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 3gbh_1_D DATA FIRST_RESID 2 DATA SEQUENCE QKLTRINDFN EVLNSRKSVK VFDENYKIPR EEXDEIITKA TKAPSSVNXQ DATA SEQUENCE PWRIAVVQSD EXKEKVKESF GFNSRQLTTS SAXLIIFGDL QNYEKAEQIY DATA SEQUENCE GDAVEQQLXT EDIKAQLLDW ILPYYKNLSR EGXKDIVNID SSLXAXQLXL DATA SEQUENCE TAKAHGYDTN PIGGFDKENI ADIIGYDSDR YVPVLAIAIG KKAQDAHDSV DATA SEQUENCE RLPIDDVREF L 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 2 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 2 Q CB 0.000 nan 28.738 nan 0.000 1.108 3 K N 1.703 122.088 120.400 -0.025 0.000 2.518 3 K HA 0.538 4.861 4.320 0.004 0.000 0.276 3 K C 0.361 176.921 176.600 -0.067 0.000 0.974 3 K CA 0.178 56.448 56.287 -0.029 0.000 0.986 3 K CB 0.401 32.886 32.500 -0.025 0.000 0.901 3 K HN 1.266 nan 8.250 nan 0.000 0.497 4 L N 3.216 124.387 121.223 -0.087 0.000 2.369 4 L HA 0.235 4.577 4.340 0.004 0.000 0.279 4 L C -0.357 176.426 176.870 -0.145 0.000 1.108 4 L CA 0.632 55.373 54.840 -0.165 0.000 0.852 4 L CB 0.236 42.164 42.059 -0.219 0.000 1.169 4 L HN 0.846 nan 8.230 nan 0.000 0.452 5 T N 6.326 120.789 114.554 -0.151 0.000 2.821 5 T HA 0.404 4.757 4.350 0.004 0.000 0.307 5 T C 0.412 175.029 174.700 -0.138 0.000 1.034 5 T CA -0.610 61.419 62.100 -0.118 0.000 0.953 5 T CB 0.781 69.597 68.868 -0.088 0.000 0.968 5 T HN 0.463 nan 8.240 nan 0.000 0.462 6 R N 2.632 123.048 120.500 -0.139 0.000 2.734 6 R HA 0.358 4.700 4.340 0.004 0.000 0.266 6 R C -0.192 176.045 176.300 -0.106 0.000 1.044 6 R CA 0.024 56.036 56.100 -0.147 0.000 1.128 6 R CB 0.595 30.802 30.300 -0.156 0.000 1.010 6 R HN 0.581 nan 8.270 nan 0.000 0.461 7 I N 1.547 122.059 120.570 -0.097 0.000 2.439 7 I HA 0.087 4.259 4.170 0.004 0.000 0.285 7 I C 0.691 176.775 176.117 -0.054 0.000 1.021 7 I CA -0.378 60.882 61.300 -0.067 0.000 1.091 7 I CB 1.841 39.804 38.000 -0.062 0.000 1.242 7 I HN 0.585 nan 8.210 nan 0.000 0.439 8 N N 3.310 121.987 118.700 -0.037 0.000 2.368 8 N HA -0.068 4.674 4.740 0.004 0.000 0.176 8 N C 0.296 175.818 175.510 0.020 0.000 1.021 8 N CA 0.484 53.525 53.050 -0.015 0.000 0.888 8 N CB 0.394 38.871 38.487 -0.016 0.000 0.995 8 N HN 0.660 nan 8.380 nan 0.000 0.437 9 D N -0.879 119.530 120.400 0.016 0.000 2.312 9 D HA 0.020 4.662 4.640 0.004 0.000 0.252 9 D C 0.845 177.182 176.300 0.061 0.000 1.150 9 D CA -0.328 53.702 54.000 0.049 0.000 0.870 9 D CB 0.301 41.117 40.800 0.027 0.000 1.153 9 D HN 0.082 nan 8.370 nan 0.000 0.457 10 F N 4.336 124.285 119.950 -0.002 0.000 2.065 10 F HA -0.262 4.268 4.527 0.004 0.000 0.298 10 F C 1.741 177.544 175.800 0.004 0.000 1.112 10 F CA 1.657 59.658 58.000 0.003 0.000 1.212 10 F CB -0.267 38.737 39.000 0.006 0.000 0.975 10 F HN 0.440 nan 8.300 nan 0.000 0.476 11 N N 0.502 119.203 118.700 0.001 0.000 2.149 11 N HA -0.225 4.517 4.740 0.004 0.000 0.188 11 N C 1.924 177.349 175.510 -0.142 0.000 1.019 11 N CA 1.566 54.563 53.050 -0.088 0.000 0.857 11 N CB -0.553 37.963 38.487 0.049 0.000 0.997 11 N HN 0.587 nan 8.380 nan 0.000 0.426 12 E N 0.393 120.537 120.200 -0.093 0.000 2.152 12 E HA -0.071 4.281 4.350 0.004 0.000 0.192 12 E C 1.709 178.238 176.600 -0.118 0.000 0.983 12 E CA 0.469 56.819 56.400 -0.082 0.000 0.818 12 E CB 0.277 29.948 29.700 -0.047 0.000 0.758 12 E HN 0.023 nan 8.360 nan 0.000 0.467 13 V N 1.380 121.194 119.914 -0.168 0.000 2.270 13 V HA -0.259 3.863 4.120 0.004 0.000 0.245 13 V C 2.469 178.436 176.094 -0.212 0.000 1.043 13 V CA 1.649 63.845 62.300 -0.173 0.000 1.014 13 V CB -0.544 31.175 31.823 -0.174 0.000 0.645 13 V HN 0.352 nan 8.190 nan 0.000 0.447 14 L N 0.497 121.504 121.223 -0.361 0.000 2.013 14 L HA -0.238 4.104 4.340 0.004 0.000 0.212 14 L C 2.432 179.209 176.870 -0.155 0.000 1.073 14 L CA 2.000 56.661 54.840 -0.298 0.000 0.753 14 L CB -0.503 41.295 42.059 -0.435 0.000 0.890 14 L HN 0.380 nan 8.230 nan 0.000 0.432 15 N N -0.667 117.952 118.700 -0.134 0.000 2.289 15 N HA -0.128 4.614 4.740 0.004 0.000 0.184 15 N C 1.685 177.159 175.510 -0.060 0.000 1.016 15 N CA 1.527 54.531 53.050 -0.077 0.000 0.872 15 N CB -0.168 38.283 38.487 -0.060 0.000 0.973 15 N HN 0.334 nan 8.380 nan 0.000 0.433 16 S N -0.207 115.453 115.700 -0.067 0.000 2.535 16 S HA 0.091 4.563 4.470 0.004 0.000 0.214 16 S C 0.826 175.404 174.600 -0.037 0.000 0.980 16 S CA -0.348 57.823 58.200 -0.049 0.000 0.907 16 S CB 0.663 63.833 63.200 -0.051 0.000 0.790 16 S HN 0.139 nan 8.310 nan 0.000 0.510 17 R N 3.169 123.644 120.500 -0.043 0.000 2.345 17 R HA 0.245 4.587 4.340 0.004 0.000 0.331 17 R C -0.602 175.694 176.300 -0.007 0.000 1.067 17 R CA 0.608 56.695 56.100 -0.021 0.000 0.962 17 R CB -0.360 29.921 30.300 -0.031 0.000 0.987 17 R HN 0.313 nan 8.270 nan 0.000 0.451 18 K N 1.250 121.653 120.400 0.005 0.000 2.509 18 K HA 0.287 4.609 4.320 0.004 0.000 0.266 18 K C -0.741 175.873 176.600 0.024 0.000 0.987 18 K CA -0.798 55.495 56.287 0.010 0.000 0.868 18 K CB 1.885 34.384 32.500 -0.002 0.000 1.421 18 K HN 0.240 nan 8.250 nan 0.000 0.444 19 S N 1.514 117.231 115.700 0.028 0.000 2.416 19 S HA 0.157 4.629 4.470 0.004 0.000 0.302 19 S C -0.238 174.362 174.600 0.000 0.000 1.120 19 S CA -0.587 57.637 58.200 0.039 0.000 1.067 19 S CB 0.123 63.353 63.200 0.050 0.000 1.057 19 S HN 0.231 nan 8.310 nan 0.000 0.518 20 V N 5.256 125.152 119.914 -0.030 0.000 2.465 20 V HA 0.269 4.391 4.120 0.004 0.000 0.279 20 V C 0.854 176.753 176.094 -0.325 0.000 1.045 20 V CA -0.169 62.011 62.300 -0.199 0.000 0.938 20 V CB 1.471 33.136 31.823 -0.264 0.000 0.986 20 V HN 0.809 nan 8.190 nan 0.000 0.467 21 K N 2.877 123.074 120.400 -0.338 0.000 2.402 21 K HA 0.335 4.657 4.320 0.004 0.000 0.204 21 K C -0.650 175.758 176.600 -0.321 0.000 1.056 21 K CA 0.150 56.297 56.287 -0.235 0.000 1.069 21 K CB 1.380 33.849 32.500 -0.052 0.000 0.888 21 K HN 0.461 nan 8.250 nan 0.000 0.546 22 V N 2.076 121.673 119.914 -0.529 0.000 2.525 22 V HA 0.414 4.536 4.120 0.004 0.000 0.299 22 V C -0.945 174.833 176.094 -0.526 0.000 1.034 22 V CA -0.826 61.263 62.300 -0.352 0.000 0.863 22 V CB 0.971 32.692 31.823 -0.170 0.000 0.999 22 V HN -0.017 nan 8.190 nan 0.000 0.423 23 F N 1.250 121.200 119.950 -0.001 0.000 2.557 23 F HA 0.536 5.065 4.527 0.003 0.000 0.336 23 F C 0.418 176.227 175.800 0.014 0.000 1.058 23 F CA -0.949 57.053 58.000 0.004 0.000 0.988 23 F CB 0.982 39.981 39.000 -0.000 0.000 1.275 23 F HN 0.411 nan 8.300 nan 0.000 0.488 24 D N 0.992 121.540 120.400 0.246 0.000 2.325 24 D HA 0.073 4.715 4.640 0.004 0.000 0.251 24 D C 0.611 177.013 176.300 0.169 0.000 1.196 24 D CA 0.292 54.392 54.000 0.167 0.000 0.866 24 D CB 0.811 41.707 40.800 0.160 0.000 1.101 24 D HN 0.593 nan 8.370 nan 0.000 0.476 25 E N 2.389 122.658 120.200 0.115 0.000 2.338 25 E HA -0.097 4.255 4.350 0.004 0.000 0.197 25 E C 0.554 177.192 176.600 0.064 0.000 1.007 25 E CA 0.416 56.863 56.400 0.077 0.000 0.849 25 E CB 0.285 30.016 29.700 0.051 0.000 0.774 25 E HN 0.421 nan 8.360 nan 0.000 0.506 26 N N -0.206 118.546 118.700 0.086 0.000 2.280 26 N HA -0.034 4.708 4.740 0.004 0.000 0.192 26 N C -0.767 174.791 175.510 0.081 0.000 1.109 26 N CA 0.227 53.316 53.050 0.064 0.000 0.855 26 N CB 0.323 38.848 38.487 0.063 0.000 0.974 26 N HN 0.127 nan 8.380 nan 0.000 0.482 27 Y N 1.543 121.856 120.300 0.022 0.000 2.334 27 Y HA 0.306 4.857 4.550 0.003 0.000 0.336 27 Y C -0.694 175.198 175.900 -0.014 0.000 0.960 27 Y CA -0.819 57.297 58.100 0.026 0.000 1.164 27 Y CB 0.716 39.217 38.460 0.068 0.000 1.155 27 Y HN -0.320 nan 8.280 nan 0.000 0.478 28 K N 7.372 127.513 120.400 -0.431 0.000 2.270 28 K HA 0.422 4.744 4.320 0.004 0.000 0.255 28 K C -0.852 175.514 176.600 -0.390 0.000 0.936 28 K CA -0.679 55.442 56.287 -0.278 0.000 0.809 28 K CB 2.211 34.589 32.500 -0.203 0.000 1.131 28 K HN 0.746 nan 8.250 nan 0.000 0.427 29 I N 4.501 124.962 120.570 -0.181 0.000 2.452 29 I HA 0.077 4.249 4.170 0.004 0.000 0.287 29 I C -1.820 174.231 176.117 -0.110 0.000 1.079 29 I CA -1.751 59.476 61.300 -0.121 0.000 1.387 29 I CB 0.365 38.190 38.000 -0.292 0.000 1.404 29 I HN 0.185 nan 8.210 nan 0.000 0.522 30 P HA 0.069 nan 4.420 nan 0.000 0.266 30 P C 0.484 177.764 177.300 -0.032 0.000 1.195 30 P CA -0.344 62.733 63.100 -0.039 0.000 0.768 30 P CB 0.513 32.217 31.700 0.008 0.000 0.838 31 R N 2.439 122.916 120.500 -0.039 0.000 2.105 31 R HA -0.167 4.175 4.340 0.004 0.000 0.239 31 R C 1.524 177.813 176.300 -0.019 0.000 1.135 31 R CA 1.711 57.789 56.100 -0.037 0.000 0.967 31 R CB -0.600 29.681 30.300 -0.031 0.000 0.861 31 R HN 0.596 nan 8.270 nan 0.000 0.442 32 E N 0.652 120.850 120.200 -0.002 0.000 2.110 32 E HA -0.106 4.246 4.350 0.004 0.000 0.193 32 E C 1.037 177.652 176.600 0.026 0.000 0.988 32 E CA 0.649 57.057 56.400 0.014 0.000 0.804 32 E CB -0.021 29.694 29.700 0.024 0.000 0.745 32 E HN 0.406 nan 8.360 nan 0.000 0.458 36 E N 1.207 121.396 120.200 -0.020 0.000 2.072 36 E HA -0.063 4.289 4.350 0.004 0.000 0.191 36 E C 2.012 178.579 176.600 -0.055 0.000 0.985 36 E CA 0.898 57.297 56.400 -0.002 0.000 0.801 36 E CB 0.042 29.781 29.700 0.064 0.000 0.750 36 E HN 0.235 nan 8.360 nan 0.000 0.452 37 I N 0.810 121.280 120.570 -0.166 0.000 2.179 37 I HA -0.291 3.882 4.170 0.004 0.000 0.242 37 I C 2.373 178.426 176.117 -0.108 0.000 1.088 37 I CA 1.051 62.228 61.300 -0.206 0.000 1.357 37 I CB -0.187 37.656 38.000 -0.261 0.000 1.051 37 I HN 0.214 nan 8.210 nan 0.000 0.409 38 I N 0.089 120.605 120.570 -0.089 0.000 2.315 38 I HA -0.241 3.931 4.170 0.004 0.000 0.248 38 I C 2.511 178.596 176.117 -0.054 0.000 1.117 38 I CA 1.328 62.582 61.300 -0.076 0.000 1.404 38 I CB -0.494 37.473 38.000 -0.055 0.000 1.071 38 I HN 0.226 nan 8.210 nan 0.000 0.419 39 T N 0.796 115.336 114.554 -0.022 0.000 2.684 39 T HA -0.215 4.137 4.350 0.004 0.000 0.267 39 T C 1.909 176.612 174.700 0.004 0.000 1.036 39 T CA 1.422 63.526 62.100 0.006 0.000 1.148 39 T CB -0.177 68.703 68.868 0.019 0.000 0.863 39 T HN 0.308 nan 8.240 nan 0.000 0.436 40 K N 1.027 121.427 120.400 -0.001 0.000 2.026 40 K HA 0.021 4.344 4.320 0.004 0.000 0.208 40 K C 2.719 179.304 176.600 -0.026 0.000 1.048 40 K CA 1.182 57.475 56.287 0.010 0.000 0.929 40 K CB -0.342 32.181 32.500 0.039 0.000 0.713 40 K HN 0.286 nan 8.250 nan 0.000 0.439 41 A N 1.363 124.139 122.820 -0.073 0.000 1.908 41 A HA -0.174 4.148 4.320 0.004 0.000 0.218 41 A C 2.182 179.621 177.584 -0.241 0.000 1.181 41 A CA 2.309 54.256 52.037 -0.150 0.000 0.627 41 A CB -1.117 17.768 19.000 -0.190 0.000 0.818 41 A HN 0.505 nan 8.150 nan 0.000 0.445 42 T N -2.453 111.983 114.554 -0.197 0.000 3.160 42 T HA 0.080 4.432 4.350 0.004 0.000 0.257 42 T C 1.281 176.026 174.700 0.076 0.000 1.147 42 T CA 1.009 63.012 62.100 -0.161 0.000 1.064 42 T CB -0.238 68.665 68.868 0.059 0.000 0.949 42 T HN 0.523 nan 8.240 nan 0.000 0.526 43 K N 1.278 121.697 120.400 0.031 0.000 2.504 43 K HA 0.343 4.665 4.320 0.004 0.000 0.195 43 K C 1.232 177.887 176.600 0.091 0.000 1.036 43 K CA 0.060 56.393 56.287 0.077 0.000 0.984 43 K CB -0.202 32.328 32.500 0.049 0.000 0.788 43 K HN 0.535 nan 8.250 nan 0.000 0.488 44 A N 3.312 126.154 122.820 0.037 0.000 2.536 44 A HA 0.082 4.404 4.320 0.004 0.000 0.234 44 A C -1.996 175.743 177.584 0.257 0.000 1.076 44 A CA -0.838 51.241 52.037 0.069 0.000 0.769 44 A CB -0.270 18.665 19.000 -0.108 0.000 1.020 44 A HN 0.035 nan 8.150 nan 0.000 0.508 45 P HA 0.435 nan 4.420 nan 0.000 0.278 45 P C -0.627 176.872 177.300 0.331 0.000 1.258 45 P CA -0.187 63.053 63.100 0.234 0.000 0.811 45 P CB 1.300 33.092 31.700 0.154 0.000 1.063 46 S N -1.467 114.367 115.700 0.223 0.000 2.565 46 S HA 0.352 4.824 4.470 0.004 0.000 0.269 46 S C -0.498 174.174 174.600 0.121 0.000 1.153 46 S CA -0.846 57.454 58.200 0.168 0.000 0.835 46 S CB 0.827 64.005 63.200 -0.037 0.000 1.122 46 S HN 0.421 nan 8.310 nan 0.000 0.462 47 S N 1.425 117.216 115.700 0.152 0.000 2.546 47 S HA 0.232 4.705 4.470 0.004 0.000 0.290 47 S C 1.275 175.951 174.600 0.126 0.000 1.290 47 S CA 0.235 58.553 58.200 0.197 0.000 1.069 47 S CB -0.736 62.647 63.200 0.305 0.000 0.846 47 S HN 2.163 nan 8.310 nan 0.000 0.495 48 V N 1.763 121.734 119.914 0.096 0.000 4.075 48 V HA -0.319 3.803 4.120 0.004 0.000 0.218 48 V C 0.241 176.350 176.094 0.025 0.000 0.527 48 V CA 1.257 63.568 62.300 0.017 0.000 0.911 48 V CB -3.003 28.710 31.823 -0.183 0.000 0.963 48 V HN 1.281 nan 8.190 nan 0.000 1.147 52 P HA -0.023 nan 4.420 nan 0.000 0.249 52 P C -0.449 176.804 177.300 -0.078 0.000 1.229 52 P CA 0.211 63.157 63.100 -0.256 0.000 0.788 52 P CB -0.112 31.538 31.700 -0.083 0.000 1.072 53 W N 1.475 122.838 121.300 0.105 0.000 2.261 53 W HA 0.569 5.232 4.660 0.004 0.000 0.323 53 W C 0.025 176.607 176.519 0.105 0.000 1.243 53 W CA -0.803 56.611 57.345 0.114 0.000 1.210 53 W CB 0.155 29.670 29.460 0.092 0.000 1.149 53 W HN -0.279 nan 8.180 nan 0.000 0.562 54 R N 3.974 124.710 120.500 0.394 0.000 2.538 54 R HA 0.491 4.833 4.340 0.004 0.000 0.292 54 R C -1.246 175.223 176.300 0.283 0.000 1.008 54 R CA -1.105 55.142 56.100 0.244 0.000 0.896 54 R CB 1.763 32.102 30.300 0.065 0.000 1.187 54 R HN 0.730 nan 8.270 nan 0.000 0.440 55 I N 1.824 122.518 120.570 0.206 0.000 2.362 55 I HA 0.405 4.578 4.170 0.004 0.000 0.289 55 I C 0.236 176.472 176.117 0.199 0.000 0.994 55 I CA -0.909 60.510 61.300 0.197 0.000 1.158 55 I CB 2.030 40.090 38.000 0.099 0.000 1.315 55 I HN 0.534 nan 8.210 nan 0.000 0.451 56 A N 6.864 129.855 122.820 0.286 0.000 2.279 56 A HA 0.542 4.865 4.320 0.004 0.000 0.306 56 A C -0.195 177.444 177.584 0.090 0.000 1.300 56 A CA -0.388 51.783 52.037 0.224 0.000 0.925 56 A CB 0.335 19.504 19.000 0.282 0.000 1.152 56 A HN 0.505 nan 8.150 nan 0.000 0.544 57 V N 4.826 124.762 119.914 0.035 0.000 2.299 57 V HA 0.091 4.213 4.120 0.004 0.000 0.255 57 V C 0.152 176.217 176.094 -0.049 0.000 1.100 57 V CA -0.306 61.979 62.300 -0.026 0.000 0.938 57 V CB 0.692 32.492 31.823 -0.039 0.000 1.139 57 V HN 0.564 nan 8.190 nan 0.000 0.490 58 V N 6.175 126.045 119.914 -0.074 0.000 2.352 58 V HA 0.149 4.272 4.120 0.004 0.000 0.253 58 V C 0.939 176.960 176.094 -0.122 0.000 1.083 58 V CA 0.294 62.538 62.300 -0.095 0.000 0.993 58 V CB 0.427 32.181 31.823 -0.117 0.000 1.111 58 V HN 0.913 nan 8.190 nan 0.000 0.490 59 Q N 2.017 121.756 119.800 -0.100 0.000 2.423 59 Q HA 0.106 4.448 4.340 0.004 0.000 0.231 59 Q C 1.212 177.158 176.000 -0.090 0.000 0.894 59 Q CA 0.249 55.989 55.803 -0.106 0.000 0.938 59 Q CB 0.535 29.216 28.738 -0.096 0.000 1.079 59 Q HN 0.787 nan 8.270 nan 0.000 0.552 60 S N 0.933 116.588 115.700 -0.074 0.000 2.572 60 S HA 0.019 4.492 4.470 0.004 0.000 0.279 60 S C 0.413 174.976 174.600 -0.062 0.000 1.341 60 S CA -0.481 57.682 58.200 -0.061 0.000 1.043 60 S CB 0.898 64.068 63.200 -0.050 0.000 0.887 60 S HN 0.021 nan 8.310 nan 0.000 0.516 61 D N 0.889 121.258 120.400 -0.052 0.000 2.178 61 D HA -0.047 4.596 4.640 0.004 0.000 0.201 61 D C 1.025 177.300 176.300 -0.041 0.000 0.980 61 D CA 0.941 54.913 54.000 -0.046 0.000 0.842 61 D CB -0.341 40.438 40.800 -0.035 0.000 0.948 61 D HN 0.828 nan 8.370 nan 0.000 0.472 65 E N 2.549 122.727 120.200 -0.037 0.000 2.110 65 E HA -0.071 4.281 4.350 0.004 0.000 0.193 65 E C 1.413 178.013 176.600 -0.001 0.000 0.988 65 E CA 1.661 58.051 56.400 -0.017 0.000 0.804 65 E CB 0.206 29.896 29.700 -0.016 0.000 0.745 65 E HN 0.159 nan 8.360 nan 0.000 0.458 66 K N -0.373 120.025 120.400 -0.003 0.000 2.097 66 K HA -0.089 4.233 4.320 0.004 0.000 0.206 66 K C 1.915 178.540 176.600 0.040 0.000 1.049 66 K CA 1.488 57.781 56.287 0.010 0.000 0.933 66 K CB -0.029 32.470 32.500 -0.002 0.000 0.717 66 K HN 0.274 nan 8.250 nan 0.000 0.442 67 V N -1.672 118.277 119.914 0.058 0.000 3.647 67 V HA 0.084 4.206 4.120 0.004 0.000 0.279 67 V C 1.829 178.057 176.094 0.223 0.000 1.314 67 V CA 0.460 62.854 62.300 0.157 0.000 1.125 67 V CB -0.051 31.900 31.823 0.213 0.000 0.907 67 V HN 0.094 nan 8.190 nan 0.000 0.434 68 K N 1.200 121.665 120.400 0.108 0.000 2.032 68 K HA -0.262 4.060 4.320 0.004 0.000 0.209 68 K C 2.166 178.847 176.600 0.135 0.000 1.048 68 K CA 2.265 58.612 56.287 0.100 0.000 0.927 68 K CB -0.135 32.385 32.500 0.033 0.000 0.712 68 K HN 0.537 nan 8.250 nan 0.000 0.441 69 E N 0.366 120.617 120.200 0.085 0.000 2.077 69 E HA -0.116 4.236 4.350 0.004 0.000 0.193 69 E C 1.705 178.340 176.600 0.058 0.000 0.989 69 E CA 1.832 58.260 56.400 0.046 0.000 0.800 69 E CB -0.155 29.555 29.700 0.017 0.000 0.746 69 E HN 0.254 nan 8.360 nan 0.000 0.452 70 S N -0.560 115.198 115.700 0.096 0.000 2.440 70 S HA -0.114 4.359 4.470 0.004 0.000 0.238 70 S C 1.141 175.732 174.600 -0.015 0.000 1.010 70 S CA 0.799 59.029 58.200 0.051 0.000 0.972 70 S CB -0.320 62.929 63.200 0.081 0.000 0.774 70 S HN 0.282 nan 8.310 nan 0.000 0.501 71 F N 1.347 121.332 119.950 0.057 0.000 2.765 71 F HA 0.274 4.803 4.527 0.003 0.000 0.302 71 F C 1.928 177.752 175.800 0.039 0.000 1.111 71 F CA 0.048 58.092 58.000 0.074 0.000 1.359 71 F CB -0.601 38.418 39.000 0.031 0.000 1.097 71 F HN 0.289 nan 8.300 nan 0.000 0.577 72 G N 1.079 109.922 108.800 0.070 0.000 2.685 72 G HA2 -0.413 3.549 3.960 0.004 0.000 0.329 72 G HA3 -0.413 3.549 3.960 0.004 0.000 0.329 72 G C 0.855 175.712 174.900 -0.073 0.000 1.271 72 G CA 0.767 45.805 45.100 -0.103 0.000 1.003 72 G HN 0.195 nan 8.290 nan 0.000 0.549 73 F N 2.505 122.508 119.950 0.089 0.000 2.802 73 F HA 0.182 4.710 4.527 0.002 0.000 0.300 73 F C 2.210 178.071 175.800 0.100 0.000 1.168 73 F CA 0.888 58.935 58.000 0.079 0.000 1.433 73 F CB 0.042 39.075 39.000 0.055 0.000 1.115 73 F HN 0.171 nan 8.300 nan 0.000 0.582 74 N N -0.472 118.402 118.700 0.289 0.000 2.322 74 N HA -0.027 4.715 4.740 0.004 0.000 0.216 74 N C 1.764 177.397 175.510 0.204 0.000 1.144 74 N CA 0.613 53.821 53.050 0.263 0.000 0.830 74 N CB -0.036 38.655 38.487 0.340 0.000 1.034 74 N HN 0.226 nan 8.380 nan 0.000 0.484 75 S N 0.369 116.170 115.700 0.169 0.000 2.419 75 S HA -0.145 4.328 4.470 0.004 0.000 0.233 75 S C 1.943 176.580 174.600 0.063 0.000 1.016 75 S CA 0.548 58.806 58.200 0.098 0.000 0.974 75 S CB -0.004 63.246 63.200 0.084 0.000 0.786 75 S HN 0.294 nan 8.310 nan 0.000 0.492 76 R N 0.941 121.494 120.500 0.088 0.000 2.119 76 R HA 0.026 4.368 4.340 0.004 0.000 0.222 76 R C 2.391 178.746 176.300 0.093 0.000 1.088 76 R CA 1.105 57.250 56.100 0.075 0.000 0.984 76 R CB -0.248 30.095 30.300 0.072 0.000 0.884 76 R HN 0.431 nan 8.270 nan 0.000 0.447 77 Q N 0.452 120.322 119.800 0.116 0.000 2.061 77 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 77 Q C 1.954 177.993 176.000 0.065 0.000 0.984 77 Q CA 1.665 57.580 55.803 0.186 0.000 0.846 77 Q CB -0.326 28.530 28.738 0.196 0.000 0.902 77 Q HN 0.246 nan 8.270 nan 0.000 0.421 78 L N 0.149 121.332 121.223 -0.066 0.000 1.994 78 L HA -0.189 4.153 4.340 0.004 0.000 0.208 78 L C 1.965 178.759 176.870 -0.127 0.000 1.071 78 L CA 2.191 56.897 54.840 -0.224 0.000 0.745 78 L CB -1.107 40.740 42.059 -0.353 0.000 0.892 78 L HN 0.197 nan 8.230 nan 0.000 0.431 79 T N -0.869 113.653 114.554 -0.052 0.000 2.607 79 T HA -0.227 4.125 4.350 0.004 0.000 0.267 79 T C 1.712 176.414 174.700 0.003 0.000 1.049 79 T CA 2.476 64.564 62.100 -0.021 0.000 1.162 79 T CB -0.783 68.090 68.868 0.010 0.000 0.863 79 T HN 0.717 nan 8.240 nan 0.000 0.424 80 T N 0.803 115.395 114.554 0.064 0.000 3.043 80 T HA 0.068 4.420 4.350 0.004 0.000 0.263 80 T C 1.270 176.041 174.700 0.118 0.000 1.094 80 T CA 0.432 62.604 62.100 0.120 0.000 1.127 80 T CB -0.510 68.466 68.868 0.180 0.000 0.905 80 T HN 0.454 nan 8.240 nan 0.000 0.490 81 S N 1.165 116.870 115.700 0.008 0.000 2.566 81 S HA 0.209 4.681 4.470 0.004 0.000 0.280 81 S C 1.405 175.862 174.600 -0.238 0.000 1.343 81 S CA -0.076 57.928 58.200 -0.327 0.000 1.036 81 S CB 1.207 64.135 63.200 -0.453 0.000 0.866 81 S HN 0.272 nan 8.310 nan 0.000 0.526 82 S N 1.780 117.297 115.700 -0.305 0.000 2.368 82 S HA 0.225 4.697 4.470 0.004 0.000 0.224 82 S C 0.700 175.166 174.600 -0.223 0.000 1.029 82 S CA 0.917 58.994 58.200 -0.205 0.000 0.988 82 S CB -0.729 62.350 63.200 -0.201 0.000 0.838 82 S HN 1.254 nan 8.310 nan 0.000 0.462 86 I N 4.152 124.712 120.570 -0.016 0.000 2.354 86 I HA 0.448 4.620 4.170 0.004 0.000 0.286 86 I C -0.302 175.832 176.117 0.028 0.000 1.007 86 I CA -0.416 60.846 61.300 -0.063 0.000 1.167 86 I CB 1.779 39.770 38.000 -0.016 0.000 1.320 86 I HN 0.416 nan 8.210 nan 0.000 0.458 87 I N 6.492 127.030 120.570 -0.053 0.000 2.304 87 I HA 0.326 4.499 4.170 0.004 0.000 0.291 87 I C -0.540 175.573 176.117 -0.007 0.000 1.018 87 I CA -0.216 61.127 61.300 0.073 0.000 1.260 87 I CB 0.603 38.647 38.000 0.073 0.000 1.390 87 I HN 0.329 nan 8.210 nan 0.000 0.475 88 F N 3.277 123.359 119.950 0.220 0.000 2.470 88 F HA 0.653 5.182 4.527 0.003 0.000 0.329 88 F C 0.909 176.852 175.800 0.239 0.000 1.072 88 F CA -0.676 57.470 58.000 0.243 0.000 0.989 88 F CB 1.722 40.886 39.000 0.274 0.000 1.193 88 F HN 0.355 nan 8.300 nan 0.000 0.481 89 G N 0.655 109.694 108.800 0.399 0.000 2.335 89 G HA2 0.307 4.270 3.960 0.004 0.000 0.316 89 G HA3 0.307 4.270 3.960 0.004 0.000 0.316 89 G C -1.501 173.549 174.900 0.249 0.000 1.129 89 G CA -0.440 44.827 45.100 0.277 0.000 0.899 89 G HN 0.520 nan 8.290 nan 0.000 0.448 90 D N 2.615 123.122 120.400 0.178 0.000 2.338 90 D HA 0.072 4.715 4.640 0.004 0.000 0.255 90 D C 1.531 177.755 176.300 -0.127 0.000 1.237 90 D CA -0.338 53.656 54.000 -0.010 0.000 0.883 90 D CB 0.985 41.805 40.800 0.034 0.000 1.087 90 D HN 0.194 nan 8.370 nan 0.000 0.485 91 L N 2.642 123.748 121.223 -0.195 0.000 2.456 91 L HA -0.083 4.259 4.340 0.004 0.000 0.224 91 L C 1.236 177.974 176.870 -0.220 0.000 1.148 91 L CA 0.798 55.543 54.840 -0.159 0.000 0.825 91 L CB -0.091 41.890 42.059 -0.130 0.000 0.937 91 L HN 0.403 nan 8.230 nan 0.000 0.450 92 Q N -0.298 119.273 119.800 -0.382 0.000 2.241 92 Q HA 0.048 4.390 4.340 0.004 0.000 0.296 92 Q C 1.036 176.585 176.000 -0.752 0.000 0.889 92 Q CA -0.253 55.116 55.803 -0.724 0.000 1.089 92 Q CB 0.253 28.644 28.738 -0.578 0.000 1.195 92 Q HN 0.447 nan 8.270 nan 0.000 0.451 93 N N -0.044 118.409 118.700 -0.412 0.000 2.192 93 N HA -0.299 4.443 4.740 0.004 0.000 0.188 93 N C 1.359 176.759 175.510 -0.184 0.000 1.013 93 N CA 1.683 54.602 53.050 -0.218 0.000 0.863 93 N CB -0.623 37.826 38.487 -0.064 0.000 0.990 93 N HN 0.518 nan 8.380 nan 0.000 0.430 94 Y N -0.642 119.680 120.300 0.036 0.000 2.569 94 Y HA 0.135 4.687 4.550 0.004 0.000 0.293 94 Y C 1.515 177.388 175.900 -0.046 0.000 1.144 94 Y CA 0.265 58.359 58.100 -0.009 0.000 1.321 94 Y CB -0.809 37.668 38.460 0.027 0.000 0.982 94 Y HN 0.110 nan 8.280 nan 0.000 0.558 95 E N 1.252 121.295 120.200 -0.262 0.000 2.209 95 E HA -0.162 4.191 4.350 0.004 0.000 0.196 95 E C 1.303 177.874 176.600 -0.049 0.000 0.993 95 E CA 1.237 57.570 56.400 -0.111 0.000 0.819 95 E CB -0.111 29.477 29.700 -0.187 0.000 0.745 95 E HN 0.636 nan 8.360 nan 0.000 0.477 96 K N -0.103 120.264 120.400 -0.056 0.000 2.417 96 K HA 0.188 4.510 4.320 0.004 0.000 0.196 96 K C 1.694 178.299 176.600 0.009 0.000 1.023 96 K CA 0.200 56.472 56.287 -0.024 0.000 1.122 96 K CB 0.589 33.068 32.500 -0.036 0.000 0.850 96 K HN 0.003 nan 8.250 nan 0.000 0.521 97 A N 2.038 124.857 122.820 -0.001 0.000 1.892 97 A HA -0.222 4.101 4.320 0.004 0.000 0.218 97 A C 2.044 179.634 177.584 0.009 0.000 1.188 97 A CA 1.476 53.493 52.037 -0.032 0.000 0.631 97 A CB -0.187 18.709 19.000 -0.174 0.000 0.822 97 A HN 0.181 nan 8.150 nan 0.000 0.447 98 E N -0.618 119.574 120.200 -0.013 0.000 2.058 98 E HA -0.246 4.107 4.350 0.004 0.000 0.194 98 E C 2.236 178.862 176.600 0.043 0.000 0.997 98 E CA 1.556 57.960 56.400 0.006 0.000 0.801 98 E CB -0.368 29.327 29.700 -0.007 0.000 0.746 98 E HN 0.840 nan 8.360 nan 0.000 0.450 99 Q N 0.332 120.153 119.800 0.034 0.000 2.020 99 Q HA -0.161 4.181 4.340 0.004 0.000 0.202 99 Q C 2.386 178.417 176.000 0.050 0.000 0.982 99 Q CA 1.482 57.304 55.803 0.032 0.000 0.838 99 Q CB -0.157 28.590 28.738 0.016 0.000 0.899 99 Q HN 0.241 nan 8.270 nan 0.000 0.423 100 I N -0.247 120.369 120.570 0.077 0.000 2.142 100 I HA -0.290 3.883 4.170 0.004 0.000 0.240 100 I C 1.950 178.098 176.117 0.051 0.000 1.078 100 I CA 1.298 62.635 61.300 0.061 0.000 1.343 100 I CB -0.311 37.742 38.000 0.087 0.000 1.046 100 I HN 0.273 nan 8.210 nan 0.000 0.405 101 Y N 0.773 121.040 120.300 -0.054 0.000 2.314 101 Y HA -0.041 4.511 4.550 0.004 0.000 0.293 101 Y C 2.553 178.431 175.900 -0.037 0.000 1.129 101 Y CA 1.066 59.133 58.100 -0.054 0.000 1.201 101 Y CB -1.105 37.309 38.460 -0.077 0.000 0.999 101 Y HN 0.100 nan 8.280 nan 0.000 0.541 102 G N -0.337 108.532 108.800 0.115 0.000 2.432 102 G HA2 -0.235 3.727 3.960 0.004 0.000 0.219 102 G HA3 -0.235 3.727 3.960 0.004 0.000 0.219 102 G C 1.276 176.192 174.900 0.026 0.000 1.135 102 G CA 1.227 46.360 45.100 0.055 0.000 0.767 102 G HN 0.260 nan 8.290 nan 0.000 0.550 103 D N 0.947 121.356 120.400 0.015 0.000 2.144 103 D HA -0.011 4.631 4.640 0.004 0.000 0.199 103 D C 2.810 179.098 176.300 -0.019 0.000 0.984 103 D CA 1.147 55.145 54.000 -0.003 0.000 0.834 103 D CB -0.409 40.386 40.800 -0.008 0.000 0.955 103 D HN 0.291 nan 8.370 nan 0.000 0.465 104 A N 0.451 123.244 122.820 -0.044 0.000 1.902 104 A HA -0.144 4.178 4.320 0.004 0.000 0.217 104 A C 2.490 180.058 177.584 -0.026 0.000 1.181 104 A CA 1.289 53.289 52.037 -0.061 0.000 0.623 104 A CB -0.687 18.235 19.000 -0.130 0.000 0.818 104 A HN 0.155 nan 8.150 nan 0.000 0.443 105 V N -0.036 119.875 119.914 -0.005 0.000 2.307 105 V HA -0.260 3.862 4.120 0.004 0.000 0.245 105 V C 2.355 178.451 176.094 0.004 0.000 1.045 105 V CA 2.260 64.564 62.300 0.006 0.000 1.024 105 V CB -0.922 30.913 31.823 0.020 0.000 0.651 105 V HN 0.639 nan 8.190 nan 0.000 0.449 106 E N -0.092 120.111 120.200 0.003 0.000 2.153 106 E HA -0.235 4.117 4.350 0.004 0.000 0.194 106 E C 2.026 178.626 176.600 0.000 0.000 0.988 106 E CA 1.104 57.506 56.400 0.003 0.000 0.811 106 E CB -0.111 29.591 29.700 0.004 0.000 0.746 106 E HN 0.661 nan 8.360 nan 0.000 0.466 107 Q N -0.024 119.773 119.800 -0.004 0.000 2.280 107 Q HA 0.047 4.390 4.340 0.004 0.000 0.202 107 Q C -0.371 175.626 176.000 -0.005 0.000 0.903 107 Q CA -0.039 55.761 55.803 -0.005 0.000 0.948 107 Q CB 0.483 29.215 28.738 -0.009 0.000 1.058 107 Q HN 0.203 nan 8.270 nan 0.000 0.493 108 Q N -0.234 119.564 119.800 -0.004 0.000 2.494 108 Q HA -0.209 4.133 4.340 0.004 0.000 0.272 108 Q C -0.524 175.473 176.000 -0.005 0.000 1.145 108 Q CA 0.367 56.169 55.803 -0.002 0.000 0.943 108 Q CB -1.852 26.887 28.738 0.001 0.000 1.338 108 Q HN 0.434 nan 8.270 nan 0.000 0.492 112 E N 0.744 120.958 120.200 0.023 0.000 2.118 112 E HA -0.107 4.246 4.350 0.004 0.000 0.195 112 E C 1.155 177.770 176.600 0.025 0.000 0.992 112 E CA 2.410 58.824 56.400 0.024 0.000 0.804 112 E CB -0.533 29.177 29.700 0.017 0.000 0.741 112 E HN 0.722 nan 8.360 nan 0.000 0.458 113 D N -0.097 120.317 120.400 0.023 0.000 2.104 113 D HA -0.182 4.461 4.640 0.004 0.000 0.194 113 D C 1.708 178.028 176.300 0.034 0.000 0.994 113 D CA 1.298 55.312 54.000 0.025 0.000 0.830 113 D CB -0.108 40.706 40.800 0.023 0.000 0.959 113 D HN 0.225 nan 8.370 nan 0.000 0.452 114 I N 0.649 121.243 120.570 0.041 0.000 2.353 114 I HA -0.166 4.006 4.170 0.004 0.000 0.248 114 I C 2.231 178.387 176.117 0.066 0.000 1.119 114 I CA 0.930 62.264 61.300 0.057 0.000 1.417 114 I CB -0.774 37.260 38.000 0.058 0.000 1.078 114 I HN 0.081 nan 8.210 nan 0.000 0.421 115 K N 1.672 122.113 120.400 0.068 0.000 2.044 115 K HA -0.214 4.108 4.320 0.004 0.000 0.210 115 K C 2.167 178.771 176.600 0.007 0.000 1.049 115 K CA 2.030 58.371 56.287 0.090 0.000 0.927 115 K CB -0.072 32.485 32.500 0.095 0.000 0.713 115 K HN 0.213 nan 8.250 nan 0.000 0.443 116 A N 1.004 123.824 122.820 -0.000 0.000 1.933 116 A HA -0.223 4.099 4.320 0.004 0.000 0.218 116 A C 2.139 179.709 177.584 -0.023 0.000 1.175 116 A CA 1.700 53.721 52.037 -0.025 0.000 0.628 116 A CB -0.633 18.363 19.000 -0.007 0.000 0.814 116 A HN 0.633 nan 8.150 nan 0.000 0.444 117 Q N -0.433 119.378 119.800 0.019 0.000 2.079 117 Q HA -0.102 4.240 4.340 0.004 0.000 0.200 117 Q C 1.989 178.032 176.000 0.072 0.000 0.974 117 Q CA 1.324 57.167 55.803 0.068 0.000 0.840 117 Q CB -0.211 28.584 28.738 0.094 0.000 0.898 117 Q HN 0.683 nan 8.270 nan 0.000 0.430 118 L N 0.258 121.475 121.223 -0.009 0.000 1.994 118 L HA -0.215 4.128 4.340 0.004 0.000 0.208 118 L C 2.415 178.919 176.870 -0.609 0.000 1.071 118 L CA 1.039 55.740 54.840 -0.231 0.000 0.745 118 L CB -0.392 41.617 42.059 -0.085 0.000 0.892 118 L HN 0.308 nan 8.230 nan 0.000 0.431 119 L N -0.639 120.323 121.223 -0.434 0.000 2.201 119 L HA -0.186 4.156 4.340 0.004 0.000 0.212 119 L C 2.072 178.754 176.870 -0.313 0.000 1.105 119 L CA 0.639 55.190 54.840 -0.482 0.000 0.775 119 L CB -0.606 41.212 42.059 -0.402 0.000 0.913 119 L HN 0.290 nan 8.230 nan 0.000 0.440 120 D N -0.159 120.136 120.400 -0.174 0.000 2.182 120 D HA -0.208 4.434 4.640 0.004 0.000 0.201 120 D C 1.948 178.272 176.300 0.039 0.000 0.986 120 D CA 1.308 55.281 54.000 -0.045 0.000 0.847 120 D CB -0.066 40.750 40.800 0.027 0.000 0.942 120 D HN 0.590 nan 8.370 nan 0.000 0.467 121 W N 0.280 121.553 121.300 -0.045 0.000 2.640 121 W HA 0.188 4.850 4.660 0.004 0.000 0.271 121 W C 1.727 178.244 176.519 -0.003 0.000 1.218 121 W CA -0.092 57.235 57.345 -0.029 0.000 1.382 121 W CB -0.850 28.585 29.460 -0.042 0.000 1.067 121 W HN -0.144 nan 8.180 nan 0.000 0.590 122 I N 1.770 121.918 120.570 -0.703 0.000 2.179 122 I HA -0.316 3.856 4.170 0.004 0.000 0.242 122 I C 2.805 178.791 176.117 -0.219 0.000 1.088 122 I CA 1.544 62.465 61.300 -0.632 0.000 1.357 122 I CB -0.654 36.753 38.000 -0.988 0.000 1.051 122 I HN -0.116 nan 8.210 nan 0.000 0.409 123 L N 0.383 121.454 121.223 -0.252 0.000 2.017 123 L HA -0.139 4.203 4.340 0.004 0.000 0.208 123 L C -0.218 176.580 176.870 -0.120 0.000 1.073 123 L CA 1.631 56.354 54.840 -0.196 0.000 0.745 123 L CB -1.990 39.950 42.059 -0.198 0.000 0.894 123 L HN 0.196 nan 8.230 nan 0.000 0.432 124 P HA -0.217 nan 4.420 nan 0.000 0.217 124 P C 1.299 178.655 177.300 0.092 0.000 1.150 124 P CA 1.245 64.351 63.100 0.010 0.000 0.832 124 P CB -0.091 31.645 31.700 0.059 0.000 0.787 125 Y N -0.636 119.701 120.300 0.063 0.000 2.114 125 Y HA -0.259 4.293 4.550 0.004 0.000 0.284 125 Y C 2.205 178.194 175.900 0.149 0.000 1.143 125 Y CA 1.537 59.724 58.100 0.145 0.000 1.135 125 Y CB -1.299 37.329 38.460 0.280 0.000 0.980 125 Y HN -0.128 nan 8.280 nan 0.000 0.499 126 Y N 0.894 121.027 120.300 -0.279 0.000 2.181 126 Y HA -0.158 4.394 4.550 0.004 0.000 0.288 126 Y C 2.424 178.081 175.900 -0.404 0.000 1.146 126 Y CA 1.803 59.680 58.100 -0.372 0.000 1.164 126 Y CB -0.538 37.799 38.460 -0.204 0.000 0.982 126 Y HN 0.143 nan 8.280 nan 0.000 0.515 127 K N -0.378 119.798 120.400 -0.374 0.000 2.211 127 K HA -0.114 4.208 4.320 0.004 0.000 0.203 127 K C 1.139 177.604 176.600 -0.224 0.000 1.050 127 K CA 1.114 57.115 56.287 -0.476 0.000 0.945 127 K CB -0.064 32.159 32.500 -0.463 0.000 0.732 127 K HN 0.248 nan 8.250 nan 0.000 0.451 128 N N 0.579 119.187 118.700 -0.153 0.000 2.336 128 N HA 0.056 4.798 4.740 0.004 0.000 0.189 128 N C 0.096 175.543 175.510 -0.105 0.000 1.113 128 N CA 0.212 53.207 53.050 -0.091 0.000 0.858 128 N CB 0.244 38.715 38.487 -0.028 0.000 0.970 128 N HN 0.099 nan 8.380 nan 0.000 0.471 129 L N 1.565 122.678 121.223 -0.183 0.000 2.456 129 L HA 0.036 4.379 4.340 0.004 0.000 0.272 129 L C 1.094 177.889 176.870 -0.124 0.000 1.189 129 L CA -0.246 54.476 54.840 -0.197 0.000 0.846 129 L CB 0.447 42.301 42.059 -0.342 0.000 1.111 129 L HN 0.117 nan 8.230 nan 0.000 0.475 130 S N 2.879 118.524 115.700 -0.092 0.000 2.589 130 S HA 0.086 4.558 4.470 0.004 0.000 0.265 130 S C 1.076 175.635 174.600 -0.069 0.000 1.342 130 S CA -0.442 57.721 58.200 -0.063 0.000 1.005 130 S CB 0.956 64.130 63.200 -0.044 0.000 0.909 130 S HN 0.718 nan 8.310 nan 0.000 0.555 131 R N 0.571 121.042 120.500 -0.049 0.000 2.091 131 R HA -0.172 4.170 4.340 0.004 0.000 0.238 131 R C 2.338 178.609 176.300 -0.047 0.000 1.136 131 R CA 1.975 58.047 56.100 -0.046 0.000 0.959 131 R CB -0.486 29.795 30.300 -0.032 0.000 0.856 131 R HN 0.936 nan 8.270 nan 0.000 0.437 132 E N -0.382 119.795 120.200 -0.039 0.000 2.051 132 E HA -0.084 4.268 4.350 0.004 0.000 0.192 132 E C 0.774 177.348 176.600 -0.043 0.000 0.991 132 E CA 0.914 57.294 56.400 -0.033 0.000 0.799 132 E CB -0.274 29.412 29.700 -0.023 0.000 0.748 132 E HN 0.453 nan 8.360 nan 0.000 0.449 136 D N 2.041 122.432 120.400 -0.015 0.000 2.104 136 D HA -0.114 4.528 4.640 0.004 0.000 0.194 136 D C 1.910 178.220 176.300 0.016 0.000 0.994 136 D CA 1.631 55.633 54.000 0.004 0.000 0.830 136 D CB -0.135 40.666 40.800 0.001 0.000 0.959 136 D HN 0.326 nan 8.370 nan 0.000 0.452 137 I N 0.824 121.387 120.570 -0.013 0.000 2.127 137 I HA -0.259 3.914 4.170 0.004 0.000 0.241 137 I C 2.551 178.698 176.117 0.049 0.000 1.075 137 I CA 1.181 62.485 61.300 0.006 0.000 1.334 137 I CB -0.271 37.677 38.000 -0.087 0.000 1.040 137 I HN -0.008 nan 8.210 nan 0.000 0.405 138 V N -1.382 118.552 119.914 0.033 0.000 2.548 138 V HA -0.124 3.998 4.120 0.004 0.000 0.249 138 V C 2.098 178.264 176.094 0.120 0.000 1.055 138 V CA 1.622 63.969 62.300 0.079 0.000 1.065 138 V CB -0.870 30.992 31.823 0.065 0.000 0.681 138 V HN 0.349 nan 8.190 nan 0.000 0.462 139 N N 1.183 119.937 118.700 0.089 0.000 2.084 139 N HA -0.047 4.695 4.740 0.004 0.000 0.190 139 N C 1.794 177.369 175.510 0.110 0.000 1.030 139 N CA 2.290 55.395 53.050 0.092 0.000 0.849 139 N CB -0.422 38.100 38.487 0.058 0.000 1.012 139 N HN 0.561 nan 8.380 nan 0.000 0.423 140 I N 1.265 121.897 120.570 0.104 0.000 2.142 140 I HA -0.260 3.912 4.170 0.004 0.000 0.240 140 I C 1.668 177.887 176.117 0.169 0.000 1.078 140 I CA 1.211 62.581 61.300 0.117 0.000 1.343 140 I CB -0.271 37.791 38.000 0.103 0.000 1.046 140 I HN 0.017 nan 8.210 nan 0.000 0.405 141 D N 0.663 121.189 120.400 0.210 0.000 2.092 141 D HA -0.153 4.489 4.640 0.004 0.000 0.193 141 D C 2.389 178.977 176.300 0.479 0.000 0.994 141 D CA 1.566 55.770 54.000 0.340 0.000 0.828 141 D CB -0.308 40.655 40.800 0.271 0.000 0.963 141 D HN 0.179 nan 8.370 nan 0.000 0.450 142 S N 0.144 116.091 115.700 0.411 0.000 2.399 142 S HA -0.091 4.381 4.470 0.004 0.000 0.231 142 S C 2.165 176.868 174.600 0.171 0.000 1.022 142 S CA 0.816 59.247 58.200 0.385 0.000 0.983 142 S CB -0.066 63.320 63.200 0.309 0.000 0.803 142 S HN 0.160 nan 8.310 nan 0.000 0.480 143 S N 1.147 116.933 115.700 0.143 0.000 2.387 143 S HA 0.156 4.628 4.470 0.004 0.000 0.226 143 S C 0.959 175.594 174.600 0.058 0.000 1.026 143 S CA 0.350 58.600 58.200 0.083 0.000 0.972 143 S CB -0.282 62.967 63.200 0.082 0.000 0.814 143 S HN 0.338 nan 8.310 nan 0.000 0.477 152 T N 0.876 115.463 114.554 0.056 0.000 2.746 152 T HA -0.132 4.220 4.350 0.004 0.000 0.267 152 T C 1.824 176.618 174.700 0.156 0.000 1.039 152 T CA 1.720 63.885 62.100 0.110 0.000 1.142 152 T CB -0.174 68.732 68.868 0.064 0.000 0.866 152 T HN 0.405 nan 8.240 nan 0.000 0.444 153 A N 1.591 124.465 122.820 0.090 0.000 1.908 153 A HA -0.161 4.161 4.320 0.004 0.000 0.218 153 A C 2.202 179.895 177.584 0.182 0.000 1.181 153 A CA 2.105 54.231 52.037 0.148 0.000 0.627 153 A CB -0.506 18.553 19.000 0.098 0.000 0.818 153 A HN 0.378 nan 8.150 nan 0.000 0.445 154 K N 0.034 120.496 120.400 0.103 0.000 2.057 154 K HA 0.073 4.395 4.320 0.004 0.000 0.206 154 K C 1.993 178.607 176.600 0.022 0.000 1.050 154 K CA 1.488 57.806 56.287 0.052 0.000 0.935 154 K CB -0.565 31.944 32.500 0.015 0.000 0.715 154 K HN 0.318 nan 8.250 nan 0.000 0.439 155 A N 0.130 122.979 122.820 0.049 0.000 1.978 155 A HA -0.186 4.136 4.320 0.004 0.000 0.220 155 A C 1.752 179.308 177.584 -0.047 0.000 1.170 155 A CA 1.625 53.668 52.037 0.011 0.000 0.636 155 A CB -0.832 18.195 19.000 0.046 0.000 0.810 155 A HN 0.500 nan 8.150 nan 0.000 0.448 156 H N -1.500 117.526 119.070 -0.074 0.000 2.556 156 H HA 0.147 4.705 4.556 0.004 0.000 0.268 156 H C 1.691 176.762 175.328 -0.428 0.000 0.996 156 H CA 0.697 56.645 56.048 -0.166 0.000 1.157 156 H CB 0.138 29.882 29.762 -0.029 0.000 1.355 156 H HN 0.675 nan 8.280 nan 0.000 0.597 157 G N 0.066 108.721 108.800 -0.242 0.000 2.175 157 G HA2 -0.259 3.704 3.960 0.004 0.000 0.244 157 G HA3 -0.259 3.704 3.960 0.004 0.000 0.244 157 G C -0.345 174.353 174.900 -0.337 0.000 0.982 157 G CA -0.069 44.843 45.100 -0.314 0.000 0.641 157 G HN 0.271 nan 8.290 nan 0.000 0.527 158 Y N 0.792 121.103 120.300 0.019 0.000 2.418 158 Y HA 0.711 5.263 4.550 0.003 0.000 0.327 158 Y C 0.815 176.742 175.900 0.044 0.000 1.309 158 Y CA -1.132 56.975 58.100 0.011 0.000 1.423 158 Y CB 0.744 39.210 38.460 0.010 0.000 1.423 158 Y HN 0.059 nan 8.280 nan 0.000 0.532 159 D N -1.176 119.402 120.400 0.297 0.000 2.552 159 D HA 0.484 5.126 4.640 0.004 0.000 0.239 159 D C -0.955 175.534 176.300 0.316 0.000 1.139 159 D CA -0.319 53.828 54.000 0.244 0.000 0.914 159 D CB 2.577 43.496 40.800 0.197 0.000 1.461 159 D HN 0.609 nan 8.370 nan 0.000 0.462 160 T N -1.983 112.718 114.554 0.243 0.000 2.838 160 T HA 0.536 4.888 4.350 0.004 0.000 0.292 160 T C -0.854 173.988 174.700 0.237 0.000 1.113 160 T CA -0.975 61.259 62.100 0.223 0.000 1.008 160 T CB 2.097 71.020 68.868 0.092 0.000 1.259 160 T HN 0.397 nan 8.240 nan 0.000 0.520 161 N N 1.442 120.270 118.700 0.213 0.000 2.549 161 N HA 0.345 5.087 4.740 0.004 0.000 0.290 161 N C -3.113 172.466 175.510 0.115 0.000 1.122 161 N CA -1.679 51.468 53.050 0.162 0.000 0.885 161 N CB 2.229 40.842 38.487 0.209 0.000 1.455 161 N HN 0.408 nan 8.380 nan 0.000 0.521 162 P HA 0.296 nan 4.420 nan 0.000 0.275 162 P C -0.803 176.562 177.300 0.109 0.000 1.227 162 P CA -0.043 63.106 63.100 0.081 0.000 0.781 162 P CB 1.478 33.218 31.700 0.067 0.000 0.906 163 I N 1.550 122.199 120.570 0.132 0.000 2.534 163 I HA 0.357 4.530 4.170 0.004 0.000 0.288 163 I C 1.022 177.308 176.117 0.282 0.000 1.077 163 I CA -0.298 61.116 61.300 0.189 0.000 1.051 163 I CB 2.383 40.518 38.000 0.225 0.000 1.234 163 I HN 0.430 nan 8.210 nan 0.000 0.425 164 G N 3.374 112.322 108.800 0.246 0.000 3.062 164 G HA2 0.108 4.070 3.960 0.004 0.000 0.228 164 G HA3 0.108 4.070 3.960 0.004 0.000 0.228 164 G C 0.858 175.822 174.900 0.107 0.000 1.094 164 G CA 0.078 45.305 45.100 0.212 0.000 0.782 164 G HN 0.711 nan 8.290 nan 0.000 0.541 165 G N 1.293 110.194 108.800 0.167 0.000 3.458 165 G HA2 0.449 4.411 3.960 0.004 0.000 0.256 165 G HA3 0.449 4.411 3.960 0.004 0.000 0.256 165 G C -0.311 174.629 174.900 0.068 0.000 0.938 165 G CA -0.398 44.751 45.100 0.082 0.000 1.890 165 G HN 0.338 nan 8.290 nan 0.000 0.639 166 F N -1.510 118.270 119.950 -0.283 0.000 2.620 166 F HA 0.595 5.124 4.527 0.003 0.000 0.320 166 F C -0.724 174.885 175.800 -0.319 0.000 1.069 166 F CA -2.738 54.957 58.000 -0.508 0.000 0.953 166 F CB 1.360 39.658 39.000 -1.170 0.000 1.322 166 F HN -0.038 nan 8.300 nan 0.000 0.479 167 D N 1.925 122.182 120.400 -0.238 0.000 2.398 167 D HA 0.120 4.762 4.640 0.004 0.000 0.250 167 D C 0.494 176.649 176.300 -0.242 0.000 1.287 167 D CA 0.274 54.153 54.000 -0.202 0.000 0.992 167 D CB 0.623 41.372 40.800 -0.085 0.000 1.071 167 D HN 0.680 nan 8.370 nan 0.000 0.514 168 K N 2.002 122.168 120.400 -0.390 0.000 2.366 168 K HA -0.075 4.247 4.320 0.004 0.000 0.198 168 K C 1.902 178.433 176.600 -0.115 0.000 1.044 168 K CA 0.945 57.026 56.287 -0.343 0.000 0.973 168 K CB 0.346 32.581 32.500 -0.442 0.000 0.767 168 K HN 0.470 nan 8.250 nan 0.000 0.475 169 E N 1.533 121.679 120.200 -0.090 0.000 2.152 169 E HA -0.107 4.246 4.350 0.004 0.000 0.192 169 E C 1.409 178.015 176.600 0.011 0.000 0.983 169 E CA 1.138 57.519 56.400 -0.031 0.000 0.818 169 E CB -0.311 29.367 29.700 -0.038 0.000 0.758 169 E HN 0.284 nan 8.360 nan 0.000 0.467 170 N N -1.263 117.445 118.700 0.015 0.000 2.210 170 N HA 0.099 4.841 4.740 0.004 0.000 0.203 170 N C 1.442 177.002 175.510 0.084 0.000 1.175 170 N CA 0.275 53.350 53.050 0.042 0.000 0.894 170 N CB 0.657 39.157 38.487 0.021 0.000 1.041 170 N HN 0.314 nan 8.380 nan 0.000 0.506 171 I N 2.277 122.922 120.570 0.124 0.000 2.226 171 I HA -0.134 4.038 4.170 0.004 0.000 0.245 171 I C 2.127 178.389 176.117 0.243 0.000 1.100 171 I CA 0.905 62.329 61.300 0.207 0.000 1.374 171 I CB -0.415 37.770 38.000 0.309 0.000 1.057 171 I HN 0.064 nan 8.210 nan 0.000 0.413 172 A N -0.123 122.883 122.820 0.310 0.000 1.877 172 A HA -0.231 4.092 4.320 0.004 0.000 0.216 172 A C 2.062 179.678 177.584 0.053 0.000 1.186 172 A CA 2.106 54.265 52.037 0.203 0.000 0.620 172 A CB -0.940 18.227 19.000 0.278 0.000 0.822 172 A HN 0.477 nan 8.150 nan 0.000 0.443 173 D N -0.006 120.440 120.400 0.077 0.000 2.117 173 D HA -0.128 4.514 4.640 0.004 0.000 0.197 173 D C 1.888 178.194 176.300 0.011 0.000 0.987 173 D CA 1.257 55.282 54.000 0.041 0.000 0.829 173 D CB -0.357 40.469 40.800 0.044 0.000 0.961 173 D HN 0.525 nan 8.370 nan 0.000 0.460 174 I N 1.294 121.877 120.570 0.021 0.000 2.226 174 I HA -0.225 3.947 4.170 0.004 0.000 0.245 174 I C 2.486 178.579 176.117 -0.041 0.000 1.100 174 I CA 0.902 62.207 61.300 0.007 0.000 1.374 174 I CB -0.258 37.766 38.000 0.039 0.000 1.057 174 I HN 0.047 nan 8.210 nan 0.000 0.413 175 I N -1.639 118.871 120.570 -0.100 0.000 3.251 175 I HA 0.230 4.402 4.170 0.004 0.000 0.277 175 I C 1.426 177.363 176.117 -0.300 0.000 1.268 175 I CA 0.942 62.099 61.300 -0.239 0.000 1.449 175 I CB -0.043 37.716 38.000 -0.403 0.000 1.083 175 I HN 0.306 nan 8.210 nan 0.000 0.464 176 G N 0.137 108.825 108.800 -0.187 0.000 2.148 176 G HA2 -0.220 3.742 3.960 0.004 0.000 0.203 176 G HA3 -0.220 3.742 3.960 0.004 0.000 0.203 176 G C -0.240 174.703 174.900 0.072 0.000 0.993 176 G CA -0.241 44.822 45.100 -0.061 0.000 0.661 176 G HN 0.327 nan 8.290 nan 0.000 0.518 177 Y N 0.945 121.168 120.300 -0.129 0.000 2.335 177 Y HA 0.554 5.107 4.550 0.004 0.000 0.323 177 Y C 0.585 176.480 175.900 -0.009 0.000 1.224 177 Y CA -2.221 55.777 58.100 -0.170 0.000 1.241 177 Y CB 0.754 38.937 38.460 -0.461 0.000 1.235 177 Y HN 0.108 nan 8.280 nan 0.000 0.492 178 D N 0.825 121.391 120.400 0.275 0.000 2.346 178 D HA -0.010 4.632 4.640 0.004 0.000 0.260 178 D C 0.921 177.338 176.300 0.195 0.000 1.252 178 D CA 0.256 54.374 54.000 0.196 0.000 0.895 178 D CB 0.822 41.713 40.800 0.151 0.000 1.097 178 D HN 0.619 nan 8.370 nan 0.000 0.489 179 S N 2.507 118.289 115.700 0.137 0.000 2.481 179 S HA -0.119 4.353 4.470 0.004 0.000 0.231 179 S C 1.109 175.756 174.600 0.078 0.000 0.996 179 S CA 0.334 58.614 58.200 0.135 0.000 0.942 179 S CB 0.234 63.499 63.200 0.110 0.000 0.768 179 S HN 0.455 nan 8.310 nan 0.000 0.520 180 D N 1.559 121.978 120.400 0.032 0.000 2.224 180 D HA -0.012 4.630 4.640 0.004 0.000 0.205 180 D C 2.047 178.303 176.300 -0.073 0.000 0.965 180 D CA 0.819 54.811 54.000 -0.014 0.000 0.852 180 D CB -0.068 40.718 40.800 -0.023 0.000 0.947 180 D HN 0.522 nan 8.370 nan 0.000 0.494 181 R N -0.860 119.549 120.500 -0.151 0.000 2.221 181 R HA 0.013 4.355 4.340 0.004 0.000 0.195 181 R C -0.139 175.862 176.300 -0.499 0.000 0.956 181 R CA 0.140 56.000 56.100 -0.400 0.000 1.064 181 R CB 0.478 30.399 30.300 -0.631 0.000 1.049 181 R HN -0.019 nan 8.270 nan 0.000 0.534 182 Y N 1.404 121.721 120.300 0.029 0.000 2.334 182 Y HA 0.299 4.851 4.550 0.004 0.000 0.336 182 Y C -0.362 175.706 175.900 0.279 0.000 0.960 182 Y CA -1.259 56.903 58.100 0.103 0.000 1.164 182 Y CB 1.899 40.328 38.460 -0.052 0.000 1.155 182 Y HN -0.166 nan 8.280 nan 0.000 0.478 183 V N 2.404 122.568 119.914 0.416 0.000 2.427 183 V HA 0.688 4.810 4.120 0.004 0.000 0.286 183 V C -2.692 173.619 176.094 0.362 0.000 1.034 183 V CA -2.966 59.537 62.300 0.338 0.000 0.893 183 V CB 1.470 33.385 31.823 0.153 0.000 0.982 183 V HN 0.474 nan 8.190 nan 0.000 0.452 184 P HA 0.245 nan 4.420 nan 0.000 0.276 184 P C 0.371 177.636 177.300 -0.060 0.000 1.235 184 P CA 0.008 62.978 63.100 -0.216 0.000 0.772 184 P CB 1.942 33.531 31.700 -0.185 0.000 0.871 185 V N 3.968 123.867 119.914 -0.024 0.000 2.735 185 V HA 0.184 4.306 4.120 0.004 0.000 0.234 185 V C 1.072 177.223 176.094 0.095 0.000 1.121 185 V CA 1.012 63.340 62.300 0.045 0.000 1.160 185 V CB -0.465 31.410 31.823 0.086 0.000 0.908 185 V HN 0.574 nan 8.190 nan 0.000 0.495 186 L N -1.983 119.323 121.223 0.138 0.000 2.671 186 L HA 0.966 5.308 4.340 0.004 0.000 0.259 186 L C -1.156 175.763 176.870 0.082 0.000 1.021 186 L CA -0.813 54.157 54.840 0.217 0.000 0.871 186 L CB 1.907 44.047 42.059 0.135 0.000 1.472 186 L HN 0.027 nan 8.230 nan 0.000 0.410 187 A N 1.658 124.483 122.820 0.009 0.000 2.337 187 A HA 0.920 5.242 4.320 0.004 0.000 0.331 187 A C -0.795 176.770 177.584 -0.031 0.000 1.137 187 A CA -0.663 51.278 52.037 -0.160 0.000 0.807 187 A CB 1.316 20.079 19.000 -0.395 0.000 1.250 187 A HN 0.680 nan 8.150 nan 0.000 0.468 188 I N 1.539 122.077 120.570 -0.053 0.000 2.497 188 I HA 0.428 4.600 4.170 0.004 0.000 0.284 188 I C 0.397 176.464 176.117 -0.083 0.000 1.060 188 I CA -0.457 60.824 61.300 -0.033 0.000 1.071 188 I CB 1.745 39.724 38.000 -0.035 0.000 1.216 188 I HN 0.728 nan 8.210 nan 0.000 0.442 189 A N 7.397 130.184 122.820 -0.055 0.000 2.401 189 A HA 0.694 5.016 4.320 0.004 0.000 0.259 189 A C -0.590 176.824 177.584 -0.282 0.000 1.103 189 A CA 0.014 51.949 52.037 -0.170 0.000 0.789 189 A CB 0.642 19.643 19.000 0.001 0.000 1.035 189 A HN 0.768 nan 8.150 nan 0.000 0.491 190 I N 1.424 121.668 120.570 -0.544 0.000 2.686 190 I HA 0.754 4.926 4.170 0.004 0.000 0.295 190 I C 0.143 175.764 176.117 -0.827 0.000 1.114 190 I CA 0.148 61.130 61.300 -0.531 0.000 1.038 190 I CB 2.217 40.041 38.000 -0.295 0.000 1.238 190 I HN 0.963 nan 8.210 nan 0.000 0.420 191 G N 5.277 113.721 108.800 -0.594 0.000 2.341 191 G HA2 0.168 4.130 3.960 0.004 0.000 0.299 191 G HA3 0.168 4.130 3.960 0.004 0.000 0.299 191 G C -1.986 173.023 174.900 0.182 0.000 1.274 191 G CA -0.881 44.036 45.100 -0.305 0.000 0.853 191 G HN 0.666 nan 8.290 nan 0.000 0.493 192 K N 1.090 121.622 120.400 0.221 0.000 2.258 192 K HA 0.388 4.710 4.320 0.004 0.000 0.284 192 K C 0.785 177.526 176.600 0.234 0.000 1.051 192 K CA -0.567 55.815 56.287 0.159 0.000 0.923 192 K CB 0.540 32.925 32.500 -0.191 0.000 1.046 192 K HN 0.629 nan 8.250 nan 0.000 0.474 193 K N 2.713 123.198 120.400 0.143 0.000 2.436 193 K HA 0.072 4.394 4.320 0.004 0.000 0.275 193 K C 0.033 176.618 176.600 -0.026 0.000 0.999 193 K CA 0.300 56.590 56.287 0.005 0.000 0.980 193 K CB 1.248 33.713 32.500 -0.059 0.000 0.919 193 K HN 0.566 nan 8.250 nan 0.000 0.484 194 A N 3.021 125.792 122.820 -0.082 0.000 2.324 194 A HA 0.053 4.376 4.320 0.004 0.000 0.220 194 A C 0.296 177.828 177.584 -0.087 0.000 1.209 194 A CA 0.171 52.175 52.037 -0.054 0.000 0.918 194 A CB 0.274 19.260 19.000 -0.023 0.000 0.959 194 A HN 0.835 nan 8.150 nan 0.000 0.507 195 Q N 0.453 120.171 119.800 -0.137 0.000 2.309 195 Q HA 0.279 4.621 4.340 0.004 0.000 0.273 195 Q C -1.893 174.011 176.000 -0.160 0.000 1.040 195 Q CA -0.825 54.895 55.803 -0.138 0.000 0.834 195 Q CB 1.622 30.273 28.738 -0.146 0.000 1.345 195 Q HN 0.297 nan 8.270 nan 0.000 0.414 196 D N 1.435 121.745 120.400 -0.149 0.000 2.399 196 D HA 0.239 4.881 4.640 0.004 0.000 0.241 196 D C -0.289 175.898 176.300 -0.188 0.000 1.133 196 D CA 0.311 54.222 54.000 -0.148 0.000 0.890 196 D CB 1.022 41.742 40.800 -0.132 0.000 1.201 196 D HN 0.617 nan 8.370 nan 0.000 0.432 197 A N 2.834 125.568 122.820 -0.142 0.000 2.407 197 A HA 0.089 4.411 4.320 0.004 0.000 0.248 197 A C 0.252 177.755 177.584 -0.134 0.000 1.082 197 A CA -0.228 51.740 52.037 -0.114 0.000 0.785 197 A CB 0.164 19.134 19.000 -0.050 0.000 1.020 197 A HN 0.536 nan 8.150 nan 0.000 0.489 198 H N 1.454 120.501 119.070 -0.039 0.000 2.764 198 H HA 0.051 4.609 4.556 0.003 0.000 0.341 198 H C -0.291 175.023 175.328 -0.023 0.000 1.072 198 H CA 0.171 56.202 56.048 -0.029 0.000 1.444 198 H CB 0.606 30.352 29.762 -0.026 0.000 1.458 198 H HN 0.658 nan 8.280 nan 0.000 0.572 199 D N 1.247 121.704 120.400 0.095 0.000 2.382 199 D HA 0.074 4.716 4.640 0.004 0.000 0.240 199 D C 0.362 176.695 176.300 0.055 0.000 1.146 199 D CA 0.216 54.247 54.000 0.053 0.000 0.897 199 D CB 0.927 41.745 40.800 0.030 0.000 1.197 199 D HN 0.568 nan 8.370 nan 0.000 0.432 200 S N -1.122 114.596 115.700 0.031 0.000 2.627 200 S HA 0.679 5.151 4.470 0.004 0.000 0.283 200 S C -0.278 174.329 174.600 0.012 0.000 1.127 200 S CA -0.966 57.246 58.200 0.019 0.000 0.863 200 S CB 1.396 64.606 63.200 0.018 0.000 1.121 200 S HN 0.301 nan 8.310 nan 0.000 0.479 201 V N -0.798 119.120 119.914 0.007 0.000 2.973 201 V HA 0.830 4.952 4.120 0.004 0.000 0.314 201 V C -0.532 175.566 176.094 0.006 0.000 1.066 201 V CA -0.897 61.406 62.300 0.006 0.000 1.021 201 V CB 1.073 32.898 31.823 0.003 0.000 1.076 201 V HN 0.928 nan 8.190 nan 0.000 0.462 202 R N 1.653 122.157 120.500 0.007 0.000 2.744 202 R HA 0.614 4.956 4.340 0.004 0.000 0.279 202 R C -0.792 175.512 176.300 0.007 0.000 0.977 202 R CA -0.978 55.127 56.100 0.008 0.000 0.906 202 R CB 1.890 32.196 30.300 0.009 0.000 1.197 202 R HN 0.845 nan 8.270 nan 0.000 0.463 203 L N 3.019 124.246 121.223 0.006 0.000 2.499 203 L HA 0.125 4.468 4.340 0.004 0.000 0.281 203 L C -1.527 175.348 176.870 0.008 0.000 1.234 203 L CA -1.236 53.608 54.840 0.006 0.000 0.839 203 L CB -0.075 41.986 42.059 0.004 0.000 1.104 203 L HN 0.253 nan 8.230 nan 0.000 0.500 204 P HA -0.003 nan 4.420 nan 0.000 0.267 204 P C 0.859 178.167 177.300 0.013 0.000 1.200 204 P CA 0.011 63.119 63.100 0.013 0.000 0.772 204 P CB 0.641 32.349 31.700 0.014 0.000 0.855 205 I N 1.303 121.884 120.570 0.018 0.000 2.335 205 I HA -0.277 3.896 4.170 0.004 0.000 0.251 205 I C 1.010 177.132 176.117 0.010 0.000 1.129 205 I CA 1.667 62.977 61.300 0.016 0.000 1.402 205 I CB 0.013 38.033 38.000 0.033 0.000 1.069 205 I HN 0.256 nan 8.210 nan 0.000 0.424 206 D N 0.866 121.278 120.400 0.021 0.000 2.263 206 D HA -0.168 4.474 4.640 0.004 0.000 0.208 206 D C 1.532 177.835 176.300 0.005 0.000 0.971 206 D CA 0.977 54.989 54.000 0.020 0.000 0.867 206 D CB -0.257 40.561 40.800 0.030 0.000 0.929 206 D HN 0.408 nan 8.370 nan 0.000 0.492 207 D N -0.515 119.887 120.400 0.003 0.000 2.347 207 D HA -0.054 4.588 4.640 0.004 0.000 0.213 207 D C 1.840 178.134 176.300 -0.010 0.000 0.985 207 D CA 0.356 54.355 54.000 -0.002 0.000 0.879 207 D CB 0.732 41.532 40.800 0.002 0.000 0.919 207 D HN 0.258 nan 8.370 nan 0.000 0.526 208 V N -1.897 118.006 119.914 -0.018 0.000 3.451 208 V HA 0.374 4.496 4.120 0.004 0.000 0.288 208 V C 0.089 176.150 176.094 -0.056 0.000 1.502 208 V CA -0.455 61.828 62.300 -0.028 0.000 1.026 208 V CB 0.120 31.933 31.823 -0.018 0.000 0.840 208 V HN -0.005 nan 8.190 nan 0.000 0.437 209 R N -0.043 120.408 120.500 -0.081 0.000 2.707 209 R HA 0.817 5.159 4.340 0.004 0.000 0.272 209 R C -1.122 175.065 176.300 -0.188 0.000 1.011 209 R CA -0.501 55.502 56.100 -0.160 0.000 0.893 209 R CB 1.450 31.617 30.300 -0.221 0.000 1.233 209 R HN 0.286 nan 8.270 nan 0.000 0.464 210 E N 2.088 122.131 120.200 -0.262 0.000 2.321 210 E HA 0.388 4.740 4.350 0.004 0.000 0.278 210 E C -1.481 174.939 176.600 -0.299 0.000 0.902 210 E CA -0.844 55.445 56.400 -0.184 0.000 0.758 210 E CB 1.296 30.957 29.700 -0.066 0.000 1.213 210 E HN 0.471 nan 8.360 nan 0.000 0.426 211 F N 3.823 123.780 119.950 0.011 0.000 2.410 211 F HA 0.407 4.936 4.527 0.004 0.000 0.348 211 F C 0.248 176.054 175.800 0.010 0.000 1.106 211 F CA -0.181 57.825 58.000 0.011 0.000 1.163 211 F CB 0.668 39.674 39.000 0.010 0.000 1.129 211 F HN 0.252 nan 8.300 nan 0.000 0.516 212 L N 0.000 121.318 121.223 0.159 0.000 2.949 212 L HA 0.000 4.342 4.340 0.004 0.000 0.249 212 L CA 0.000 54.898 54.840 0.096 0.000 0.813 212 L CB 0.000 42.089 42.059 0.050 0.000 0.961 212 L HN 0.000 nan 8.230 nan 0.000 0.502