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 1tg6_1_C DATA FIRST_RESID 1 DATA SEQUENCE PLIPIVVXXX XXXXXXYDIY SRLLRERIVC VMGPIDDSVA SLVIAQLLFL DATA SEQUENCE QSESNKKPIH MYINSPGGVV TAGLAIYDTM QYILNPICTW CVGQAASMGS DATA SEQUENCE LLLAAGTPGM RHSLPNSRIM IHQPSGGARG QATDIAIQAE EIMKLKKQLY DATA SEQUENCE NIYAKHTKQS LQVIESAMER DRYMSPMEAQ EFGILDKVLV HP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.303 177.300 0.005 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 L N -1.327 119.901 121.223 0.007 0.000 2.446 2 L HA 0.354 4.696 4.340 0.004 0.000 0.219 2 L C 0.558 177.454 176.870 0.043 0.000 1.116 2 L CA 0.566 55.421 54.840 0.024 0.000 0.844 2 L CB -0.314 41.762 42.059 0.028 0.000 0.970 2 L HN -0.079 nan 8.230 nan 0.000 0.457 3 I N 0.606 121.200 120.570 0.039 0.000 2.389 3 I HA 0.397 4.569 4.170 0.004 0.000 0.288 3 I C -2.066 174.083 176.117 0.053 0.000 0.999 3 I CA -1.917 59.431 61.300 0.081 0.000 1.129 3 I CB 1.265 39.343 38.000 0.129 0.000 1.288 3 I HN -0.222 nan 8.210 nan 0.000 0.444 4 P HA 0.068 nan 4.420 nan 0.000 0.264 4 P C -0.767 176.556 177.300 0.040 0.000 1.179 4 P CA 0.105 63.220 63.100 0.026 0.000 0.763 4 P CB 0.392 32.092 31.700 -0.000 0.000 0.806 5 I N 2.674 123.271 120.570 0.045 0.000 2.437 5 I HA 0.231 4.403 4.170 0.004 0.000 0.298 5 I C 0.771 176.920 176.117 0.055 0.000 0.984 5 I CA -0.373 60.973 61.300 0.076 0.000 1.214 5 I CB 1.478 39.541 38.000 0.104 0.000 1.365 5 I HN 0.156 nan 8.210 nan 0.000 0.469 6 V N 6.181 126.134 119.914 0.065 0.000 4.251 6 V HA 0.593 4.715 4.120 0.004 0.000 0.277 6 V C 0.263 176.375 176.094 0.029 0.000 1.292 6 V CA -0.245 62.076 62.300 0.035 0.000 0.841 6 V CB 1.337 33.176 31.823 0.027 0.000 1.273 6 V HN 0.374 nan 8.190 nan 0.000 0.441 18 D N 2.891 123.481 120.400 0.318 0.000 2.677 18 D HA -0.179 4.463 4.640 0.004 0.000 0.212 18 D C 1.217 177.577 176.300 0.100 0.000 1.218 18 D CA 0.777 54.876 54.000 0.165 0.000 0.855 18 D CB 0.803 41.668 40.800 0.108 0.000 1.222 18 D HN 0.517 nan 8.370 nan 0.000 0.540 19 I N 2.158 122.756 120.570 0.047 0.000 2.194 19 I HA -0.291 3.881 4.170 0.004 0.000 0.246 19 I C 1.738 177.770 176.117 -0.142 0.000 1.093 19 I CA 1.433 62.684 61.300 -0.083 0.000 1.355 19 I CB -0.486 37.396 38.000 -0.197 0.000 1.046 19 I HN 0.484 nan 8.210 nan 0.000 0.413 20 Y N -0.157 120.152 120.300 0.015 0.000 2.286 20 Y HA -0.096 4.457 4.550 0.004 0.000 0.293 20 Y C 2.748 178.655 175.900 0.012 0.000 1.124 20 Y CA 1.427 59.534 58.100 0.012 0.000 1.178 20 Y CB -0.821 37.641 38.460 0.003 0.000 1.010 20 Y HN 0.075 nan 8.280 nan 0.000 0.536 21 S N -0.110 115.691 115.700 0.169 0.000 2.399 21 S HA -0.209 4.263 4.470 0.004 0.000 0.231 21 S C 2.011 176.656 174.600 0.076 0.000 1.022 21 S CA 1.376 59.640 58.200 0.105 0.000 0.983 21 S CB -0.257 63.011 63.200 0.113 0.000 0.803 21 S HN 0.281 nan 8.310 nan 0.000 0.480 22 R N 1.362 121.897 120.500 0.059 0.000 2.075 22 R HA 0.060 4.402 4.340 0.004 0.000 0.232 22 R C 1.793 178.107 176.300 0.023 0.000 1.126 22 R CA 1.226 57.345 56.100 0.032 0.000 0.963 22 R CB -0.906 29.399 30.300 0.009 0.000 0.858 22 R HN 0.272 nan 8.270 nan 0.000 0.435 23 L N 0.368 121.596 121.223 0.008 0.000 2.141 23 L HA -0.037 4.305 4.340 0.004 0.000 0.209 23 L C 2.243 179.125 176.870 0.021 0.000 1.094 23 L CA 1.265 56.102 54.840 -0.005 0.000 0.763 23 L CB -0.653 41.387 42.059 -0.030 0.000 0.908 23 L HN 0.253 nan 8.230 nan 0.000 0.437 24 L N -0.686 120.571 121.223 0.057 0.000 2.083 24 L HA -0.253 4.089 4.340 0.004 0.000 0.209 24 L C 2.642 179.582 176.870 0.116 0.000 1.083 24 L CA 1.298 56.191 54.840 0.089 0.000 0.752 24 L CB -0.188 41.928 42.059 0.095 0.000 0.899 24 L HN 0.280 nan 8.230 nan 0.000 0.433 25 R N -0.432 120.127 120.500 0.097 0.000 2.193 25 R HA -0.189 4.153 4.340 0.004 0.000 0.229 25 R C 1.209 177.553 176.300 0.073 0.000 1.110 25 R CA 0.912 57.072 56.100 0.099 0.000 0.988 25 R CB -0.023 30.319 30.300 0.071 0.000 0.871 25 R HN 0.211 nan 8.270 nan 0.000 0.458 26 E N 0.063 120.296 120.200 0.055 0.000 2.444 26 E HA 0.100 4.452 4.350 0.004 0.000 0.191 26 E C -0.442 176.202 176.600 0.074 0.000 1.041 26 E CA -0.066 56.362 56.400 0.048 0.000 0.883 26 E CB 0.132 29.842 29.700 0.016 0.000 1.024 26 E HN 0.071 nan 8.360 nan 0.000 0.470 27 R N -0.267 120.279 120.500 0.077 0.000 3.651 27 R HA -0.188 4.154 4.340 0.004 0.000 0.292 27 R C -0.622 175.718 176.300 0.067 0.000 1.161 27 R CA 0.507 56.654 56.100 0.079 0.000 0.787 27 R CB -2.362 27.985 30.300 0.078 0.000 1.249 27 R HN 0.206 nan 8.270 nan 0.000 0.476 28 I N 0.954 121.522 120.570 -0.003 0.000 2.339 28 I HA 0.297 4.469 4.170 0.004 0.000 0.290 28 I C 0.313 176.355 176.117 -0.125 0.000 0.994 28 I CA -0.888 60.312 61.300 -0.166 0.000 1.191 28 I CB 1.866 39.672 38.000 -0.323 0.000 1.343 28 I HN -0.202 nan 8.210 nan 0.000 0.458 29 V N 5.697 125.537 119.914 -0.124 0.000 2.513 29 V HA 0.343 4.465 4.120 0.004 0.000 0.299 29 V C -0.366 175.720 176.094 -0.014 0.000 1.035 29 V CA -0.582 61.705 62.300 -0.022 0.000 0.889 29 V CB 1.790 33.629 31.823 0.027 0.000 0.988 29 V HN 0.775 nan 8.190 nan 0.000 0.440 30 C N 4.517 123.858 119.300 0.068 0.000 2.303 30 C HA 0.610 5.072 4.460 0.004 0.000 0.326 30 C C 0.324 175.382 174.990 0.113 0.000 1.285 30 C CA -0.739 58.364 59.018 0.142 0.000 1.675 30 C CB 0.740 28.625 27.740 0.241 0.000 2.289 30 C HN 0.628 nan 8.230 nan 0.000 0.512 31 V N 6.036 126.032 119.914 0.137 0.000 2.266 31 V HA 0.387 4.509 4.120 0.004 0.000 0.271 31 V C 0.036 176.193 176.094 0.106 0.000 1.032 31 V CA 0.005 62.366 62.300 0.102 0.000 0.806 31 V CB 0.126 32.011 31.823 0.105 0.000 1.052 31 V HN 0.944 nan 8.190 nan 0.000 0.449 32 M N 2.394 122.041 119.600 0.078 0.000 2.465 32 M HA 0.962 5.444 4.480 0.004 0.000 0.316 32 M C 0.382 176.708 176.300 0.044 0.000 1.121 32 M CA -0.241 55.103 55.300 0.073 0.000 0.934 32 M CB 2.098 34.749 32.600 0.085 0.000 1.692 32 M HN 0.712 nan 8.290 nan 0.000 0.444 33 G N 2.122 110.950 108.800 0.047 0.000 2.760 33 G HA2 -0.092 3.870 3.960 0.004 0.000 0.246 33 G HA3 -0.092 3.870 3.960 0.004 0.000 0.246 33 G C -3.261 171.660 174.900 0.034 0.000 1.359 33 G CA -1.186 43.934 45.100 0.034 0.000 0.861 33 G HN 0.614 nan 8.290 nan 0.000 0.541 34 P HA 0.341 nan 4.420 nan 0.000 0.267 34 P C 0.129 177.445 177.300 0.027 0.000 1.200 34 P CA 0.051 63.169 63.100 0.030 0.000 0.772 34 P CB 0.364 32.079 31.700 0.024 0.000 0.855 35 I N 3.319 123.908 120.570 0.032 0.000 2.304 35 I HA 0.266 4.438 4.170 0.004 0.000 0.291 35 I C 0.396 176.527 176.117 0.024 0.000 1.018 35 I CA -0.173 61.145 61.300 0.030 0.000 1.260 35 I CB 0.844 38.867 38.000 0.038 0.000 1.390 35 I HN 0.435 nan 8.210 nan 0.000 0.475 36 D N 3.137 123.547 120.400 0.017 0.000 2.732 36 D HA 0.234 4.876 4.640 0.004 0.000 0.292 36 D C 0.254 176.560 176.300 0.009 0.000 1.135 36 D CA -0.598 53.409 54.000 0.012 0.000 1.071 36 D CB 0.603 41.408 40.800 0.007 0.000 1.457 36 D HN 0.170 nan 8.370 nan 0.000 0.547 37 D N -0.502 119.902 120.400 0.006 0.000 2.123 37 D HA -0.163 4.479 4.640 0.004 0.000 0.196 37 D C 1.969 178.269 176.300 0.000 0.000 0.992 37 D CA 2.393 56.395 54.000 0.004 0.000 0.833 37 D CB -0.361 40.440 40.800 0.001 0.000 0.954 37 D HN 0.462 nan 8.370 nan 0.000 0.455 38 S N -0.091 115.607 115.700 -0.004 0.000 2.383 38 S HA -0.096 4.376 4.470 0.004 0.000 0.227 38 S C 2.246 176.840 174.600 -0.010 0.000 1.026 38 S CA 0.761 58.956 58.200 -0.009 0.000 0.981 38 S CB -0.635 62.557 63.200 -0.015 0.000 0.818 38 S HN 0.094 nan 8.310 nan 0.000 0.472 39 V N 2.428 122.338 119.914 -0.006 0.000 2.427 39 V HA -0.065 4.057 4.120 0.004 0.000 0.248 39 V C 3.118 179.215 176.094 0.005 0.000 1.051 39 V CA 1.538 63.835 62.300 -0.005 0.000 1.048 39 V CB -1.392 30.432 31.823 0.002 0.000 0.666 39 V HN 0.666 nan 8.190 nan 0.000 0.456 40 A N -0.396 122.430 122.820 0.011 0.000 1.877 40 A HA -0.211 4.111 4.320 0.004 0.000 0.216 40 A C 2.497 180.089 177.584 0.013 0.000 1.186 40 A CA 2.272 54.319 52.037 0.017 0.000 0.620 40 A CB -0.797 18.215 19.000 0.019 0.000 0.822 40 A HN 0.502 nan 8.150 nan 0.000 0.443 41 S N 0.015 115.719 115.700 0.006 0.000 2.365 41 S HA -0.158 4.314 4.470 0.004 0.000 0.225 41 S C 1.861 176.464 174.600 0.004 0.000 1.039 41 S CA 1.630 59.833 58.200 0.004 0.000 1.033 41 S CB -0.545 62.654 63.200 -0.002 0.000 0.887 41 S HN 0.494 nan 8.310 nan 0.000 0.447 42 L N 0.933 122.154 121.223 -0.004 0.000 1.994 42 L HA -0.105 4.237 4.340 0.004 0.000 0.208 42 L C 2.424 179.299 176.870 0.007 0.000 1.071 42 L CA 1.033 55.868 54.840 -0.009 0.000 0.745 42 L CB -0.866 41.177 42.059 -0.026 0.000 0.892 42 L HN 0.195 nan 8.230 nan 0.000 0.431 43 V N 0.305 120.227 119.914 0.014 0.000 2.282 43 V HA -0.332 3.790 4.120 0.004 0.000 0.249 43 V C 2.336 178.453 176.094 0.038 0.000 1.057 43 V CA 2.034 64.352 62.300 0.029 0.000 1.032 43 V CB -0.388 31.456 31.823 0.034 0.000 0.645 43 V HN 0.326 nan 8.190 nan 0.000 0.447 44 I N 0.185 120.775 120.570 0.033 0.000 2.179 44 I HA -0.239 3.934 4.170 0.004 0.000 0.242 44 I C 2.667 178.815 176.117 0.051 0.000 1.088 44 I CA 1.466 62.789 61.300 0.038 0.000 1.357 44 I CB -0.592 37.424 38.000 0.026 0.000 1.051 44 I HN 0.301 nan 8.210 nan 0.000 0.409 45 A N 0.216 123.063 122.820 0.045 0.000 1.908 45 A HA -0.272 4.050 4.320 0.004 0.000 0.218 45 A C 2.236 179.881 177.584 0.102 0.000 1.181 45 A CA 1.672 53.744 52.037 0.058 0.000 0.627 45 A CB -0.613 18.402 19.000 0.026 0.000 0.818 45 A HN 0.490 nan 8.150 nan 0.000 0.445 46 Q N -0.456 119.396 119.800 0.087 0.000 2.079 46 Q HA -0.064 4.278 4.340 0.004 0.000 0.200 46 Q C 2.107 178.212 176.000 0.175 0.000 0.974 46 Q CA 1.343 57.228 55.803 0.137 0.000 0.840 46 Q CB -0.331 28.460 28.738 0.087 0.000 0.898 46 Q HN 0.680 nan 8.270 nan 0.000 0.430 47 L N 0.329 121.617 121.223 0.108 0.000 1.989 47 L HA -0.231 4.111 4.340 0.004 0.000 0.211 47 L C 2.346 179.265 176.870 0.081 0.000 1.071 47 L CA 1.145 56.033 54.840 0.080 0.000 0.749 47 L CB -0.516 41.576 42.059 0.055 0.000 0.890 47 L HN 0.270 nan 8.230 nan 0.000 0.431 48 L N -1.313 119.968 121.223 0.098 0.000 2.083 48 L HA -0.249 4.093 4.340 0.004 0.000 0.209 48 L C 2.575 179.505 176.870 0.101 0.000 1.083 48 L CA 1.160 56.054 54.840 0.090 0.000 0.752 48 L CB -0.585 41.532 42.059 0.096 0.000 0.899 48 L HN 0.184 nan 8.230 nan 0.000 0.433 49 F N 0.854 120.814 119.950 0.016 0.000 2.102 49 F HA -0.219 4.310 4.527 0.004 0.000 0.298 49 F C 2.183 177.989 175.800 0.012 0.000 1.105 49 F CA 1.542 59.551 58.000 0.015 0.000 1.239 49 F CB -0.299 38.710 39.000 0.016 0.000 0.991 49 F HN -0.139 nan 8.300 nan 0.000 0.474 50 L N 0.006 121.173 121.223 -0.093 0.000 2.131 50 L HA -0.242 4.101 4.340 0.004 0.000 0.210 50 L C 2.650 179.402 176.870 -0.197 0.000 1.092 50 L CA 1.667 56.385 54.840 -0.203 0.000 0.759 50 L CB -0.864 41.188 42.059 -0.011 0.000 0.903 50 L HN 0.339 nan 8.230 nan 0.000 0.435 51 Q N 0.109 119.840 119.800 -0.114 0.000 2.020 51 Q HA -0.222 4.120 4.340 0.004 0.000 0.202 51 Q C 2.429 178.354 176.000 -0.125 0.000 0.982 51 Q CA 2.281 58.028 55.803 -0.093 0.000 0.838 51 Q CB 0.004 28.715 28.738 -0.046 0.000 0.899 51 Q HN 0.596 nan 8.270 nan 0.000 0.423 52 S N 0.239 115.854 115.700 -0.143 0.000 2.400 52 S HA -0.177 4.295 4.470 0.004 0.000 0.232 52 S C 1.625 176.107 174.600 -0.197 0.000 1.025 52 S CA 1.184 59.301 58.200 -0.139 0.000 0.993 52 S CB -0.316 62.818 63.200 -0.110 0.000 0.808 52 S HN 0.346 nan 8.310 nan 0.000 0.478 53 E N 1.264 121.266 120.200 -0.331 0.000 2.106 53 E HA 0.067 4.419 4.350 0.004 0.000 0.192 53 E C 0.680 177.179 176.600 -0.169 0.000 0.984 53 E CA 0.906 57.121 56.400 -0.308 0.000 0.806 53 E CB -0.070 29.368 29.700 -0.437 0.000 0.750 53 E HN 0.550 nan 8.360 nan 0.000 0.458 54 S N 0.118 115.730 115.700 -0.146 0.000 2.586 54 S HA 0.107 4.579 4.470 0.004 0.000 0.296 54 S C -0.518 174.032 174.600 -0.083 0.000 1.120 54 S CA -0.585 57.559 58.200 -0.093 0.000 0.927 54 S CB 0.231 63.387 63.200 -0.074 0.000 1.114 54 S HN 0.131 nan 8.310 nan 0.000 0.453 55 N N 4.173 122.832 118.700 -0.069 0.000 2.322 55 N HA 0.149 4.891 4.740 0.004 0.000 0.194 55 N C 0.762 176.237 175.510 -0.058 0.000 1.126 55 N CA 0.034 53.045 53.050 -0.066 0.000 0.845 55 N CB 0.256 38.703 38.487 -0.066 0.000 0.976 55 N HN 0.665 nan 8.380 nan 0.000 0.475 56 K N 0.591 120.962 120.400 -0.050 0.000 2.286 56 K HA 0.155 4.477 4.320 0.004 0.000 0.203 56 K C -0.073 176.506 176.600 -0.035 0.000 1.078 56 K CA -0.066 56.198 56.287 -0.039 0.000 0.957 56 K CB 0.309 32.790 32.500 -0.031 0.000 1.018 56 K HN -0.063 nan 8.250 nan 0.000 0.484 57 K N 3.805 124.184 120.400 -0.034 0.000 2.451 57 K HA 0.066 4.388 4.320 0.004 0.000 0.280 57 K C -2.372 174.202 176.600 -0.043 0.000 1.020 57 K CA -1.462 54.810 56.287 -0.025 0.000 1.008 57 K CB 0.631 33.121 32.500 -0.017 0.000 0.917 57 K HN 0.222 nan 8.250 nan 0.000 0.478 58 P HA 0.039 nan 4.420 nan 0.000 0.270 58 P C -0.416 176.769 177.300 -0.191 0.000 1.223 58 P CA 0.313 63.339 63.100 -0.122 0.000 0.785 58 P CB 0.658 32.280 31.700 -0.131 0.000 0.923 59 I N 1.942 122.376 120.570 -0.226 0.000 2.474 59 I HA 0.287 4.459 4.170 0.004 0.000 0.294 59 I C 0.522 176.492 176.117 -0.245 0.000 1.005 59 I CA -0.824 60.372 61.300 -0.173 0.000 1.113 59 I CB 1.432 39.395 38.000 -0.062 0.000 1.289 59 I HN 0.295 nan 8.210 nan 0.000 0.436 60 H N 7.079 126.194 119.070 0.075 0.000 2.504 60 H HA 0.392 4.950 4.556 0.003 0.000 0.322 60 H C -0.804 174.537 175.328 0.021 0.000 1.055 60 H CA -0.473 55.662 56.048 0.145 0.000 1.231 60 H CB 2.222 32.047 29.762 0.106 0.000 1.417 60 H HN 0.459 nan 8.280 nan 0.000 0.472 61 M N 4.588 124.371 119.600 0.304 0.000 2.072 61 M HA 0.220 4.702 4.480 0.004 0.000 0.331 61 M C -1.584 174.994 176.300 0.463 0.000 1.004 61 M CA -0.848 54.591 55.300 0.232 0.000 0.952 61 M CB 0.561 33.271 32.600 0.183 0.000 1.511 61 M HN 0.363 nan 8.290 nan 0.000 0.422 62 Y N 5.916 126.353 120.300 0.228 0.000 2.404 62 Y HA 0.412 4.964 4.550 0.003 0.000 0.344 62 Y C -0.104 175.898 175.900 0.169 0.000 0.995 62 Y CA -0.974 57.246 58.100 0.201 0.000 1.201 62 Y CB 0.139 38.658 38.460 0.100 0.000 1.151 62 Y HN 0.540 nan 8.280 nan 0.000 0.517 63 I N 4.165 124.936 120.570 0.335 0.000 2.362 63 I HA 0.280 4.452 4.170 0.004 0.000 0.289 63 I C -0.148 176.067 176.117 0.164 0.000 0.994 63 I CA -0.581 60.848 61.300 0.215 0.000 1.158 63 I CB 1.387 39.495 38.000 0.180 0.000 1.315 63 I HN 0.449 nan 8.210 nan 0.000 0.451 64 N N 4.550 123.330 118.700 0.134 0.000 2.675 64 N HA 0.295 5.037 4.740 0.004 0.000 0.254 64 N C -1.640 173.921 175.510 0.085 0.000 1.224 64 N CA -0.114 52.996 53.050 0.102 0.000 0.777 64 N CB 1.434 39.978 38.487 0.094 0.000 1.256 64 N HN 0.581 nan 8.380 nan 0.000 0.531 65 S N 2.455 118.200 115.700 0.075 0.000 2.546 65 S HA 0.647 5.119 4.470 0.004 0.000 0.274 65 S C -2.422 172.210 174.600 0.052 0.000 1.121 65 S CA -1.207 57.031 58.200 0.062 0.000 0.887 65 S CB 1.774 65.012 63.200 0.064 0.000 1.094 65 S HN 0.324 nan 8.310 nan 0.000 0.474 66 P HA 0.316 nan 4.420 nan 0.000 0.255 66 P C 0.807 178.129 177.300 0.037 0.000 1.248 66 P CA 0.750 63.873 63.100 0.040 0.000 0.807 66 P CB 0.043 31.769 31.700 0.045 0.000 1.150 67 G N -1.179 107.649 108.800 0.047 0.000 2.337 67 G HA2 0.319 4.281 3.960 0.004 0.000 0.197 67 G HA3 0.319 4.281 3.960 0.004 0.000 0.197 67 G C -0.353 174.581 174.900 0.056 0.000 1.238 67 G CA -0.301 44.835 45.100 0.059 0.000 1.119 67 G HN 0.561 nan 8.290 nan 0.000 0.514 68 G N -2.626 106.210 108.800 0.061 0.000 2.404 68 G HA2 0.542 4.504 3.960 0.004 0.000 0.253 68 G HA3 0.542 4.504 3.960 0.004 0.000 0.253 68 G C -0.699 174.225 174.900 0.041 0.000 1.253 68 G CA 0.569 45.696 45.100 0.046 0.000 0.917 68 G HN 1.792 nan 8.290 nan 0.000 0.480 69 V N 1.495 121.426 119.914 0.029 0.000 2.585 69 V HA 0.181 4.303 4.120 0.004 0.000 0.296 69 V C 1.971 178.078 176.094 0.023 0.000 1.035 69 V CA 0.210 62.523 62.300 0.021 0.000 1.084 69 V CB 1.028 32.860 31.823 0.014 0.000 0.953 69 V HN 0.679 nan 8.190 nan 0.000 0.483 70 V N 4.445 124.370 119.914 0.017 0.000 2.255 70 V HA -0.257 3.865 4.120 0.004 0.000 0.247 70 V C 2.585 178.688 176.094 0.014 0.000 1.051 70 V CA 2.760 65.069 62.300 0.015 0.000 1.018 70 V CB -1.047 30.777 31.823 0.001 0.000 0.641 70 V HN 1.160 nan 8.190 nan 0.000 0.445 71 T N -1.065 113.495 114.554 0.010 0.000 2.833 71 T HA -0.118 4.234 4.350 0.004 0.000 0.269 71 T C 1.856 176.569 174.700 0.021 0.000 1.054 71 T CA 1.478 63.586 62.100 0.014 0.000 1.135 71 T CB -0.441 68.431 68.868 0.007 0.000 0.869 71 T HN 0.485 nan 8.240 nan 0.000 0.466 72 A N 1.661 124.493 122.820 0.020 0.000 1.930 72 A HA 0.323 4.646 4.320 0.004 0.000 0.217 72 A C 2.701 180.306 177.584 0.036 0.000 1.175 72 A CA 1.429 53.481 52.037 0.024 0.000 0.627 72 A CB -1.477 17.535 19.000 0.020 0.000 0.815 72 A HN 0.604 nan 8.150 nan 0.000 0.443 73 G N -0.263 108.559 108.800 0.038 0.000 2.402 73 G HA2 -0.105 3.857 3.960 0.004 0.000 0.216 73 G HA3 -0.105 3.857 3.960 0.004 0.000 0.216 73 G C 1.478 176.421 174.900 0.071 0.000 1.162 73 G CA 0.870 45.999 45.100 0.047 0.000 0.777 73 G HN 0.417 nan 8.290 nan 0.000 0.539 74 L N 0.637 121.897 121.223 0.062 0.000 2.275 74 L HA 0.000 4.342 4.340 0.004 0.000 0.215 74 L C 3.278 180.228 176.870 0.134 0.000 1.119 74 L CA 0.630 55.535 54.840 0.107 0.000 0.790 74 L CB -0.260 41.836 42.059 0.062 0.000 0.919 74 L HN 0.327 nan 8.230 nan 0.000 0.443 75 A N 0.597 123.463 122.820 0.077 0.000 1.872 75 A HA -0.139 4.183 4.320 0.004 0.000 0.214 75 A C 2.174 179.790 177.584 0.053 0.000 1.187 75 A CA 1.221 53.288 52.037 0.050 0.000 0.614 75 A CB -0.459 18.558 19.000 0.028 0.000 0.826 75 A HN 0.298 nan 8.150 nan 0.000 0.442 76 I N -1.836 118.774 120.570 0.066 0.000 2.179 76 I HA -0.265 3.907 4.170 0.004 0.000 0.242 76 I C 2.489 178.645 176.117 0.064 0.000 1.088 76 I CA 1.856 63.191 61.300 0.059 0.000 1.357 76 I CB -0.536 37.502 38.000 0.064 0.000 1.051 76 I HN 0.538 nan 8.210 nan 0.000 0.409 77 Y N 2.171 122.461 120.300 -0.017 0.000 2.053 77 Y HA -0.370 4.182 4.550 0.004 0.000 0.277 77 Y C 2.255 178.154 175.900 -0.001 0.000 1.159 77 Y CA 2.043 60.121 58.100 -0.035 0.000 1.125 77 Y CB -0.517 37.906 38.460 -0.062 0.000 0.969 77 Y HN 0.178 nan 8.280 nan 0.000 0.492 78 D N -0.740 119.609 120.400 -0.086 0.000 2.123 78 D HA -0.168 4.474 4.640 0.004 0.000 0.196 78 D C 2.157 178.399 176.300 -0.097 0.000 0.992 78 D CA 2.077 55.993 54.000 -0.139 0.000 0.833 78 D CB -0.457 40.340 40.800 -0.005 0.000 0.954 78 D HN 0.436 nan 8.370 nan 0.000 0.455 79 T N 0.518 115.047 114.554 -0.041 0.000 2.746 79 T HA -0.120 4.233 4.350 0.004 0.000 0.267 79 T C 2.135 176.837 174.700 0.003 0.000 1.039 79 T CA 0.923 63.032 62.100 0.015 0.000 1.142 79 T CB -0.127 68.752 68.868 0.020 0.000 0.866 79 T HN 0.162 nan 8.240 nan 0.000 0.444 80 M N 0.745 120.303 119.600 -0.069 0.000 2.117 80 M HA -0.111 4.372 4.480 0.004 0.000 0.262 80 M C 2.506 178.739 176.300 -0.112 0.000 1.065 80 M CA 1.317 56.568 55.300 -0.082 0.000 1.114 80 M CB -0.251 32.289 32.600 -0.100 0.000 1.361 80 M HN 0.094 nan 8.290 nan 0.000 0.408 81 Q N -1.157 118.519 119.800 -0.208 0.000 2.245 81 Q HA -0.098 4.244 4.340 0.004 0.000 0.201 81 Q C 1.733 177.705 176.000 -0.046 0.000 0.955 81 Q CA 1.316 57.019 55.803 -0.166 0.000 0.870 81 Q CB -0.532 28.024 28.738 -0.303 0.000 0.945 81 Q HN 0.567 nan 8.270 nan 0.000 0.461 82 Y N 1.872 122.097 120.300 -0.125 0.000 2.220 82 Y HA -0.027 4.525 4.550 0.004 0.000 0.291 82 Y C 1.347 177.213 175.900 -0.057 0.000 1.129 82 Y CA 0.086 58.140 58.100 -0.076 0.000 1.161 82 Y CB 0.049 38.473 38.460 -0.061 0.000 0.997 82 Y HN 0.081 nan 8.280 nan 0.000 0.522 83 I N -1.064 119.486 120.570 -0.032 0.000 2.836 83 I HA 0.004 4.177 4.170 0.004 0.000 0.285 83 I C 0.775 176.814 176.117 -0.130 0.000 1.174 83 I CA -0.064 61.179 61.300 -0.094 0.000 1.405 83 I CB 0.781 38.768 38.000 -0.022 0.000 1.385 83 I HN 0.083 nan 8.210 nan 0.000 0.594 84 L N 2.284 123.428 121.223 -0.132 0.000 2.341 84 L HA 0.072 4.414 4.340 0.004 0.000 0.214 84 L C 0.737 177.559 176.870 -0.080 0.000 1.115 84 L CA 0.327 55.099 54.840 -0.113 0.000 0.820 84 L CB -1.000 40.993 42.059 -0.110 0.000 0.944 84 L HN 0.706 nan 8.230 nan 0.000 0.452 85 N N 0.754 119.412 118.700 -0.070 0.000 2.395 85 N HA 0.082 4.824 4.740 0.004 0.000 0.246 85 N C -2.448 173.027 175.510 -0.057 0.000 1.246 85 N CA -0.698 52.315 53.050 -0.061 0.000 0.879 85 N CB -0.096 38.355 38.487 -0.059 0.000 1.098 85 N HN -0.095 nan 8.380 nan 0.000 0.444 86 P HA 0.244 nan 4.420 nan 0.000 0.280 86 P C -0.656 176.605 177.300 -0.065 0.000 1.244 86 P CA 0.053 63.122 63.100 -0.051 0.000 0.784 86 P CB 0.687 32.361 31.700 -0.043 0.000 0.913 87 I N 2.700 123.239 120.570 -0.051 0.000 2.382 87 I HA 0.239 4.411 4.170 0.004 0.000 0.286 87 I C -0.059 176.042 176.117 -0.027 0.000 1.002 87 I CA -0.746 60.528 61.300 -0.043 0.000 1.135 87 I CB 1.273 39.260 38.000 -0.021 0.000 1.288 87 I HN 0.325 nan 8.210 nan 0.000 0.448 88 C N 6.759 126.057 119.300 -0.003 0.000 2.246 88 C HA 0.560 5.022 4.460 0.004 0.000 0.329 88 C C 0.898 176.011 174.990 0.206 0.000 1.221 88 C CA -0.243 58.825 59.018 0.084 0.000 1.697 88 C CB -0.618 27.301 27.740 0.299 0.000 2.312 88 C HN 0.842 nan 8.230 nan 0.000 0.509 89 T N 3.221 117.793 114.554 0.030 0.000 2.875 89 T HA 0.658 5.011 4.350 0.004 0.000 0.284 89 T C -1.079 173.671 174.700 0.083 0.000 0.995 89 T CA -0.406 61.783 62.100 0.148 0.000 1.060 89 T CB 0.802 69.710 68.868 0.066 0.000 0.967 89 T HN 0.771 nan 8.240 nan 0.000 0.476 90 W N 1.507 122.972 121.300 0.274 0.000 2.619 90 W HA 0.534 5.195 4.660 0.003 0.000 0.327 90 W C -0.270 176.338 176.519 0.149 0.000 1.027 90 W CA -1.219 56.267 57.345 0.236 0.000 1.233 90 W CB 1.307 30.892 29.460 0.208 0.000 1.370 90 W HN 0.909 nan 8.180 nan 0.000 0.453 91 C N 5.007 124.485 119.300 0.297 0.000 2.373 91 C HA 0.768 5.230 4.460 0.004 0.000 0.354 91 C C -0.183 174.912 174.990 0.175 0.000 1.249 91 C CA -0.192 58.945 59.018 0.197 0.000 1.784 91 C CB -1.222 26.598 27.740 0.133 0.000 2.408 91 C HN 0.442 nan 8.230 nan 0.000 0.542 92 V N 8.029 128.024 119.914 0.136 0.000 2.483 92 V HA 0.749 4.872 4.120 0.004 0.000 0.297 92 V C 0.993 177.129 176.094 0.070 0.000 1.027 92 V CA 0.742 63.090 62.300 0.079 0.000 0.855 92 V CB 0.845 32.683 31.823 0.024 0.000 0.995 92 V HN 1.355 nan 8.190 nan 0.000 0.424 93 G N 4.716 113.550 108.800 0.057 0.000 5.356 93 G HA2 -0.246 3.716 3.960 0.004 0.000 0.309 93 G HA3 -0.246 3.716 3.960 0.004 0.000 0.309 93 G C 0.068 175.005 174.900 0.061 0.000 1.451 93 G CA 0.863 45.995 45.100 0.052 0.000 0.978 93 G HN 1.269 nan 8.290 nan 0.000 0.771 94 Q N -1.059 118.781 119.800 0.068 0.000 2.522 94 Q HA 0.719 5.061 4.340 0.004 0.000 0.285 94 Q C -1.062 174.980 176.000 0.070 0.000 0.982 94 Q CA -0.351 55.493 55.803 0.069 0.000 0.805 94 Q CB 1.784 30.563 28.738 0.068 0.000 1.457 94 Q HN 1.991 nan 8.270 nan 0.000 0.394 95 A N 0.899 123.755 122.820 0.060 0.000 2.855 95 A HA 0.778 5.101 4.320 0.004 0.000 0.313 95 A C -0.976 176.622 177.584 0.023 0.000 1.173 95 A CA -0.005 52.067 52.037 0.057 0.000 0.753 95 A CB 0.682 19.726 19.000 0.072 0.000 1.200 95 A HN 0.869 nan 8.150 nan 0.000 0.442 96 A N 1.249 124.072 122.820 0.004 0.000 2.324 96 A HA 0.882 5.204 4.320 0.004 0.000 0.330 96 A C 0.882 178.436 177.584 -0.050 0.000 1.165 96 A CA 0.459 52.454 52.037 -0.069 0.000 0.813 96 A CB 0.777 19.726 19.000 -0.084 0.000 1.197 96 A HN 2.171 nan 8.150 nan 0.000 0.484 97 S N 0.226 115.857 115.700 -0.115 0.000 4.059 97 S HA -0.251 4.221 4.470 0.004 0.000 0.624 97 S C 1.617 176.297 174.600 0.134 0.000 2.019 97 S CA 1.491 59.705 58.200 0.023 0.000 4.197 97 S CB -1.073 62.195 63.200 0.114 0.000 0.215 97 S HN 0.883 nan 8.310 nan 0.000 0.609 98 M N 1.519 121.197 119.600 0.130 0.000 2.260 98 M HA -0.061 4.421 4.480 0.004 0.000 0.261 98 M C 2.289 178.628 176.300 0.066 0.000 1.066 98 M CA 2.182 57.540 55.300 0.096 0.000 1.082 98 M CB -2.277 30.365 32.600 0.070 0.000 1.388 98 M HN 0.730 nan 8.290 nan 0.000 0.419 99 G N -0.110 108.730 108.800 0.065 0.000 2.422 99 G HA2 -0.204 3.758 3.960 0.004 0.000 0.218 99 G HA3 -0.204 3.758 3.960 0.004 0.000 0.218 99 G C 1.685 176.621 174.900 0.061 0.000 1.146 99 G CA 1.409 46.545 45.100 0.061 0.000 0.769 99 G HN 0.605 nan 8.290 nan 0.000 0.547 100 S N 0.136 115.882 115.700 0.076 0.000 2.428 100 S HA 0.065 4.537 4.470 0.004 0.000 0.230 100 S C 2.289 176.926 174.600 0.062 0.000 1.014 100 S CA 0.938 59.197 58.200 0.097 0.000 0.957 100 S CB -0.217 63.061 63.200 0.129 0.000 0.784 100 S HN 0.318 nan 8.310 nan 0.000 0.499 101 L N 0.759 121.973 121.223 -0.015 0.000 2.093 101 L HA 0.086 4.428 4.340 0.004 0.000 0.208 101 L C 2.311 179.052 176.870 -0.216 0.000 1.085 101 L CA 1.234 55.859 54.840 -0.358 0.000 0.755 101 L CB -0.299 41.497 42.059 -0.439 0.000 0.904 101 L HN 0.324 nan 8.230 nan 0.000 0.435 102 L N -0.791 120.393 121.223 -0.064 0.000 2.093 102 L HA -0.212 4.130 4.340 0.004 0.000 0.208 102 L C 2.526 179.397 176.870 0.000 0.000 1.085 102 L CA 0.699 55.540 54.840 0.001 0.000 0.755 102 L CB -0.602 41.485 42.059 0.047 0.000 0.904 102 L HN 0.346 nan 8.230 nan 0.000 0.435 103 L N 0.634 121.866 121.223 0.014 0.000 2.017 103 L HA -0.147 4.195 4.340 0.004 0.000 0.208 103 L C 2.581 179.447 176.870 -0.007 0.000 1.073 103 L CA 2.123 56.980 54.840 0.029 0.000 0.745 103 L CB -0.739 41.353 42.059 0.054 0.000 0.894 103 L HN 0.136 nan 8.230 nan 0.000 0.432 104 A N -0.864 121.940 122.820 -0.027 0.000 2.121 104 A HA 0.107 4.429 4.320 0.004 0.000 0.218 104 A C 2.188 179.724 177.584 -0.080 0.000 1.154 104 A CA 1.168 53.191 52.037 -0.022 0.000 0.679 104 A CB -0.916 18.078 19.000 -0.009 0.000 0.795 104 A HN 0.545 nan 8.150 nan 0.000 0.458 105 A N -0.251 122.462 122.820 -0.178 0.000 2.251 105 A HA 0.465 4.787 4.320 0.004 0.000 0.209 105 A C 1.362 178.921 177.584 -0.042 0.000 1.187 105 A CA 0.539 52.417 52.037 -0.266 0.000 0.823 105 A CB -0.869 18.055 19.000 -0.127 0.000 0.846 105 A HN 0.635 nan 8.150 nan 0.000 0.486 106 G N -0.615 108.175 108.800 -0.016 0.000 2.667 106 G HA2 0.365 4.327 3.960 0.004 0.000 0.250 106 G HA3 0.365 4.327 3.960 0.004 0.000 0.250 106 G C 0.102 175.005 174.900 0.005 0.000 1.212 106 G CA 0.027 45.117 45.100 -0.016 0.000 0.874 106 G HN 0.182 nan 8.290 nan 0.000 0.561 107 T N 2.661 117.203 114.554 -0.021 0.000 2.928 107 T HA 0.239 4.591 4.350 0.004 0.000 0.305 107 T C -2.032 172.649 174.700 -0.031 0.000 1.035 107 T CA -0.162 61.928 62.100 -0.016 0.000 1.145 107 T CB 0.918 69.767 68.868 -0.032 0.000 0.963 107 T HN 0.215 nan 8.240 nan 0.000 0.545 108 P HA 0.145 nan 4.420 nan 0.000 0.264 108 P C 1.049 178.318 177.300 -0.051 0.000 1.183 108 P CA 0.981 64.065 63.100 -0.027 0.000 0.763 108 P CB 0.221 31.908 31.700 -0.021 0.000 0.807 109 G N 2.722 111.478 108.800 -0.073 0.000 2.199 109 G HA2 -0.316 3.646 3.960 0.004 0.000 0.254 109 G HA3 -0.316 3.646 3.960 0.004 0.000 0.254 109 G C 0.559 175.371 174.900 -0.147 0.000 0.982 109 G CA 0.239 45.291 45.100 -0.080 0.000 0.632 109 G HN 0.517 nan 8.290 nan 0.000 0.529 110 M N 0.347 119.818 119.600 -0.214 0.000 2.589 110 M HA 0.304 4.786 4.480 0.004 0.000 0.344 110 M C 0.626 176.507 176.300 -0.698 0.000 1.168 110 M CA -0.138 54.939 55.300 -0.373 0.000 0.956 110 M CB 0.702 33.214 32.600 -0.148 0.000 1.370 110 M HN 0.080 nan 8.290 nan 0.000 0.518 111 R N 0.829 120.967 120.500 -0.603 0.000 2.229 111 R HA 0.413 4.755 4.340 0.004 0.000 0.332 111 R C -0.604 175.312 176.300 -0.640 0.000 0.989 111 R CA -0.240 55.561 56.100 -0.499 0.000 0.842 111 R CB 0.884 31.061 30.300 -0.205 0.000 1.119 111 R HN 0.191 nan 8.270 nan 0.000 0.456 112 H N -0.083 118.782 119.070 -0.342 0.000 2.754 112 H HA 0.566 5.124 4.556 0.003 0.000 0.352 112 H C -0.534 174.720 175.328 -0.123 0.000 1.213 112 H CA -0.991 54.837 56.048 -0.368 0.000 1.244 112 H CB 2.383 31.581 29.762 -0.940 0.000 1.843 112 H HN 0.452 nan 8.280 nan 0.000 0.587 113 S N 0.392 116.168 115.700 0.127 0.000 2.542 113 S HA 0.374 4.846 4.470 0.004 0.000 0.276 113 S C -1.058 173.641 174.600 0.165 0.000 1.148 113 S CA -0.733 57.559 58.200 0.154 0.000 0.886 113 S CB 0.871 64.129 63.200 0.096 0.000 1.109 113 S HN 0.433 nan 8.310 nan 0.000 0.458 114 L N 4.168 125.490 121.223 0.164 0.000 2.466 114 L HA 0.347 4.689 4.340 0.004 0.000 0.257 114 L C -1.380 175.540 176.870 0.082 0.000 1.189 114 L CA -2.008 52.908 54.840 0.126 0.000 0.813 114 L CB 0.491 42.608 42.059 0.096 0.000 1.118 114 L HN 0.531 nan 8.230 nan 0.000 0.471 115 P HA -0.149 nan 4.420 nan 0.000 0.216 115 P C 0.463 177.785 177.300 0.036 0.000 1.153 115 P CA 1.425 64.549 63.100 0.040 0.000 0.858 115 P CB 0.157 31.872 31.700 0.024 0.000 0.789 116 N N -1.479 117.243 118.700 0.037 0.000 2.238 116 N HA 0.118 4.860 4.740 0.004 0.000 0.222 116 N C -0.064 175.468 175.510 0.037 0.000 1.133 116 N CA 0.164 53.233 53.050 0.031 0.000 0.854 116 N CB 0.251 38.752 38.487 0.023 0.000 1.041 116 N HN 0.120 nan 8.380 nan 0.000 0.510 117 S N 1.134 116.863 115.700 0.049 0.000 2.624 117 S HA 0.356 4.828 4.470 0.004 0.000 0.263 117 S C 0.637 175.271 174.600 0.057 0.000 1.287 117 S CA -0.458 57.776 58.200 0.057 0.000 0.990 117 S CB 1.086 64.330 63.200 0.073 0.000 0.950 117 S HN 0.424 nan 8.310 nan 0.000 0.561 118 R N -0.342 120.197 120.500 0.065 0.000 2.686 118 R HA 0.738 5.080 4.340 0.004 0.000 0.283 118 R C -1.839 174.504 176.300 0.073 0.000 0.978 118 R CA -0.736 55.410 56.100 0.077 0.000 0.897 118 R CB 0.595 30.955 30.300 0.100 0.000 1.192 118 R HN 0.371 nan 8.270 nan 0.000 0.457 119 I N 2.776 123.378 120.570 0.054 0.000 2.562 119 I HA 0.529 4.701 4.170 0.004 0.000 0.301 119 I C -0.225 175.848 176.117 -0.073 0.000 1.003 119 I CA -0.868 60.436 61.300 0.006 0.000 1.127 119 I CB 2.017 40.021 38.000 0.007 0.000 1.304 119 I HN 0.654 nan 8.210 nan 0.000 0.446 120 M N 7.101 126.596 119.600 -0.175 0.000 2.371 120 M HA 0.588 5.070 4.480 0.004 0.000 0.287 120 M C -1.949 174.131 176.300 -0.367 0.000 1.149 120 M CA -0.505 54.544 55.300 -0.419 0.000 0.929 120 M CB 2.172 34.331 32.600 -0.734 0.000 1.683 120 M HN 0.591 nan 8.290 nan 0.000 0.470 121 I N 1.687 122.007 120.570 -0.416 0.000 2.828 121 I HA 0.824 4.996 4.170 0.004 0.000 0.302 121 I C -1.332 174.624 176.117 -0.270 0.000 1.101 121 I CA -0.572 60.528 61.300 -0.333 0.000 1.031 121 I CB 2.688 40.428 38.000 -0.433 0.000 1.231 121 I HN 0.942 nan 8.210 nan 0.000 0.427 122 H N 1.758 120.700 119.070 -0.214 0.000 2.969 122 H HA 0.304 4.861 4.556 0.002 0.000 0.304 122 H C -1.785 173.531 175.328 -0.020 0.000 1.400 122 H CA -1.267 54.706 56.048 -0.124 0.000 1.182 122 H CB 1.095 30.787 29.762 -0.116 0.000 1.865 122 H HN 0.835 nan 8.280 nan 0.000 0.512 123 Q N 1.302 121.148 119.800 0.077 0.000 2.492 123 Q HA 0.387 4.729 4.340 0.004 0.000 0.238 123 Q C -2.337 173.527 176.000 -0.226 0.000 1.045 123 Q CA -1.720 54.083 55.803 -0.000 0.000 0.934 123 Q CB 0.436 29.181 28.738 0.011 0.000 1.276 123 Q HN 0.422 nan 8.270 nan 0.000 0.521 124 P HA 0.107 nan 4.420 nan 0.000 0.276 124 P C -0.950 176.235 177.300 -0.192 0.000 1.244 124 P CA -0.326 62.659 63.100 -0.191 0.000 0.801 124 P CB 1.368 32.998 31.700 -0.117 0.000 1.006 125 S N -0.477 115.120 115.700 -0.173 0.000 2.600 125 S HA 0.880 5.352 4.470 0.004 0.000 0.300 125 S C 0.104 174.659 174.600 -0.075 0.000 1.087 125 S CA -0.360 57.767 58.200 -0.122 0.000 0.965 125 S CB 1.894 65.020 63.200 -0.123 0.000 1.089 125 S HN 0.865 nan 8.310 nan 0.000 0.496 126 G N -0.416 108.351 108.800 -0.055 0.000 2.494 126 G HA2 0.699 4.662 3.960 0.004 0.000 0.308 126 G HA3 0.699 4.662 3.960 0.004 0.000 0.308 126 G C -0.833 174.049 174.900 -0.029 0.000 1.263 126 G CA -0.014 45.063 45.100 -0.038 0.000 0.840 126 G HN 1.022 nan 8.290 nan 0.000 0.479 127 G N -1.943 106.844 108.800 -0.023 0.000 2.788 127 G HA2 0.994 4.956 3.960 0.004 0.000 0.293 127 G HA3 0.994 4.956 3.960 0.004 0.000 0.293 127 G C -1.085 173.805 174.900 -0.017 0.000 1.392 127 G CA 0.119 45.208 45.100 -0.018 0.000 0.810 127 G HN 2.141 nan 8.290 nan 0.000 0.508 128 A N -0.200 122.612 122.820 -0.014 0.000 2.596 128 A HA 0.757 5.079 4.320 0.004 0.000 0.305 128 A C -0.737 176.841 177.584 -0.010 0.000 1.032 128 A CA -0.253 51.776 52.037 -0.012 0.000 0.776 128 A CB 1.059 20.050 19.000 -0.015 0.000 1.253 128 A HN 1.756 nan 8.150 nan 0.000 0.402 129 R N 1.328 121.823 120.500 -0.009 0.000 2.680 129 R HA 0.895 5.237 4.340 0.004 0.000 0.269 129 R C 0.186 176.482 176.300 -0.006 0.000 1.026 129 R CA -0.224 55.872 56.100 -0.007 0.000 0.889 129 R CB 1.365 31.662 30.300 -0.006 0.000 1.241 129 R HN 2.638 nan 8.270 nan 0.000 0.463 130 G N 0.913 109.710 108.800 -0.006 0.000 2.270 130 G HA2 -0.042 3.920 3.960 0.004 0.000 0.268 130 G HA3 -0.042 3.920 3.960 0.004 0.000 0.268 130 G C -1.407 173.490 174.900 -0.005 0.000 1.312 130 G CA -0.915 44.181 45.100 -0.005 0.000 1.050 130 G HN 0.647 nan 8.290 nan 0.000 0.474 131 Q N -0.102 119.696 119.800 -0.005 0.000 2.492 131 Q HA 0.460 4.802 4.340 0.004 0.000 0.238 131 Q C 1.809 177.806 176.000 -0.005 0.000 1.045 131 Q CA 0.199 55.999 55.803 -0.005 0.000 0.934 131 Q CB 1.034 29.769 28.738 -0.004 0.000 1.276 131 Q HN 1.102 nan 8.270 nan 0.000 0.521 132 A N 1.532 124.349 122.820 -0.005 0.000 1.908 132 A HA -0.200 4.122 4.320 0.004 0.000 0.218 132 A C 2.070 179.651 177.584 -0.006 0.000 1.181 132 A CA 2.249 54.282 52.037 -0.005 0.000 0.627 132 A CB -0.873 18.124 19.000 -0.005 0.000 0.818 132 A HN 0.849 nan 8.150 nan 0.000 0.445 133 T N 0.340 114.891 114.554 -0.005 0.000 2.699 133 T HA -0.154 4.199 4.350 0.004 0.000 0.268 133 T C 1.472 176.168 174.700 -0.007 0.000 1.036 133 T CA 1.619 63.715 62.100 -0.006 0.000 1.147 133 T CB -0.413 68.452 68.868 -0.005 0.000 0.862 133 T HN 0.508 nan 8.240 nan 0.000 0.446 134 D N 0.718 121.114 120.400 -0.007 0.000 2.149 134 D HA 0.049 4.691 4.640 0.004 0.000 0.201 134 D C 2.143 178.438 176.300 -0.009 0.000 0.972 134 D CA 0.664 54.659 54.000 -0.008 0.000 0.835 134 D CB -0.203 40.593 40.800 -0.007 0.000 0.966 134 D HN 0.367 nan 8.370 nan 0.000 0.476 135 I N 1.395 121.959 120.570 -0.009 0.000 2.226 135 I HA -0.235 3.937 4.170 0.004 0.000 0.245 135 I C 2.548 178.658 176.117 -0.012 0.000 1.100 135 I CA 0.777 62.071 61.300 -0.010 0.000 1.374 135 I CB -0.189 37.805 38.000 -0.009 0.000 1.057 135 I HN -0.091 nan 8.210 nan 0.000 0.413 136 A N 1.238 124.052 122.820 -0.010 0.000 1.877 136 A HA -0.192 4.130 4.320 0.004 0.000 0.216 136 A C 2.286 179.862 177.584 -0.012 0.000 1.186 136 A CA 1.523 53.553 52.037 -0.011 0.000 0.620 136 A CB -0.830 18.164 19.000 -0.009 0.000 0.822 136 A HN 0.366 nan 8.150 nan 0.000 0.443 137 I N -0.480 120.083 120.570 -0.011 0.000 2.208 137 I HA -0.292 3.880 4.170 0.004 0.000 0.245 137 I C 2.689 178.797 176.117 -0.015 0.000 1.097 137 I CA 1.269 62.562 61.300 -0.012 0.000 1.363 137 I CB -0.308 37.687 38.000 -0.010 0.000 1.051 137 I HN 0.348 nan 8.210 nan 0.000 0.413 138 Q N 0.443 120.234 119.800 -0.015 0.000 2.119 138 Q HA -0.093 4.249 4.340 0.004 0.000 0.201 138 Q C 2.450 178.436 176.000 -0.023 0.000 0.972 138 Q CA 1.673 57.465 55.803 -0.018 0.000 0.847 138 Q CB -0.457 28.270 28.738 -0.017 0.000 0.903 138 Q HN 0.560 nan 8.270 nan 0.000 0.433 139 A N 1.337 124.143 122.820 -0.022 0.000 1.877 139 A HA -0.234 4.088 4.320 0.004 0.000 0.216 139 A C 2.063 179.629 177.584 -0.029 0.000 1.186 139 A CA 1.746 53.767 52.037 -0.026 0.000 0.620 139 A CB -0.614 18.373 19.000 -0.022 0.000 0.822 139 A HN 0.477 nan 8.150 nan 0.000 0.443 140 E N -0.419 119.767 120.200 -0.024 0.000 2.085 140 E HA -0.297 4.055 4.350 0.004 0.000 0.194 140 E C 1.954 178.537 176.600 -0.029 0.000 0.994 140 E CA 1.681 58.067 56.400 -0.024 0.000 0.801 140 E CB -0.137 29.552 29.700 -0.018 0.000 0.743 140 E HN 0.578 nan 8.360 nan 0.000 0.453 141 E N 0.971 121.155 120.200 -0.027 0.000 2.072 141 E HA -0.147 4.205 4.350 0.004 0.000 0.191 141 E C 2.002 178.578 176.600 -0.040 0.000 0.985 141 E CA 1.172 57.554 56.400 -0.029 0.000 0.801 141 E CB -0.417 29.270 29.700 -0.023 0.000 0.750 141 E HN 0.474 nan 8.360 nan 0.000 0.452 142 I N -0.134 120.410 120.570 -0.045 0.000 2.493 142 I HA -0.185 3.987 4.170 0.004 0.000 0.254 142 I C 2.308 178.376 176.117 -0.081 0.000 1.160 142 I CA 0.891 62.155 61.300 -0.060 0.000 1.445 142 I CB -0.069 37.896 38.000 -0.058 0.000 1.086 142 I HN 0.306 nan 8.210 nan 0.000 0.433 143 M N 0.569 120.126 119.600 -0.072 0.000 2.117 143 M HA -0.263 4.219 4.480 0.004 0.000 0.262 143 M C 2.108 178.352 176.300 -0.093 0.000 1.065 143 M CA 1.858 57.108 55.300 -0.085 0.000 1.114 143 M CB -0.105 32.460 32.600 -0.058 0.000 1.361 143 M HN 0.054 nan 8.290 nan 0.000 0.408 144 K N 0.293 120.654 120.400 -0.065 0.000 2.057 144 K HA -0.120 4.202 4.320 0.004 0.000 0.207 144 K C 1.883 178.442 176.600 -0.069 0.000 1.049 144 K CA 1.406 57.660 56.287 -0.055 0.000 0.931 144 K CB -0.325 32.154 32.500 -0.034 0.000 0.714 144 K HN 0.390 nan 8.250 nan 0.000 0.440 145 L N 1.204 122.383 121.223 -0.074 0.000 2.042 145 L HA -0.235 4.107 4.340 0.004 0.000 0.210 145 L C 2.640 179.434 176.870 -0.126 0.000 1.076 145 L CA 1.381 56.175 54.840 -0.075 0.000 0.749 145 L CB -0.453 41.567 42.059 -0.065 0.000 0.893 145 L HN 0.214 nan 8.230 nan 0.000 0.432 146 K N 0.763 121.041 120.400 -0.203 0.000 2.009 146 K HA -0.224 4.098 4.320 0.004 0.000 0.210 146 K C 2.151 178.449 176.600 -0.504 0.000 1.049 146 K CA 1.634 57.674 56.287 -0.413 0.000 0.929 146 K CB 0.016 32.245 32.500 -0.452 0.000 0.714 146 K HN 0.191 nan 8.250 nan 0.000 0.440 147 K N 0.466 120.692 120.400 -0.290 0.000 2.097 147 K HA -0.222 4.100 4.320 0.004 0.000 0.206 147 K C 2.374 178.966 176.600 -0.013 0.000 1.049 147 K CA 1.672 57.884 56.287 -0.125 0.000 0.933 147 K CB -0.107 32.364 32.500 -0.048 0.000 0.717 147 K HN 0.340 nan 8.250 nan 0.000 0.442 148 Q N 1.190 120.970 119.800 -0.033 0.000 2.050 148 Q HA -0.159 4.183 4.340 0.004 0.000 0.202 148 Q C 2.109 178.132 176.000 0.039 0.000 0.980 148 Q CA 1.303 57.111 55.803 0.008 0.000 0.840 148 Q CB -0.035 28.697 28.738 -0.010 0.000 0.898 148 Q HN 0.281 nan 8.270 nan 0.000 0.424 149 L N -0.335 120.912 121.223 0.040 0.000 2.046 149 L HA -0.201 4.141 4.340 0.004 0.000 0.208 149 L C 2.437 179.540 176.870 0.388 0.000 1.077 149 L CA 0.908 55.838 54.840 0.150 0.000 0.747 149 L CB -0.638 41.527 42.059 0.178 0.000 0.896 149 L HN 0.301 nan 8.230 nan 0.000 0.432 150 Y N 0.722 121.107 120.300 0.141 0.000 2.128 150 Y HA -0.239 4.313 4.550 0.003 0.000 0.284 150 Y C 2.656 178.641 175.900 0.142 0.000 1.154 150 Y CA 0.866 59.051 58.100 0.142 0.000 1.149 150 Y CB -0.946 37.554 38.460 0.067 0.000 0.976 150 Y HN 0.304 nan 8.280 nan 0.000 0.505 151 N N 0.148 119.003 118.700 0.258 0.000 2.223 151 N HA -0.140 4.602 4.740 0.004 0.000 0.185 151 N C 2.003 177.596 175.510 0.137 0.000 1.016 151 N CA 1.233 54.377 53.050 0.157 0.000 0.863 151 N CB -0.425 38.127 38.487 0.109 0.000 0.983 151 N HN 0.366 nan 8.380 nan 0.000 0.429 152 I N -0.266 120.372 120.570 0.113 0.000 2.286 152 I HA -0.243 3.930 4.170 0.004 0.000 0.245 152 I C 1.778 177.952 176.117 0.095 0.000 1.104 152 I CA 0.895 62.220 61.300 0.042 0.000 1.397 152 I CB -0.249 37.596 38.000 -0.258 0.000 1.072 152 I HN 0.030 nan 8.210 nan 0.000 0.417 153 Y N 0.821 121.172 120.300 0.086 0.000 2.181 153 Y HA -0.246 4.305 4.550 0.003 0.000 0.288 153 Y C 2.684 178.639 175.900 0.092 0.000 1.146 153 Y CA 1.502 59.665 58.100 0.104 0.000 1.164 153 Y CB -0.519 38.005 38.460 0.106 0.000 0.982 153 Y HN 0.119 nan 8.280 nan 0.000 0.515 154 A N 0.202 123.152 122.820 0.217 0.000 1.908 154 A HA -0.291 4.031 4.320 0.004 0.000 0.218 154 A C 2.219 179.834 177.584 0.052 0.000 1.181 154 A CA 2.148 54.241 52.037 0.093 0.000 0.627 154 A CB -0.719 18.323 19.000 0.071 0.000 0.818 154 A HN 0.454 nan 8.150 nan 0.000 0.445 155 K N -1.266 119.172 120.400 0.063 0.000 1.985 155 K HA -0.232 4.091 4.320 0.004 0.000 0.210 155 K C 1.894 178.431 176.600 -0.105 0.000 1.047 155 K CA 1.954 58.222 56.287 -0.032 0.000 0.932 155 K CB -0.318 32.154 32.500 -0.047 0.000 0.716 155 K HN 0.629 nan 8.250 nan 0.000 0.439 156 H N -0.808 118.277 119.070 0.024 0.000 2.495 156 H HA -0.023 4.536 4.556 0.004 0.000 0.287 156 H C 1.893 177.228 175.328 0.011 0.000 1.033 156 H CA 1.715 57.774 56.048 0.019 0.000 1.307 156 H CB 0.179 29.951 29.762 0.018 0.000 1.401 156 H HN 0.479 nan 8.280 nan 0.000 0.555 157 T N -2.400 112.219 114.554 0.108 0.000 3.037 157 T HA 0.095 4.448 4.350 0.004 0.000 0.252 157 T C 0.934 175.589 174.700 -0.076 0.000 1.073 157 T CA 0.156 62.270 62.100 0.023 0.000 1.091 157 T CB 0.190 69.054 68.868 -0.005 0.000 0.935 157 T HN 0.221 nan 8.240 nan 0.000 0.488 158 K N 0.510 120.873 120.400 -0.062 0.000 3.339 158 K HA -0.128 4.194 4.320 0.004 0.000 0.299 158 K C -0.371 176.156 176.600 -0.122 0.000 1.270 158 K CA 0.449 56.687 56.287 -0.082 0.000 0.875 158 K CB -1.086 31.369 32.500 -0.076 0.000 1.298 158 K HN 0.470 nan 8.250 nan 0.000 0.485 159 Q N 0.624 120.324 119.800 -0.167 0.000 2.227 159 Q HA 0.267 4.610 4.340 0.004 0.000 0.245 159 Q C 0.583 176.510 176.000 -0.120 0.000 0.926 159 Q CA -0.075 55.596 55.803 -0.220 0.000 0.895 159 Q CB 1.672 30.155 28.738 -0.425 0.000 1.230 159 Q HN 0.321 nan 8.270 nan 0.000 0.450 160 S N 0.431 116.071 115.700 -0.101 0.000 2.584 160 S HA 0.097 4.569 4.470 0.004 0.000 0.270 160 S C 1.236 175.808 174.600 -0.046 0.000 1.346 160 S CA -0.563 57.603 58.200 -0.056 0.000 1.018 160 S CB 0.448 63.621 63.200 -0.045 0.000 0.899 160 S HN 0.715 nan 8.310 nan 0.000 0.542 161 L N 0.825 122.037 121.223 -0.018 0.000 2.083 161 L HA -0.172 4.170 4.340 0.004 0.000 0.209 161 L C 3.022 179.875 176.870 -0.030 0.000 1.083 161 L CA 1.776 56.613 54.840 -0.005 0.000 0.752 161 L CB -0.495 41.583 42.059 0.032 0.000 0.899 161 L HN 0.961 nan 8.230 nan 0.000 0.433 162 Q N -0.808 118.979 119.800 -0.021 0.000 2.084 162 Q HA -0.212 4.130 4.340 0.004 0.000 0.202 162 Q C 2.139 178.117 176.000 -0.037 0.000 0.978 162 Q CA 2.122 57.913 55.803 -0.020 0.000 0.844 162 Q CB 0.050 28.782 28.738 -0.010 0.000 0.898 162 Q HN 0.416 nan 8.270 nan 0.000 0.426 163 V N 0.971 120.862 119.914 -0.039 0.000 2.407 163 V HA -0.262 3.860 4.120 0.004 0.000 0.248 163 V C 2.270 178.358 176.094 -0.010 0.000 1.055 163 V CA 1.159 63.448 62.300 -0.019 0.000 1.049 163 V CB -0.452 31.341 31.823 -0.049 0.000 0.662 163 V HN 0.425 nan 8.190 nan 0.000 0.455 164 I N 0.101 120.624 120.570 -0.079 0.000 2.252 164 I HA -0.185 3.987 4.170 0.004 0.000 0.245 164 I C 2.505 178.347 176.117 -0.457 0.000 1.102 164 I CA 1.504 62.690 61.300 -0.190 0.000 1.385 164 I CB -1.256 36.600 38.000 -0.239 0.000 1.064 164 I HN 0.448 nan 8.210 nan 0.000 0.414 165 E N 0.304 120.264 120.200 -0.399 0.000 2.118 165 E HA -0.216 4.136 4.350 0.004 0.000 0.195 165 E C 2.331 178.841 176.600 -0.149 0.000 0.992 165 E CA 1.694 57.903 56.400 -0.319 0.000 0.804 165 E CB -0.104 29.569 29.700 -0.045 0.000 0.741 165 E HN 0.337 nan 8.360 nan 0.000 0.458 166 S N 0.188 115.831 115.700 -0.095 0.000 2.371 166 S HA -0.059 4.413 4.470 0.004 0.000 0.224 166 S C 2.081 176.646 174.600 -0.058 0.000 1.029 166 S CA 0.958 59.132 58.200 -0.044 0.000 0.978 166 S CB -0.064 63.127 63.200 -0.015 0.000 0.833 166 S HN 0.301 nan 8.310 nan 0.000 0.466 167 A N 0.848 123.622 122.820 -0.076 0.000 2.015 167 A HA 0.190 4.512 4.320 0.004 0.000 0.219 167 A C 2.034 179.514 177.584 -0.174 0.000 1.163 167 A CA 1.202 53.169 52.037 -0.117 0.000 0.646 167 A CB -0.427 18.511 19.000 -0.103 0.000 0.806 167 A HN 0.643 nan 8.150 nan 0.000 0.448 168 M N -1.473 118.012 119.600 -0.191 0.000 2.371 168 M HA 0.100 4.582 4.480 0.004 0.000 0.246 168 M C 1.517 177.832 176.300 0.025 0.000 1.103 168 M CA 0.254 55.482 55.300 -0.120 0.000 1.010 168 M CB 0.475 32.970 32.600 -0.176 0.000 1.457 168 M HN 0.366 nan 8.290 nan 0.000 0.486 169 E N 1.619 121.830 120.200 0.018 0.000 2.160 169 E HA -0.070 4.282 4.350 0.004 0.000 0.195 169 E C 0.361 176.984 176.600 0.038 0.000 0.991 169 E CA 1.284 57.717 56.400 0.055 0.000 0.810 169 E CB 0.436 30.156 29.700 0.034 0.000 0.742 169 E HN 0.188 nan 8.360 nan 0.000 0.466 170 R N 0.281 120.795 120.500 0.023 0.000 2.888 170 R HA 0.247 4.589 4.340 0.004 0.000 0.264 170 R C -0.997 175.319 176.300 0.028 0.000 1.045 170 R CA -0.847 55.274 56.100 0.035 0.000 0.962 170 R CB 0.530 30.848 30.300 0.029 0.000 1.210 170 R HN -0.011 nan 8.270 nan 0.000 0.479 171 D N 1.680 122.111 120.400 0.051 0.000 2.531 171 D HA -0.017 4.625 4.640 0.004 0.000 0.239 171 D C 0.129 176.362 176.300 -0.112 0.000 1.144 171 D CA 0.687 54.652 54.000 -0.059 0.000 0.869 171 D CB 0.428 41.226 40.800 -0.004 0.000 1.160 171 D HN 0.083 nan 8.370 nan 0.000 0.484 172 R N 2.816 123.151 120.500 -0.274 0.000 2.371 172 R HA 0.248 4.591 4.340 0.004 0.000 0.312 172 R C -1.636 174.477 176.300 -0.311 0.000 0.980 172 R CA -0.621 55.351 56.100 -0.214 0.000 0.867 172 R CB -0.124 30.025 30.300 -0.251 0.000 1.163 172 R HN 0.244 nan 8.270 nan 0.000 0.492 173 Y N 3.825 124.050 120.300 -0.126 0.000 2.335 173 Y HA 0.548 5.099 4.550 0.001 0.000 0.323 173 Y C 0.526 176.360 175.900 -0.110 0.000 1.224 173 Y CA -0.301 57.733 58.100 -0.111 0.000 1.241 173 Y CB 1.446 39.860 38.460 -0.076 0.000 1.235 173 Y HN 0.322 nan 8.280 nan 0.000 0.492 174 M N 1.377 121.011 119.600 0.057 0.000 2.470 174 M HA 0.359 4.841 4.480 0.004 0.000 0.285 174 M C -0.627 175.695 176.300 0.037 0.000 1.213 174 M CA -0.865 54.440 55.300 0.009 0.000 0.901 174 M CB 2.523 35.087 32.600 -0.061 0.000 1.718 174 M HN 0.687 nan 8.290 nan 0.000 0.469 175 S N 0.589 116.307 115.700 0.031 0.000 2.655 175 S HA 0.480 4.952 4.470 0.004 0.000 0.265 175 S C -2.334 172.289 174.600 0.037 0.000 1.240 175 S CA -1.065 57.156 58.200 0.034 0.000 0.986 175 S CB 0.662 63.878 63.200 0.026 0.000 0.985 175 S HN 0.432 nan 8.310 nan 0.000 0.562 176 P HA -0.080 nan 4.420 nan 0.000 0.215 176 P C 1.636 178.962 177.300 0.044 0.000 1.153 176 P CA 1.232 64.360 63.100 0.046 0.000 0.853 176 P CB -0.020 31.709 31.700 0.048 0.000 0.788 177 M N -0.763 118.860 119.600 0.037 0.000 2.132 177 M HA -0.137 4.346 4.480 0.004 0.000 0.263 177 M C 1.872 178.200 176.300 0.047 0.000 1.065 177 M CA 1.761 57.084 55.300 0.037 0.000 1.122 177 M CB -1.631 30.986 32.600 0.028 0.000 1.365 177 M HN 0.088 nan 8.290 nan 0.000 0.411 178 E N 0.151 120.378 120.200 0.045 0.000 2.150 178 E HA -0.100 4.252 4.350 0.004 0.000 0.193 178 E C 2.037 178.687 176.600 0.084 0.000 0.985 178 E CA 1.191 57.623 56.400 0.054 0.000 0.814 178 E CB -0.130 29.587 29.700 0.028 0.000 0.752 178 E HN 0.499 nan 8.360 nan 0.000 0.466 179 A N 1.241 124.103 122.820 0.070 0.000 1.968 179 A HA -0.221 4.101 4.320 0.004 0.000 0.217 179 A C 2.117 179.781 177.584 0.133 0.000 1.169 179 A CA 1.269 53.366 52.037 0.100 0.000 0.638 179 A CB -0.352 18.688 19.000 0.067 0.000 0.812 179 A HN 0.201 nan 8.150 nan 0.000 0.446 180 Q N -0.366 119.487 119.800 0.089 0.000 2.020 180 Q HA -0.207 4.135 4.340 0.004 0.000 0.202 180 Q C 1.702 177.749 176.000 0.079 0.000 0.982 180 Q CA 1.663 57.507 55.803 0.068 0.000 0.838 180 Q CB -0.140 28.624 28.738 0.044 0.000 0.899 180 Q HN 0.588 nan 8.270 nan 0.000 0.423 181 E N -0.044 120.209 120.200 0.088 0.000 2.153 181 E HA -0.176 4.177 4.350 0.004 0.000 0.194 181 E C 1.624 178.290 176.600 0.111 0.000 0.988 181 E CA 0.732 57.181 56.400 0.081 0.000 0.811 181 E CB -0.295 29.453 29.700 0.079 0.000 0.746 181 E HN 0.385 nan 8.360 nan 0.000 0.466 182 F N 0.497 120.451 119.950 0.008 0.000 2.558 182 F HA 0.100 4.630 4.527 0.005 0.000 0.298 182 F C 1.462 177.274 175.800 0.020 0.000 1.119 182 F CA 1.387 59.392 58.000 0.009 0.000 1.451 182 F CB 0.344 39.349 39.000 0.008 0.000 1.091 182 F HN 0.156 nan 8.300 nan 0.000 0.563 183 G N 0.202 109.062 108.800 0.100 0.000 2.144 183 G HA2 -0.264 3.699 3.960 0.004 0.000 0.218 183 G HA3 -0.264 3.699 3.960 0.004 0.000 0.218 183 G C 1.066 176.035 174.900 0.116 0.000 0.988 183 G CA 0.265 45.388 45.100 0.038 0.000 0.659 183 G HN 0.420 nan 8.290 nan 0.000 0.522 184 I N 0.354 121.045 120.570 0.201 0.000 2.406 184 I HA 0.147 4.319 4.170 0.004 0.000 0.249 184 I C 1.408 177.579 176.117 0.090 0.000 1.122 184 I CA 1.209 62.621 61.300 0.188 0.000 1.431 184 I CB -0.111 38.019 38.000 0.218 0.000 1.087 184 I HN 0.396 nan 8.210 nan 0.000 0.424 185 L N -3.041 118.218 121.223 0.059 0.000 2.397 185 L HA 0.523 4.865 4.340 0.004 0.000 0.251 185 L C -0.664 176.193 176.870 -0.021 0.000 1.064 185 L CA -0.642 54.195 54.840 -0.005 0.000 0.859 185 L CB 1.202 43.253 42.059 -0.012 0.000 1.468 185 L HN -0.105 nan 8.230 nan 0.000 0.411 186 D N -0.457 119.896 120.400 -0.078 0.000 2.431 186 D HA 0.190 4.832 4.640 0.004 0.000 0.227 186 D C -0.101 176.181 176.300 -0.030 0.000 1.030 186 D CA 0.695 54.658 54.000 -0.061 0.000 0.897 186 D CB 1.502 42.241 40.800 -0.101 0.000 1.058 186 D HN 0.470 nan 8.370 nan 0.000 0.500 187 K N 0.676 121.062 120.400 -0.023 0.000 2.501 187 K HA 0.496 4.818 4.320 0.004 0.000 0.252 187 K C -1.273 175.365 176.600 0.063 0.000 0.934 187 K CA -0.606 55.709 56.287 0.047 0.000 0.797 187 K CB 3.673 36.244 32.500 0.118 0.000 1.270 187 K HN -0.284 nan 8.250 nan 0.000 0.431 188 V N 4.411 124.356 119.914 0.052 0.000 2.328 188 V HA 0.359 4.481 4.120 0.004 0.000 0.278 188 V C -0.437 175.688 176.094 0.052 0.000 1.021 188 V CA -0.743 61.590 62.300 0.055 0.000 0.838 188 V CB 0.650 32.497 31.823 0.041 0.000 0.999 188 V HN 0.552 nan 8.190 nan 0.000 0.447 189 L N 4.767 126.035 121.223 0.075 0.000 2.317 189 L HA 0.508 4.850 4.340 0.004 0.000 0.281 189 L C 0.812 177.728 176.870 0.076 0.000 1.024 189 L CA -0.423 54.462 54.840 0.076 0.000 0.810 189 L CB 1.950 44.074 42.059 0.108 0.000 1.240 189 L HN 0.399 nan 8.230 nan 0.000 0.427 190 V N 1.067 120.995 119.914 0.022 0.000 2.521 190 V HA 0.080 4.202 4.120 0.004 0.000 0.239 190 V C 0.539 176.714 176.094 0.134 0.000 1.053 190 V CA 0.692 62.976 62.300 -0.027 0.000 1.073 190 V CB -0.193 31.479 31.823 -0.251 0.000 0.746 190 V HN 0.725 nan 8.190 nan 0.000 0.476 191 H N -0.274 118.813 119.070 0.027 0.000 2.855 191 H HA 0.513 5.071 4.556 0.003 0.000 0.363 191 H C -2.058 173.285 175.328 0.024 0.000 1.185 191 H CA -1.837 54.220 56.048 0.015 0.000 1.174 191 H CB 1.444 31.211 29.762 0.008 0.000 1.857 191 H HN 0.243 nan 8.280 nan 0.000 0.565 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.149 63.100 0.082 0.000 0.800 192 P CB 0.000 31.713 31.700 0.022 0.000 0.726