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_A 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 HPP 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 0.000 177.297 177.300 -0.005 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 2 L N 2.104 123.328 121.223 0.002 0.000 4.744 2 L HA -0.136 4.204 4.340 0.001 0.000 0.330 2 L C 0.991 177.868 176.870 0.012 0.000 1.234 2 L CA 0.899 55.744 54.840 0.008 0.000 1.045 2 L CB -1.542 40.532 42.059 0.024 0.000 1.655 2 L HN 0.353 nan 8.230 nan 0.000 0.365 3 I N -1.660 118.896 120.570 -0.023 0.000 4.655 3 I HA 0.261 4.432 4.170 0.001 0.000 0.333 3 I C -1.444 174.611 176.117 -0.104 0.000 1.312 3 I CA -0.785 60.486 61.300 -0.049 0.000 1.270 3 I CB -0.758 37.203 38.000 -0.065 0.000 1.318 3 I HN 0.267 nan 8.210 nan 0.000 0.456 4 P HA -0.052 nan 4.420 nan 0.000 0.271 4 P C -0.931 176.282 177.300 -0.146 0.000 1.145 4 P CA 1.139 64.166 63.100 -0.121 0.000 0.751 4 P CB 0.266 31.902 31.700 -0.107 0.000 0.742 5 I N 0.838 121.326 120.570 -0.135 0.000 2.533 5 I HA 0.408 4.578 4.170 0.001 0.000 0.290 5 I C 0.745 176.817 176.117 -0.074 0.000 1.056 5 I CA -0.825 60.386 61.300 -0.147 0.000 1.057 5 I CB 1.660 39.511 38.000 -0.247 0.000 1.240 5 I HN 0.207 nan 8.210 nan 0.000 0.423 6 V N 3.484 123.380 119.914 -0.029 0.000 5.271 6 V HA 0.562 4.682 4.120 0.001 0.000 0.171 6 V C 0.364 176.477 176.094 0.032 0.000 1.167 6 V CA 0.048 62.348 62.300 -0.001 0.000 1.392 6 V CB 0.304 32.129 31.823 0.004 0.000 2.159 6 V HN 0.466 nan 8.190 nan 0.000 0.354 18 D N 3.893 124.525 120.400 0.387 0.000 2.571 18 D HA -0.051 4.590 4.640 0.001 0.000 0.231 18 D C 1.351 177.667 176.300 0.026 0.000 1.133 18 D CA 0.660 54.708 54.000 0.081 0.000 0.862 18 D CB 0.709 41.612 40.800 0.171 0.000 1.179 18 D HN 0.413 nan 8.370 nan 0.000 0.474 19 I N 3.191 123.674 120.570 -0.144 0.000 2.236 19 I HA -0.320 3.850 4.170 0.001 0.000 0.249 19 I C 1.235 177.247 176.117 -0.174 0.000 1.102 19 I CA 1.672 62.843 61.300 -0.216 0.000 1.365 19 I CB -0.427 37.341 38.000 -0.387 0.000 1.051 19 I HN 0.517 nan 8.210 nan 0.000 0.420 20 Y N -0.008 120.323 120.300 0.053 0.000 2.220 20 Y HA -0.113 4.437 4.550 0.001 0.000 0.291 20 Y C 2.787 178.720 175.900 0.055 0.000 1.129 20 Y CA 1.329 59.459 58.100 0.050 0.000 1.161 20 Y CB -1.273 37.216 38.460 0.047 0.000 0.997 20 Y HN 0.107 nan 8.280 nan 0.000 0.522 21 S N -0.146 115.682 115.700 0.213 0.000 2.399 21 S HA -0.180 4.290 4.470 0.001 0.000 0.231 21 S C 2.142 176.810 174.600 0.112 0.000 1.022 21 S CA 0.964 59.250 58.200 0.144 0.000 0.983 21 S CB -0.175 63.109 63.200 0.140 0.000 0.803 21 S HN 0.257 nan 8.310 nan 0.000 0.480 22 R N 1.476 122.035 120.500 0.098 0.000 2.066 22 R HA 0.095 4.435 4.340 0.001 0.000 0.232 22 R C 2.098 178.437 176.300 0.064 0.000 1.131 22 R CA 1.224 57.365 56.100 0.068 0.000 0.955 22 R CB -1.023 29.300 30.300 0.038 0.000 0.851 22 R HN 0.428 nan 8.270 nan 0.000 0.432 23 L N 0.532 121.799 121.223 0.073 0.000 2.141 23 L HA -0.183 4.157 4.340 0.001 0.000 0.209 23 L C 2.373 179.280 176.870 0.062 0.000 1.094 23 L CA 0.495 55.373 54.840 0.063 0.000 0.763 23 L CB -0.465 41.651 42.059 0.095 0.000 0.908 23 L HN 0.142 nan 8.230 nan 0.000 0.437 24 L N 0.403 121.685 121.223 0.098 0.000 2.131 24 L HA -0.196 4.144 4.340 0.001 0.000 0.210 24 L C 2.619 179.564 176.870 0.125 0.000 1.092 24 L CA 1.617 56.526 54.840 0.116 0.000 0.759 24 L CB -0.665 41.484 42.059 0.150 0.000 0.903 24 L HN 0.122 nan 8.230 nan 0.000 0.435 25 R N -0.403 120.163 120.500 0.110 0.000 2.193 25 R HA -0.118 4.222 4.340 0.001 0.000 0.229 25 R C 1.460 177.795 176.300 0.058 0.000 1.110 25 R CA 1.153 57.311 56.100 0.097 0.000 0.988 25 R CB -0.039 30.305 30.300 0.075 0.000 0.871 25 R HN 0.346 nan 8.270 nan 0.000 0.458 26 E N 0.565 120.791 120.200 0.045 0.000 2.465 26 E HA 0.033 4.383 4.350 0.001 0.000 0.191 26 E C -0.257 176.367 176.600 0.039 0.000 1.053 26 E CA 0.068 56.483 56.400 0.025 0.000 0.869 26 E CB 0.254 29.953 29.700 -0.001 0.000 0.977 26 E HN 0.265 nan 8.360 nan 0.000 0.483 27 R N 0.094 120.621 120.500 0.045 0.000 3.532 27 R HA -0.149 4.191 4.340 0.001 0.000 0.284 27 R C -0.360 175.967 176.300 0.046 0.000 1.140 27 R CA 0.381 56.509 56.100 0.047 0.000 0.768 27 R CB -2.310 28.025 30.300 0.058 0.000 1.252 27 R HN 0.153 nan 8.270 nan 0.000 0.454 28 I N 0.884 121.448 120.570 -0.011 0.000 2.362 28 I HA 0.326 4.496 4.170 0.001 0.000 0.289 28 I C 0.245 176.305 176.117 -0.097 0.000 0.994 28 I CA -1.028 60.187 61.300 -0.143 0.000 1.158 28 I CB 2.062 39.903 38.000 -0.265 0.000 1.315 28 I HN -0.198 nan 8.210 nan 0.000 0.451 29 V N 5.652 125.498 119.914 -0.114 0.000 2.384 29 V HA 0.294 4.414 4.120 0.001 0.000 0.287 29 V C -0.298 175.773 176.094 -0.038 0.000 1.020 29 V CA -0.580 61.697 62.300 -0.038 0.000 0.850 29 V CB 1.565 33.388 31.823 0.001 0.000 0.987 29 V HN 0.783 nan 8.190 nan 0.000 0.436 30 C N 5.136 124.430 119.300 -0.010 0.000 2.285 30 C HA 0.536 4.996 4.460 0.001 0.000 0.335 30 C C 0.464 175.454 174.990 -0.000 0.000 1.267 30 C CA -0.787 58.247 59.018 0.027 0.000 1.762 30 C CB 0.498 28.242 27.740 0.007 0.000 2.365 30 C HN 0.635 nan 8.230 nan 0.000 0.527 31 V N 6.179 126.124 119.914 0.052 0.000 2.277 31 V HA 0.380 4.500 4.120 0.001 0.000 0.269 31 V C 0.026 176.144 176.094 0.039 0.000 1.036 31 V CA 0.116 62.438 62.300 0.037 0.000 0.821 31 V CB 0.036 31.896 31.823 0.062 0.000 1.052 31 V HN 0.897 nan 8.190 nan 0.000 0.462 32 M N 3.139 122.739 119.600 0.001 0.000 2.465 32 M HA 0.852 5.332 4.480 0.001 0.000 0.316 32 M C 0.648 176.951 176.300 0.004 0.000 1.121 32 M CA -0.315 54.989 55.300 0.007 0.000 0.934 32 M CB 2.054 34.643 32.600 -0.019 0.000 1.692 32 M HN 0.717 nan 8.290 nan 0.000 0.444 33 G N 2.160 110.971 108.800 0.020 0.000 2.796 33 G HA2 -0.125 3.835 3.960 0.001 0.000 0.226 33 G HA3 -0.125 3.835 3.960 0.001 0.000 0.226 33 G C -3.146 171.767 174.900 0.021 0.000 1.381 33 G CA -1.298 43.814 45.100 0.019 0.000 0.867 33 G HN 0.486 nan 8.290 nan 0.000 0.552 34 P HA 0.275 nan 4.420 nan 0.000 0.264 34 P C 0.222 177.535 177.300 0.021 0.000 1.183 34 P CA 0.147 63.261 63.100 0.024 0.000 0.763 34 P CB 0.318 32.032 31.700 0.023 0.000 0.807 35 I N 4.132 124.718 120.570 0.026 0.000 2.312 35 I HA 0.207 4.377 4.170 0.001 0.000 0.291 35 I C 0.556 176.686 176.117 0.022 0.000 1.031 35 I CA 0.040 61.355 61.300 0.024 0.000 1.293 35 I CB 0.559 38.578 38.000 0.031 0.000 1.403 35 I HN 0.448 nan 8.210 nan 0.000 0.484 36 D N 3.356 123.766 120.400 0.016 0.000 2.636 36 D HA 0.209 4.849 4.640 0.001 0.000 0.275 36 D C 0.254 176.560 176.300 0.010 0.000 1.130 36 D CA -0.616 53.392 54.000 0.013 0.000 1.031 36 D CB 0.622 41.429 40.800 0.011 0.000 1.451 36 D HN 0.169 nan 8.370 nan 0.000 0.505 37 D N -0.397 120.008 120.400 0.008 0.000 2.158 37 D HA -0.180 4.460 4.640 0.001 0.000 0.197 37 D C 1.677 177.979 176.300 0.003 0.000 0.995 37 D CA 1.685 55.688 54.000 0.006 0.000 0.846 37 D CB -0.243 40.559 40.800 0.004 0.000 0.941 37 D HN 0.320 nan 8.370 nan 0.000 0.456 38 S N -0.419 115.282 115.700 0.002 0.000 2.355 38 S HA -0.114 4.356 4.470 0.001 0.000 0.222 38 S C 2.153 176.751 174.600 -0.003 0.000 1.031 38 S CA 0.961 59.160 58.200 -0.001 0.000 0.993 38 S CB -0.276 62.923 63.200 -0.001 0.000 0.859 38 S HN 0.051 nan 8.310 nan 0.000 0.453 39 V N 2.286 122.198 119.914 -0.002 0.000 2.287 39 V HA -0.165 3.956 4.120 0.001 0.000 0.248 39 V C 2.868 178.962 176.094 -0.001 0.000 1.053 39 V CA 1.867 64.164 62.300 -0.006 0.000 1.027 39 V CB -1.383 30.439 31.823 -0.002 0.000 0.646 39 V HN 0.616 nan 8.190 nan 0.000 0.447 40 A N -0.307 122.517 122.820 0.006 0.000 1.933 40 A HA -0.204 4.116 4.320 0.001 0.000 0.218 40 A C 2.473 180.060 177.584 0.006 0.000 1.175 40 A CA 2.213 54.256 52.037 0.010 0.000 0.628 40 A CB -0.670 18.338 19.000 0.013 0.000 0.814 40 A HN 0.532 nan 8.150 nan 0.000 0.444 41 S N 0.066 115.767 115.700 0.002 0.000 2.356 41 S HA -0.122 4.348 4.470 0.001 0.000 0.223 41 S C 1.842 176.442 174.600 0.000 0.000 1.032 41 S CA 1.538 59.738 58.200 -0.001 0.000 1.005 41 S CB -0.503 62.695 63.200 -0.003 0.000 0.867 41 S HN 0.514 nan 8.310 nan 0.000 0.449 42 L N 1.038 122.259 121.223 -0.004 0.000 1.994 42 L HA -0.099 4.241 4.340 0.001 0.000 0.208 42 L C 2.445 179.317 176.870 0.004 0.000 1.071 42 L CA 0.963 55.799 54.840 -0.006 0.000 0.745 42 L CB -0.887 41.161 42.059 -0.018 0.000 0.892 42 L HN 0.181 nan 8.230 nan 0.000 0.431 43 V N 0.407 120.324 119.914 0.004 0.000 2.252 43 V HA -0.341 3.779 4.120 0.001 0.000 0.249 43 V C 2.351 178.461 176.094 0.026 0.000 1.056 43 V CA 2.202 64.511 62.300 0.014 0.000 1.022 43 V CB -0.428 31.404 31.823 0.015 0.000 0.641 43 V HN 0.320 nan 8.190 nan 0.000 0.445 44 I N 0.280 120.863 120.570 0.021 0.000 2.208 44 I HA -0.280 3.891 4.170 0.001 0.000 0.245 44 I C 2.640 178.780 176.117 0.038 0.000 1.097 44 I CA 1.549 62.863 61.300 0.024 0.000 1.363 44 I CB -0.602 37.404 38.000 0.010 0.000 1.051 44 I HN 0.314 nan 8.210 nan 0.000 0.413 45 A N 0.170 123.010 122.820 0.033 0.000 1.902 45 A HA -0.259 4.062 4.320 0.001 0.000 0.217 45 A C 2.263 179.901 177.584 0.090 0.000 1.181 45 A CA 1.602 53.666 52.037 0.045 0.000 0.623 45 A CB -0.602 18.407 19.000 0.014 0.000 0.818 45 A HN 0.475 nan 8.150 nan 0.000 0.443 46 Q N -0.459 119.391 119.800 0.083 0.000 2.084 46 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 46 Q C 2.125 178.222 176.000 0.161 0.000 0.978 46 Q CA 1.343 57.232 55.803 0.143 0.000 0.844 46 Q CB -0.329 28.465 28.738 0.094 0.000 0.898 46 Q HN 0.673 nan 8.270 nan 0.000 0.426 47 L N 0.024 121.303 121.223 0.093 0.000 1.989 47 L HA -0.235 4.106 4.340 0.001 0.000 0.211 47 L C 2.186 179.101 176.870 0.074 0.000 1.071 47 L CA 0.774 55.653 54.840 0.065 0.000 0.749 47 L CB -0.439 41.647 42.059 0.045 0.000 0.890 47 L HN 0.245 nan 8.230 nan 0.000 0.431 48 L N -1.019 120.261 121.223 0.095 0.000 2.127 48 L HA -0.245 4.095 4.340 0.001 0.000 0.211 48 L C 2.288 179.236 176.870 0.129 0.000 1.089 48 L CA 1.694 56.595 54.840 0.101 0.000 0.757 48 L CB -0.951 41.166 42.059 0.096 0.000 0.899 48 L HN 0.156 nan 8.230 nan 0.000 0.434 49 F N -0.286 119.671 119.950 0.010 0.000 2.113 49 F HA -0.163 4.365 4.527 0.001 0.000 0.297 49 F C 2.163 177.967 175.800 0.006 0.000 1.103 49 F CA 1.414 59.418 58.000 0.007 0.000 1.248 49 F CB -0.404 38.599 39.000 0.004 0.000 0.999 49 F HN -0.045 nan 8.300 nan 0.000 0.475 50 L N 0.018 121.124 121.223 -0.195 0.000 2.131 50 L HA -0.220 4.121 4.340 0.001 0.000 0.210 50 L C 2.626 179.366 176.870 -0.215 0.000 1.092 50 L CA 1.597 56.257 54.840 -0.301 0.000 0.759 50 L CB -0.805 41.189 42.059 -0.108 0.000 0.903 50 L HN 0.301 nan 8.230 nan 0.000 0.435 51 Q N -0.030 119.703 119.800 -0.112 0.000 2.119 51 Q HA -0.193 4.147 4.340 0.001 0.000 0.201 51 Q C 2.367 178.310 176.000 -0.095 0.000 0.972 51 Q CA 1.908 57.663 55.803 -0.081 0.000 0.847 51 Q CB 0.096 28.817 28.738 -0.029 0.000 0.903 51 Q HN 0.606 nan 8.270 nan 0.000 0.433 52 S N 0.032 115.669 115.700 -0.105 0.000 2.387 52 S HA -0.099 4.371 4.470 0.001 0.000 0.226 52 S C 1.573 176.086 174.600 -0.144 0.000 1.026 52 S CA 0.787 58.936 58.200 -0.086 0.000 0.972 52 S CB -0.171 63.015 63.200 -0.024 0.000 0.814 52 S HN 0.314 nan 8.310 nan 0.000 0.477 53 E N 1.425 121.456 120.200 -0.282 0.000 2.204 53 E HA 0.108 4.458 4.350 0.001 0.000 0.195 53 E C 0.578 177.082 176.600 -0.160 0.000 0.990 53 E CA 0.701 56.935 56.400 -0.277 0.000 0.821 53 E CB -0.083 29.343 29.700 -0.456 0.000 0.750 53 E HN 0.522 nan 8.360 nan 0.000 0.477 54 S N 0.030 115.645 115.700 -0.141 0.000 2.658 54 S HA 0.082 4.553 4.470 0.001 0.000 0.312 54 S C -0.339 174.212 174.600 -0.083 0.000 1.006 54 S CA -0.581 57.564 58.200 -0.092 0.000 0.855 54 S CB 0.155 63.308 63.200 -0.078 0.000 1.053 54 S HN 0.185 nan 8.310 nan 0.000 0.455 55 N N 4.146 122.806 118.700 -0.066 0.000 2.280 55 N HA 0.101 4.842 4.740 0.001 0.000 0.192 55 N C 0.814 176.290 175.510 -0.057 0.000 1.109 55 N CA -0.177 52.835 53.050 -0.063 0.000 0.855 55 N CB 0.252 38.702 38.487 -0.062 0.000 0.974 55 N HN 0.656 nan 8.380 nan 0.000 0.482 56 K N 0.863 121.234 120.400 -0.049 0.000 2.350 56 K HA 0.142 4.463 4.320 0.001 0.000 0.196 56 K C 0.046 176.626 176.600 -0.033 0.000 1.084 56 K CA -0.066 56.198 56.287 -0.039 0.000 0.967 56 K CB 0.485 32.967 32.500 -0.030 0.000 0.950 56 K HN -0.064 nan 8.250 nan 0.000 0.512 57 K N 3.708 124.087 120.400 -0.035 0.000 2.412 57 K HA 0.094 4.415 4.320 0.001 0.000 0.281 57 K C -2.402 174.177 176.600 -0.036 0.000 1.027 57 K CA -1.627 54.646 56.287 -0.023 0.000 0.989 57 K CB 0.777 33.264 32.500 -0.022 0.000 0.935 57 K HN 0.178 nan 8.250 nan 0.000 0.475 58 P HA 0.065 nan 4.420 nan 0.000 0.270 58 P C -0.457 176.756 177.300 -0.145 0.000 1.223 58 P CA 0.239 63.283 63.100 -0.093 0.000 0.785 58 P CB 0.718 32.364 31.700 -0.091 0.000 0.923 59 I N 1.578 122.021 120.570 -0.212 0.000 2.569 59 I HA 0.316 4.487 4.170 0.001 0.000 0.296 59 I C 0.472 176.403 176.117 -0.309 0.000 1.028 59 I CA -0.855 60.341 61.300 -0.173 0.000 1.082 59 I CB 1.641 39.595 38.000 -0.076 0.000 1.264 59 I HN 0.303 nan 8.210 nan 0.000 0.429 60 H N 6.722 125.797 119.070 0.009 0.000 2.551 60 H HA 0.381 4.937 4.556 0.000 0.000 0.321 60 H C -0.925 174.340 175.328 -0.106 0.000 1.028 60 H CA -0.480 55.581 56.048 0.022 0.000 1.215 60 H CB 2.173 31.879 29.762 -0.093 0.000 1.414 60 H HN 0.436 nan 8.280 nan 0.000 0.480 61 M N 4.596 124.301 119.600 0.174 0.000 2.047 61 M HA 0.216 4.696 4.480 0.001 0.000 0.342 61 M C -1.507 175.016 176.300 0.371 0.000 1.058 61 M CA -0.832 54.557 55.300 0.148 0.000 0.991 61 M CB 0.425 33.107 32.600 0.137 0.000 1.474 61 M HN 0.370 nan 8.290 nan 0.000 0.419 62 Y N 5.758 126.175 120.300 0.195 0.000 2.383 62 Y HA 0.416 4.967 4.550 0.000 0.000 0.344 62 Y C -0.113 175.873 175.900 0.142 0.000 0.986 62 Y CA -1.014 57.195 58.100 0.183 0.000 1.175 62 Y CB 0.241 38.752 38.460 0.085 0.000 1.152 62 Y HN 0.525 nan 8.280 nan 0.000 0.511 63 I N 4.228 124.989 120.570 0.319 0.000 2.362 63 I HA 0.272 4.442 4.170 0.001 0.000 0.289 63 I C -0.159 176.045 176.117 0.145 0.000 0.994 63 I CA -0.566 60.850 61.300 0.193 0.000 1.158 63 I CB 1.265 39.362 38.000 0.162 0.000 1.315 63 I HN 0.456 nan 8.210 nan 0.000 0.451 64 N N 4.731 123.497 118.700 0.109 0.000 2.648 64 N HA 0.350 5.090 4.740 0.001 0.000 0.261 64 N C -1.612 173.936 175.510 0.063 0.000 1.138 64 N CA -0.117 52.982 53.050 0.081 0.000 0.804 64 N CB 1.502 40.034 38.487 0.075 0.000 1.237 64 N HN 0.584 nan 8.380 nan 0.000 0.532 65 S N 3.021 118.755 115.700 0.056 0.000 2.533 65 S HA 0.555 5.025 4.470 0.001 0.000 0.271 65 S C -2.481 172.141 174.600 0.037 0.000 1.143 65 S CA -1.017 57.210 58.200 0.045 0.000 0.891 65 S CB 1.702 64.929 63.200 0.045 0.000 1.105 65 S HN 0.329 nan 8.310 nan 0.000 0.468 66 P HA 0.297 nan 4.420 nan 0.000 0.249 66 P C 0.881 178.194 177.300 0.022 0.000 1.229 66 P CA 0.998 64.115 63.100 0.027 0.000 0.788 66 P CB -0.197 31.524 31.700 0.036 0.000 1.072 67 G N -1.211 107.608 108.800 0.031 0.000 2.428 67 G HA2 0.288 4.248 3.960 0.001 0.000 0.202 67 G HA3 0.288 4.248 3.960 0.001 0.000 0.202 67 G C -0.268 174.660 174.900 0.047 0.000 1.247 67 G CA -0.337 44.788 45.100 0.042 0.000 1.020 67 G HN 0.591 nan 8.290 nan 0.000 0.529 68 G N -2.668 106.166 108.800 0.056 0.000 2.455 68 G HA2 0.546 4.506 3.960 0.001 0.000 0.223 68 G HA3 0.546 4.506 3.960 0.001 0.000 0.223 68 G C -0.652 174.274 174.900 0.043 0.000 1.226 68 G CA 0.613 45.740 45.100 0.045 0.000 0.948 68 G HN 1.812 nan 8.290 nan 0.000 0.478 69 V N 1.689 121.622 119.914 0.031 0.000 2.529 69 V HA 0.191 4.311 4.120 0.001 0.000 0.292 69 V C 1.945 178.056 176.094 0.028 0.000 1.028 69 V CA 0.180 62.495 62.300 0.025 0.000 1.074 69 V CB 1.015 32.848 31.823 0.018 0.000 0.958 69 V HN 0.648 nan 8.190 nan 0.000 0.481 70 V N 4.473 124.401 119.914 0.024 0.000 2.255 70 V HA -0.254 3.866 4.120 0.001 0.000 0.247 70 V C 2.611 178.718 176.094 0.021 0.000 1.051 70 V CA 2.725 65.040 62.300 0.024 0.000 1.018 70 V CB -1.087 30.744 31.823 0.014 0.000 0.641 70 V HN 1.156 nan 8.190 nan 0.000 0.445 71 T N -0.868 113.696 114.554 0.016 0.000 2.803 71 T HA -0.170 4.180 4.350 0.001 0.000 0.269 71 T C 1.860 176.574 174.700 0.023 0.000 1.052 71 T CA 1.642 63.752 62.100 0.017 0.000 1.136 71 T CB -0.488 68.386 68.868 0.010 0.000 0.864 71 T HN 0.495 nan 8.240 nan 0.000 0.467 72 A N 1.746 124.580 122.820 0.022 0.000 1.898 72 A HA 0.313 4.634 4.320 0.001 0.000 0.216 72 A C 2.757 180.361 177.584 0.034 0.000 1.181 72 A CA 1.492 53.543 52.037 0.024 0.000 0.620 72 A CB -1.539 17.473 19.000 0.020 0.000 0.819 72 A HN 0.613 nan 8.150 nan 0.000 0.442 73 G N -0.245 108.577 108.800 0.038 0.000 2.408 73 G HA2 -0.126 3.835 3.960 0.001 0.000 0.217 73 G HA3 -0.126 3.835 3.960 0.001 0.000 0.217 73 G C 1.501 176.445 174.900 0.073 0.000 1.150 73 G CA 0.950 46.079 45.100 0.048 0.000 0.776 73 G HN 0.423 nan 8.290 nan 0.000 0.542 74 L N 0.529 121.792 121.223 0.067 0.000 2.201 74 L HA 0.012 4.352 4.340 0.001 0.000 0.212 74 L C 3.318 180.268 176.870 0.133 0.000 1.105 74 L CA 0.691 55.599 54.840 0.113 0.000 0.775 74 L CB -0.298 41.802 42.059 0.069 0.000 0.913 74 L HN 0.316 nan 8.230 nan 0.000 0.440 75 A N 0.640 123.504 122.820 0.073 0.000 1.873 75 A HA -0.150 4.171 4.320 0.001 0.000 0.215 75 A C 2.182 179.790 177.584 0.040 0.000 1.186 75 A CA 1.326 53.388 52.037 0.042 0.000 0.616 75 A CB -0.520 18.492 19.000 0.020 0.000 0.823 75 A HN 0.321 nan 8.150 nan 0.000 0.442 76 I N -1.845 118.758 120.570 0.054 0.000 2.226 76 I HA -0.251 3.919 4.170 0.001 0.000 0.245 76 I C 2.492 178.639 176.117 0.050 0.000 1.100 76 I CA 1.739 63.066 61.300 0.045 0.000 1.374 76 I CB -0.490 37.540 38.000 0.050 0.000 1.057 76 I HN 0.543 nan 8.210 nan 0.000 0.413 77 Y N 2.170 122.456 120.300 -0.022 0.000 2.097 77 Y HA -0.322 4.228 4.550 0.000 0.000 0.282 77 Y C 2.210 178.106 175.900 -0.007 0.000 1.152 77 Y CA 1.849 59.925 58.100 -0.039 0.000 1.136 77 Y CB -0.420 38.000 38.460 -0.065 0.000 0.975 77 Y HN 0.168 nan 8.280 nan 0.000 0.498 78 D N -0.765 119.567 120.400 -0.112 0.000 2.178 78 D HA -0.145 4.495 4.640 0.001 0.000 0.201 78 D C 2.088 178.319 176.300 -0.114 0.000 0.980 78 D CA 1.862 55.766 54.000 -0.161 0.000 0.842 78 D CB -0.306 40.488 40.800 -0.010 0.000 0.948 78 D HN 0.425 nan 8.370 nan 0.000 0.472 79 T N 0.748 115.263 114.554 -0.066 0.000 2.737 79 T HA -0.100 4.250 4.350 0.001 0.000 0.265 79 T C 2.176 176.879 174.700 0.005 0.000 1.038 79 T CA 0.843 62.943 62.100 -0.000 0.000 1.144 79 T CB -0.120 68.748 68.868 0.001 0.000 0.866 79 T HN 0.136 nan 8.240 nan 0.000 0.434 80 M N 0.965 120.520 119.600 -0.075 0.000 2.082 80 M HA -0.155 4.325 4.480 0.001 0.000 0.258 80 M C 2.502 178.737 176.300 -0.108 0.000 1.069 80 M CA 1.450 56.697 55.300 -0.087 0.000 1.102 80 M CB -0.357 32.174 32.600 -0.116 0.000 1.336 80 M HN 0.105 nan 8.290 nan 0.000 0.404 81 Q N -1.153 118.526 119.800 -0.202 0.000 2.297 81 Q HA -0.106 4.235 4.340 0.001 0.000 0.204 81 Q C 1.706 177.682 176.000 -0.041 0.000 0.962 81 Q CA 1.313 57.025 55.803 -0.153 0.000 0.879 81 Q CB -0.607 27.974 28.738 -0.262 0.000 0.947 81 Q HN 0.600 nan 8.270 nan 0.000 0.462 82 Y N 2.046 122.272 120.300 -0.123 0.000 2.130 82 Y HA -0.042 4.509 4.550 0.001 0.000 0.287 82 Y C 1.329 177.194 175.900 -0.058 0.000 1.124 82 Y CA 0.195 58.250 58.100 -0.076 0.000 1.118 82 Y CB -0.083 38.339 38.460 -0.063 0.000 0.994 82 Y HN 0.083 nan 8.280 nan 0.000 0.497 83 I N -0.340 120.225 120.570 -0.007 0.000 2.948 83 I HA -0.071 4.099 4.170 0.001 0.000 0.290 83 I C 0.740 176.776 176.117 -0.134 0.000 1.226 83 I CA 0.149 61.395 61.300 -0.090 0.000 1.413 83 I CB 0.624 38.620 38.000 -0.006 0.000 1.352 83 I HN 0.205 nan 8.210 nan 0.000 0.597 84 L N 2.113 123.253 121.223 -0.137 0.000 2.341 84 L HA 0.090 4.430 4.340 0.001 0.000 0.214 84 L C 0.638 177.460 176.870 -0.080 0.000 1.115 84 L CA 0.249 55.020 54.840 -0.116 0.000 0.820 84 L CB -0.975 41.015 42.059 -0.115 0.000 0.944 84 L HN 0.694 nan 8.230 nan 0.000 0.452 85 N N 1.047 119.705 118.700 -0.071 0.000 2.407 85 N HA 0.083 4.823 4.740 0.001 0.000 0.250 85 N C -2.438 173.037 175.510 -0.058 0.000 1.236 85 N CA -0.679 52.334 53.050 -0.061 0.000 0.879 85 N CB -0.074 38.376 38.487 -0.061 0.000 1.088 85 N HN -0.087 nan 8.380 nan 0.000 0.450 86 P HA 0.228 nan 4.420 nan 0.000 0.276 86 P C -0.571 176.688 177.300 -0.068 0.000 1.230 86 P CA 0.094 63.163 63.100 -0.050 0.000 0.776 86 P CB 0.686 32.362 31.700 -0.039 0.000 0.888 87 I N 2.909 123.446 120.570 -0.055 0.000 2.418 87 I HA 0.286 4.456 4.170 0.001 0.000 0.287 87 I C -0.454 175.646 176.117 -0.028 0.000 1.008 87 I CA -0.684 60.583 61.300 -0.056 0.000 1.104 87 I CB 1.375 39.358 38.000 -0.029 0.000 1.264 87 I HN 0.207 nan 8.210 nan 0.000 0.438 88 C N 4.178 123.469 119.300 -0.014 0.000 2.285 88 C HA 0.520 4.980 4.460 0.001 0.000 0.335 88 C C 0.874 176.017 174.990 0.255 0.000 1.267 88 C CA -0.532 58.563 59.018 0.128 0.000 1.762 88 C CB 0.230 28.186 27.740 0.360 0.000 2.365 88 C HN 0.772 nan 8.230 nan 0.000 0.527 89 T N -0.002 114.620 114.554 0.113 0.000 2.867 89 T HA 0.650 5.001 4.350 0.001 0.000 0.282 89 T C -1.201 173.598 174.700 0.166 0.000 1.000 89 T CA -0.427 61.791 62.100 0.198 0.000 1.042 89 T CB 0.898 69.811 68.868 0.075 0.000 0.973 89 T HN 0.704 nan 8.240 nan 0.000 0.465 90 W N 1.339 122.812 121.300 0.288 0.000 2.715 90 W HA 0.520 5.180 4.660 0.000 0.000 0.331 90 W C -0.347 176.262 176.519 0.151 0.000 1.031 90 W CA -1.177 56.318 57.345 0.249 0.000 1.237 90 W CB 1.419 31.026 29.460 0.246 0.000 1.378 90 W HN 0.943 nan 8.180 nan 0.000 0.454 91 C N 5.237 124.704 119.300 0.279 0.000 2.373 91 C HA 0.752 5.212 4.460 0.001 0.000 0.354 91 C C -0.168 174.920 174.990 0.164 0.000 1.249 91 C CA -0.188 58.939 59.018 0.182 0.000 1.784 91 C CB -1.293 26.515 27.740 0.113 0.000 2.408 91 C HN 0.423 nan 8.230 nan 0.000 0.542 92 V N 8.168 128.160 119.914 0.130 0.000 2.444 92 V HA 0.739 4.859 4.120 0.001 0.000 0.294 92 V C 1.053 177.184 176.094 0.061 0.000 1.022 92 V CA 0.788 63.132 62.300 0.074 0.000 0.850 92 V CB 0.841 32.681 31.823 0.028 0.000 0.992 92 V HN 1.339 nan 8.190 nan 0.000 0.426 93 G N 4.546 113.373 108.800 0.046 0.000 5.426 93 G HA2 -0.254 3.706 3.960 0.001 0.000 0.297 93 G HA3 -0.254 3.706 3.960 0.001 0.000 0.297 93 G C 0.106 175.035 174.900 0.048 0.000 1.422 93 G CA 0.861 45.986 45.100 0.041 0.000 0.938 93 G HN 1.275 nan 8.290 nan 0.000 0.754 94 Q N -0.915 118.918 119.800 0.056 0.000 2.527 94 Q HA 0.685 5.025 4.340 0.001 0.000 0.280 94 Q C -1.205 174.829 176.000 0.057 0.000 0.977 94 Q CA -0.288 55.548 55.803 0.056 0.000 0.837 94 Q CB 1.611 30.382 28.738 0.056 0.000 1.454 94 Q HN 1.943 nan 8.270 nan 0.000 0.387 95 A N 1.176 124.024 122.820 0.047 0.000 2.702 95 A HA 0.803 5.123 4.320 0.001 0.000 0.305 95 A C -0.937 176.652 177.584 0.008 0.000 1.213 95 A CA 0.036 52.098 52.037 0.042 0.000 0.745 95 A CB 0.760 19.793 19.000 0.055 0.000 1.161 95 A HN 0.877 nan 8.150 nan 0.000 0.445 96 A N 1.427 124.241 122.820 -0.010 0.000 2.325 96 A HA 0.878 5.199 4.320 0.001 0.000 0.333 96 A C 0.928 178.465 177.584 -0.078 0.000 1.155 96 A CA 0.422 52.410 52.037 -0.081 0.000 0.814 96 A CB 0.828 19.776 19.000 -0.086 0.000 1.206 96 A HN 2.280 nan 8.150 nan 0.000 0.482 97 S N 0.336 115.931 115.700 -0.176 0.000 4.110 97 S HA -0.280 4.191 4.470 0.001 0.000 0.573 97 S C 1.641 176.290 174.600 0.083 0.000 1.936 97 S CA 1.862 60.016 58.200 -0.077 0.000 4.227 97 S CB -1.087 62.112 63.200 -0.002 0.000 0.327 97 S HN 0.898 nan 8.310 nan 0.000 0.532 98 M N 1.718 121.376 119.600 0.097 0.000 2.267 98 M HA -0.036 4.444 4.480 0.001 0.000 0.263 98 M C 2.288 178.620 176.300 0.053 0.000 1.063 98 M CA 2.073 57.423 55.300 0.084 0.000 1.090 98 M CB -2.294 30.345 32.600 0.065 0.000 1.392 98 M HN 0.718 nan 8.290 nan 0.000 0.422 99 G N 0.013 108.841 108.800 0.047 0.000 2.418 99 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 99 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 99 G C 1.655 176.581 174.900 0.043 0.000 1.158 99 G CA 1.318 46.444 45.100 0.043 0.000 0.771 99 G HN 0.598 nan 8.290 nan 0.000 0.545 100 S N 0.310 116.043 115.700 0.056 0.000 2.423 100 S HA 0.016 4.486 4.470 0.001 0.000 0.231 100 S C 2.289 176.913 174.600 0.041 0.000 1.014 100 S CA 1.066 59.313 58.200 0.078 0.000 0.965 100 S CB -0.267 62.999 63.200 0.110 0.000 0.785 100 S HN 0.305 nan 8.310 nan 0.000 0.495 101 L N 0.771 121.982 121.223 -0.020 0.000 2.056 101 L HA 0.063 4.403 4.340 0.001 0.000 0.207 101 L C 2.383 179.116 176.870 -0.228 0.000 1.078 101 L CA 1.281 55.909 54.840 -0.353 0.000 0.749 101 L CB -0.299 41.545 42.059 -0.358 0.000 0.901 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 L N -0.831 120.348 121.223 -0.073 0.000 2.093 102 L HA -0.225 4.116 4.340 0.001 0.000 0.208 102 L C 2.533 179.397 176.870 -0.010 0.000 1.085 102 L CA 0.823 55.659 54.840 -0.007 0.000 0.755 102 L CB -0.633 41.448 42.059 0.037 0.000 0.904 102 L HN 0.350 nan 8.230 nan 0.000 0.435 103 L N 0.611 121.835 121.223 0.002 0.000 2.012 103 L HA -0.164 4.176 4.340 0.001 0.000 0.210 103 L C 2.526 179.384 176.870 -0.020 0.000 1.073 103 L CA 2.126 56.976 54.840 0.017 0.000 0.748 103 L CB -0.686 41.396 42.059 0.038 0.000 0.891 103 L HN 0.137 nan 8.230 nan 0.000 0.431 104 A N -0.959 121.830 122.820 -0.051 0.000 2.168 104 A HA 0.194 4.514 4.320 0.001 0.000 0.215 104 A C 2.171 179.696 177.584 -0.099 0.000 1.152 104 A CA 1.050 53.056 52.037 -0.051 0.000 0.716 104 A CB -0.871 18.099 19.000 -0.051 0.000 0.794 104 A HN 0.550 nan 8.150 nan 0.000 0.465 105 A N -0.316 122.396 122.820 -0.179 0.000 2.251 105 A HA 0.478 4.799 4.320 0.001 0.000 0.209 105 A C 1.356 178.932 177.584 -0.014 0.000 1.187 105 A CA 0.523 52.414 52.037 -0.243 0.000 0.823 105 A CB -0.750 18.192 19.000 -0.097 0.000 0.846 105 A HN 0.617 nan 8.150 nan 0.000 0.486 106 G N -0.555 108.243 108.800 -0.003 0.000 2.667 106 G HA2 0.369 4.329 3.960 0.001 0.000 0.250 106 G HA3 0.369 4.329 3.960 0.001 0.000 0.250 106 G C 0.095 175.004 174.900 0.016 0.000 1.212 106 G CA 0.004 45.102 45.100 -0.003 0.000 0.874 106 G HN 0.171 nan 8.290 nan 0.000 0.561 107 T N 2.805 117.353 114.554 -0.010 0.000 2.908 107 T HA 0.199 4.549 4.350 0.001 0.000 0.301 107 T C -2.026 172.656 174.700 -0.029 0.000 1.019 107 T CA -0.085 62.008 62.100 -0.012 0.000 1.152 107 T CB 0.706 69.558 68.868 -0.026 0.000 0.966 107 T HN 0.231 nan 8.240 nan 0.000 0.540 108 P HA 0.119 nan 4.420 nan 0.000 0.261 108 P C 1.038 178.306 177.300 -0.054 0.000 1.173 108 P CA 1.041 64.122 63.100 -0.031 0.000 0.760 108 P CB 0.130 31.813 31.700 -0.029 0.000 0.783 109 G N 2.818 111.569 108.800 -0.080 0.000 2.176 109 G HA2 -0.303 3.657 3.960 0.001 0.000 0.253 109 G HA3 -0.303 3.657 3.960 0.001 0.000 0.253 109 G C 0.501 175.312 174.900 -0.149 0.000 0.979 109 G CA 0.224 45.271 45.100 -0.089 0.000 0.641 109 G HN 0.520 nan 8.290 nan 0.000 0.530 110 M N 0.055 119.524 119.600 -0.218 0.000 2.502 110 M HA 0.301 4.782 4.480 0.001 0.000 0.351 110 M C 0.575 176.442 176.300 -0.721 0.000 1.118 110 M CA -0.195 54.896 55.300 -0.348 0.000 0.952 110 M CB 0.812 33.359 32.600 -0.088 0.000 1.424 110 M HN 0.069 nan 8.290 nan 0.000 0.529 111 R N 1.168 121.284 120.500 -0.640 0.000 2.198 111 R HA 0.387 4.727 4.340 0.001 0.000 0.339 111 R C -0.537 175.346 176.300 -0.695 0.000 1.020 111 R CA -0.136 55.649 56.100 -0.525 0.000 0.864 111 R CB 0.729 30.895 30.300 -0.225 0.000 1.105 111 R HN 0.218 nan 8.270 nan 0.000 0.463 112 H N -0.025 118.791 119.070 -0.424 0.000 2.754 112 H HA 0.563 5.119 4.556 0.000 0.000 0.352 112 H C -0.458 174.727 175.328 -0.238 0.000 1.213 112 H CA -0.965 54.776 56.048 -0.511 0.000 1.244 112 H CB 2.367 31.347 29.762 -1.304 0.000 1.843 112 H HN 0.439 nan 8.280 nan 0.000 0.587 113 S N 0.444 116.157 115.700 0.021 0.000 2.542 113 S HA 0.346 4.816 4.470 0.001 0.000 0.276 113 S C -1.049 173.626 174.600 0.125 0.000 1.148 113 S CA -0.749 57.511 58.200 0.101 0.000 0.886 113 S CB 0.907 64.141 63.200 0.057 0.000 1.109 113 S HN 0.443 nan 8.310 nan 0.000 0.458 114 L N 4.204 125.511 121.223 0.141 0.000 2.453 114 L HA 0.332 4.672 4.340 0.001 0.000 0.261 114 L C -1.373 175.526 176.870 0.048 0.000 1.179 114 L CA -1.960 52.937 54.840 0.094 0.000 0.813 114 L CB 0.510 42.607 42.059 0.065 0.000 1.110 114 L HN 0.541 nan 8.230 nan 0.000 0.466 115 P HA -0.152 nan 4.420 nan 0.000 0.216 115 P C 0.501 177.807 177.300 0.011 0.000 1.153 115 P CA 1.439 64.543 63.100 0.006 0.000 0.858 115 P CB 0.157 31.845 31.700 -0.020 0.000 0.789 116 N N -1.570 117.135 118.700 0.009 0.000 2.235 116 N HA 0.112 4.852 4.740 0.001 0.000 0.209 116 N C 0.026 175.547 175.510 0.019 0.000 1.122 116 N CA 0.165 53.221 53.050 0.010 0.000 0.845 116 N CB 0.205 38.693 38.487 0.002 0.000 1.004 116 N HN 0.116 nan 8.380 nan 0.000 0.499 117 S N 1.218 116.936 115.700 0.031 0.000 2.608 117 S HA 0.255 4.725 4.470 0.001 0.000 0.261 117 S C 0.670 175.296 174.600 0.042 0.000 1.314 117 S CA -0.304 57.920 58.200 0.041 0.000 0.992 117 S CB 0.911 64.144 63.200 0.057 0.000 0.935 117 S HN 0.427 nan 8.310 nan 0.000 0.564 118 R N -0.225 120.306 120.500 0.052 0.000 2.628 118 R HA 0.711 5.051 4.340 0.001 0.000 0.288 118 R C -1.848 174.490 176.300 0.063 0.000 0.980 118 R CA -0.715 55.424 56.100 0.065 0.000 0.891 118 R CB 0.573 30.924 30.300 0.086 0.000 1.188 118 R HN 0.373 nan 8.270 nan 0.000 0.450 119 I N 3.031 123.628 120.570 0.044 0.000 2.525 119 I HA 0.522 4.692 4.170 0.001 0.000 0.301 119 I C -0.141 175.932 176.117 -0.073 0.000 0.992 119 I CA -0.853 60.446 61.300 -0.003 0.000 1.162 119 I CB 1.969 39.964 38.000 -0.007 0.000 1.332 119 I HN 0.637 nan 8.210 nan 0.000 0.458 120 M N 6.971 126.470 119.600 -0.168 0.000 2.371 120 M HA 0.581 5.061 4.480 0.001 0.000 0.287 120 M C -1.878 174.203 176.300 -0.365 0.000 1.149 120 M CA -0.504 54.566 55.300 -0.383 0.000 0.929 120 M CB 2.162 34.397 32.600 -0.609 0.000 1.683 120 M HN 0.604 nan 8.290 nan 0.000 0.470 121 I N 1.732 122.053 120.570 -0.416 0.000 2.828 121 I HA 0.826 4.996 4.170 0.001 0.000 0.302 121 I C -1.249 174.695 176.117 -0.288 0.000 1.101 121 I CA -0.563 60.520 61.300 -0.362 0.000 1.031 121 I CB 2.664 40.397 38.000 -0.444 0.000 1.231 121 I HN 0.933 nan 8.210 nan 0.000 0.427 122 H N 1.731 120.675 119.070 -0.210 0.000 2.969 122 H HA 0.289 4.845 4.556 0.000 0.000 0.304 122 H C -1.865 173.444 175.328 -0.031 0.000 1.400 122 H CA -1.261 54.711 56.048 -0.127 0.000 1.182 122 H CB 1.119 30.808 29.762 -0.121 0.000 1.865 122 H HN 0.828 nan 8.280 nan 0.000 0.512 123 Q N 1.457 121.308 119.800 0.085 0.000 2.417 123 Q HA 0.400 4.740 4.340 0.001 0.000 0.241 123 Q C -2.343 173.548 176.000 -0.182 0.000 1.008 123 Q CA -1.772 54.040 55.803 0.015 0.000 0.901 123 Q CB 0.643 29.388 28.738 0.012 0.000 1.259 123 Q HN 0.401 nan 8.270 nan 0.000 0.489 124 P HA 0.046 nan 4.420 nan 0.000 0.272 124 P C -0.849 176.348 177.300 -0.172 0.000 1.230 124 P CA -0.206 62.808 63.100 -0.143 0.000 0.788 124 P CB 1.200 32.850 31.700 -0.084 0.000 0.949 125 S N -0.742 114.866 115.700 -0.152 0.000 2.671 125 S HA 0.884 5.354 4.470 0.001 0.000 0.299 125 S C 0.025 174.583 174.600 -0.071 0.000 1.116 125 S CA -0.237 57.892 58.200 -0.120 0.000 0.912 125 S CB 1.969 65.088 63.200 -0.134 0.000 1.130 125 S HN 0.884 nan 8.310 nan 0.000 0.501 126 G N -0.608 108.160 108.800 -0.054 0.000 2.428 126 G HA2 0.634 4.594 3.960 0.001 0.000 0.305 126 G HA3 0.634 4.594 3.960 0.001 0.000 0.305 126 G C -0.877 174.006 174.900 -0.028 0.000 1.260 126 G CA 0.020 45.098 45.100 -0.036 0.000 0.853 126 G HN 1.018 nan 8.290 nan 0.000 0.480 127 G N -1.819 106.968 108.800 -0.022 0.000 2.766 127 G HA2 1.009 4.969 3.960 0.001 0.000 0.288 127 G HA3 1.009 4.969 3.960 0.001 0.000 0.288 127 G C -1.014 173.876 174.900 -0.016 0.000 1.408 127 G CA 0.097 45.187 45.100 -0.018 0.000 0.852 127 G HN 2.097 nan 8.290 nan 0.000 0.487 128 A N -0.330 122.482 122.820 -0.014 0.000 2.580 128 A HA 0.804 5.124 4.320 0.001 0.000 0.301 128 A C -0.906 176.672 177.584 -0.010 0.000 1.054 128 A CA -0.499 51.530 52.037 -0.013 0.000 0.751 128 A CB 1.501 20.492 19.000 -0.015 0.000 1.275 128 A HN 1.063 nan 8.150 nan 0.000 0.403 129 R N 1.056 121.550 120.500 -0.009 0.000 2.668 129 R HA 0.740 5.081 4.340 0.001 0.000 0.272 129 R C 0.119 176.415 176.300 -0.006 0.000 1.019 129 R CA 0.436 56.532 56.100 -0.007 0.000 0.894 129 R CB 2.037 32.334 30.300 -0.006 0.000 1.228 129 R HN 2.593 nan 8.270 nan 0.000 0.460 130 G N 1.484 110.281 108.800 -0.006 0.000 2.302 130 G HA2 -0.046 3.914 3.960 0.001 0.000 0.264 130 G HA3 -0.046 3.914 3.960 0.001 0.000 0.264 130 G C -1.527 173.370 174.900 -0.005 0.000 1.335 130 G CA -0.924 44.173 45.100 -0.005 0.000 0.982 130 G HN 0.534 nan 8.290 nan 0.000 0.473 131 Q N -0.110 119.687 119.800 -0.005 0.000 2.417 131 Q HA 0.498 4.838 4.340 0.001 0.000 0.241 131 Q C 1.785 177.782 176.000 -0.005 0.000 1.008 131 Q CA 0.091 55.891 55.803 -0.005 0.000 0.901 131 Q CB 1.292 30.027 28.738 -0.004 0.000 1.259 131 Q HN 1.088 nan 8.270 nan 0.000 0.489 132 A N 1.594 124.411 122.820 -0.005 0.000 1.927 132 A HA -0.238 4.082 4.320 0.001 0.000 0.220 132 A C 2.041 179.622 177.584 -0.006 0.000 1.185 132 A CA 2.462 54.496 52.037 -0.006 0.000 0.639 132 A CB -0.955 18.042 19.000 -0.005 0.000 0.820 132 A HN 0.851 nan 8.150 nan 0.000 0.451 133 T N 0.153 114.703 114.554 -0.006 0.000 2.720 133 T HA -0.137 4.214 4.350 0.001 0.000 0.268 133 T C 1.490 176.186 174.700 -0.007 0.000 1.037 133 T CA 1.499 63.595 62.100 -0.006 0.000 1.144 133 T CB -0.411 68.454 68.868 -0.005 0.000 0.864 133 T HN 0.523 nan 8.240 nan 0.000 0.444 134 D N 0.994 121.390 120.400 -0.007 0.000 2.144 134 D HA -0.031 4.609 4.640 0.001 0.000 0.200 134 D C 2.135 178.429 176.300 -0.009 0.000 0.978 134 D CA 0.691 54.687 54.000 -0.007 0.000 0.833 134 D CB -0.146 40.650 40.800 -0.007 0.000 0.961 134 D HN 0.270 nan 8.370 nan 0.000 0.470 135 I N 1.522 122.086 120.570 -0.009 0.000 2.286 135 I HA -0.186 3.985 4.170 0.001 0.000 0.248 135 I C 2.542 178.652 176.117 -0.012 0.000 1.115 135 I CA 0.560 61.853 61.300 -0.011 0.000 1.392 135 I CB -1.273 36.721 38.000 -0.010 0.000 1.065 135 I HN -0.131 nan 8.210 nan 0.000 0.418 136 A N 1.041 123.854 122.820 -0.011 0.000 1.898 136 A HA -0.139 4.181 4.320 0.001 0.000 0.216 136 A C 2.390 179.967 177.584 -0.013 0.000 1.181 136 A CA 1.217 53.247 52.037 -0.011 0.000 0.620 136 A CB -0.676 18.318 19.000 -0.009 0.000 0.819 136 A HN 0.350 nan 8.150 nan 0.000 0.442 137 I N -0.477 120.086 120.570 -0.011 0.000 2.179 137 I HA -0.268 3.902 4.170 0.001 0.000 0.242 137 I C 2.689 178.797 176.117 -0.015 0.000 1.088 137 I CA 1.164 62.457 61.300 -0.012 0.000 1.357 137 I CB -0.304 37.690 38.000 -0.010 0.000 1.051 137 I HN 0.325 nan 8.210 nan 0.000 0.409 138 Q N 0.583 120.374 119.800 -0.015 0.000 2.084 138 Q HA -0.142 4.199 4.340 0.001 0.000 0.202 138 Q C 2.450 178.436 176.000 -0.023 0.000 0.978 138 Q CA 1.819 57.611 55.803 -0.018 0.000 0.844 138 Q CB -0.572 28.156 28.738 -0.017 0.000 0.898 138 Q HN 0.563 nan 8.270 nan 0.000 0.426 139 A N 1.274 124.080 122.820 -0.022 0.000 1.902 139 A HA -0.235 4.085 4.320 0.001 0.000 0.217 139 A C 2.058 179.624 177.584 -0.030 0.000 1.181 139 A CA 1.754 53.775 52.037 -0.027 0.000 0.623 139 A CB -0.581 18.406 19.000 -0.023 0.000 0.818 139 A HN 0.491 nan 8.150 nan 0.000 0.443 140 E N -0.427 119.758 120.200 -0.025 0.000 2.110 140 E HA -0.277 4.073 4.350 0.001 0.000 0.193 140 E C 1.934 178.516 176.600 -0.029 0.000 0.988 140 E CA 1.561 57.946 56.400 -0.025 0.000 0.804 140 E CB -0.116 29.573 29.700 -0.018 0.000 0.745 140 E HN 0.586 nan 8.360 nan 0.000 0.458 141 E N 0.960 121.143 120.200 -0.027 0.000 2.072 141 E HA -0.139 4.211 4.350 0.001 0.000 0.191 141 E C 1.982 178.558 176.600 -0.039 0.000 0.985 141 E CA 1.146 57.529 56.400 -0.028 0.000 0.801 141 E CB -0.373 29.314 29.700 -0.022 0.000 0.750 141 E HN 0.457 nan 8.360 nan 0.000 0.452 142 I N -0.379 120.165 120.570 -0.044 0.000 2.315 142 I HA -0.210 3.960 4.170 0.001 0.000 0.248 142 I C 1.663 177.730 176.117 -0.082 0.000 1.117 142 I CA 0.762 62.027 61.300 -0.059 0.000 1.404 142 I CB 0.003 37.968 38.000 -0.058 0.000 1.071 142 I HN 0.200 nan 8.210 nan 0.000 0.419 143 M N 0.356 119.911 119.600 -0.076 0.000 2.159 143 M HA -0.220 4.260 4.480 0.001 0.000 0.263 143 M C 2.119 178.358 176.300 -0.102 0.000 1.063 143 M CA 1.689 56.932 55.300 -0.095 0.000 1.110 143 M CB -1.064 31.496 32.600 -0.067 0.000 1.374 143 M HN 0.172 nan 8.290 nan 0.000 0.411 144 K N 0.049 120.406 120.400 -0.071 0.000 2.057 144 K HA -0.061 4.260 4.320 0.001 0.000 0.206 144 K C 2.064 178.622 176.600 -0.071 0.000 1.050 144 K CA 0.969 57.221 56.287 -0.059 0.000 0.935 144 K CB -0.225 32.254 32.500 -0.036 0.000 0.715 144 K HN 0.276 nan 8.250 nan 0.000 0.439 145 L N 1.253 122.434 121.223 -0.071 0.000 2.079 145 L HA -0.228 4.112 4.340 0.001 0.000 0.210 145 L C 2.622 179.422 176.870 -0.116 0.000 1.081 145 L CA 1.321 56.120 54.840 -0.068 0.000 0.752 145 L CB -0.396 41.630 42.059 -0.055 0.000 0.896 145 L HN 0.216 nan 8.230 nan 0.000 0.433 146 K N 0.744 121.029 120.400 -0.192 0.000 2.002 146 K HA -0.220 4.100 4.320 0.001 0.000 0.209 146 K C 2.131 178.423 176.600 -0.513 0.000 1.048 146 K CA 1.562 57.614 56.287 -0.392 0.000 0.930 146 K CB 0.037 32.284 32.500 -0.421 0.000 0.714 146 K HN 0.191 nan 8.250 nan 0.000 0.438 147 K N 0.511 120.730 120.400 -0.301 0.000 2.057 147 K HA -0.212 4.108 4.320 0.001 0.000 0.207 147 K C 2.403 178.989 176.600 -0.024 0.000 1.049 147 K CA 1.701 57.897 56.287 -0.152 0.000 0.931 147 K CB -0.142 32.320 32.500 -0.064 0.000 0.714 147 K HN 0.316 nan 8.250 nan 0.000 0.440 148 Q N 1.158 120.940 119.800 -0.031 0.000 2.061 148 Q HA -0.183 4.157 4.340 0.001 0.000 0.204 148 Q C 2.119 178.149 176.000 0.050 0.000 0.984 148 Q CA 1.432 57.243 55.803 0.013 0.000 0.846 148 Q CB -0.065 28.671 28.738 -0.004 0.000 0.902 148 Q HN 0.295 nan 8.270 nan 0.000 0.421 149 L N -0.443 120.815 121.223 0.057 0.000 2.046 149 L HA -0.207 4.133 4.340 0.001 0.000 0.208 149 L C 2.434 179.554 176.870 0.416 0.000 1.077 149 L CA 0.938 55.888 54.840 0.183 0.000 0.747 149 L CB -0.660 41.521 42.059 0.203 0.000 0.896 149 L HN 0.295 nan 8.230 nan 0.000 0.432 150 Y N 0.634 121.011 120.300 0.129 0.000 2.165 150 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 150 Y C 2.427 178.406 175.900 0.133 0.000 1.155 150 Y CA 1.131 59.305 58.100 0.124 0.000 1.164 150 Y CB -1.231 37.262 38.460 0.056 0.000 0.978 150 Y HN 0.336 nan 8.280 nan 0.000 0.513 151 N N -0.167 118.687 118.700 0.256 0.000 2.166 151 N HA -0.155 4.585 4.740 0.001 0.000 0.186 151 N C 1.817 177.410 175.510 0.138 0.000 1.019 151 N CA 1.142 54.285 53.050 0.157 0.000 0.856 151 N CB -0.254 38.297 38.487 0.107 0.000 0.993 151 N HN 0.230 nan 8.380 nan 0.000 0.426 152 I N 0.037 120.673 120.570 0.110 0.000 2.179 152 I HA -0.292 3.878 4.170 0.001 0.000 0.242 152 I C 1.602 177.760 176.117 0.069 0.000 1.088 152 I CA 1.288 62.596 61.300 0.013 0.000 1.357 152 I CB -0.334 37.495 38.000 -0.284 0.000 1.051 152 I HN 0.175 nan 8.210 nan 0.000 0.409 153 Y N 0.772 121.108 120.300 0.061 0.000 2.181 153 Y HA -0.242 4.308 4.550 0.000 0.000 0.288 153 Y C 2.664 178.610 175.900 0.077 0.000 1.146 153 Y CA 1.462 59.611 58.100 0.083 0.000 1.164 153 Y CB -0.600 37.913 38.460 0.088 0.000 0.982 153 Y HN 0.130 nan 8.280 nan 0.000 0.515 154 A N 0.191 123.135 122.820 0.207 0.000 1.908 154 A HA -0.274 4.046 4.320 0.001 0.000 0.218 154 A C 2.235 179.852 177.584 0.055 0.000 1.181 154 A CA 2.071 54.162 52.037 0.090 0.000 0.627 154 A CB -0.688 18.355 19.000 0.072 0.000 0.818 154 A HN 0.452 nan 8.150 nan 0.000 0.445 155 K N -1.333 119.112 120.400 0.075 0.000 2.002 155 K HA -0.227 4.093 4.320 0.001 0.000 0.209 155 K C 1.868 178.422 176.600 -0.077 0.000 1.048 155 K CA 1.931 58.218 56.287 -0.001 0.000 0.930 155 K CB -0.287 32.225 32.500 0.019 0.000 0.714 155 K HN 0.620 nan 8.250 nan 0.000 0.438 156 H N -0.876 118.200 119.070 0.010 0.000 2.512 156 H HA -0.004 4.552 4.556 0.001 0.000 0.279 156 H C 1.922 177.247 175.328 -0.004 0.000 0.999 156 H CA 1.692 57.742 56.048 0.004 0.000 1.283 156 H CB 0.252 30.012 29.762 -0.003 0.000 1.421 156 H HN 0.462 nan 8.280 nan 0.000 0.554 157 T N -2.110 112.505 114.554 0.101 0.000 3.057 157 T HA 0.078 4.428 4.350 0.001 0.000 0.254 157 T C 0.941 175.592 174.700 -0.081 0.000 1.094 157 T CA 0.253 62.361 62.100 0.013 0.000 1.088 157 T CB 0.136 68.997 68.868 -0.011 0.000 0.934 157 T HN 0.256 nan 8.240 nan 0.000 0.497 158 K N 0.293 120.655 120.400 -0.063 0.000 3.391 158 K HA -0.129 4.191 4.320 0.001 0.000 0.307 158 K C -0.378 176.150 176.600 -0.119 0.000 1.304 158 K CA 0.530 56.768 56.287 -0.082 0.000 0.904 158 K CB -1.144 31.309 32.500 -0.078 0.000 1.293 158 K HN 0.463 nan 8.250 nan 0.000 0.470 159 Q N 0.744 120.445 119.800 -0.165 0.000 2.260 159 Q HA 0.271 4.611 4.340 0.001 0.000 0.238 159 Q C 0.637 176.567 176.000 -0.116 0.000 0.948 159 Q CA -0.028 55.647 55.803 -0.214 0.000 0.895 159 Q CB 1.573 30.073 28.738 -0.397 0.000 1.218 159 Q HN 0.313 nan 8.270 nan 0.000 0.470 160 S N 0.230 115.871 115.700 -0.098 0.000 2.603 160 S HA 0.219 4.689 4.470 0.001 0.000 0.268 160 S C 1.393 175.966 174.600 -0.045 0.000 1.317 160 S CA -0.613 57.555 58.200 -0.054 0.000 1.012 160 S CB 0.482 63.657 63.200 -0.043 0.000 0.926 160 S HN 0.620 nan 8.310 nan 0.000 0.539 161 L N 0.877 122.091 121.223 -0.015 0.000 2.042 161 L HA -0.191 4.149 4.340 0.001 0.000 0.210 161 L C 3.116 179.970 176.870 -0.027 0.000 1.076 161 L CA 1.934 56.773 54.840 -0.001 0.000 0.749 161 L CB -0.624 41.461 42.059 0.043 0.000 0.893 161 L HN 0.899 nan 8.230 nan 0.000 0.432 162 Q N -0.137 119.653 119.800 -0.016 0.000 2.077 162 Q HA -0.224 4.116 4.340 0.001 0.000 0.206 162 Q C 2.224 178.203 176.000 -0.035 0.000 0.989 162 Q CA 2.311 58.104 55.803 -0.016 0.000 0.853 162 Q CB -0.012 28.721 28.738 -0.009 0.000 0.907 162 Q HN 0.369 nan 8.270 nan 0.000 0.418 163 V N 1.001 120.890 119.914 -0.042 0.000 2.343 163 V HA -0.268 3.852 4.120 0.001 0.000 0.247 163 V C 2.369 178.448 176.094 -0.025 0.000 1.051 163 V CA 1.277 63.561 62.300 -0.028 0.000 1.036 163 V CB -0.510 31.275 31.823 -0.063 0.000 0.654 163 V HN 0.426 nan 8.190 nan 0.000 0.451 164 I N 0.238 120.752 120.570 -0.094 0.000 2.179 164 I HA -0.196 3.975 4.170 0.001 0.000 0.242 164 I C 2.530 178.352 176.117 -0.492 0.000 1.088 164 I CA 1.587 62.757 61.300 -0.218 0.000 1.357 164 I CB -1.269 36.572 38.000 -0.265 0.000 1.051 164 I HN 0.463 nan 8.210 nan 0.000 0.409 165 E N 0.322 120.271 120.200 -0.418 0.000 2.077 165 E HA -0.215 4.135 4.350 0.001 0.000 0.193 165 E C 2.308 178.825 176.600 -0.138 0.000 0.989 165 E CA 1.706 57.921 56.400 -0.308 0.000 0.800 165 E CB -0.194 29.506 29.700 0.001 0.000 0.746 165 E HN 0.319 nan 8.360 nan 0.000 0.452 166 S N 0.167 115.816 115.700 -0.086 0.000 2.383 166 S HA -0.085 4.385 4.470 0.001 0.000 0.227 166 S C 2.027 176.594 174.600 -0.055 0.000 1.026 166 S CA 1.011 59.188 58.200 -0.039 0.000 0.981 166 S CB -0.065 63.126 63.200 -0.014 0.000 0.818 166 S HN 0.317 nan 8.310 nan 0.000 0.472 167 A N 0.862 123.634 122.820 -0.080 0.000 1.970 167 A HA 0.258 4.578 4.320 0.001 0.000 0.216 167 A C 2.035 179.518 177.584 -0.167 0.000 1.170 167 A CA 0.991 52.962 52.037 -0.110 0.000 0.645 167 A CB -0.376 18.576 19.000 -0.080 0.000 0.816 167 A HN 0.628 nan 8.150 nan 0.000 0.447 168 M N -1.046 118.434 119.600 -0.199 0.000 2.428 168 M HA 0.088 4.569 4.480 0.001 0.000 0.239 168 M C 1.519 177.833 176.300 0.023 0.000 1.121 168 M CA 0.325 55.548 55.300 -0.128 0.000 1.019 168 M CB 0.366 32.846 32.600 -0.199 0.000 1.485 168 M HN 0.412 nan 8.290 nan 0.000 0.484 169 E N 1.416 121.627 120.200 0.019 0.000 2.160 169 E HA -0.059 4.291 4.350 0.001 0.000 0.195 169 E C 0.408 177.024 176.600 0.026 0.000 0.991 169 E CA 1.182 57.612 56.400 0.051 0.000 0.810 169 E CB 0.459 30.179 29.700 0.033 0.000 0.742 169 E HN 0.170 nan 8.360 nan 0.000 0.466 170 R N 0.366 120.872 120.500 0.010 0.000 2.888 170 R HA 0.259 4.600 4.340 0.001 0.000 0.264 170 R C -0.988 175.319 176.300 0.012 0.000 1.045 170 R CA -0.854 55.256 56.100 0.017 0.000 0.962 170 R CB 0.478 30.787 30.300 0.015 0.000 1.210 170 R HN -0.003 nan 8.270 nan 0.000 0.479 171 D N 1.608 122.028 120.400 0.032 0.000 2.487 171 D HA 0.005 4.645 4.640 0.001 0.000 0.243 171 D C 0.100 176.304 176.300 -0.160 0.000 1.154 171 D CA 0.544 54.505 54.000 -0.066 0.000 0.876 171 D CB 0.467 41.243 40.800 -0.041 0.000 1.161 171 D HN 0.032 nan 8.370 nan 0.000 0.478 172 R N 2.890 123.207 120.500 -0.305 0.000 2.358 172 R HA 0.231 4.571 4.340 0.001 0.000 0.309 172 R C -1.581 174.503 176.300 -0.362 0.000 1.026 172 R CA -0.683 55.261 56.100 -0.260 0.000 0.909 172 R CB -0.253 29.885 30.300 -0.269 0.000 1.153 172 R HN 0.266 nan 8.270 nan 0.000 0.515 173 Y N 3.924 124.153 120.300 -0.119 0.000 2.299 173 Y HA 0.462 5.012 4.550 0.000 0.000 0.326 173 Y C 0.583 176.417 175.900 -0.111 0.000 1.164 173 Y CA -0.061 57.975 58.100 -0.106 0.000 1.234 173 Y CB 1.295 39.713 38.460 -0.071 0.000 1.219 173 Y HN 0.300 nan 8.280 nan 0.000 0.497 174 M N 2.044 121.667 119.600 0.040 0.000 2.433 174 M HA 0.344 4.824 4.480 0.001 0.000 0.290 174 M C -0.584 175.732 176.300 0.026 0.000 1.173 174 M CA -0.839 54.458 55.300 -0.006 0.000 0.905 174 M CB 2.435 34.984 32.600 -0.084 0.000 1.692 174 M HN 0.696 nan 8.290 nan 0.000 0.462 175 S N 1.034 116.747 115.700 0.023 0.000 2.645 175 S HA 0.433 4.903 4.470 0.001 0.000 0.266 175 S C -2.296 172.320 174.600 0.026 0.000 1.258 175 S CA -1.070 57.146 58.200 0.026 0.000 0.990 175 S CB 0.555 63.767 63.200 0.020 0.000 0.967 175 S HN 0.433 nan 8.310 nan 0.000 0.556 176 P HA -0.117 nan 4.420 nan 0.000 0.216 176 P C 1.584 178.903 177.300 0.032 0.000 1.153 176 P CA 1.278 64.396 63.100 0.031 0.000 0.858 176 P CB -0.010 31.708 31.700 0.031 0.000 0.789 177 M N -0.881 118.737 119.600 0.030 0.000 2.132 177 M HA -0.122 4.358 4.480 0.001 0.000 0.263 177 M C 1.903 178.229 176.300 0.044 0.000 1.065 177 M CA 1.739 57.058 55.300 0.033 0.000 1.122 177 M CB -1.667 30.949 32.600 0.027 0.000 1.365 177 M HN 0.051 nan 8.290 nan 0.000 0.411 178 E N 0.065 120.289 120.200 0.041 0.000 2.153 178 E HA -0.135 4.216 4.350 0.001 0.000 0.194 178 E C 2.008 178.659 176.600 0.084 0.000 0.988 178 E CA 1.264 57.695 56.400 0.052 0.000 0.811 178 E CB -0.156 29.558 29.700 0.023 0.000 0.746 178 E HN 0.502 nan 8.360 nan 0.000 0.466 179 A N 1.171 124.029 122.820 0.062 0.000 1.930 179 A HA -0.242 4.078 4.320 0.001 0.000 0.217 179 A C 2.125 179.788 177.584 0.130 0.000 1.175 179 A CA 1.436 53.528 52.037 0.092 0.000 0.627 179 A CB -0.390 18.640 19.000 0.051 0.000 0.815 179 A HN 0.213 nan 8.150 nan 0.000 0.443 180 Q N -0.585 119.263 119.800 0.081 0.000 2.016 180 Q HA -0.248 4.093 4.340 0.001 0.000 0.200 180 Q C 2.039 178.083 176.000 0.073 0.000 0.978 180 Q CA 1.907 57.744 55.803 0.058 0.000 0.833 180 Q CB -0.193 28.563 28.738 0.030 0.000 0.895 180 Q HN 0.612 nan 8.270 nan 0.000 0.427 181 E N -0.072 120.178 120.200 0.082 0.000 2.130 181 E HA -0.216 4.134 4.350 0.001 0.000 0.196 181 E C 1.484 178.146 176.600 0.104 0.000 0.998 181 E CA 1.441 57.888 56.400 0.077 0.000 0.806 181 E CB -0.436 29.314 29.700 0.082 0.000 0.738 181 E HN 0.456 nan 8.360 nan 0.000 0.459 182 F N -0.718 119.233 119.950 0.001 0.000 2.293 182 F HA 0.086 4.614 4.527 0.001 0.000 0.300 182 F C 1.593 177.400 175.800 0.013 0.000 1.086 182 F CA 1.738 59.740 58.000 0.003 0.000 1.375 182 F CB 0.291 39.293 39.000 0.002 0.000 1.045 182 F HN 0.189 nan 8.300 nan 0.000 0.516 183 G N -0.057 108.802 108.800 0.098 0.000 2.148 183 G HA2 -0.245 3.715 3.960 0.001 0.000 0.203 183 G HA3 -0.245 3.715 3.960 0.001 0.000 0.203 183 G C 0.973 175.938 174.900 0.108 0.000 0.993 183 G CA 0.211 45.329 45.100 0.031 0.000 0.661 183 G HN 0.413 nan 8.290 nan 0.000 0.518 184 I N -0.258 120.427 120.570 0.191 0.000 2.716 184 I HA 0.243 4.413 4.170 0.001 0.000 0.259 184 I C 1.162 177.321 176.117 0.070 0.000 1.172 184 I CA 1.202 62.605 61.300 0.172 0.000 1.478 184 I CB 0.024 38.152 38.000 0.213 0.000 1.104 184 I HN 0.385 nan 8.210 nan 0.000 0.439 185 L N -4.581 116.666 121.223 0.039 0.000 2.491 185 L HA 0.577 4.918 4.340 0.001 0.000 0.254 185 L C -0.395 176.443 176.870 -0.053 0.000 1.048 185 L CA -0.643 54.177 54.840 -0.033 0.000 0.855 185 L CB 0.904 42.941 42.059 -0.038 0.000 1.466 185 L HN -0.286 nan 8.230 nan 0.000 0.409 186 D N -0.565 119.760 120.400 -0.124 0.000 2.431 186 D HA 0.175 4.815 4.640 0.001 0.000 0.227 186 D C -0.287 175.965 176.300 -0.079 0.000 1.030 186 D CA 0.768 54.705 54.000 -0.106 0.000 0.897 186 D CB 0.700 41.411 40.800 -0.148 0.000 1.058 186 D HN 0.549 nan 8.370 nan 0.000 0.500 187 K N 0.545 120.886 120.400 -0.098 0.000 2.469 187 K HA 0.567 4.887 4.320 0.001 0.000 0.254 187 K C -1.197 175.405 176.600 0.003 0.000 0.939 187 K CA -0.700 55.579 56.287 -0.014 0.000 0.812 187 K CB 3.599 36.134 32.500 0.057 0.000 1.301 187 K HN -0.290 nan 8.250 nan 0.000 0.433 188 V N 3.690 123.617 119.914 0.023 0.000 2.357 188 V HA 0.397 4.517 4.120 0.001 0.000 0.284 188 V C -0.718 175.401 176.094 0.043 0.000 1.018 188 V CA -0.760 61.559 62.300 0.031 0.000 0.841 188 V CB 0.949 32.788 31.823 0.026 0.000 0.991 188 V HN 0.545 nan 8.190 nan 0.000 0.437 189 L N 5.089 126.347 121.223 0.059 0.000 2.325 189 L HA 0.481 4.821 4.340 0.001 0.000 0.281 189 L C 0.730 177.615 176.870 0.025 0.000 1.004 189 L CA -0.439 54.443 54.840 0.070 0.000 0.823 189 L CB 1.962 44.096 42.059 0.125 0.000 1.236 189 L HN 0.411 nan 8.230 nan 0.000 0.415 190 V N 1.390 121.276 119.914 -0.047 0.000 2.599 190 V HA 0.076 4.196 4.120 0.001 0.000 0.245 190 V C 0.503 176.299 176.094 -0.496 0.000 1.046 190 V CA 0.911 63.061 62.300 -0.250 0.000 1.065 190 V CB -0.436 31.234 31.823 -0.256 0.000 0.703 190 V HN 0.659 nan 8.190 nan 0.000 0.464 191 H N -0.726 118.375 119.070 0.052 0.000 2.946 191 H HA 0.408 4.965 4.556 0.001 0.000 0.365 191 H C -2.581 172.783 175.328 0.059 0.000 1.197 191 H CA -1.744 54.328 56.048 0.041 0.000 1.131 191 H CB 1.398 31.176 29.762 0.027 0.000 1.849 191 H HN 0.041 nan 8.280 nan 0.000 0.555 192 P HA 0.147 nan 4.420 nan 0.000 0.271 192 P C -2.218 175.152 177.300 0.116 0.000 1.216 192 P CA -0.824 62.354 63.100 0.131 0.000 0.776 192 P CB -0.017 31.735 31.700 0.086 0.000 0.881 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.150 63.100 0.084 0.000 0.800 193 P CB 0.000 31.750 31.700 0.083 0.000 0.726