 1.235 nan 8.290 nan 0.000 0.492 155 G N -0.385 108.459 108.800 0.074 0.000 2.272 155 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.280 155 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.280 155 G C 0.111 175.043 174.900 0.054 0.000 1.067 155 G CA 0.025 45.158 45.100 0.056 0.000 0.902 155 G HN 0.614 nan 8.290 nan 0.000 0.500 156 Q N 0.332 120.172 119.800 0.067 0.000 2.325 156 Q HA 0.586 4.926 4.340 -0.000 0.000 0.262 156 Q C 0.286 176.325 176.000 0.065 0.000 0.968 156 Q CA 0.124 55.964 55.803 0.062 0.000 0.877 156 Q CB 1.842 30.631 28.738 0.085 0.000 1.253 156 Q HN 0.793 nan 8.270 nan 0.000 0.448 157 S N 1.307 117.041 115.700 0.057 0.000 2.566 157 S HA 0.563 5.033 4.470 -0.000 0.000 0.298 157 S C -0.212 174.451 174.600 0.105 0.000 1.083 157 S CA -0.833 57.420 58.200 0.088 0.000 0.978 157 S CB 1.115 64.361 63.200 0.077 0.000 1.073 157 S HN 0.490 nan 8.310 nan 0.000 0.491 158 F N 1.871 121.817 119.950 -0.006 0.000 2.579 158 F HA 0.106 4.633 4.527 -0.000 0.000 0.397 158 F C 0.039 175.828 175.800 -0.019 0.000 1.027 158 F CA -0.098 57.891 58.000 -0.018 0.000 1.217 158 F CB -0.068 38.911 39.000 -0.036 0.000 0.986 158 F HN 0.448 nan 8.300 nan 0.000 0.551 159 I N 7.072 127.259 120.570 -0.639 0.000 2.281 159 I HA 0.041 4.211 4.170 -0.000 0.000 0.293 159 I C 1.104 176.882 176.117 -0.563 0.000 1.085 159 I CA -0.268 60.769 61.300 -0.438 0.000 1.257 159 I CB 1.055 38.863 38.000 -0.320 0.000 1.430 159 I HN 0.672 nan 8.210 nan 0.000 0.489 160 E N 3.294 123.395 120.200 -0.166 0.000 2.114 160 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 160 E C 2.175 178.757 176.600 -0.030 0.000 1.008 160 E CA 2.200 58.623 56.400 0.038 0.000 0.810 160 E CB 0.083 29.840 29.700 0.095 0.000 0.739 160 E HN 0.754 nan 8.360 nan 0.000 0.456 161 S N -0.302 115.353 115.700 -0.075 0.000 2.465 161 S HA -0.207 4.263 4.470 -0.000 0.000 0.241 161 S C 1.641 176.198 174.600 -0.071 0.000 1.000 161 S CA 0.894 59.060 58.200 -0.057 0.000 0.964 161 S CB -0.252 62.913 63.200 -0.059 0.000 0.763 161 S HN 0.185 nan 8.310 nan 0.000 0.512 162 Q N 0.881 120.594 119.800 -0.145 0.000 2.297 162 Q HA 0.129 4.469 4.340 -0.000 0.000 0.204 162 Q C 2.375 178.351 176.000 -0.039 0.000 0.962 162 Q CA 0.816 56.541 55.803 -0.129 0.000 0.879 162 Q CB -0.831 27.760 28.738 -0.246 0.000 0.947 162 Q HN 0.587 nan 8.270 nan 0.000 0.462 163 V N 1.514 121.441 119.914 0.022 0.000 2.407 163 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 163 V C 2.442 178.559 176.094 0.038 0.000 1.055 163 V CA 1.855 64.204 62.300 0.081 0.000 1.049 163 V CB -0.530 31.366 31.823 0.121 0.000 0.662 163 V HN 0.351 nan 8.190 nan 0.000 0.455 164 K N 0.486 120.898 120.400 0.021 0.000 2.097 164 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 164 K C 2.306 178.909 176.600 0.006 0.000 1.050 164 K CA 1.710 58.004 56.287 0.013 0.000 0.938 164 K CB -0.142 32.363 32.500 0.007 0.000 0.718 164 K HN 0.384 nan 8.250 nan 0.000 0.442 165 K N 0.801 121.200 120.400 -0.003 0.000 2.057 165 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 165 K C 2.119 178.720 176.600 0.001 0.000 1.049 165 K CA 1.381 57.665 56.287 -0.005 0.000 0.931 165 K CB -0.092 32.399 32.500 -0.016 0.000 0.714 165 K HN 0.165 nan 8.250 nan 0.000 0.440 166 I N 0.997 121.571 120.570 0.008 0.000 2.179 166 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 166 I C 2.381 178.505 176.117 0.013 0.000 1.088 166 I CA 1.572 62.880 61.300 0.014 0.000 1.357 166 I CB -0.361 37.655 38.000 0.027 0.000 1.051 166 I HN 0.259 nan 8.210 nan 0.000 0.409 167 S N -0.031 115.678 115.700 0.015 0.000 2.406 167 S HA -0.153 4.317 4.470 -0.000 0.000 0.228 167 S C 1.527 176.131 174.600 0.006 0.000 1.020 167 S CA 1.125 59.332 58.200 0.012 0.000 0.965 167 S CB -0.429 62.780 63.200 0.016 0.000 0.798 167 S HN 0.341 nan 8.310 nan 0.000 0.488 168 D N 1.428 121.831 120.400 0.005 0.000 2.178 168 D HA 0.031 4.671 4.640 -0.000 0.000 0.202 168 D C 1.771 178.070 176.300 -0.002 0.000 0.974 168 D CA 0.526 54.527 54.000 0.001 0.000 0.841 168 D CB -0.414 40.387 40.800 0.001 0.000 0.953 168 D HN 0.321 nan 8.370 nan 0.000 0.478 169 L N 0.616 121.839 121.223 -0.000 0.000 2.017 169 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 169 L C 2.059 178.926 176.870 -0.004 0.000 1.073 169 L CA 1.612 56.451 54.840 -0.002 0.000 0.745 169 L CB -0.277 41.783 42.059 0.002 0.000 0.894 169 L HN -0.178 nan 8.230 nan 0.000 0.432 170 R N 0.343 120.842 120.500 -0.002 0.000 2.083 170 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 170 R C 2.302 178.597 176.300 -0.010 0.000 1.137 170 R CA 1.652 57.749 56.100 -0.005 0.000 0.951 170 R CB -0.567 29.731 30.300 -0.002 0.000 0.851 170 R HN 0.463 nan 8.270 nan 0.000 0.434 171 K N 0.031 120.427 120.400 -0.007 0.000 2.032 171 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 171 K C 2.215 178.807 176.600 -0.013 0.000 1.048 171 K CA 1.525 57.807 56.287 -0.009 0.000 0.927 171 K CB -0.240 32.257 32.500 -0.006 0.000 0.712 171 K HN 0.166 nan 8.250 nan 0.000 0.441 172 I N 0.671 121.232 120.570 -0.014 0.000 2.286 172 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 172 I C 2.435 178.537 176.117 -0.025 0.000 1.115 172 I CA 0.905 62.193 61.300 -0.021 0.000 1.392 172 I CB -0.387 37.600 38.000 -0.023 0.000 1.065 172 I HN 0.288 nan 8.210 nan 0.000 0.418 173 C N 0.696 119.983 119.300 -0.022 0.000 2.446 173 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 173 C C 3.217 178.191 174.990 -0.027 0.000 1.275 173 C CA 0.852 59.855 59.018 -0.026 0.000 1.727 173 C CB -1.160 26.566 27.740 -0.024 0.000 2.010 173 C HN 0.597 nan 8.230 nan 0.000 0.486 174 A N 0.886 123.692 122.820 -0.023 0.000 1.877 174 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 174 A C 1.981 179.553 177.584 -0.021 0.000 1.186 174 A CA 1.852 53.876 52.037 -0.022 0.000 0.620 174 A CB -0.600 18.390 19.000 -0.018 0.000 0.822 174 A HN 0.727 nan 8.150 nan 0.000 0.443 175 E N -0.697 119.491 120.200 -0.020 0.000 2.150 175 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 175 E C 2.050 178.636 176.600 -0.023 0.000 0.985 175 E CA 0.763 57.151 56.400 -0.020 0.000 0.814 175 E CB -0.112 29.576 29.700 -0.019 0.000 0.752 175 E HN 0.421 nan 8.360 nan 0.000 0.466 176 R N -0.351 120.132 120.500 -0.028 0.000 2.276 176 R HA 0.051 4.391 4.340 -0.000 0.000 0.196 176 R C 1.120 177.404 176.300 -0.027 0.000 0.961 176 R CA 0.768 56.849 56.100 -0.032 0.000 1.024 176 R CB 0.455 30.729 30.300 -0.043 0.000 0.940 176 R HN 0.285 nan 8.270 nan 0.000 0.480 177 G N 1.635 110.419 108.800 -0.026 0.000 2.160 177 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 177 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 177 G C -0.052 174.831 174.900 -0.028 0.000 1.022 177 G CA -0.028 45.057 45.100 -0.025 0.000 0.741 177 G HN 0.159 nan 8.290 nan 0.000 0.508 178 L N -0.714 120.491 121.223 -0.031 0.000 2.334 178 L HA 0.708 5.048 4.340 -0.000 0.000 0.272 178 L C 0.518 177.362 176.870 -0.043 0.000 1.020 178 L CA -1.092 53.728 54.840 -0.033 0.000 0.812 178 L CB 1.887 43.930 42.059 -0.028 0.000 1.264 178 L HN 0.103 nan 8.230 nan 0.000 0.439 179 N N 1.360 120.026 118.700 -0.056 0.000 2.651 179 N HA 0.243 4.983 4.740 -0.000 0.000 0.277 179 N C -2.691 172.747 175.510 -0.119 0.000 1.787 179 N CA -1.061 51.936 53.050 -0.088 0.000 0.818 179 N CB 0.857 39.279 38.487 -0.108 0.000 1.316 179 N HN 0.254 nan 8.380 nan 0.000 0.503 180 P HA 0.201 nan 4.420 nan 0.000 0.276 180 P C -0.191 177.110 177.300 0.002 0.000 1.252 180 P CA -0.255 62.837 63.100 -0.013 0.000 0.802 180 P CB 0.866 32.595 31.700 0.048 0.000 1.035 181 W N 0.564 121.903 121.300 0.065 0.000 2.181 181 W HA 0.251 4.911 4.660 -0.000 0.000 0.335 181 W C 0.508 177.053 176.519 0.043 0.000 1.310 181 W CA 0.057 57.451 57.345 0.081 0.000 1.226 181 W CB 0.005 29.573 29.460 0.180 0.000 1.155 181 W HN 0.106 nan 8.180 nan 0.000 0.565 182 I N 2.942 123.672 120.570 0.266 0.000 2.390 182 I HA 0.149 4.319 4.170 -0.000 0.000 0.283 182 I C -0.068 176.120 176.117 0.119 0.000 1.016 182 I CA -0.706 60.678 61.300 0.139 0.000 1.151 182 I CB 0.971 39.014 38.000 0.073 0.000 1.293 182 I HN 0.420 nan 8.210 nan 0.000 0.458 183 E N 5.541 125.791 120.200 0.085 0.000 2.214 183 E HA 0.659 5.009 4.350 -0.000 0.000 0.274 183 E C -1.465 175.122 176.600 -0.021 0.000 0.977 183 E CA -0.639 55.771 56.400 0.017 0.000 0.827 183 E CB 2.105 31.813 29.700 0.014 0.000 1.130 183 E HN 0.294 nan 8.360 nan 0.000 0.394 184 V N 2.971 122.858 119.914 -0.044 0.000 2.709 184 V HA 0.360 4.480 4.120 -0.000 0.000 0.308 184 V C -1.023 175.040 176.094 -0.052 0.000 1.062 184 V CA -0.794 61.491 62.300 -0.024 0.000 0.901 184 V CB 2.008 33.848 31.823 0.029 0.000 1.003 184 V HN 0.731 nan 8.190 nan 0.000 0.425 185 D N 2.317 122.700 120.400 -0.029 0.000 2.936 185 D HA 0.675 5.315 4.640 -0.000 0.000 0.238 185 D C -0.301 176.026 176.300 0.045 0.000 1.248 185 D CA 0.388 54.374 54.000 -0.023 0.000 0.903 185 D CB 1.858 42.624 40.800 -0.057 0.000 1.544 185 D HN 1.044 nan 8.370 nan 0.000 0.543 186 G N 1.863 110.710 108.800 0.079 0.000 2.486 186 G HA2 0.499 4.459 3.960 -0.000 0.000 0.220 186 G HA3 0.499 4.459 3.960 -0.000 0.000 0.220 186 G C 0.622 175.635 174.900 0.188 0.000 1.313 186 G CA 0.074 45.238 45.100 0.107 0.000 1.187 186 G HN 1.328 nan 8.290 nan 0.000 0.599 187 G N -0.700 108.190 108.800 0.151 0.000 2.249 187 G HA2 0.022 3.982 3.960 -0.000 0.000 0.273 187 G HA3 0.022 3.982 3.960 -0.000 0.000 0.273 187 G C 0.474 175.455 174.900 0.135 0.000 1.036 187 G CA 0.599 45.797 45.100 0.163 0.000 0.824 187 G HN 1.720 nan 8.290 nan 0.000 0.504 188 V N 0.296 120.259 119.914 0.082 0.000 2.406 188 V HA 0.769 4.889 4.120 -0.000 0.000 0.272 188 V C 0.983 177.047 176.094 -0.051 0.000 1.043 188 V CA 0.502 62.788 62.300 -0.025 0.000 0.915 188 V CB 1.310 33.127 31.823 -0.011 0.000 0.988 188 V HN 0.823 nan 8.190 nan 0.000 0.466 189 G N 4.978 113.724 108.800 -0.091 0.000 2.798 189 G HA2 0.584 4.544 3.960 -0.000 0.000 0.286 189 G HA3 0.584 4.544 3.960 -0.000 0.000 0.286 189 G C -2.160 172.699 174.900 -0.068 0.000 1.389 189 G CA -0.894 44.168 45.100 -0.062 0.000 0.894 189 G HN 0.415 nan 8.290 nan 0.000 0.488 190 P HA -0.094 nan 4.420 nan 0.000 0.222 190 P C 1.204 178.509 177.300 0.009 0.000 1.147 190 P CA 1.011 64.100 63.100 -0.018 0.000 0.790 190 P CB 0.283 31.976 31.700 -0.011 0.000 0.780 191 K N 0.659 121.059 120.400 0.000 0.000 2.426 191 K HA -0.010 4.310 4.320 -0.000 0.000 0.193 191 K C 0.794 177.421 176.600 0.044 0.000 1.028 191 K CA 0.877 57.188 56.287 0.040 0.000 1.047 191 K CB -0.798 31.715 32.500 0.021 0.000 0.821 191 K HN 0.235 nan 8.250 nan 0.000 0.513 192 N N -0.638 117.989 118.700 -0.122 0.000 2.036 192 N HA 0.151 4.891 4.740 -0.000 0.000 0.228 192 N C 1.093 176.253 175.510 -0.584 0.000 1.368 192 N CA 0.369 53.158 53.050 -0.436 0.000 0.846 192 N CB 0.163 38.345 38.487 -0.507 0.000 1.145 192 N HN 0.041 nan 8.380 nan 0.000 0.502 193 A N 0.984 123.632 122.820 -0.285 0.000 2.019 193 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 193 A C 1.854 179.324 177.584 -0.190 0.000 1.164 193 A CA 1.394 53.300 52.037 -0.219 0.000 0.644 193 A CB -1.182 17.759 19.000 -0.098 0.000 0.805 193 A HN 0.506 nan 8.150 nan 0.000 0.449 194 Y N -0.088 120.151 120.300 -0.101 0.000 2.193 194 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 194 Y C 1.880 177.740 175.900 -0.066 0.000 1.166 194 Y CA 1.487 59.544 58.100 -0.071 0.000 1.181 194 Y CB -0.702 37.721 38.460 -0.061 0.000 0.976 194 Y HN 0.193 nan 8.280 nan 0.000 0.520 195 K N 0.757 120.737 120.400 -0.699 0.000 2.020 195 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 195 K C 2.193 178.708 176.600 -0.141 0.000 1.050 195 K CA 2.522 58.553 56.287 -0.426 0.000 0.929 195 K CB -0.530 31.611 32.500 -0.598 0.000 0.714 195 K HN 0.484 nan 8.250 nan 0.000 0.443 196 V N -1.310 118.519 119.914 -0.141 0.000 2.788 196 V HA -0.074 4.046 4.120 -0.000 0.000 0.251 196 V C 1.953 178.041 176.094 -0.010 0.000 1.068 196 V CA 1.016 63.304 62.300 -0.020 0.000 1.090 196 V CB -0.558 31.278 31.823 0.021 0.000 0.710 196 V HN 0.184 nan 8.190 nan 0.000 0.467 197 I N 0.889 121.446 120.570 -0.022 0.000 2.179 197 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 197 I C 2.830 178.961 176.117 0.024 0.000 1.088 197 I CA 2.132 63.436 61.300 0.006 0.000 1.357 197 I CB -0.408 37.603 38.000 0.018 0.000 1.051 197 I HN 0.334 nan 8.210 nan 0.000 0.409 198 E N 0.795 121.021 120.200 0.042 0.000 2.204 198 E HA -0.169 4.180 4.350 -0.000 0.000 0.195 198 E C 2.183 178.804 176.600 0.034 0.000 0.990 198 E CA 1.091 57.521 56.400 0.050 0.000 0.821 198 E CB -0.119 29.633 29.700 0.086 0.000 0.750 198 E HN 0.509 nan 8.360 nan 0.000 0.477 199 A N 0.035 122.872 122.820 0.028 0.000 2.119 199 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 199 A C 1.784 179.380 177.584 0.020 0.000 1.152 199 A CA 1.139 53.192 52.037 0.026 0.000 0.708 199 A CB 0.047 19.067 19.000 0.032 0.000 0.805 199 A HN 0.359 nan 8.150 nan 0.000 0.460 200 G N -2.803 106.008 108.800 0.018 0.000 2.273 200 G HA2 0.252 4.212 3.960 -0.000 0.000 0.162 200 G HA3 0.252 4.212 3.960 -0.000 0.000 0.162 200 G C 0.245 175.156 174.900 0.018 0.000 1.006 200 G CA -0.008 45.100 45.100 0.013 0.000 0.704 200 G HN 1.335 nan 8.290 nan 0.000 0.487 201 A N 0.751 123.584 122.820 0.022 0.000 2.409 201 A HA 0.603 4.923 4.320 -0.000 0.000 0.262 201 A C 1.048 178.651 177.584 0.031 0.000 1.113 201 A CA 0.573 52.627 52.037 0.029 0.000 0.790 201 A CB 0.261 19.273 19.000 0.019 0.000 1.046 201 A HN 0.823 nan 8.150 nan 0.000 0.496 202 N N 0.973 119.714 118.700 0.069 0.000 2.184 202 N HA 0.345 5.085 4.740 -0.000 0.000 0.206 202 N C -0.214 175.338 175.510 0.071 0.000 1.151 202 N CA 0.599 53.706 53.050 0.095 0.000 0.878 202 N CB 0.635 39.203 38.487 0.135 0.000 1.014 202 N HN 0.649 nan 8.380 nan 0.000 0.512 203 A N 0.863 123.678 122.820 -0.008 0.000 2.375 203 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 203 A C -1.293 176.179 177.584 -0.186 0.000 1.066 203 A CA -0.679 51.219 52.037 -0.231 0.000 0.722 203 A CB 0.866 19.672 19.000 -0.323 0.000 1.206 203 A HN 0.171 nan 8.150 nan 0.000 0.435 204 L N 2.880 123.965 121.223 -0.230 0.000 2.341 204 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 204 L C -0.661 176.091 176.870 -0.197 0.000 1.005 204 L CA -1.083 53.656 54.840 -0.168 0.000 0.818 204 L CB 1.952 43.935 42.059 -0.127 0.000 1.259 204 L HN 0.399 nan 8.230 nan 0.000 0.418 205 V N 2.356 122.158 119.914 -0.186 0.000 2.427 205 V HA 0.780 4.900 4.120 -0.000 0.000 0.286 205 V C 0.188 176.218 176.094 -0.106 0.000 1.034 205 V CA -0.317 61.858 62.300 -0.209 0.000 0.893 205 V CB 1.445 33.034 31.823 -0.390 0.000 0.982 205 V HN 0.879 nan 8.190 nan 0.000 0.452 206 A N 3.266 126.042 122.820 -0.072 0.000 2.422 206 A HA 0.860 5.180 4.320 -0.000 0.000 0.302 206 A C 0.409 178.005 177.584 0.021 0.000 1.041 206 A CA 0.153 52.170 52.037 -0.033 0.000 0.708 206 A CB 1.931 20.890 19.000 -0.069 0.000 1.257 206 A HN 0.880 nan 8.150 nan 0.000 0.414 207 G N 0.248 109.093 108.800 0.075 0.000 2.534 207 G HA2 0.261 4.221 3.960 -0.000 0.000 0.220 207 G HA3 0.261 4.221 3.960 -0.000 0.000 0.220 207 G C 1.598 176.605 174.900 0.178 0.000 1.699 207 G CA 1.118 46.323 45.100 0.175 0.000 0.769 207 G HN 1.318 nan 8.290 nan 0.000 0.632 208 S N 1.474 117.254 115.700 0.134 0.000 2.400 208 S HA 0.025 4.495 4.470 -0.000 0.000 0.232 208 S C 2.525 177.172 174.600 0.078 0.000 1.025 208 S CA 1.659 59.932 58.200 0.122 0.000 0.993 208 S CB -0.531 62.727 63.200 0.095 0.000 0.808 208 S HN 0.705 nan 8.310 nan 0.000 0.478 209 A N 1.372 124.215 122.820 0.037 0.000 1.978 209 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 209 A C 2.456 180.017 177.584 -0.038 0.000 1.170 209 A CA 1.770 53.809 52.037 0.002 0.000 0.636 209 A CB -0.851 18.138 19.000 -0.017 0.000 0.810 209 A HN 1.008 nan 8.150 nan 0.000 0.448 210 V N -3.914 115.931 119.914 -0.116 0.000 2.788 210 V HA 0.134 4.254 4.120 -0.000 0.000 0.241 210 V C 2.025 177.884 176.094 -0.391 0.000 1.083 210 V CA 1.083 63.210 62.300 -0.288 0.000 1.103 210 V CB -0.708 30.826 31.823 -0.482 0.000 0.800 210 V HN 0.276 nan 8.190 nan 0.000 0.476 211 F N 2.671 122.512 119.950 -0.182 0.000 2.259 211 F HA 0.287 4.814 4.527 -0.000 0.000 0.298 211 F C 2.437 178.296 175.800 0.097 0.000 1.088 211 F CA 1.609 59.523 58.000 -0.143 0.000 1.358 211 F CB -0.873 38.059 39.000 -0.113 0.000 1.040 211 F HN 0.349 nan 8.300 nan 0.000 0.505 212 G N -0.643 108.295 108.800 0.230 0.000 3.088 212 G HA2 0.343 4.303 3.960 -0.000 0.000 0.212 212 G HA3 0.343 4.303 3.960 -0.000 0.000 0.212 212 G C 0.426 175.418 174.900 0.154 0.000 1.173 212 G CA 0.392 45.601 45.100 0.182 0.000 0.779 212 G HN 0.362 nan 8.290 nan 0.000 0.540 213 A N 0.893 123.818 122.820 0.176 0.000 2.293 213 A HA 0.677 4.997 4.320 -0.000 0.000 0.302 213 A C -0.346 177.329 177.584 0.151 0.000 1.119 213 A CA -1.259 50.862 52.037 0.140 0.000 0.823 213 A CB 1.302 20.368 19.000 0.110 0.000 1.097 213 A HN 0.077 nan 8.150 nan 0.000 0.491 214 P HA -0.096 nan 4.420 nan 0.000 0.215 214 P C -0.065 177.219 177.300 -0.027 0.000 1.157 214 P CA 1.205 64.317 63.100 0.021 0.000 0.868 214 P CB 0.172 31.880 31.700 0.013 0.000 0.788 215 D N -1.958 118.448 120.400 0.011 0.000 2.502 215 D HA 0.072 4.712 4.640 -0.000 0.000 0.249 215 D C 0.575 176.943 176.300 0.113 0.000 1.092 215 D CA -0.705 53.286 54.000 -0.014 0.000 0.839 215 D CB 1.241 42.034 40.800 -0.011 0.000 1.264 215 D HN -0.192 nan 8.370 nan 0.000 0.511 216 Y N 2.282 122.553 120.300 -0.049 0.000 2.133 216 Y HA -0.089 4.461 4.550 -0.000 0.000 0.287 216 Y C 2.468 178.320 175.900 -0.081 0.000 1.134 216 Y CA 1.168 59.214 58.100 -0.091 0.000 1.133 216 Y CB -1.175 37.220 38.460 -0.108 0.000 0.987 216 Y HN 0.590 nan 8.280 nan 0.000 0.502 217 A N 0.022 122.910 122.820 0.113 0.000 1.978 217 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 217 A C 2.173 179.771 177.584 0.023 0.000 1.170 217 A CA 1.825 53.890 52.037 0.047 0.000 0.636 217 A CB -0.651 18.368 19.000 0.032 0.000 0.810 217 A HN 0.528 nan 8.150 nan 0.000 0.448 218 E N -0.466 119.750 120.200 0.026 0.000 2.047 218 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 218 E C 2.380 178.983 176.600 0.006 0.000 0.987 218 E CA 0.841 57.249 56.400 0.013 0.000 0.799 218 E CB -0.257 29.451 29.700 0.013 0.000 0.752 218 E HN 0.611 nan 8.360 nan 0.000 0.449 219 A N 1.183 124.011 122.820 0.013 0.000 1.902 219 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 219 A C 2.156 179.717 177.584 -0.039 0.000 1.181 219 A CA 1.124 53.155 52.037 -0.010 0.000 0.623 219 A CB -0.607 18.388 19.000 -0.009 0.000 0.818 219 A HN 0.151 nan 8.150 nan 0.000 0.443 220 I N -0.838 119.703 120.570 -0.048 0.000 2.179 220 I HA -0.247 3.922 4.170 -0.000 0.000 0.242 220 I C 2.601 178.691 176.117 -0.045 0.000 1.088 220 I CA 1.792 63.051 61.300 -0.067 0.000 1.357 220 I CB -0.277 37.681 38.000 -0.070 0.000 1.051 220 I HN 0.343 nan 8.210 nan 0.000 0.409 221 K N 0.962 121.347 120.400 -0.025 0.000 2.097 221 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 221 K C 2.066 178.656 176.600 -0.016 0.000 1.050 221 K CA 1.327 57.604 56.287 -0.017 0.000 0.938 221 K CB -0.252 32.244 32.500 -0.007 0.000 0.718 221 K HN 0.383 nan 8.250 nan 0.000 0.442 222 G N 0.883 109.674 108.800 -0.015 0.000 2.471 222 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 222 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 222 G C 1.383 176.274 174.900 -0.014 0.000 1.125 222 G CA 0.427 45.520 45.100 -0.011 0.000 0.775 222 G HN 0.211 nan 8.290 nan 0.000 0.548 223 I N 0.625 121.178 120.570 -0.029 0.000 2.339 223 I HA -0.058 4.112 4.170 -0.000 0.000 0.245 223 I C 2.705 178.801 176.117 -0.035 0.000 1.096 223 I CA 1.128 62.404 61.300 -0.040 0.000 1.408 223 I CB -0.006 37.955 38.000 -0.065 0.000 1.092 223 I HN 0.200 nan 8.210 nan 0.000 0.423 224 K N 0.319 120.697 120.400 -0.036 0.000 2.288 224 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 224 K C 1.373 177.967 176.600 -0.011 0.000 1.048 224 K CA 1.564 57.834 56.287 -0.029 0.000 0.956 224 K CB -0.527 31.953 32.500 -0.032 0.000 0.746 224 K HN 0.352 nan 8.250 nan 0.000 0.461 225 T N -1.660 112.890 114.554 -0.007 0.000 3.176 225 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 225 T C 0.374 175.079 174.700 0.007 0.000 1.021 225 T CA -0.623 61.476 62.100 -0.001 0.000 0.905 225 T CB 0.282 69.147 68.868 -0.005 0.000 1.057 225 T HN 0.080 nan 8.240 nan 0.000 0.558 226 S N 1.586 117.299 115.700 0.022 0.000 2.525 226 S HA 0.298 4.768 4.470 -0.000 0.000 0.285 226 S C -0.259 174.386 174.600 0.075 0.000 1.283 226 S CA -0.228 58.008 58.200 0.059 0.000 1.072 226 S CB -0.007 63.246 63.200 0.088 0.000 0.867 226 S HN 0.548 nan 8.310 nan 0.000 0.492 227 K N 2.865 123.268 120.400 0.006 0.000 2.385 227 K HA 0.327 4.647 4.320 -0.000 0.000 0.248 227 K C -0.446 175.929 176.600 -0.375 0.000 0.955 227 K CA -1.019 55.213 56.287 -0.091 0.000 0.816 227 K CB 1.522 33.972 32.500 -0.084 0.000 1.250 227 K HN 0.656 nan 8.250 nan 0.000 0.434 228 R N 3.182 123.320 120.500 -0.603 0.000 2.504 228 R HA -0.024 4.316 4.340 -0.000 0.000 0.291 228 R C -1.275 174.705 176.300 -0.534 0.000 0.974 228 R CA -0.704 54.793 56.100 -1.005 0.000 1.077 228 R CB 0.367 30.320 30.300 -0.578 0.000 0.926 228 R HN 0.370 nan 8.270 nan 0.000 0.407 229 P HA -0.116 nan 4.420 nan 0.000 0.223 229 P C -0.254 176.954 177.300 -0.154 0.000 1.144 229 P CA 1.199 64.166 63.100 -0.223 0.000 0.783 229 P CB 0.397 32.012 31.700 -0.143 0.000 0.771 230 E N 0.000 120.099 120.200 -0.169 0.000 2.725 230 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 230 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 230 E CB 0.000 29.658 29.700 -0.071 0.000 0.812 230 E HN 0.000 nan 8.360 nan 0.000 0.440