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 1eix_1_A DATA FIRST_RESID 12 DATA SEQUENCE VTNSPVVVAL DYHNRDDALA FVDKIDPRDC RLKVGKEMFT LFGPQFVREL DATA SEQUENCE QQRGFDIFLD LKFHDIPNTA AHAVAAAADL GVWMVNVHAS GGARMMTAAR DATA SEQUENCE EALVPFGKDA PLLIAVTVLT SMEASDLVDL GMTLSPADYA ERLAALTQKC DATA SEQUENCE GLDGVVCSAQ EAVRFKQVFG QEFKLVTPGI RPQGSEAGDQ RRIMTPEQAL DATA SEQUENCE SAGVDYMVIG RPVTQSVDPA QTLKAINASL Q 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.021 176.094 -0.122 0.000 1.182 12 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 12 V CB 0.000 31.787 31.823 -0.059 0.000 1.184 13 T N -0.386 114.101 114.554 -0.111 0.000 2.883 13 T HA 0.519 4.869 4.350 0.000 0.000 0.296 13 T C -0.119 174.551 174.700 -0.049 0.000 1.117 13 T CA -0.212 61.832 62.100 -0.092 0.000 1.006 13 T CB 2.084 70.886 68.868 -0.111 0.000 1.191 13 T HN 0.674 nan 8.240 nan 0.000 0.508 14 N N 0.421 119.099 118.700 -0.036 0.000 2.368 14 N HA 0.109 4.849 4.740 0.000 0.000 0.178 14 N C 0.601 176.102 175.510 -0.014 0.000 1.076 14 N CA 0.058 53.095 53.050 -0.023 0.000 0.889 14 N CB 0.728 39.202 38.487 -0.022 0.000 1.040 14 N HN 0.654 nan 8.380 nan 0.000 0.463 15 S N 2.416 118.114 115.700 -0.003 0.000 2.549 15 S HA 0.155 4.625 4.470 0.000 0.000 0.279 15 S C -1.638 172.982 174.600 0.034 0.000 1.321 15 S CA -1.055 57.154 58.200 0.015 0.000 1.054 15 S CB 1.137 64.356 63.200 0.032 0.000 0.899 15 S HN 0.115 nan 8.310 nan 0.000 0.497 16 P HA 0.125 nan 4.420 nan 0.000 0.253 16 P C -0.332 177.059 177.300 0.152 0.000 1.260 16 P CA -0.001 63.112 63.100 0.021 0.000 0.800 16 P CB -0.025 31.631 31.700 -0.073 0.000 1.162 17 V N 1.148 121.140 119.914 0.130 0.000 2.530 17 V HA 0.133 4.253 4.120 0.000 0.000 0.282 17 V C 0.501 176.699 176.094 0.173 0.000 1.048 17 V CA -0.273 62.115 62.300 0.147 0.000 0.997 17 V CB 1.804 33.697 31.823 0.116 0.000 0.987 17 V HN -0.176 nan 8.190 nan 0.000 0.477 18 V N 5.917 125.949 119.914 0.196 0.000 2.376 18 V HA 0.313 4.433 4.120 0.000 0.000 0.287 18 V C -0.069 176.139 176.094 0.191 0.000 1.015 18 V CA -0.590 61.830 62.300 0.201 0.000 0.834 18 V CB 1.819 33.799 31.823 0.263 0.000 1.001 18 V HN 0.620 nan 8.190 nan 0.000 0.428 19 V N 4.485 124.514 119.914 0.193 0.000 2.488 19 V HA 0.453 4.573 4.120 0.000 0.000 0.277 19 V C 0.900 177.093 176.094 0.165 0.000 1.046 19 V CA -0.269 62.141 62.300 0.184 0.000 0.986 19 V CB 1.502 33.491 31.823 0.277 0.000 0.989 19 V HN 0.964 nan 8.190 nan 0.000 0.475 20 A N 6.933 129.818 122.820 0.107 0.000 2.410 20 A HA 0.465 4.785 4.320 0.000 0.000 0.292 20 A C 0.027 177.670 177.584 0.099 0.000 1.232 20 A CA -0.274 51.812 52.037 0.082 0.000 0.893 20 A CB -0.401 18.617 19.000 0.031 0.000 1.131 20 A HN 0.846 nan 8.150 nan 0.000 0.530 21 L N 3.407 124.742 121.223 0.187 0.000 2.401 21 L HA 0.168 4.508 4.340 0.000 0.000 0.283 21 L C -0.503 176.525 176.870 0.264 0.000 1.151 21 L CA -0.160 54.877 54.840 0.329 0.000 0.942 21 L CB 0.109 42.418 42.059 0.415 0.000 1.283 21 L HN 0.551 nan 8.230 nan 0.000 0.442 22 D N 2.634 123.087 120.400 0.089 0.000 2.930 22 D HA 0.230 4.870 4.640 0.000 0.000 0.304 22 D C -0.454 175.801 176.300 -0.075 0.000 1.298 22 D CA -0.042 53.962 54.000 0.007 0.000 0.949 22 D CB 0.225 40.986 40.800 -0.066 0.000 1.013 22 D HN 0.148 nan 8.370 nan 0.000 0.510 23 Y N -0.826 119.507 120.300 0.056 0.000 2.519 23 Y HA 0.283 4.833 4.550 0.000 0.000 0.324 23 Y C 1.415 177.384 175.900 0.115 0.000 1.214 23 Y CA -0.782 57.362 58.100 0.074 0.000 1.260 23 Y CB 1.000 39.492 38.460 0.052 0.000 1.311 23 Y HN 0.091 nan 8.280 nan 0.000 0.505 24 H N -0.456 118.740 119.070 0.211 0.000 2.594 24 H HA 0.251 4.807 4.556 0.000 0.000 0.279 24 H C -0.765 174.706 175.328 0.238 0.000 1.042 24 H CA -0.096 56.038 56.048 0.143 0.000 1.177 24 H CB 0.222 30.021 29.762 0.061 0.000 1.524 24 H HN 0.564 nan 8.280 nan 0.000 0.537 25 N N -0.452 118.430 118.700 0.302 0.000 2.249 25 N HA 0.188 4.928 4.740 0.000 0.000 0.296 25 N C 0.685 176.108 175.510 -0.146 0.000 1.051 25 N CA -0.634 52.519 53.050 0.170 0.000 0.815 25 N CB 1.451 40.002 38.487 0.107 0.000 1.487 25 N HN -0.002 nan 8.380 nan 0.000 0.475 26 R N 1.603 121.766 120.500 -0.561 0.000 2.061 26 R HA -0.063 4.277 4.340 0.000 0.000 0.230 26 R C 0.173 176.251 176.300 -0.371 0.000 1.140 26 R CA 1.615 57.200 56.100 -0.858 0.000 0.940 26 R CB -0.141 29.532 30.300 -1.045 0.000 0.839 26 R HN 0.671 nan 8.270 nan 0.000 0.429 27 D N 0.474 120.727 120.400 -0.245 0.000 2.221 27 D HA -0.164 4.476 4.640 0.000 0.000 0.204 27 D C 1.349 177.560 176.300 -0.148 0.000 0.982 27 D CA 1.132 55.043 54.000 -0.147 0.000 0.857 27 D CB -0.308 40.436 40.800 -0.094 0.000 0.934 27 D HN 0.287 nan 8.370 nan 0.000 0.475 28 D N -0.042 120.257 120.400 -0.167 0.000 2.219 28 D HA -0.023 4.617 4.640 0.000 0.000 0.205 28 D C 1.879 177.845 176.300 -0.558 0.000 0.970 28 D CA 0.971 54.856 54.000 -0.191 0.000 0.851 28 D CB 0.124 40.919 40.800 -0.009 0.000 0.943 28 D HN 0.110 nan 8.370 nan 0.000 0.488 29 A N -0.065 122.381 122.820 -0.623 0.000 1.878 29 A HA 0.041 4.361 4.320 0.000 0.000 0.213 29 A C 2.297 179.752 177.584 -0.215 0.000 1.192 29 A CA 0.501 52.124 52.037 -0.690 0.000 0.619 29 A CB -0.663 18.183 19.000 -0.257 0.000 0.837 29 A HN 0.278 nan 8.150 nan 0.000 0.446 30 L N -0.393 120.757 121.223 -0.122 0.000 2.362 30 L HA -0.138 4.202 4.340 0.000 0.000 0.219 30 L C 2.885 179.701 176.870 -0.090 0.000 1.134 30 L CA 0.708 55.494 54.840 -0.090 0.000 0.807 30 L CB -0.523 41.499 42.059 -0.061 0.000 0.927 30 L HN 0.453 nan 8.230 nan 0.000 0.447 31 A N 0.154 122.927 122.820 -0.079 0.000 1.930 31 A HA -0.228 4.092 4.320 0.000 0.000 0.217 31 A C 2.109 179.704 177.584 0.017 0.000 1.175 31 A CA 1.258 53.276 52.037 -0.031 0.000 0.627 31 A CB -0.538 18.451 19.000 -0.018 0.000 0.815 31 A HN 0.419 nan 8.150 nan 0.000 0.443 32 F N 0.737 120.611 119.950 -0.125 0.000 2.118 32 F HA -0.066 4.461 4.527 0.000 0.000 0.293 32 F C 2.119 177.877 175.800 -0.070 0.000 1.102 32 F CA 1.712 59.671 58.000 -0.069 0.000 1.247 32 F CB -0.614 38.354 39.000 -0.054 0.000 1.017 32 F HN -0.010 nan 8.300 nan 0.000 0.475 33 V N 1.050 120.699 119.914 -0.441 0.000 2.392 33 V HA -0.311 3.809 4.120 0.000 0.000 0.249 33 V C 1.878 177.773 176.094 -0.331 0.000 1.059 33 V CA 2.281 64.227 62.300 -0.589 0.000 1.051 33 V CB -0.855 30.681 31.823 -0.477 0.000 0.658 33 V HN 0.307 nan 8.190 nan 0.000 0.455 34 D N -0.250 120.038 120.400 -0.187 0.000 2.350 34 D HA -0.086 4.554 4.640 0.000 0.000 0.216 34 D C 2.028 178.282 176.300 -0.076 0.000 0.968 34 D CA 0.844 54.791 54.000 -0.088 0.000 0.894 34 D CB -0.099 40.666 40.800 -0.058 0.000 0.909 34 D HN 0.460 nan 8.370 nan 0.000 0.520 35 K N -0.052 120.274 120.400 -0.124 0.000 2.393 35 K HA 0.171 4.491 4.320 0.000 0.000 0.193 35 K C 1.184 177.728 176.600 -0.092 0.000 1.026 35 K CA 0.081 56.320 56.287 -0.079 0.000 1.064 35 K CB 0.754 33.233 32.500 -0.035 0.000 0.833 35 K HN 0.268 nan 8.250 nan 0.000 0.521 36 I N -3.216 117.261 120.570 -0.154 0.000 3.449 36 I HA 0.434 4.604 4.170 0.000 0.000 0.294 36 I C -0.761 175.393 176.117 0.062 0.000 1.163 36 I CA -1.013 60.240 61.300 -0.079 0.000 1.010 36 I CB 1.457 39.343 38.000 -0.191 0.000 1.307 36 I HN -0.242 nan 8.210 nan 0.000 0.518 37 D N 0.407 120.843 120.400 0.060 0.000 2.732 37 D HA 0.382 5.022 4.640 0.000 0.000 0.229 37 D C -2.401 173.712 176.300 -0.312 0.000 1.152 37 D CA -1.900 52.044 54.000 -0.093 0.000 0.854 37 D CB 2.914 43.649 40.800 -0.108 0.000 1.590 37 D HN 0.190 nan 8.370 nan 0.000 0.468 38 P HA -0.136 nan 4.420 nan 0.000 0.220 38 P C 1.176 178.253 177.300 -0.371 0.000 1.144 38 P CA 1.254 63.790 63.100 -0.941 0.000 0.800 38 P CB 0.048 31.205 31.700 -0.905 0.000 0.772 39 R N -0.935 119.419 120.500 -0.245 0.000 2.200 39 R HA -0.002 4.338 4.340 0.000 0.000 0.208 39 R C 1.191 177.448 176.300 -0.071 0.000 1.033 39 R CA 1.044 57.061 56.100 -0.138 0.000 1.000 39 R CB -0.747 29.487 30.300 -0.110 0.000 0.906 39 R HN 0.076 nan 8.270 nan 0.000 0.462 40 D N 1.157 121.530 120.400 -0.044 0.000 2.144 40 D HA -0.040 4.600 4.640 0.000 0.000 0.200 40 D C 1.125 177.458 176.300 0.055 0.000 0.978 40 D CA 1.441 55.452 54.000 0.019 0.000 0.833 40 D CB 0.200 41.028 40.800 0.046 0.000 0.961 40 D HN 0.482 nan 8.370 nan 0.000 0.470 41 C N -1.995 117.350 119.300 0.075 0.000 3.209 41 C HA 0.600 5.060 4.460 0.000 0.000 0.353 41 C C -0.966 174.092 174.990 0.114 0.000 1.436 41 C CA -1.335 57.743 59.018 0.100 0.000 1.186 41 C CB 1.598 29.433 27.740 0.158 0.000 1.550 41 C HN -0.004 nan 8.230 nan 0.000 0.435 42 R N 0.199 120.744 120.500 0.075 0.000 2.856 42 R HA 0.897 5.237 4.340 0.000 0.000 0.258 42 R C -1.109 175.268 176.300 0.128 0.000 1.066 42 R CA -0.675 55.437 56.100 0.021 0.000 1.045 42 R CB 1.302 31.438 30.300 -0.273 0.000 1.178 42 R HN 0.673 nan 8.270 nan 0.000 0.499 43 L N 0.766 122.064 121.223 0.125 0.000 2.333 43 L HA 0.543 4.883 4.340 0.000 0.000 0.269 43 L C -0.408 176.571 176.870 0.183 0.000 1.010 43 L CA -0.815 54.097 54.840 0.120 0.000 0.818 43 L CB 1.889 43.936 42.059 -0.019 0.000 1.306 43 L HN 0.405 nan 8.230 nan 0.000 0.430 44 K N 1.615 122.117 120.400 0.169 0.000 2.463 44 K HA 0.552 4.872 4.320 0.000 0.000 0.255 44 K C -1.700 174.946 176.600 0.078 0.000 0.942 44 K CA -0.514 55.844 56.287 0.118 0.000 0.814 44 K CB 1.982 34.541 32.500 0.098 0.000 1.122 44 K HN 0.353 nan 8.250 nan 0.000 0.425 45 V N 3.945 123.890 119.914 0.051 0.000 2.328 45 V HA 0.436 4.556 4.120 0.000 0.000 0.278 45 V C 0.685 176.783 176.094 0.008 0.000 1.021 45 V CA -0.480 61.912 62.300 0.153 0.000 0.838 45 V CB 1.028 33.024 31.823 0.287 0.000 0.999 45 V HN 0.945 nan 8.190 nan 0.000 0.447 46 G N 3.405 112.219 108.800 0.023 0.000 2.671 46 G HA2 0.390 4.350 3.960 0.000 0.000 0.275 46 G HA3 0.390 4.350 3.960 0.000 0.000 0.275 46 G C 0.590 175.503 174.900 0.021 0.000 1.368 46 G CA -0.575 44.486 45.100 -0.066 0.000 1.044 46 G HN 0.603 nan 8.290 nan 0.000 0.543 47 K N -0.552 119.837 120.400 -0.019 0.000 2.113 47 K HA -0.143 4.177 4.320 0.000 0.000 0.208 47 K C 2.172 178.801 176.600 0.048 0.000 1.047 47 K CA 1.726 58.032 56.287 0.032 0.000 0.928 47 K CB -0.014 32.491 32.500 0.008 0.000 0.716 47 K HN 0.665 nan 8.250 nan 0.000 0.446 48 E N 1.129 121.341 120.200 0.021 0.000 2.007 48 E HA -0.184 4.166 4.350 0.000 0.000 0.194 48 E C 2.049 178.593 176.600 -0.093 0.000 0.999 48 E CA 1.252 57.639 56.400 -0.022 0.000 0.811 48 E CB 0.011 29.720 29.700 0.015 0.000 0.762 48 E HN 0.201 nan 8.360 nan 0.000 0.450 49 M N -0.324 119.271 119.600 -0.008 0.000 2.374 49 M HA -0.089 4.391 4.480 0.000 0.000 0.264 49 M C 2.016 178.325 176.300 0.014 0.000 1.067 49 M CA 0.918 56.209 55.300 -0.016 0.000 1.103 49 M CB -0.127 32.540 32.600 0.112 0.000 1.402 49 M HN 0.205 nan 8.290 nan 0.000 0.444 50 F N 0.678 120.617 119.950 -0.018 0.000 2.270 50 F HA -0.080 4.447 4.527 0.000 0.000 0.295 50 F C 2.295 178.057 175.800 -0.063 0.000 1.087 50 F CA 1.254 59.267 58.000 0.021 0.000 1.365 50 F CB -0.080 38.946 39.000 0.042 0.000 1.056 50 F HN -0.028 nan 8.300 nan 0.000 0.506 51 T N 1.108 115.669 114.554 0.012 0.000 2.833 51 T HA -0.131 4.219 4.350 0.000 0.000 0.269 51 T C 2.090 176.612 174.700 -0.297 0.000 1.054 51 T CA 1.443 63.492 62.100 -0.085 0.000 1.135 51 T CB -0.293 68.542 68.868 -0.055 0.000 0.869 51 T HN 0.201 nan 8.240 nan 0.000 0.466 52 L N -0.916 119.996 121.223 -0.518 0.000 2.068 52 L HA 0.142 4.482 4.340 0.000 0.000 0.204 52 L C 1.591 177.806 176.870 -1.091 0.000 1.076 52 L CA 1.365 55.621 54.840 -0.973 0.000 0.753 52 L CB -0.159 40.940 42.059 -1.599 0.000 0.910 52 L HN 0.289 nan 8.230 nan 0.000 0.439 53 F N -1.153 118.631 119.950 -0.278 0.000 2.728 53 F HA 0.410 4.937 4.527 0.000 0.000 0.314 53 F C 1.437 177.066 175.800 -0.285 0.000 1.094 53 F CA 0.106 57.955 58.000 -0.251 0.000 1.217 53 F CB 0.109 38.936 39.000 -0.289 0.000 1.056 53 F HN 0.093 nan 8.300 nan 0.000 0.577 54 G N 2.349 110.870 108.800 -0.465 0.000 2.697 54 G HA2 -0.264 3.696 3.960 0.000 0.000 0.240 54 G HA3 -0.264 3.696 3.960 0.000 0.000 0.240 54 G C -1.714 172.769 174.900 -0.693 0.000 1.346 54 G CA -0.221 44.363 45.100 -0.860 0.000 0.887 54 G HN 0.101 nan 8.290 nan 0.000 0.569 55 P HA -0.103 nan 4.420 nan 0.000 0.225 55 P C 1.442 178.809 177.300 0.111 0.000 1.148 55 P CA 1.835 65.007 63.100 0.119 0.000 0.779 55 P CB 0.092 31.918 31.700 0.211 0.000 0.780 56 Q N -0.392 119.445 119.800 0.062 0.000 2.119 56 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 56 Q C 1.900 177.978 176.000 0.130 0.000 0.972 56 Q CA 1.235 57.089 55.803 0.085 0.000 0.847 56 Q CB -1.301 27.477 28.738 0.067 0.000 0.903 56 Q HN 0.123 nan 8.270 nan 0.000 0.433 57 F N -0.471 119.485 119.950 0.010 0.000 2.134 57 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 57 F C 1.749 177.576 175.800 0.046 0.000 1.097 57 F CA 1.203 59.209 58.000 0.010 0.000 1.264 57 F CB -0.423 38.610 39.000 0.055 0.000 1.001 57 F HN -0.041 nan 8.300 nan 0.000 0.479 58 V N 1.028 120.980 119.914 0.063 0.000 2.490 58 V HA -0.276 3.844 4.120 0.000 0.000 0.250 58 V C 2.463 178.532 176.094 -0.043 0.000 1.061 58 V CA 2.102 64.397 62.300 -0.009 0.000 1.064 58 V CB -0.731 31.210 31.823 0.196 0.000 0.670 58 V HN 0.295 nan 8.190 nan 0.000 0.461 59 R N -0.204 120.298 120.500 0.003 0.000 2.115 59 R HA -0.094 4.246 4.340 0.000 0.000 0.226 59 R C 2.278 178.554 176.300 -0.040 0.000 1.100 59 R CA 1.179 57.282 56.100 0.005 0.000 0.980 59 R CB -0.222 30.098 30.300 0.033 0.000 0.875 59 R HN 0.610 nan 8.270 nan 0.000 0.445 60 E N 0.914 121.062 120.200 -0.087 0.000 2.077 60 E HA -0.167 4.183 4.350 0.000 0.000 0.193 60 E C 2.036 178.544 176.600 -0.154 0.000 0.989 60 E CA 1.055 57.389 56.400 -0.110 0.000 0.800 60 E CB -0.065 29.563 29.700 -0.120 0.000 0.746 60 E HN 0.292 nan 8.360 nan 0.000 0.452 61 L N 0.588 121.647 121.223 -0.274 0.000 2.093 61 L HA -0.186 4.154 4.340 0.000 0.000 0.208 61 L C 2.437 179.296 176.870 -0.018 0.000 1.085 61 L CA 1.042 55.744 54.840 -0.231 0.000 0.755 61 L CB -0.341 41.487 42.059 -0.386 0.000 0.904 61 L HN 0.116 nan 8.230 nan 0.000 0.435 62 Q N -0.549 119.240 119.800 -0.017 0.000 2.291 62 Q HA -0.219 4.121 4.340 0.000 0.000 0.205 62 Q C 2.179 178.198 176.000 0.031 0.000 0.970 62 Q CA 0.940 56.764 55.803 0.035 0.000 0.876 62 Q CB 0.052 28.811 28.738 0.034 0.000 0.935 62 Q HN 0.385 nan 8.270 nan 0.000 0.455 63 Q N 0.686 120.494 119.800 0.012 0.000 2.016 63 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 63 Q C 1.623 177.636 176.000 0.022 0.000 0.978 63 Q CA 1.424 57.233 55.803 0.009 0.000 0.833 63 Q CB 0.120 28.855 28.738 -0.004 0.000 0.895 63 Q HN 0.213 nan 8.270 nan 0.000 0.427 64 R N -1.252 119.283 120.500 0.059 0.000 2.293 64 R HA 0.016 4.356 4.340 0.000 0.000 0.219 64 R C 0.874 177.209 176.300 0.058 0.000 1.091 64 R CA 0.783 56.948 56.100 0.108 0.000 1.004 64 R CB -0.014 30.426 30.300 0.234 0.000 0.865 64 R HN 0.427 nan 8.270 nan 0.000 0.469 65 G N -0.194 108.630 108.800 0.041 0.000 2.144 65 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 65 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 65 G C -0.095 174.698 174.900 -0.177 0.000 0.988 65 G CA -0.609 44.434 45.100 -0.094 0.000 0.659 65 G HN 0.147 nan 8.290 nan 0.000 0.522 66 F N 1.377 121.268 119.950 -0.097 0.000 2.371 66 F HA 0.527 5.054 4.527 -0.000 0.000 0.329 66 F C 0.675 176.408 175.800 -0.112 0.000 1.107 66 F CA -0.853 57.078 58.000 -0.115 0.000 1.137 66 F CB 0.795 39.728 39.000 -0.111 0.000 1.214 66 F HN -0.115 nan 8.300 nan 0.000 0.536 67 D N 2.542 122.936 120.400 -0.010 0.000 2.308 67 D HA 0.276 4.916 4.640 0.000 0.000 0.251 67 D C -0.259 176.077 176.300 0.059 0.000 1.127 67 D CA 0.146 54.083 54.000 -0.106 0.000 0.876 67 D CB 1.039 41.451 40.800 -0.647 0.000 1.176 67 D HN 0.059 nan 8.370 nan 0.000 0.446 68 I N 2.692 123.396 120.570 0.224 0.000 2.433 68 I HA 0.209 4.379 4.170 0.000 0.000 0.292 68 I C -0.270 176.120 176.117 0.455 0.000 1.001 68 I CA -0.848 60.614 61.300 0.272 0.000 1.119 68 I CB 1.087 39.183 38.000 0.161 0.000 1.289 68 I HN 0.184 nan 8.210 nan 0.000 0.438 69 F N 8.042 128.136 119.950 0.240 0.000 2.313 69 F HA 0.386 4.913 4.527 0.000 0.000 0.369 69 F C -0.595 175.213 175.800 0.013 0.000 1.109 69 F CA -1.688 56.398 58.000 0.144 0.000 1.132 69 F CB 0.784 39.890 39.000 0.175 0.000 1.291 69 F HN 0.270 nan 8.300 nan 0.000 0.496 70 L N 6.429 127.714 121.223 0.104 0.000 2.407 70 L HA 0.216 4.556 4.340 0.000 0.000 0.282 70 L C -0.428 176.143 176.870 -0.499 0.000 1.110 70 L CA 0.327 55.047 54.840 -0.199 0.000 0.863 70 L CB -0.107 41.842 42.059 -0.183 0.000 1.207 70 L HN 0.568 nan 8.230 nan 0.000 0.454 71 D N 4.905 124.891 120.400 -0.691 0.000 2.518 71 D HA 0.204 4.844 4.640 0.000 0.000 0.230 71 D C 0.371 176.349 176.300 -0.537 0.000 1.138 71 D CA 0.031 53.544 54.000 -0.812 0.000 0.964 71 D CB 0.156 40.397 40.800 -0.931 0.000 1.011 71 D HN 0.638 nan 8.370 nan 0.000 0.517 72 L N 2.027 122.870 121.223 -0.633 0.000 2.766 72 L HA 0.235 4.575 4.340 0.000 0.000 0.242 72 L C 0.642 177.218 176.870 -0.490 0.000 1.136 72 L CA -0.406 54.089 54.840 -0.575 0.000 0.933 72 L CB -0.083 41.517 42.059 -0.765 0.000 1.241 72 L HN 0.224 nan 8.230 nan 0.000 0.522 73 K N 1.376 121.488 120.400 -0.479 0.000 3.540 73 K HA -0.203 4.117 4.320 0.000 0.000 0.274 73 K C -0.442 176.151 176.600 -0.011 0.000 0.890 73 K CA 0.406 56.524 56.287 -0.282 0.000 0.701 73 K CB -1.751 30.607 32.500 -0.237 0.000 1.523 73 K HN 0.174 nan 8.250 nan 0.000 0.450 74 F N 1.287 121.257 119.950 0.033 0.000 2.569 74 F HA -0.084 4.443 4.527 0.000 0.000 0.395 74 F C 1.435 177.346 175.800 0.184 0.000 1.028 74 F CA 0.169 58.217 58.000 0.081 0.000 1.158 74 F CB 0.116 39.130 39.000 0.023 0.000 1.023 74 F HN 0.316 nan 8.300 nan 0.000 0.547 75 H N 3.541 122.781 119.070 0.282 0.000 2.607 75 H HA 0.224 4.780 4.556 0.000 0.000 0.248 75 H C -1.086 174.306 175.328 0.107 0.000 1.355 75 H CA -0.732 55.425 56.048 0.181 0.000 1.524 75 H CB 0.177 30.014 29.762 0.124 0.000 1.563 75 H HN 0.671 nan 8.280 nan 0.000 0.509 76 D N 2.270 122.825 120.400 0.258 0.000 2.867 76 D HA 0.165 4.805 4.640 0.000 0.000 0.308 76 D C 0.137 176.496 176.300 0.098 0.000 1.202 76 D CA -0.603 53.465 54.000 0.114 0.000 1.035 76 D CB 2.120 42.961 40.800 0.068 0.000 1.427 76 D HN 0.542 nan 8.370 nan 0.000 0.570 77 I N -1.218 119.382 120.570 0.051 0.000 2.696 77 I HA 0.242 4.412 4.170 0.000 0.000 0.284 77 I C -1.759 174.374 176.117 0.027 0.000 1.129 77 I CA -1.292 60.032 61.300 0.040 0.000 1.410 77 I CB 0.720 38.736 38.000 0.027 0.000 1.399 77 I HN 0.112 nan 8.210 nan 0.000 0.579 78 P HA -0.257 nan 4.420 nan 0.000 0.219 78 P C 1.307 178.580 177.300 -0.045 0.000 1.161 78 P CA 1.972 65.067 63.100 -0.008 0.000 0.909 78 P CB -0.153 31.544 31.700 -0.006 0.000 0.793 79 N N -1.405 117.280 118.700 -0.025 0.000 2.018 79 N HA -0.168 4.572 4.740 0.000 0.000 0.196 79 N C 1.560 177.051 175.510 -0.032 0.000 1.043 79 N CA 2.332 55.364 53.050 -0.031 0.000 0.856 79 N CB -0.490 38.041 38.487 0.073 0.000 1.042 79 N HN 0.084 nan 8.380 nan 0.000 0.423 80 T N 1.007 115.582 114.554 0.034 0.000 2.684 80 T HA -0.100 4.250 4.350 0.000 0.000 0.267 80 T C 1.983 176.619 174.700 -0.107 0.000 1.036 80 T CA 1.445 63.557 62.100 0.019 0.000 1.148 80 T CB -0.532 68.335 68.868 -0.002 0.000 0.863 80 T HN 0.469 nan 8.240 nan 0.000 0.436 81 A N 1.546 124.308 122.820 -0.096 0.000 1.892 81 A HA 0.001 4.321 4.320 0.000 0.000 0.218 81 A C 2.642 180.126 177.584 -0.166 0.000 1.188 81 A CA 2.182 54.150 52.037 -0.115 0.000 0.631 81 A CB -1.223 17.775 19.000 -0.004 0.000 0.822 81 A HN 0.538 nan 8.150 nan 0.000 0.447 82 A N -1.059 121.647 122.820 -0.189 0.000 1.858 82 A HA -0.189 4.131 4.320 0.000 0.000 0.216 82 A C 2.047 179.488 177.584 -0.239 0.000 1.190 82 A CA 1.631 53.532 52.037 -0.226 0.000 0.617 82 A CB -1.018 17.796 19.000 -0.310 0.000 0.827 82 A HN 0.661 nan 8.150 nan 0.000 0.443 83 H N -0.166 118.859 119.070 -0.075 0.000 2.387 83 H HA -0.081 4.475 4.556 0.000 0.000 0.299 83 H C 2.522 177.762 175.328 -0.147 0.000 1.099 83 H CA 1.491 57.496 56.048 -0.072 0.000 1.315 83 H CB -0.705 29.018 29.762 -0.064 0.000 1.380 83 H HN 0.532 nan 8.280 nan 0.000 0.513 84 A N 0.746 123.429 122.820 -0.228 0.000 1.873 84 A HA -0.098 4.222 4.320 0.000 0.000 0.215 84 A C 2.867 180.237 177.584 -0.355 0.000 1.186 84 A CA 1.621 53.325 52.037 -0.555 0.000 0.616 84 A CB -0.855 17.265 19.000 -1.467 0.000 0.823 84 A HN 0.218 nan 8.150 nan 0.000 0.442 85 V N -0.021 119.763 119.914 -0.216 0.000 2.407 85 V HA -0.249 3.871 4.120 0.000 0.000 0.248 85 V C 3.016 179.068 176.094 -0.070 0.000 1.055 85 V CA 1.882 64.195 62.300 0.020 0.000 1.049 85 V CB -1.223 30.619 31.823 0.031 0.000 0.662 85 V HN 0.614 nan 8.190 nan 0.000 0.455 86 A N -0.039 122.751 122.820 -0.050 0.000 1.933 86 A HA -0.070 4.250 4.320 0.000 0.000 0.218 86 A C 2.411 179.975 177.584 -0.033 0.000 1.175 86 A CA 1.919 53.955 52.037 -0.002 0.000 0.628 86 A CB -0.641 18.488 19.000 0.215 0.000 0.814 86 A HN 0.561 nan 8.150 nan 0.000 0.444 87 A N -0.187 122.640 122.820 0.011 0.000 1.930 87 A HA 0.220 4.540 4.320 0.000 0.000 0.217 87 A C 2.466 180.062 177.584 0.019 0.000 1.175 87 A CA 1.843 53.907 52.037 0.044 0.000 0.627 87 A CB -0.885 18.144 19.000 0.048 0.000 0.815 87 A HN 0.986 nan 8.150 nan 0.000 0.443 88 A N -0.085 122.738 122.820 0.005 0.000 1.930 88 A HA 0.196 4.516 4.320 0.000 0.000 0.217 88 A C 2.470 179.988 177.584 -0.111 0.000 1.175 88 A CA 1.897 53.937 52.037 0.005 0.000 0.627 88 A CB -0.931 18.112 19.000 0.072 0.000 0.815 88 A HN 1.016 nan 8.150 nan 0.000 0.443 89 A N -0.080 122.553 122.820 -0.313 0.000 1.933 89 A HA -0.180 4.140 4.320 0.000 0.000 0.218 89 A C 1.754 179.093 177.584 -0.408 0.000 1.175 89 A CA 1.746 53.416 52.037 -0.611 0.000 0.628 89 A CB -0.510 17.562 19.000 -1.546 0.000 0.814 89 A HN 0.480 nan 8.150 nan 0.000 0.444 90 D N -0.299 119.989 120.400 -0.188 0.000 2.178 90 D HA -0.100 4.540 4.640 0.000 0.000 0.201 90 D C 1.793 178.141 176.300 0.081 0.000 0.980 90 D CA 0.759 54.826 54.000 0.111 0.000 0.842 90 D CB -0.192 40.712 40.800 0.174 0.000 0.948 90 D HN 0.444 nan 8.370 nan 0.000 0.472 91 L N -0.017 121.234 121.223 0.048 0.000 2.275 91 L HA -0.037 4.303 4.340 0.000 0.000 0.215 91 L C 1.251 178.159 176.870 0.064 0.000 1.119 91 L CA 0.926 55.813 54.840 0.078 0.000 0.790 91 L CB -0.137 41.984 42.059 0.103 0.000 0.919 91 L HN 0.193 nan 8.230 nan 0.000 0.443 92 G N 0.121 108.939 108.800 0.030 0.000 2.147 92 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 92 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 92 G C 0.341 175.277 174.900 0.060 0.000 1.005 92 G CA 0.317 45.443 45.100 0.043 0.000 0.713 92 G HN 0.402 nan 8.290 nan 0.000 0.515 93 V N -3.020 116.925 119.914 0.052 0.000 2.999 93 V HA 0.484 4.604 4.120 0.000 0.000 0.307 93 V C 1.545 177.711 176.094 0.120 0.000 1.084 93 V CA 0.616 62.975 62.300 0.100 0.000 1.155 93 V CB 0.840 32.710 31.823 0.079 0.000 0.975 93 V HN 0.650 nan 8.190 nan 0.000 0.490 94 W N 3.867 125.160 121.300 -0.011 0.000 2.409 94 W HA 0.180 4.840 4.660 0.000 0.000 0.299 94 W C 0.766 177.232 176.519 -0.089 0.000 1.203 94 W CA 1.150 58.468 57.345 -0.045 0.000 1.298 94 W CB 0.208 29.640 29.460 -0.047 0.000 1.127 94 W HN 0.726 nan 8.180 nan 0.000 0.528 95 M N 0.784 120.208 119.600 -0.293 0.000 2.433 95 M HA 0.468 4.948 4.480 0.000 0.000 0.290 95 M C -2.141 174.104 176.300 -0.092 0.000 1.173 95 M CA -0.780 54.163 55.300 -0.594 0.000 0.905 95 M CB 1.998 33.776 32.600 -1.369 0.000 1.692 95 M HN -0.291 nan 8.290 nan 0.000 0.462 96 V N 4.042 123.878 119.914 -0.130 0.000 2.876 96 V HA 0.606 4.726 4.120 0.000 0.000 0.312 96 V C -1.067 175.022 176.094 -0.008 0.000 1.085 96 V CA -0.626 61.669 62.300 -0.008 0.000 0.945 96 V CB 2.385 34.174 31.823 -0.057 0.000 1.017 96 V HN 1.019 nan 8.190 nan 0.000 0.428 97 N N 2.343 121.004 118.700 -0.065 0.000 2.458 97 N HA 0.783 5.523 4.740 0.000 0.000 0.271 97 N C -1.217 174.172 175.510 -0.201 0.000 1.210 97 N CA -0.097 52.876 53.050 -0.127 0.000 0.978 97 N CB 1.841 40.184 38.487 -0.240 0.000 1.206 97 N HN 0.546 nan 8.380 nan 0.000 0.536 98 V N 0.545 120.370 119.914 -0.149 0.000 3.106 98 V HA 0.083 4.203 4.120 0.000 0.000 0.280 98 V C -1.327 174.708 176.094 -0.098 0.000 1.525 98 V CA -0.752 61.524 62.300 -0.040 0.000 0.999 98 V CB 1.987 33.826 31.823 0.027 0.000 1.186 98 V HN 0.663 nan 8.190 nan 0.000 0.448 99 H N 2.515 121.544 119.070 -0.069 0.000 2.604 99 H HA 0.481 5.037 4.556 0.000 0.000 0.306 99 H C 0.909 176.101 175.328 -0.226 0.000 1.075 99 H CA 0.553 56.492 56.048 -0.181 0.000 1.357 99 H CB 2.119 31.674 29.762 -0.344 0.000 1.426 99 H HN 0.868 nan 8.280 nan 0.000 0.470 100 A N 3.147 125.940 122.820 -0.046 0.000 2.019 100 A HA -0.168 4.152 4.320 0.000 0.000 0.219 100 A C 2.163 179.685 177.584 -0.104 0.000 1.164 100 A CA 1.560 53.549 52.037 -0.079 0.000 0.644 100 A CB -0.350 18.591 19.000 -0.097 0.000 0.805 100 A HN 0.685 nan 8.150 nan 0.000 0.449 101 S N -0.637 114.974 115.700 -0.148 0.000 2.595 101 S HA 0.104 4.574 4.470 0.000 0.000 0.235 101 S C 1.612 176.109 174.600 -0.172 0.000 0.974 101 S CA 0.742 58.862 58.200 -0.133 0.000 0.942 101 S CB -0.617 62.539 63.200 -0.073 0.000 0.766 101 S HN 0.617 nan 8.310 nan 0.000 0.536 102 G N 0.931 109.569 108.800 -0.270 0.000 2.650 102 G HA2 0.443 4.403 3.960 0.000 0.000 0.214 102 G HA3 0.443 4.403 3.960 0.000 0.000 0.214 102 G C 0.844 175.765 174.900 0.034 0.000 1.136 102 G CA 0.028 45.096 45.100 -0.054 0.000 0.789 102 G HN 1.238 nan 8.290 nan 0.000 0.536 103 G N -1.737 107.064 108.800 0.001 0.000 2.707 103 G HA2 0.274 4.234 3.960 0.000 0.000 0.686 103 G HA3 0.274 4.234 3.960 0.000 0.000 0.686 103 G C 0.892 175.795 174.900 0.005 0.000 1.315 103 G CA 0.058 45.168 45.100 0.016 0.000 0.832 103 G HN 1.055 nan 8.290 nan 0.000 0.573 104 A N 0.294 123.116 122.820 0.004 0.000 1.865 104 A HA -0.050 4.270 4.320 0.000 0.000 0.217 104 A C 2.455 180.039 177.584 -0.000 0.000 1.191 104 A CA 2.410 54.444 52.037 -0.004 0.000 0.623 104 A CB -0.452 18.546 19.000 -0.003 0.000 0.826 104 A HN 0.885 nan 8.150 nan 0.000 0.444 105 R N -1.382 119.122 120.500 0.006 0.000 2.091 105 R HA -0.142 4.198 4.340 0.000 0.000 0.238 105 R C 2.397 178.700 176.300 0.004 0.000 1.136 105 R CA 1.770 57.873 56.100 0.005 0.000 0.959 105 R CB -0.392 29.913 30.300 0.010 0.000 0.856 105 R HN 0.674 nan 8.270 nan 0.000 0.437 106 M N 0.066 119.674 119.600 0.014 0.000 2.099 106 M HA -0.176 4.304 4.480 0.000 0.000 0.262 106 M C 2.094 178.401 176.300 0.011 0.000 1.067 106 M CA 1.692 57.003 55.300 0.020 0.000 1.124 106 M CB 0.045 32.674 32.600 0.048 0.000 1.353 106 M HN 0.200 nan 8.290 nan 0.000 0.410 107 M N -0.858 118.746 119.600 0.005 0.000 2.175 107 M HA -0.174 4.306 4.480 0.000 0.000 0.264 107 M C 1.911 178.206 176.300 -0.008 0.000 1.063 107 M CA 1.738 57.036 55.300 -0.003 0.000 1.119 107 M CB -0.529 32.062 32.600 -0.015 0.000 1.377 107 M HN 0.300 nan 8.290 nan 0.000 0.415 108 T N 0.740 115.289 114.554 -0.009 0.000 2.777 108 T HA -0.079 4.271 4.350 0.000 0.000 0.266 108 T C 1.831 176.523 174.700 -0.013 0.000 1.040 108 T CA 1.523 63.616 62.100 -0.011 0.000 1.141 108 T CB -0.262 68.600 68.868 -0.010 0.000 0.868 108 T HN 0.494 nan 8.240 nan 0.000 0.444 109 A N 1.308 124.118 122.820 -0.018 0.000 1.933 109 A HA 0.114 4.434 4.320 0.000 0.000 0.218 109 A C 2.587 180.148 177.584 -0.038 0.000 1.175 109 A CA 1.884 53.901 52.037 -0.033 0.000 0.628 109 A CB -0.991 17.983 19.000 -0.045 0.000 0.814 109 A HN 0.511 nan 8.150 nan 0.000 0.444 110 A N -0.276 122.529 122.820 -0.024 0.000 1.873 110 A HA -0.137 4.183 4.320 0.000 0.000 0.215 110 A C 2.254 179.832 177.584 -0.010 0.000 1.186 110 A CA 1.682 53.710 52.037 -0.016 0.000 0.616 110 A CB -0.507 18.499 19.000 0.010 0.000 0.823 110 A HN 0.563 nan 8.150 nan 0.000 0.442 111 R N -0.164 120.331 120.500 -0.010 0.000 2.073 111 R HA -0.174 4.166 4.340 0.000 0.000 0.234 111 R C 2.002 178.306 176.300 0.006 0.000 1.134 111 R CA 1.903 57.999 56.100 -0.007 0.000 0.952 111 R CB -0.345 29.949 30.300 -0.009 0.000 0.850 111 R HN 0.635 nan 8.270 nan 0.000 0.433 112 E N -0.343 119.858 120.200 0.002 0.000 2.209 112 E HA -0.164 4.186 4.350 0.000 0.000 0.196 112 E C 1.680 178.295 176.600 0.026 0.000 0.993 112 E CA 1.055 57.460 56.400 0.009 0.000 0.819 112 E CB -0.031 29.667 29.700 -0.003 0.000 0.745 112 E HN 0.506 nan 8.360 nan 0.000 0.477 113 A N 0.269 123.102 122.820 0.022 0.000 2.168 113 A HA -0.057 4.263 4.320 0.000 0.000 0.215 113 A C 1.852 179.536 177.584 0.167 0.000 1.152 113 A CA 0.663 52.735 52.037 0.058 0.000 0.716 113 A CB -0.131 18.870 19.000 0.002 0.000 0.794 113 A HN 0.168 nan 8.150 nan 0.000 0.465 114 L N -0.969 120.332 121.223 0.129 0.000 2.585 114 L HA 0.018 4.358 4.340 0.000 0.000 0.226 114 L C 2.011 179.017 176.870 0.225 0.000 1.113 114 L CA -0.027 54.932 54.840 0.198 0.000 0.876 114 L CB 0.010 42.099 42.059 0.050 0.000 1.072 114 L HN 0.177 nan 8.230 nan 0.000 0.468 115 V N 1.046 121.038 119.914 0.130 0.000 2.287 115 V HA -0.180 3.940 4.120 0.000 0.000 0.248 115 V C -0.047 176.088 176.094 0.068 0.000 1.053 115 V CA 1.982 64.331 62.300 0.080 0.000 1.027 115 V CB -1.445 30.402 31.823 0.039 0.000 0.646 115 V HN 0.367 nan 8.190 nan 0.000 0.447 116 P HA -0.127 nan 4.420 nan 0.000 0.221 116 P C 1.238 178.409 177.300 -0.216 0.000 1.145 116 P CA 1.383 64.409 63.100 -0.123 0.000 0.795 116 P CB -0.129 31.437 31.700 -0.222 0.000 0.775 117 F N -1.394 118.561 119.950 0.007 0.000 2.797 117 F HA 0.232 4.759 4.527 0.000 0.000 0.302 117 F C 2.044 177.848 175.800 0.008 0.000 1.130 117 F CA 0.630 58.636 58.000 0.010 0.000 1.387 117 F CB -1.021 37.986 39.000 0.012 0.000 1.107 117 F HN -0.045 nan 8.300 nan 0.000 0.577 118 G N 1.053 109.930 108.800 0.129 0.000 2.684 118 G HA2 -0.538 3.422 3.960 0.000 0.000 0.332 118 G HA3 -0.538 3.422 3.960 0.000 0.000 0.332 118 G C 1.282 176.235 174.900 0.087 0.000 1.306 118 G CA 1.113 46.262 45.100 0.081 0.000 1.002 118 G HN 0.289 nan 8.290 nan 0.000 0.545 119 K N 0.458 120.898 120.400 0.067 0.000 2.097 119 K HA -0.041 4.279 4.320 0.000 0.000 0.206 119 K C 2.126 178.767 176.600 0.069 0.000 1.049 119 K CA 2.290 58.612 56.287 0.057 0.000 0.933 119 K CB -0.502 32.026 32.500 0.047 0.000 0.717 119 K HN 0.453 nan 8.250 nan 0.000 0.442 120 D N 0.707 121.165 120.400 0.097 0.000 2.263 120 D HA -0.059 4.581 4.640 0.000 0.000 0.208 120 D C 0.220 176.565 176.300 0.075 0.000 0.971 120 D CA 0.921 54.983 54.000 0.103 0.000 0.867 120 D CB -0.417 40.471 40.800 0.148 0.000 0.929 120 D HN 0.330 nan 8.370 nan 0.000 0.492 121 A N 2.416 125.289 122.820 0.088 0.000 2.624 121 A HA 0.067 4.387 4.320 0.000 0.000 0.231 121 A C -1.901 175.645 177.584 -0.064 0.000 1.034 121 A CA -0.319 51.719 52.037 0.002 0.000 0.754 121 A CB -0.203 18.817 19.000 0.034 0.000 0.953 121 A HN 0.054 nan 8.150 nan 0.000 0.509 122 P HA 0.418 nan 4.420 nan 0.000 0.281 122 P C -0.603 176.549 177.300 -0.247 0.000 1.264 122 P CA -0.628 62.361 63.100 -0.184 0.000 0.824 122 P CB 0.668 32.263 31.700 -0.176 0.000 1.092 123 L N 0.906 121.883 121.223 -0.409 0.000 2.453 123 L HA 0.106 4.446 4.340 0.000 0.000 0.272 123 L C 0.721 177.373 176.870 -0.364 0.000 1.182 123 L CA -0.365 54.221 54.840 -0.424 0.000 0.858 123 L CB -0.143 41.518 42.059 -0.662 0.000 1.120 123 L HN 0.268 nan 8.230 nan 0.000 0.474 124 L N 5.206 126.270 121.223 -0.264 0.000 2.277 124 L HA 0.517 4.857 4.340 0.000 0.000 0.284 124 L C -0.582 176.153 176.870 -0.225 0.000 1.028 124 L CA 0.011 54.730 54.840 -0.202 0.000 0.835 124 L CB 0.901 42.887 42.059 -0.121 0.000 1.215 124 L HN 0.305 nan 8.230 nan 0.000 0.425 125 I N 4.224 124.647 120.570 -0.245 0.000 2.562 125 I HA 0.743 4.913 4.170 0.000 0.000 0.301 125 I C 0.072 176.086 176.117 -0.171 0.000 1.003 125 I CA -0.301 60.843 61.300 -0.259 0.000 1.127 125 I CB 1.986 39.776 38.000 -0.349 0.000 1.304 125 I HN 0.709 nan 8.210 nan 0.000 0.446 126 A N 5.406 128.125 122.820 -0.168 0.000 2.318 126 A HA 0.744 5.064 4.320 0.000 0.000 0.324 126 A C -0.722 176.782 177.584 -0.132 0.000 1.170 126 A CA -0.626 51.333 52.037 -0.130 0.000 0.810 126 A CB 0.877 19.819 19.000 -0.097 0.000 1.198 126 A HN 0.424 nan 8.150 nan 0.000 0.484 127 V N 2.954 122.764 119.914 -0.173 0.000 2.555 127 V HA 0.269 4.389 4.120 0.000 0.000 0.286 127 V C 1.475 177.516 176.094 -0.087 0.000 1.044 127 V CA 0.696 62.891 62.300 -0.175 0.000 1.026 127 V CB 0.756 32.322 31.823 -0.429 0.000 0.981 127 V HN 1.197 nan 8.190 nan 0.000 0.480 128 T N 2.817 117.352 114.554 -0.031 0.000 3.412 128 T HA 0.236 4.586 4.350 0.000 0.000 0.193 128 T C 0.340 175.024 174.700 -0.027 0.000 0.810 128 T CA 0.024 62.101 62.100 -0.040 0.000 1.910 128 T CB 0.167 69.067 68.868 0.052 0.000 1.974 128 T HN 0.287 nan 8.240 nan 0.000 0.443 129 V N 3.056 122.985 119.914 0.024 0.000 2.384 129 V HA 0.424 4.544 4.120 0.000 0.000 0.287 129 V C 0.049 176.199 176.094 0.093 0.000 1.020 129 V CA -0.999 61.346 62.300 0.076 0.000 0.850 129 V CB 1.085 32.976 31.823 0.113 0.000 0.987 129 V HN 0.503 nan 8.190 nan 0.000 0.436 130 L N 4.167 125.459 121.223 0.115 0.000 2.525 130 L HA 0.045 4.385 4.340 0.000 0.000 0.278 130 L C 1.940 178.853 176.870 0.072 0.000 1.218 130 L CA 0.308 55.202 54.840 0.090 0.000 0.878 130 L CB 0.627 42.751 42.059 0.107 0.000 1.127 130 L HN 0.924 nan 8.230 nan 0.000 0.492 131 T N -3.193 111.392 114.554 0.053 0.000 3.139 131 T HA -0.104 4.246 4.350 0.000 0.000 0.267 131 T C 1.348 176.071 174.700 0.037 0.000 1.164 131 T CA 0.826 62.950 62.100 0.040 0.000 1.075 131 T CB -0.244 68.643 68.868 0.032 0.000 0.904 131 T HN 0.738 nan 8.240 nan 0.000 0.540 132 S N -0.019 115.708 115.700 0.044 0.000 2.556 132 S HA 0.395 4.865 4.470 0.000 0.000 0.216 132 S C 0.489 175.115 174.600 0.043 0.000 0.970 132 S CA -0.707 57.516 58.200 0.037 0.000 0.912 132 S CB -0.402 62.819 63.200 0.035 0.000 0.790 132 S HN 0.480 nan 8.310 nan 0.000 0.504 133 M N 1.928 121.561 119.600 0.056 0.000 2.268 133 M HA 0.500 4.980 4.480 0.000 0.000 0.344 133 M C -0.197 176.139 176.300 0.059 0.000 1.106 133 M CA -0.142 55.196 55.300 0.063 0.000 1.010 133 M CB 1.893 34.547 32.600 0.090 0.000 1.649 133 M HN 0.181 nan 8.290 nan 0.000 0.443 134 E N 0.767 120.996 120.200 0.048 0.000 2.450 134 E HA 0.570 4.920 4.350 0.000 0.000 0.248 134 E C 0.645 177.271 176.600 0.044 0.000 0.930 134 E CA -0.600 55.825 56.400 0.042 0.000 0.854 134 E CB 1.159 30.877 29.700 0.028 0.000 1.355 134 E HN 0.758 nan 8.360 nan 0.000 0.402 135 A N 0.577 123.419 122.820 0.035 0.000 1.908 135 A HA -0.211 4.109 4.320 0.000 0.000 0.218 135 A C 2.149 179.744 177.584 0.019 0.000 1.181 135 A CA 2.379 54.433 52.037 0.029 0.000 0.627 135 A CB -0.994 18.020 19.000 0.022 0.000 0.818 135 A HN 0.536 nan 8.150 nan 0.000 0.445 136 S N 0.348 116.058 115.700 0.017 0.000 2.382 136 S HA -0.203 4.267 4.470 0.000 0.000 0.228 136 S C 1.434 176.042 174.600 0.014 0.000 1.027 136 S CA 1.436 59.643 58.200 0.012 0.000 0.991 136 S CB -0.573 62.633 63.200 0.011 0.000 0.823 136 S HN 0.616 nan 8.310 nan 0.000 0.469 137 D N 1.881 122.295 120.400 0.023 0.000 2.097 137 D HA 0.026 4.666 4.640 0.000 0.000 0.197 137 D C 2.065 178.381 176.300 0.026 0.000 0.984 137 D CA 1.086 55.102 54.000 0.027 0.000 0.826 137 D CB -0.282 40.541 40.800 0.040 0.000 0.973 137 D HN 0.375 nan 8.370 nan 0.000 0.460 138 L N 0.934 122.174 121.223 0.030 0.000 2.201 138 L HA -0.093 4.247 4.340 0.000 0.000 0.212 138 L C 2.565 179.418 176.870 -0.027 0.000 1.105 138 L CA 0.239 55.084 54.840 0.009 0.000 0.775 138 L CB -0.163 41.905 42.059 0.015 0.000 0.913 138 L HN -0.089 nan 8.230 nan 0.000 0.440 139 V N -0.037 119.868 119.914 -0.015 0.000 2.594 139 V HA -0.264 3.856 4.120 0.000 0.000 0.253 139 V C 1.910 177.992 176.094 -0.021 0.000 1.069 139 V CA 1.692 63.978 62.300 -0.022 0.000 1.082 139 V CB -0.333 31.483 31.823 -0.011 0.000 0.680 139 V HN 0.451 nan 8.190 nan 0.000 0.469 140 D N -0.122 120.271 120.400 -0.012 0.000 2.219 140 D HA -0.052 4.588 4.640 0.000 0.000 0.205 140 D C 1.823 178.114 176.300 -0.015 0.000 0.970 140 D CA 1.005 54.999 54.000 -0.010 0.000 0.851 140 D CB -0.000 40.799 40.800 -0.001 0.000 0.943 140 D HN 0.414 nan 8.370 nan 0.000 0.488 141 L N -0.671 120.538 121.223 -0.023 0.000 2.599 141 L HA 0.197 4.537 4.340 0.000 0.000 0.230 141 L C 1.460 178.302 176.870 -0.046 0.000 1.141 141 L CA 0.368 55.190 54.840 -0.030 0.000 0.877 141 L CB -0.221 41.818 42.059 -0.032 0.000 1.009 141 L HN 0.031 nan 8.230 nan 0.000 0.447 142 G N -0.061 108.710 108.800 -0.049 0.000 2.136 142 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 142 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 142 G C 0.257 175.108 174.900 -0.081 0.000 0.989 142 G CA -0.274 44.796 45.100 -0.051 0.000 0.682 142 G HN 0.135 nan 8.290 nan 0.000 0.522 143 M N 2.691 122.219 119.600 -0.120 0.000 2.264 143 M HA 0.249 4.729 4.480 0.000 0.000 0.340 143 M C 2.069 178.287 176.300 -0.137 0.000 1.420 143 M CA 0.726 55.906 55.300 -0.202 0.000 1.254 143 M CB 0.012 32.401 32.600 -0.351 0.000 1.575 143 M HN 0.423 nan 8.290 nan 0.000 0.452 144 T N 2.167 116.659 114.554 -0.102 0.000 2.833 144 T HA 0.011 4.361 4.350 0.000 0.000 0.269 144 T C 0.990 175.668 174.700 -0.037 0.000 1.054 144 T CA 0.622 62.690 62.100 -0.055 0.000 1.135 144 T CB -0.247 68.600 68.868 -0.036 0.000 0.869 144 T HN 0.566 nan 8.240 nan 0.000 0.466 145 L N 2.827 124.021 121.223 -0.048 0.000 2.436 145 L HA 0.360 4.700 4.340 0.000 0.000 0.265 145 L C 1.068 177.960 176.870 0.037 0.000 1.168 145 L CA -0.899 53.949 54.840 0.013 0.000 0.815 145 L CB 0.419 42.515 42.059 0.063 0.000 1.109 145 L HN 0.289 nan 8.230 nan 0.000 0.462 146 S N 1.190 116.931 115.700 0.068 0.000 2.589 146 S HA 0.182 4.652 4.470 0.000 0.000 0.265 146 S C -1.879 172.799 174.600 0.130 0.000 1.342 146 S CA -0.997 57.248 58.200 0.076 0.000 1.005 146 S CB 0.835 64.073 63.200 0.064 0.000 0.909 146 S HN 0.420 nan 8.310 nan 0.000 0.555 147 P HA -0.120 nan 4.420 nan 0.000 0.214 147 P C 1.730 179.133 177.300 0.171 0.000 1.163 147 P CA 2.170 65.366 63.100 0.161 0.000 0.889 147 P CB -0.326 31.435 31.700 0.102 0.000 0.790 148 A N -0.240 122.648 122.820 0.113 0.000 1.883 148 A HA -0.259 4.061 4.320 0.000 0.000 0.217 148 A C 2.056 179.761 177.584 0.200 0.000 1.186 148 A CA 2.370 54.471 52.037 0.105 0.000 0.624 148 A CB -1.582 17.442 19.000 0.041 0.000 0.822 148 A HN 0.110 nan 8.150 nan 0.000 0.444 149 D N -1.755 118.753 120.400 0.180 0.000 2.097 149 D HA -0.155 4.485 4.640 0.000 0.000 0.195 149 D C 1.757 178.214 176.300 0.261 0.000 0.989 149 D CA 1.655 55.772 54.000 0.195 0.000 0.827 149 D CB -0.534 40.352 40.800 0.143 0.000 0.966 149 D HN 0.544 nan 8.370 nan 0.000 0.456 150 Y N 1.691 122.060 120.300 0.115 0.000 2.145 150 Y HA -0.140 4.410 4.550 0.000 0.000 0.286 150 Y C 2.199 178.187 175.900 0.147 0.000 1.145 150 Y CA 1.356 59.520 58.100 0.107 0.000 1.148 150 Y CB -0.748 37.763 38.460 0.085 0.000 0.981 150 Y HN -0.054 nan 8.280 nan 0.000 0.507 151 A N 0.153 123.064 122.820 0.152 0.000 1.940 151 A HA -0.257 4.063 4.320 0.000 0.000 0.219 151 A C 2.289 180.035 177.584 0.271 0.000 1.176 151 A CA 1.934 54.064 52.037 0.154 0.000 0.631 151 A CB -0.899 18.296 19.000 0.326 0.000 0.814 151 A HN 0.659 nan 8.150 nan 0.000 0.446 152 E N -0.643 119.782 120.200 0.375 0.000 2.208 152 E HA -0.170 4.180 4.350 0.000 0.000 0.193 152 E C 2.184 178.849 176.600 0.108 0.000 0.988 152 E CA 0.809 57.358 56.400 0.248 0.000 0.828 152 E CB -0.080 29.838 29.700 0.364 0.000 0.763 152 E HN 0.616 nan 8.360 nan 0.000 0.478 153 R N -0.226 120.333 120.500 0.097 0.000 2.090 153 R HA -0.084 4.256 4.340 0.000 0.000 0.228 153 R C 2.143 178.425 176.300 -0.030 0.000 1.110 153 R CA 0.667 56.806 56.100 0.065 0.000 0.973 153 R CB -0.001 30.384 30.300 0.142 0.000 0.869 153 R HN 0.156 nan 8.270 nan 0.000 0.440 154 L N 0.349 121.499 121.223 -0.121 0.000 2.056 154 L HA 0.013 4.353 4.340 0.000 0.000 0.207 154 L C 2.320 179.076 176.870 -0.190 0.000 1.078 154 L CA 1.956 56.687 54.840 -0.182 0.000 0.749 154 L CB -0.934 40.942 42.059 -0.305 0.000 0.901 154 L HN 0.252 nan 8.230 nan 0.000 0.433 155 A N -0.943 121.720 122.820 -0.261 0.000 1.930 155 A HA -0.070 4.250 4.320 0.000 0.000 0.217 155 A C 2.468 179.636 177.584 -0.694 0.000 1.175 155 A CA 1.491 53.228 52.037 -0.499 0.000 0.627 155 A CB -0.729 17.745 19.000 -0.877 0.000 0.815 155 A HN 0.376 nan 8.150 nan 0.000 0.443 156 A N -0.534 122.062 122.820 -0.373 0.000 1.902 156 A HA -0.026 4.294 4.320 0.000 0.000 0.217 156 A C 2.110 179.577 177.584 -0.196 0.000 1.181 156 A CA 1.681 53.604 52.037 -0.190 0.000 0.623 156 A CB -0.543 18.489 19.000 0.053 0.000 0.818 156 A HN 0.585 nan 8.150 nan 0.000 0.443 157 L N -0.460 120.676 121.223 -0.145 0.000 2.093 157 L HA -0.076 4.264 4.340 0.000 0.000 0.208 157 L C 2.506 179.305 176.870 -0.118 0.000 1.085 157 L CA 2.567 57.348 54.840 -0.099 0.000 0.755 157 L CB -0.838 41.183 42.059 -0.063 0.000 0.904 157 L HN 0.362 nan 8.230 nan 0.000 0.435 158 T N -0.928 113.537 114.554 -0.149 0.000 2.708 158 T HA -0.287 4.063 4.350 0.000 0.000 0.266 158 T C 1.731 176.382 174.700 -0.083 0.000 1.037 158 T CA 1.840 63.889 62.100 -0.085 0.000 1.146 158 T CB -0.195 68.656 68.868 -0.028 0.000 0.865 158 T HN 0.500 nan 8.240 nan 0.000 0.435 159 Q N 0.895 120.513 119.800 -0.302 0.000 2.084 159 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 159 Q C 2.121 178.008 176.000 -0.188 0.000 0.978 159 Q CA 1.516 57.075 55.803 -0.406 0.000 0.844 159 Q CB -0.078 28.101 28.738 -0.931 0.000 0.898 159 Q HN 0.412 nan 8.270 nan 0.000 0.426 160 K N -0.558 119.745 120.400 -0.160 0.000 2.147 160 K HA -0.106 4.214 4.320 0.000 0.000 0.205 160 K C 1.846 178.413 176.600 -0.055 0.000 1.049 160 K CA 1.252 57.486 56.287 -0.088 0.000 0.936 160 K CB -0.030 32.428 32.500 -0.070 0.000 0.722 160 K HN 0.296 nan 8.250 nan 0.000 0.446 161 C N 0.392 119.661 119.300 -0.050 0.000 2.576 161 C HA 0.158 4.618 4.460 0.000 0.000 0.267 161 C C 1.411 176.390 174.990 -0.018 0.000 1.364 161 C CA 0.351 59.351 59.018 -0.029 0.000 1.723 161 C CB -1.183 26.541 27.740 -0.027 0.000 1.778 161 C HN 0.779 nan 8.230 nan 0.000 0.572 162 G N 0.404 109.195 108.800 -0.014 0.000 2.136 162 G HA2 -0.192 3.768 3.960 0.000 0.000 0.242 162 G HA3 -0.192 3.768 3.960 0.000 0.000 0.242 162 G C 0.071 174.982 174.900 0.020 0.000 0.989 162 G CA -0.295 44.808 45.100 0.004 0.000 0.682 162 G HN 0.467 nan 8.290 nan 0.000 0.522 163 L N 0.242 121.486 121.223 0.035 0.000 2.472 163 L HA 0.228 4.568 4.340 0.000 0.000 0.260 163 L C 1.243 178.134 176.870 0.036 0.000 1.209 163 L CA 0.185 55.032 54.840 0.012 0.000 0.817 163 L CB 0.280 42.331 42.059 -0.012 0.000 1.106 163 L HN 0.039 nan 8.230 nan 0.000 0.479 164 D N 0.485 120.826 120.400 -0.098 0.000 2.323 164 D HA 0.123 4.763 4.640 0.000 0.000 0.209 164 D C 0.846 176.895 176.300 -0.418 0.000 0.973 164 D CA 0.677 54.581 54.000 -0.160 0.000 0.874 164 D CB 0.886 41.568 40.800 -0.196 0.000 0.930 164 D HN 0.733 nan 8.370 nan 0.000 0.521 165 G N -1.015 107.384 108.800 -0.669 0.000 2.435 165 G HA2 0.421 4.381 3.960 0.000 0.000 0.296 165 G HA3 0.421 4.381 3.960 0.000 0.000 0.296 165 G C -1.820 172.518 174.900 -0.936 0.000 1.240 165 G CA -0.387 43.942 45.100 -1.286 0.000 0.872 165 G HN -0.005 nan 8.290 nan 0.000 0.480 166 V N -1.076 118.432 119.914 -0.677 0.000 3.147 166 V HA 0.673 4.793 4.120 0.000 0.000 0.306 166 V C -0.751 175.262 176.094 -0.136 0.000 1.209 166 V CA -0.636 61.489 62.300 -0.292 0.000 1.023 166 V CB 2.279 34.025 31.823 -0.128 0.000 1.059 166 V HN 0.762 nan 8.190 nan 0.000 0.435 167 V N 2.762 122.641 119.914 -0.059 0.000 2.435 167 V HA 0.785 4.905 4.120 0.000 0.000 0.290 167 V C -0.033 176.099 176.094 0.064 0.000 1.030 167 V CA -0.104 62.198 62.300 0.003 0.000 0.881 167 V CB 1.147 32.972 31.823 0.002 0.000 0.983 167 V HN 1.233 nan 8.190 nan 0.000 0.445 168 C N 1.834 121.188 119.300 0.090 0.000 3.272 168 C HA 0.783 5.243 4.460 0.000 0.000 0.363 168 C C -0.090 174.929 174.990 0.048 0.000 1.514 168 C CA -0.753 58.327 59.018 0.103 0.000 1.185 168 C CB 1.205 29.075 27.740 0.216 0.000 1.716 168 C HN 0.802 nan 8.230 nan 0.000 0.440 169 S N 0.103 115.805 115.700 0.003 0.000 2.610 169 S HA 0.564 5.034 4.470 0.000 0.000 0.273 169 S C 1.182 175.752 174.600 -0.050 0.000 1.274 169 S CA 0.314 58.504 58.200 -0.016 0.000 1.023 169 S CB 1.250 64.435 63.200 -0.025 0.000 0.962 169 S HN 2.121 nan 8.310 nan 0.000 0.523 170 A N 3.082 125.886 122.820 -0.027 0.000 2.121 170 A HA -0.022 4.298 4.320 0.000 0.000 0.218 170 A C 1.974 179.517 177.584 -0.068 0.000 1.154 170 A CA 0.859 52.877 52.037 -0.032 0.000 0.679 170 A CB -0.475 18.520 19.000 -0.008 0.000 0.795 170 A HN 0.834 nan 8.150 nan 0.000 0.458 171 Q N -0.369 119.383 119.800 -0.080 0.000 2.500 171 Q HA -0.105 4.236 4.340 0.000 0.000 0.213 171 Q C 0.548 176.446 176.000 -0.170 0.000 0.974 171 Q CA 1.125 56.873 55.803 -0.092 0.000 0.918 171 Q CB -0.040 28.659 28.738 -0.066 0.000 0.980 171 Q HN 0.796 nan 8.270 nan 0.000 0.505 172 E N -0.907 119.121 120.200 -0.288 0.000 2.562 172 E HA 0.205 4.555 4.350 0.000 0.000 0.214 172 E C 1.337 177.629 176.600 -0.513 0.000 0.979 172 E CA 0.377 56.416 56.400 -0.602 0.000 1.002 172 E CB 0.432 29.408 29.700 -1.207 0.000 1.048 172 E HN 0.239 nan 8.360 nan 0.000 0.488 173 A N 0.457 123.158 122.820 -0.198 0.000 1.877 173 A HA -0.152 4.168 4.320 0.000 0.000 0.216 173 A C 2.215 179.821 177.584 0.036 0.000 1.186 173 A CA 1.388 53.411 52.037 -0.023 0.000 0.620 173 A CB -0.617 18.384 19.000 0.001 0.000 0.822 173 A HN 0.154 nan 8.150 nan 0.000 0.443 174 V N 0.053 119.964 119.914 -0.005 0.000 2.295 174 V HA -0.255 3.865 4.120 0.000 0.000 0.246 174 V C 2.669 178.787 176.094 0.039 0.000 1.049 174 V CA 2.340 64.650 62.300 0.018 0.000 1.024 174 V CB -0.829 30.993 31.823 -0.003 0.000 0.648 174 V HN 0.690 nan 8.190 nan 0.000 0.447 175 R N -0.402 120.110 120.500 0.020 0.000 2.070 175 R HA -0.158 4.182 4.340 0.000 0.000 0.233 175 R C 2.394 178.805 176.300 0.185 0.000 1.137 175 R CA 2.049 58.185 56.100 0.061 0.000 0.945 175 R CB -0.445 29.877 30.300 0.036 0.000 0.845 175 R HN 0.489 nan 8.270 nan 0.000 0.430 176 F N 0.626 120.595 119.950 0.032 0.000 2.095 176 F HA -0.231 4.296 4.527 0.000 0.000 0.298 176 F C 2.472 178.342 175.800 0.117 0.000 1.104 176 F CA 0.643 58.719 58.000 0.126 0.000 1.232 176 F CB -0.133 39.084 39.000 0.362 0.000 0.987 176 F HN 0.067 nan 8.300 nan 0.000 0.475 177 K N 0.688 121.281 120.400 0.322 0.000 2.113 177 K HA -0.257 4.063 4.320 0.000 0.000 0.208 177 K C 1.844 178.506 176.600 0.102 0.000 1.047 177 K CA 1.481 57.896 56.287 0.213 0.000 0.928 177 K CB -0.418 32.168 32.500 0.143 0.000 0.716 177 K HN 0.145 nan 8.250 nan 0.000 0.446 178 Q N -0.199 119.623 119.800 0.038 0.000 2.049 178 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 178 Q C 1.737 177.662 176.000 -0.126 0.000 0.971 178 Q CA 1.775 57.561 55.803 -0.029 0.000 0.833 178 Q CB -0.211 28.509 28.738 -0.031 0.000 0.896 178 Q HN 0.114 nan 8.270 nan 0.000 0.434 179 V N 0.098 119.840 119.914 -0.287 0.000 2.548 179 V HA -0.116 4.004 4.120 0.000 0.000 0.249 179 V C 1.354 177.041 176.094 -0.678 0.000 1.055 179 V CA 1.561 63.514 62.300 -0.579 0.000 1.065 179 V CB -0.539 30.712 31.823 -0.954 0.000 0.681 179 V HN 0.306 nan 8.190 nan 0.000 0.462 180 F N -0.114 119.791 119.950 -0.076 0.000 2.727 180 F HA 0.620 5.147 4.527 0.000 0.000 0.302 180 F C 1.309 177.081 175.800 -0.047 0.000 1.107 180 F CA 0.138 58.034 58.000 -0.173 0.000 1.277 180 F CB -0.174 38.605 39.000 -0.369 0.000 1.079 180 F HN 0.233 nan 8.300 nan 0.000 0.594 181 G N 0.546 109.428 108.800 0.137 0.000 2.612 181 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 181 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 181 G C 0.160 175.160 174.900 0.167 0.000 1.274 181 G CA -0.577 44.595 45.100 0.120 0.000 0.849 181 G HN -0.059 nan 8.290 nan 0.000 0.595 182 Q N -0.175 119.693 119.800 0.114 0.000 2.291 182 Q HA -0.037 4.303 4.340 0.000 0.000 0.205 182 Q C 2.319 178.387 176.000 0.114 0.000 0.970 182 Q CA 1.744 57.609 55.803 0.103 0.000 0.876 182 Q CB -0.002 28.773 28.738 0.062 0.000 0.935 182 Q HN 0.786 nan 8.270 nan 0.000 0.455 183 E N 0.020 120.298 120.200 0.129 0.000 2.107 183 E HA -0.059 4.291 4.350 0.000 0.000 0.191 183 E C 0.203 176.907 176.600 0.173 0.000 0.982 183 E CA -0.054 56.421 56.400 0.125 0.000 0.809 183 E CB -0.094 29.673 29.700 0.112 0.000 0.756 183 E HN 0.241 nan 8.360 nan 0.000 0.459 184 F N 2.905 122.883 119.950 0.047 0.000 2.519 184 F HA -0.021 4.507 4.527 0.000 0.000 0.375 184 F C 0.582 176.404 175.800 0.037 0.000 1.084 184 F CA -0.057 57.956 58.000 0.022 0.000 1.147 184 F CB 0.286 39.314 39.000 0.046 0.000 1.088 184 F HN -0.333 nan 8.300 nan 0.000 0.555 185 K N 7.229 127.461 120.400 -0.279 0.000 2.350 185 K HA 0.311 4.631 4.320 0.000 0.000 0.279 185 K C -0.784 175.670 176.600 -0.243 0.000 1.027 185 K CA -0.223 55.955 56.287 -0.183 0.000 0.969 185 K CB 0.921 33.342 32.500 -0.133 0.000 0.954 185 K HN 0.601 nan 8.250 nan 0.000 0.474 186 L N 3.199 124.398 121.223 -0.040 0.000 2.325 186 L HA 0.387 4.727 4.340 0.000 0.000 0.281 186 L C -0.654 176.254 176.870 0.063 0.000 1.004 186 L CA -1.141 53.712 54.840 0.022 0.000 0.823 186 L CB 1.661 43.794 42.059 0.123 0.000 1.236 186 L HN 0.263 nan 8.230 nan 0.000 0.415 187 V N 1.928 121.864 119.914 0.037 0.000 2.357 187 V HA 0.423 4.543 4.120 0.000 0.000 0.284 187 V C 0.222 176.369 176.094 0.088 0.000 1.018 187 V CA -0.392 61.958 62.300 0.082 0.000 0.841 187 V CB 1.822 33.625 31.823 -0.034 0.000 0.991 187 V HN 0.854 nan 8.190 nan 0.000 0.437 188 T N 4.345 118.964 114.554 0.107 0.000 2.815 188 T HA 0.679 5.029 4.350 0.000 0.000 0.289 188 T C -2.836 171.915 174.700 0.085 0.000 1.000 188 T CA -2.011 60.139 62.100 0.083 0.000 0.958 188 T CB 2.471 71.374 68.868 0.059 0.000 0.944 188 T HN 0.360 nan 8.240 nan 0.000 0.442 189 P HA 0.625 nan 4.420 nan 0.000 0.332 189 P C 0.763 178.089 177.300 0.044 0.000 1.298 189 P CA -0.019 63.121 63.100 0.067 0.000 0.755 189 P CB 0.232 31.970 31.700 0.062 0.000 1.465 190 G N -0.926 107.894 108.800 0.033 0.000 2.246 190 G HA2 -0.168 3.792 3.960 0.000 0.000 0.273 190 G HA3 -0.168 3.792 3.960 0.000 0.000 0.273 190 G C -0.349 174.564 174.900 0.021 0.000 1.055 190 G CA -0.398 44.715 45.100 0.023 0.000 0.851 190 G HN 0.299 nan 8.290 nan 0.000 0.500 191 I N 0.828 121.413 120.570 0.025 0.000 2.304 191 I HA 0.476 4.646 4.170 0.000 0.000 0.291 191 I C 0.350 176.476 176.117 0.016 0.000 1.018 191 I CA -0.588 60.727 61.300 0.024 0.000 1.260 191 I CB 1.160 39.181 38.000 0.036 0.000 1.390 191 I HN 0.078 nan 8.210 nan 0.000 0.475 192 R N 7.569 128.075 120.500 0.012 0.000 2.473 192 R HA 0.424 4.764 4.340 0.000 0.000 0.303 192 R C -2.654 173.651 176.300 0.007 0.000 1.002 192 R CA -1.653 54.451 56.100 0.007 0.000 0.884 192 R CB 2.248 32.550 30.300 0.003 0.000 1.173 192 R HN 0.321 nan 8.270 nan 0.000 0.464 193 P HA -0.030 nan 4.420 nan 0.000 0.271 193 P C -0.628 176.676 177.300 0.006 0.000 1.233 193 P CA -0.413 62.692 63.100 0.009 0.000 0.789 193 P CB 0.555 32.261 31.700 0.011 0.000 0.951 194 Q N -0.017 119.787 119.800 0.006 0.000 2.315 194 Q HA 0.343 4.683 4.340 0.000 0.000 0.289 194 Q C 1.156 177.157 176.000 0.003 0.000 1.044 194 Q CA 0.553 56.358 55.803 0.004 0.000 0.920 194 Q CB -0.635 28.105 28.738 0.004 0.000 1.214 194 Q HN 0.883 nan 8.270 nan 0.000 0.392 195 G N 1.416 110.216 108.800 0.001 0.000 2.317 195 G HA2 -0.311 3.649 3.960 0.000 0.000 0.227 195 G HA3 -0.311 3.649 3.960 0.000 0.000 0.227 195 G C 0.318 175.217 174.900 -0.002 0.000 1.042 195 G CA 0.003 45.104 45.100 0.000 0.000 0.623 195 G HN 0.809 nan 8.290 nan 0.000 0.509 196 S N 1.248 116.947 115.700 -0.002 0.000 2.558 196 S HA 0.329 4.799 4.470 0.000 0.000 0.287 196 S C 0.398 174.995 174.600 -0.006 0.000 1.321 196 S CA 0.185 58.382 58.200 -0.005 0.000 1.048 196 S CB 1.006 64.204 63.200 -0.005 0.000 0.844 196 S HN 0.501 nan 8.310 nan 0.000 0.512 197 E N 0.803 120.997 120.200 -0.010 0.000 2.316 197 E HA 0.296 4.646 4.350 0.000 0.000 0.275 197 E C 0.860 177.454 176.600 -0.010 0.000 1.029 197 E CA -0.259 56.135 56.400 -0.010 0.000 0.871 197 E CB 0.749 30.441 29.700 -0.013 0.000 1.022 197 E HN 0.693 nan 8.360 nan 0.000 0.418 198 A N 4.008 126.824 122.820 -0.006 0.000 1.933 198 A HA 0.008 4.328 4.320 0.000 0.000 0.218 198 A C 1.410 178.990 177.584 -0.006 0.000 1.175 198 A CA 1.526 53.560 52.037 -0.004 0.000 0.628 198 A CB -1.071 17.928 19.000 -0.001 0.000 0.814 198 A HN 0.986 nan 8.150 nan 0.000 0.444 199 G N 0.264 109.059 108.800 -0.008 0.000 2.556 199 G HA2 -0.389 3.571 3.960 0.000 0.000 0.283 199 G HA3 -0.389 3.571 3.960 0.000 0.000 0.283 199 G C 0.408 175.305 174.900 -0.005 0.000 1.177 199 G CA 0.759 45.853 45.100 -0.010 0.000 0.978 199 G HN 0.884 nan 8.290 nan 0.000 0.554 200 D N 0.861 121.259 120.400 -0.004 0.000 2.340 200 D HA 0.154 4.794 4.640 0.000 0.000 0.220 200 D C 1.137 177.442 176.300 0.008 0.000 1.039 200 D CA 0.621 54.622 54.000 0.003 0.000 0.866 200 D CB 0.011 40.813 40.800 0.003 0.000 0.913 200 D HN 0.434 nan 8.370 nan 0.000 0.523 201 Q N 0.474 120.278 119.800 0.006 0.000 2.364 201 Q HA 0.157 4.497 4.340 0.000 0.000 0.267 201 Q C 0.758 176.764 176.000 0.011 0.000 0.999 201 Q CA 0.201 56.010 55.803 0.010 0.000 0.886 201 Q CB 0.964 29.706 28.738 0.007 0.000 1.243 201 Q HN -0.082 nan 8.270 nan 0.000 0.415 202 R N 2.268 122.778 120.500 0.015 0.000 2.302 202 R HA 0.228 4.568 4.340 0.000 0.000 0.187 202 R C 0.011 176.319 176.300 0.013 0.000 0.904 202 R CA 0.462 56.571 56.100 0.015 0.000 1.105 202 R CB 0.256 30.568 30.300 0.020 0.000 1.239 202 R HN 0.448 nan 8.270 nan 0.000 0.620 203 R N 2.465 122.973 120.500 0.014 0.000 3.956 203 R HA 0.310 4.650 4.340 0.000 0.000 0.237 203 R C 0.344 176.647 176.300 0.004 0.000 1.552 203 R CA -0.152 55.952 56.100 0.007 0.000 1.529 203 R CB -0.157 30.146 30.300 0.006 0.000 1.376 203 R HN 0.213 nan 8.270 nan 0.000 0.733 204 I N -2.096 118.477 120.570 0.004 0.000 3.021 204 I HA 0.517 4.687 4.170 0.000 0.000 0.303 204 I C -0.008 176.110 176.117 0.001 0.000 1.044 204 I CA -0.724 60.578 61.300 0.005 0.000 1.266 204 I CB 1.037 39.041 38.000 0.005 0.000 1.447 204 I HN 0.225 nan 8.210 nan 0.000 0.593 205 M N 2.287 121.890 119.600 0.004 0.000 2.562 205 M HA 0.284 4.764 4.480 0.000 0.000 0.281 205 M C -0.652 175.652 176.300 0.007 0.000 1.195 205 M CA -0.442 54.859 55.300 0.003 0.000 0.888 205 M CB 2.484 35.084 32.600 -0.000 0.000 1.731 205 M HN 0.961 nan 8.290 nan 0.000 0.493 206 T N -0.199 114.359 114.554 0.007 0.000 2.882 206 T HA 0.449 4.799 4.350 0.000 0.000 0.287 206 T C -2.401 172.306 174.700 0.013 0.000 1.014 206 T CA -1.302 60.803 62.100 0.009 0.000 1.049 206 T CB 0.784 69.657 68.868 0.007 0.000 1.001 206 T HN 0.407 nan 8.240 nan 0.000 0.525 207 P HA -0.143 nan 4.420 nan 0.000 0.216 207 P C 1.476 178.785 177.300 0.015 0.000 1.157 207 P CA 1.377 64.489 63.100 0.021 0.000 0.880 207 P CB 0.059 31.773 31.700 0.024 0.000 0.791 208 E N -0.538 119.668 120.200 0.011 0.000 2.051 208 E HA -0.229 4.121 4.350 0.000 0.000 0.192 208 E C 2.199 178.801 176.600 0.005 0.000 0.991 208 E CA 1.092 57.496 56.400 0.007 0.000 0.799 208 E CB -0.448 29.256 29.700 0.006 0.000 0.748 208 E HN 0.426 nan 8.360 nan 0.000 0.449 209 Q N 0.326 120.129 119.800 0.004 0.000 2.084 209 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 209 Q C 2.243 178.244 176.000 0.001 0.000 0.978 209 Q CA 1.346 57.149 55.803 0.001 0.000 0.844 209 Q CB -0.193 28.545 28.738 0.000 0.000 0.898 209 Q HN 0.237 nan 8.270 nan 0.000 0.426 210 A N 0.833 123.656 122.820 0.005 0.000 1.902 210 A HA -0.184 4.136 4.320 0.000 0.000 0.217 210 A C 2.053 179.639 177.584 0.003 0.000 1.181 210 A CA 1.214 53.255 52.037 0.007 0.000 0.623 210 A CB -0.627 18.383 19.000 0.016 0.000 0.818 210 A HN 0.345 nan 8.150 nan 0.000 0.443 211 L N -0.173 121.051 121.223 0.002 0.000 2.046 211 L HA -0.093 4.247 4.340 0.000 0.000 0.208 211 L C 2.531 179.397 176.870 -0.006 0.000 1.077 211 L CA 2.448 57.284 54.840 -0.006 0.000 0.747 211 L CB -0.505 41.551 42.059 -0.005 0.000 0.896 211 L HN 0.282 nan 8.230 nan 0.000 0.432 212 S N -0.367 115.331 115.700 -0.003 0.000 2.402 212 S HA -0.084 4.386 4.470 0.000 0.000 0.229 212 S C 1.984 176.584 174.600 -0.001 0.000 1.021 212 S CA 0.939 59.138 58.200 -0.002 0.000 0.974 212 S CB -0.481 62.718 63.200 -0.001 0.000 0.800 212 S HN 0.632 nan 8.310 nan 0.000 0.484 213 A N 0.518 123.338 122.820 -0.001 0.000 2.172 213 A HA 0.362 4.682 4.320 0.000 0.000 0.216 213 A C 1.609 179.198 177.584 0.009 0.000 1.154 213 A CA 0.987 53.024 52.037 0.000 0.000 0.701 213 A CB -0.949 18.047 19.000 -0.006 0.000 0.789 213 A HN 0.995 nan 8.150 nan 0.000 0.465 214 G N -0.744 108.059 108.800 0.005 0.000 2.212 214 G HA2 -0.073 3.887 3.960 0.000 0.000 0.255 214 G HA3 -0.073 3.887 3.960 0.000 0.000 0.255 214 G C 0.274 175.178 174.900 0.007 0.000 1.062 214 G CA 0.433 45.536 45.100 0.005 0.000 0.815 214 G HN 1.751 nan 8.290 nan 0.000 0.497 215 V N -2.940 116.974 119.914 0.000 0.000 2.881 215 V HA 0.529 4.649 4.120 0.000 0.000 0.303 215 V C 1.154 177.211 176.094 -0.060 0.000 1.070 215 V CA 0.453 62.754 62.300 0.002 0.000 1.074 215 V CB 1.361 33.196 31.823 0.020 0.000 1.012 215 V HN 0.160 nan 8.190 nan 0.000 0.482 216 D N 1.042 121.390 120.400 -0.086 0.000 2.162 216 D HA 0.082 4.722 4.640 0.000 0.000 0.205 216 D C -0.387 175.539 176.300 -0.623 0.000 0.964 216 D CA 1.850 55.660 54.000 -0.316 0.000 0.847 216 D CB 0.230 40.905 40.800 -0.208 0.000 0.988 216 D HN 0.706 nan 8.370 nan 0.000 0.480 217 Y N -0.205 120.116 120.300 0.035 0.000 2.470 217 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 217 Y C -0.125 175.808 175.900 0.055 0.000 1.021 217 Y CA -1.135 57.000 58.100 0.058 0.000 1.025 217 Y CB 1.647 40.160 38.460 0.088 0.000 1.266 217 Y HN -0.255 nan 8.280 nan 0.000 0.448 218 M N 1.711 121.435 119.600 0.207 0.000 2.311 218 M HA 0.835 5.315 4.480 0.000 0.000 0.325 218 M C -1.780 174.619 176.300 0.165 0.000 1.061 218 M CA -1.068 54.320 55.300 0.146 0.000 0.957 218 M CB 1.887 34.542 32.600 0.091 0.000 1.646 218 M HN 0.297 nan 8.290 nan 0.000 0.434 219 V N 5.119 125.121 119.914 0.147 0.000 2.370 219 V HA 0.527 4.647 4.120 0.000 0.000 0.279 219 V C -0.196 175.957 176.094 0.098 0.000 1.029 219 V CA -0.355 62.034 62.300 0.147 0.000 0.870 219 V CB 1.224 33.144 31.823 0.161 0.000 0.984 219 V HN 0.794 nan 8.190 nan 0.000 0.451 220 I N 3.832 124.456 120.570 0.091 0.000 2.466 220 I HA 0.638 4.808 4.170 0.000 0.000 0.289 220 I C 0.857 176.991 176.117 0.028 0.000 1.026 220 I CA -0.208 61.124 61.300 0.054 0.000 1.078 220 I CB 2.017 40.049 38.000 0.055 0.000 1.249 220 I HN 0.694 nan 8.210 nan 0.000 0.429 221 G N 4.204 113.000 108.800 -0.008 0.000 2.560 221 G HA2 0.157 4.117 3.960 0.000 0.000 0.212 221 G HA3 0.157 4.117 3.960 0.000 0.000 0.212 221 G C 1.137 175.977 174.900 -0.100 0.000 2.038 221 G CA -0.164 44.904 45.100 -0.054 0.000 0.728 221 G HN 0.499 nan 8.290 nan 0.000 0.784 222 R N 1.093 121.534 120.500 -0.099 0.000 2.119 222 R HA -0.110 4.230 4.340 0.000 0.000 0.246 222 R C -0.306 175.942 176.300 -0.087 0.000 1.146 222 R CA 2.115 58.149 56.100 -0.109 0.000 0.962 222 R CB -1.055 29.195 30.300 -0.083 0.000 0.863 222 R HN 0.297 nan 8.270 nan 0.000 0.442 223 P HA -0.143 nan 4.420 nan 0.000 0.219 223 P C 1.031 178.304 177.300 -0.044 0.000 1.146 223 P CA 1.123 64.200 63.100 -0.037 0.000 0.808 223 P CB 0.190 31.881 31.700 -0.016 0.000 0.779 224 V N -0.972 118.899 119.914 -0.072 0.000 2.521 224 V HA -0.105 4.015 4.120 0.000 0.000 0.239 224 V C 2.481 178.466 176.094 -0.181 0.000 1.053 224 V CA 2.221 64.463 62.300 -0.096 0.000 1.073 224 V CB -1.468 30.300 31.823 -0.092 0.000 0.746 224 V HN 0.179 nan 8.190 nan 0.000 0.476 225 T N -2.247 112.153 114.554 -0.256 0.000 2.962 225 T HA -0.218 4.132 4.350 0.000 0.000 0.270 225 T C 1.597 176.176 174.700 -0.202 0.000 1.088 225 T CA 1.370 63.285 62.100 -0.308 0.000 1.127 225 T CB -0.235 68.343 68.868 -0.483 0.000 0.883 225 T HN 0.434 nan 8.240 nan 0.000 0.493 226 Q N 1.443 121.150 119.800 -0.154 0.000 2.451 226 Q HA 0.129 4.469 4.340 0.000 0.000 0.206 226 Q C 0.741 176.709 176.000 -0.053 0.000 0.947 226 Q CA 0.126 55.868 55.803 -0.101 0.000 0.937 226 Q CB 0.200 28.885 28.738 -0.089 0.000 1.025 226 Q HN 0.746 nan 8.270 nan 0.000 0.511 227 S N -1.249 114.423 115.700 -0.045 0.000 2.654 227 S HA 0.401 4.871 4.470 0.000 0.000 0.283 227 S C -0.134 174.471 174.600 0.009 0.000 1.180 227 S CA -0.965 57.227 58.200 -0.013 0.000 1.021 227 S CB 1.949 65.146 63.200 -0.006 0.000 1.018 227 S HN 0.036 nan 8.310 nan 0.000 0.532 228 V N 1.762 121.689 119.914 0.020 0.000 2.775 228 V HA 0.299 4.419 4.120 0.000 0.000 0.299 228 V C 0.050 176.173 176.094 0.048 0.000 1.062 228 V CA 0.551 62.873 62.300 0.036 0.000 1.063 228 V CB 0.485 32.326 31.823 0.030 0.000 0.994 228 V HN 1.206 nan 8.190 nan 0.000 0.483 229 D N 4.862 125.304 120.400 0.069 0.000 2.828 229 D HA -0.114 4.526 4.640 0.000 0.000 0.241 229 D C -1.488 174.876 176.300 0.106 0.000 1.142 229 D CA 0.817 54.870 54.000 0.088 0.000 0.755 229 D CB -0.125 40.714 40.800 0.065 0.000 1.014 229 D HN 0.573 nan 8.370 nan 0.000 0.420 230 P HA -0.091 nan 4.420 nan 0.000 0.221 230 P C 1.389 178.854 177.300 0.275 0.000 1.150 230 P CA 1.417 64.584 63.100 0.111 0.000 0.800 230 P CB 0.033 31.689 31.700 -0.074 0.000 0.787 231 A N 0.705 123.746 122.820 0.368 0.000 1.902 231 A HA -0.240 4.080 4.320 0.000 0.000 0.217 231 A C 2.501 180.190 177.584 0.176 0.000 1.181 231 A CA 2.148 54.368 52.037 0.305 0.000 0.623 231 A CB -1.458 17.639 19.000 0.163 0.000 0.818 231 A HN 0.185 nan 8.150 nan 0.000 0.443 232 Q N -0.119 119.758 119.800 0.128 0.000 2.124 232 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 232 Q C 1.855 177.904 176.000 0.081 0.000 0.977 232 Q CA 2.639 58.493 55.803 0.085 0.000 0.850 232 Q CB -0.979 27.798 28.738 0.065 0.000 0.901 232 Q HN 0.540 nan 8.270 nan 0.000 0.429 233 T N 1.627 116.234 114.554 0.088 0.000 2.821 233 T HA -0.065 4.285 4.350 0.000 0.000 0.267 233 T C 1.535 176.285 174.700 0.083 0.000 1.046 233 T CA 1.010 63.151 62.100 0.068 0.000 1.139 233 T CB -0.301 68.595 68.868 0.048 0.000 0.871 233 T HN 0.276 nan 8.240 nan 0.000 0.454 234 L N 1.490 122.791 121.223 0.129 0.000 2.083 234 L HA -0.037 4.303 4.340 0.000 0.000 0.209 234 L C 2.320 179.254 176.870 0.105 0.000 1.083 234 L CA 1.905 56.833 54.840 0.145 0.000 0.752 234 L CB -0.706 41.504 42.059 0.251 0.000 0.899 234 L HN 0.238 nan 8.230 nan 0.000 0.433 235 K N -0.113 120.343 120.400 0.094 0.000 2.026 235 K HA -0.158 4.162 4.320 0.000 0.000 0.208 235 K C 2.050 178.680 176.600 0.050 0.000 1.048 235 K CA 1.467 57.792 56.287 0.064 0.000 0.929 235 K CB -0.064 32.469 32.500 0.055 0.000 0.713 235 K HN 0.372 nan 8.250 nan 0.000 0.439 236 A N 1.587 124.436 122.820 0.049 0.000 1.883 236 A HA -0.159 4.161 4.320 0.000 0.000 0.217 236 A C 2.135 179.740 177.584 0.035 0.000 1.186 236 A CA 1.644 53.703 52.037 0.037 0.000 0.624 236 A CB -0.664 18.356 19.000 0.034 0.000 0.822 236 A HN 0.378 nan 8.150 nan 0.000 0.444 237 I N -0.006 120.589 120.570 0.043 0.000 2.118 237 I HA -0.318 3.852 4.170 0.000 0.000 0.241 237 I C 2.231 178.370 176.117 0.037 0.000 1.070 237 I CA 1.481 62.805 61.300 0.040 0.000 1.327 237 I CB -0.518 37.512 38.000 0.049 0.000 1.034 237 I HN 0.328 nan 8.210 nan 0.000 0.405 238 N N 1.002 119.728 118.700 0.043 0.000 2.149 238 N HA -0.173 4.567 4.740 0.000 0.000 0.188 238 N C 1.848 177.372 175.510 0.024 0.000 1.019 238 N CA 1.649 54.720 53.050 0.034 0.000 0.857 238 N CB -0.381 38.128 38.487 0.037 0.000 0.997 238 N HN 0.400 nan 8.380 nan 0.000 0.426 239 A N 0.411 123.245 122.820 0.024 0.000 1.908 239 A HA -0.116 4.204 4.320 0.000 0.000 0.218 239 A C 2.483 180.076 177.584 0.014 0.000 1.181 239 A CA 1.857 53.904 52.037 0.017 0.000 0.627 239 A CB -0.775 18.236 19.000 0.018 0.000 0.818 239 A HN 0.284 nan 8.150 nan 0.000 0.445 240 S N -0.191 115.519 115.700 0.016 0.000 2.399 240 S HA -0.053 4.417 4.470 0.000 0.000 0.231 240 S C 1.224 175.830 174.600 0.011 0.000 1.022 240 S CA 1.064 59.272 58.200 0.013 0.000 0.983 240 S CB -0.423 62.787 63.200 0.015 0.000 0.803 240 S HN 0.506 nan 8.310 nan 0.000 0.480 241 L N 1.365 122.596 121.223 0.012 0.000 2.801 241 L HA 0.148 4.488 4.340 0.000 0.000 0.250 241 L C 0.510 177.382 176.870 0.003 0.000 1.222 241 L CA 0.182 55.027 54.840 0.007 0.000 1.054 241 L CB -0.643 41.422 42.059 0.009 0.000 1.330 241 L HN 0.295 nan 8.230 nan 0.000 0.426 242 Q N 0.000 119.802 119.800 0.004 0.000 2.315 242 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 242 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 242 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 242 Q HN 0.000 nan 8.270 nan 0.000 0.481