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_B 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.112 63.100 0.020 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 L N 0.933 122.171 121.223 0.025 0.000 2.321 2 L HA -0.238 4.101 4.340 -0.001 0.000 0.251 2 L C 1.301 178.183 176.870 0.019 0.000 1.099 2 L CA 2.355 57.213 54.840 0.030 0.000 0.828 2 L CB -1.721 40.367 42.059 0.050 0.000 0.962 2 L HN 0.453 nan 8.230 nan 0.000 0.426 3 I N -0.246 120.339 120.570 0.026 0.000 2.765 3 I HA -0.270 3.900 4.170 -0.001 0.000 0.141 3 I C -1.622 174.487 176.117 -0.014 0.000 0.881 3 I CA -0.654 60.650 61.300 0.007 0.000 2.740 3 I CB -2.112 35.901 38.000 0.021 0.000 0.579 3 I HN 0.341 nan 8.210 nan 0.000 0.381 4 P HA 0.040 nan 4.420 nan 0.000 0.266 4 P C 0.310 177.621 177.300 0.019 0.000 1.180 4 P CA 0.403 63.495 63.100 -0.014 0.000 0.765 4 P CB 0.498 32.175 31.700 -0.037 0.000 0.806 5 I N -0.109 120.503 120.570 0.069 0.000 2.947 5 I HA 0.690 4.859 4.170 -0.001 0.000 0.314 5 I C 0.162 176.334 176.117 0.092 0.000 1.028 5 I CA -0.987 60.404 61.300 0.152 0.000 1.077 5 I CB 1.701 39.834 38.000 0.222 0.000 1.274 5 I HN 0.146 nan 8.210 nan 0.000 0.485 6 V N 1.728 121.713 119.914 0.117 0.000 5.269 6 V HA 0.527 4.647 4.120 -0.001 0.000 0.294 6 V C 0.353 176.466 176.094 0.031 0.000 1.520 6 V CA -0.707 61.625 62.300 0.054 0.000 0.796 6 V CB 0.518 32.368 31.823 0.045 0.000 1.354 6 V HN 0.668 nan 8.190 nan 0.000 0.438 18 D N 2.063 122.724 120.400 0.434 0.000 2.210 18 D HA 0.130 4.769 4.640 -0.001 0.000 0.249 18 D C 0.853 177.153 176.300 -0.001 0.000 1.062 18 D CA -0.008 53.987 54.000 -0.009 0.000 0.891 18 D CB 1.740 42.244 40.800 -0.493 0.000 1.186 18 D HN 0.491 nan 8.370 nan 0.000 0.432 19 I N 3.612 124.137 120.570 -0.074 0.000 2.185 19 I HA -0.296 3.874 4.170 -0.001 0.000 0.246 19 I C 1.133 177.146 176.117 -0.175 0.000 1.088 19 I CA 1.749 62.950 61.300 -0.165 0.000 1.347 19 I CB -0.421 37.395 38.000 -0.308 0.000 1.041 19 I HN 0.500 nan 8.210 nan 0.000 0.415 20 Y N 0.331 120.622 120.300 -0.015 0.000 2.220 20 Y HA -0.111 4.438 4.550 -0.000 0.000 0.291 20 Y C 2.824 178.717 175.900 -0.010 0.000 1.129 20 Y CA 1.471 59.565 58.100 -0.011 0.000 1.161 20 Y CB -1.122 37.322 38.460 -0.026 0.000 0.997 20 Y HN 0.124 nan 8.280 nan 0.000 0.522 21 S N -0.258 115.509 115.700 0.113 0.000 2.400 21 S HA -0.199 4.270 4.470 -0.001 0.000 0.232 21 S C 2.068 176.720 174.600 0.087 0.000 1.025 21 S CA 1.113 59.353 58.200 0.067 0.000 0.993 21 S CB -0.238 62.973 63.200 0.018 0.000 0.808 21 S HN 0.363 nan 8.310 nan 0.000 0.478 22 R N 0.530 121.077 120.500 0.078 0.000 2.148 22 R HA 0.119 4.458 4.340 -0.001 0.000 0.223 22 R C 1.977 178.316 176.300 0.065 0.000 1.088 22 R CA 0.633 56.775 56.100 0.069 0.000 0.985 22 R CB -0.260 30.068 30.300 0.047 0.000 0.880 22 R HN 0.400 nan 8.270 nan 0.000 0.451 23 L N 0.342 121.609 121.223 0.072 0.000 2.156 23 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 23 L C 2.265 179.180 176.870 0.076 0.000 1.095 23 L CA 0.343 55.227 54.840 0.073 0.000 0.770 23 L CB -0.291 41.835 42.059 0.111 0.000 0.914 23 L HN 0.189 nan 8.230 nan 0.000 0.439 24 L N 0.189 121.473 121.223 0.100 0.000 2.083 24 L HA -0.169 4.170 4.340 -0.001 0.000 0.209 24 L C 2.642 179.592 176.870 0.134 0.000 1.083 24 L CA 1.614 56.527 54.840 0.121 0.000 0.752 24 L CB -0.499 41.646 42.059 0.142 0.000 0.899 24 L HN 0.099 nan 8.230 nan 0.000 0.433 25 R N -0.331 120.241 120.500 0.120 0.000 2.127 25 R HA -0.120 4.219 4.340 -0.001 0.000 0.238 25 R C 1.049 177.392 176.300 0.072 0.000 1.134 25 R CA 1.242 57.406 56.100 0.107 0.000 0.975 25 R CB -0.269 30.082 30.300 0.086 0.000 0.865 25 R HN 0.401 nan 8.270 nan 0.000 0.447 26 E N 0.581 120.818 120.200 0.061 0.000 2.403 26 E HA 0.053 4.402 4.350 -0.001 0.000 0.188 26 E C -0.232 176.407 176.600 0.066 0.000 1.056 26 E CA -0.082 56.346 56.400 0.048 0.000 0.892 26 E CB 0.168 29.883 29.700 0.026 0.000 1.049 26 E HN 0.202 nan 8.360 nan 0.000 0.465 27 R N 0.233 120.771 120.500 0.063 0.000 3.423 27 R HA -0.163 4.177 4.340 -0.001 0.000 0.271 27 R C -0.323 176.005 176.300 0.046 0.000 1.093 27 R CA 0.442 56.575 56.100 0.055 0.000 0.730 27 R CB -2.266 28.062 30.300 0.047 0.000 1.190 27 R HN 0.191 nan 8.270 nan 0.000 0.437 28 I N 0.881 121.454 120.570 0.004 0.000 2.355 28 I HA 0.289 4.459 4.170 -0.001 0.000 0.288 28 I C 0.257 176.333 176.117 -0.067 0.000 0.999 28 I CA -0.992 60.237 61.300 -0.118 0.000 1.163 28 I CB 1.934 39.810 38.000 -0.207 0.000 1.316 28 I HN -0.188 nan 8.210 nan 0.000 0.454 29 V N 5.646 125.513 119.914 -0.079 0.000 2.398 29 V HA 0.297 4.417 4.120 -0.001 0.000 0.286 29 V C -0.187 175.902 176.094 -0.007 0.000 1.026 29 V CA -0.559 61.732 62.300 -0.015 0.000 0.868 29 V CB 1.571 33.400 31.823 0.010 0.000 0.982 29 V HN 0.777 nan 8.190 nan 0.000 0.443 30 C N 5.032 124.343 119.300 0.018 0.000 2.307 30 C HA 0.565 5.024 4.460 -0.001 0.000 0.340 30 C C 0.411 175.407 174.990 0.011 0.000 1.275 30 C CA -0.753 58.296 59.018 0.052 0.000 1.811 30 C CB 0.609 28.372 27.740 0.039 0.000 2.372 30 C HN 0.639 nan 8.230 nan 0.000 0.531 31 V N 5.968 125.917 119.914 0.059 0.000 2.275 31 V HA 0.395 4.514 4.120 -0.001 0.000 0.272 31 V C -0.060 176.057 176.094 0.039 0.000 1.028 31 V CA 0.062 62.384 62.300 0.038 0.000 0.810 31 V CB 0.204 32.065 31.823 0.062 0.000 1.043 31 V HN 0.898 nan 8.190 nan 0.000 0.453 32 M N 3.287 122.886 119.600 -0.002 0.000 2.393 32 M HA 0.822 5.301 4.480 -0.001 0.000 0.316 32 M C 0.683 176.981 176.300 -0.003 0.000 1.087 32 M CA -0.234 55.068 55.300 0.002 0.000 0.937 32 M CB 2.037 34.620 32.600 -0.028 0.000 1.668 32 M HN 0.735 nan 8.290 nan 0.000 0.438 33 G N 2.649 111.458 108.800 0.014 0.000 2.750 33 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.228 33 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.228 33 G C -3.090 171.819 174.900 0.014 0.000 1.367 33 G CA -1.310 43.798 45.100 0.013 0.000 0.871 33 G HN 0.474 nan 8.290 nan 0.000 0.560 34 P HA 0.241 nan 4.420 nan 0.000 0.263 34 P C 0.204 177.512 177.300 0.014 0.000 1.175 34 P CA 0.274 63.384 63.100 0.017 0.000 0.761 34 P CB 0.264 31.974 31.700 0.016 0.000 0.794 35 I N 4.145 124.727 120.570 0.019 0.000 2.312 35 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 35 I C 0.551 176.676 176.117 0.015 0.000 1.031 35 I CA -0.065 61.245 61.300 0.017 0.000 1.293 35 I CB 0.633 38.647 38.000 0.024 0.000 1.403 35 I HN 0.431 nan 8.210 nan 0.000 0.484 36 D N 3.296 123.700 120.400 0.008 0.000 2.732 36 D HA 0.215 4.854 4.640 -0.001 0.000 0.292 36 D C 0.270 176.571 176.300 0.002 0.000 1.135 36 D CA -0.621 53.382 54.000 0.006 0.000 1.071 36 D CB 0.602 41.404 40.800 0.003 0.000 1.457 36 D HN 0.164 nan 8.370 nan 0.000 0.547 37 D N -0.292 120.109 120.400 0.000 0.000 2.133 37 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 37 D C 1.798 178.094 176.300 -0.006 0.000 0.997 37 D CA 1.591 55.590 54.000 -0.002 0.000 0.840 37 D CB -0.245 40.553 40.800 -0.003 0.000 0.947 37 D HN 0.325 nan 8.370 nan 0.000 0.452 38 S N -0.197 115.497 115.700 -0.009 0.000 2.356 38 S HA -0.096 4.373 4.470 -0.001 0.000 0.223 38 S C 2.326 176.915 174.600 -0.018 0.000 1.032 38 S CA 0.608 58.800 58.200 -0.014 0.000 1.005 38 S CB -0.216 62.974 63.200 -0.016 0.000 0.867 38 S HN 0.097 nan 8.310 nan 0.000 0.449 39 V N 1.965 121.869 119.914 -0.016 0.000 2.427 39 V HA -0.155 3.964 4.120 -0.001 0.000 0.248 39 V C 2.614 178.701 176.094 -0.012 0.000 1.051 39 V CA 1.577 63.866 62.300 -0.019 0.000 1.048 39 V CB -1.194 30.620 31.823 -0.014 0.000 0.666 39 V HN 0.525 nan 8.190 nan 0.000 0.456 40 A N 0.885 123.703 122.820 -0.004 0.000 1.877 40 A HA -0.224 4.095 4.320 -0.001 0.000 0.216 40 A C 2.595 180.177 177.584 -0.002 0.000 1.186 40 A CA 2.421 54.460 52.037 0.002 0.000 0.620 40 A CB -0.916 18.087 19.000 0.007 0.000 0.822 40 A HN 0.674 nan 8.150 nan 0.000 0.443 41 S N -0.271 115.424 115.700 -0.007 0.000 2.359 41 S HA -0.186 4.284 4.470 -0.001 0.000 0.224 41 S C 1.898 176.491 174.600 -0.012 0.000 1.035 41 S CA 1.606 59.800 58.200 -0.010 0.000 1.018 41 S CB -0.738 62.454 63.200 -0.013 0.000 0.876 41 S HN 0.394 nan 8.310 nan 0.000 0.448 42 L N 1.722 122.933 121.223 -0.019 0.000 2.017 42 L HA 0.015 4.354 4.340 -0.001 0.000 0.208 42 L C 2.597 179.458 176.870 -0.016 0.000 1.073 42 L CA 1.538 56.362 54.840 -0.027 0.000 0.745 42 L CB -0.729 41.305 42.059 -0.042 0.000 0.894 42 L HN 0.271 nan 8.230 nan 0.000 0.432 43 V N -0.336 119.572 119.914 -0.010 0.000 2.407 43 V HA -0.303 3.817 4.120 -0.001 0.000 0.248 43 V C 2.446 178.550 176.094 0.017 0.000 1.055 43 V CA 2.067 64.369 62.300 0.003 0.000 1.049 43 V CB -0.477 31.350 31.823 0.007 0.000 0.662 43 V HN 0.408 nan 8.190 nan 0.000 0.455 44 I N 0.362 120.940 120.570 0.013 0.000 2.179 44 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 44 I C 2.709 178.847 176.117 0.034 0.000 1.088 44 I CA 1.409 62.720 61.300 0.019 0.000 1.357 44 I CB -0.643 37.360 38.000 0.005 0.000 1.051 44 I HN 0.288 nan 8.210 nan 0.000 0.409 45 A N 0.463 123.299 122.820 0.026 0.000 1.873 45 A HA -0.298 4.022 4.320 -0.001 0.000 0.218 45 A C 2.263 179.902 177.584 0.091 0.000 1.193 45 A CA 1.873 53.934 52.037 0.040 0.000 0.629 45 A CB -0.795 18.207 19.000 0.003 0.000 0.826 45 A HN 0.481 nan 8.150 nan 0.000 0.447 46 Q N -0.509 119.336 119.800 0.074 0.000 2.061 46 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 46 Q C 2.193 178.292 176.000 0.165 0.000 0.984 46 Q CA 1.607 57.492 55.803 0.137 0.000 0.846 46 Q CB -0.407 28.378 28.738 0.079 0.000 0.902 46 Q HN 0.693 nan 8.270 nan 0.000 0.421 47 L N 0.390 121.669 121.223 0.093 0.000 2.012 47 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 47 L C 2.427 179.342 176.870 0.075 0.000 1.073 47 L CA 1.130 56.010 54.840 0.067 0.000 0.748 47 L CB -0.575 41.509 42.059 0.043 0.000 0.891 47 L HN 0.282 nan 8.230 nan 0.000 0.431 48 L N -1.268 120.011 121.223 0.093 0.000 1.989 48 L HA -0.280 4.059 4.340 -0.001 0.000 0.211 48 L C 2.621 179.559 176.870 0.113 0.000 1.071 48 L CA 1.409 56.307 54.840 0.096 0.000 0.749 48 L CB -0.759 41.357 42.059 0.095 0.000 0.890 48 L HN 0.166 nan 8.230 nan 0.000 0.431 49 F N 1.078 121.035 119.950 0.011 0.000 2.063 49 F HA -0.289 4.238 4.527 -0.001 0.000 0.298 49 F C 2.236 178.042 175.800 0.010 0.000 1.109 49 F CA 1.728 59.734 58.000 0.011 0.000 1.212 49 F CB -0.499 38.507 39.000 0.009 0.000 0.973 49 F HN -0.112 nan 8.300 nan 0.000 0.480 50 L N -0.097 121.027 121.223 -0.165 0.000 2.353 50 L HA -0.216 4.123 4.340 -0.001 0.000 0.220 50 L C 2.541 179.294 176.870 -0.195 0.000 1.133 50 L CA 1.389 56.072 54.840 -0.261 0.000 0.798 50 L CB -0.744 41.274 42.059 -0.069 0.000 0.922 50 L HN 0.398 nan 8.230 nan 0.000 0.445 51 Q N -0.424 119.307 119.800 -0.114 0.000 2.083 51 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 51 Q C 2.233 178.174 176.000 -0.100 0.000 0.969 51 Q CA 1.465 57.221 55.803 -0.078 0.000 0.838 51 Q CB 0.224 28.949 28.738 -0.021 0.000 0.900 51 Q HN 0.455 nan 8.270 nan 0.000 0.436 52 S N 1.310 116.938 115.700 -0.120 0.000 2.426 52 S HA -0.225 4.245 4.470 -0.001 0.000 0.220 52 S C 1.590 176.104 174.600 -0.144 0.000 1.040 52 S CA 1.660 59.795 58.200 -0.108 0.000 1.094 52 S CB -0.549 62.593 63.200 -0.097 0.000 1.072 52 S HN 0.453 nan 8.310 nan 0.000 0.415 53 E N 0.537 120.589 120.200 -0.245 0.000 2.197 53 E HA -0.147 4.203 4.350 -0.001 0.000 0.205 53 E C 0.555 177.073 176.600 -0.137 0.000 1.029 53 E CA 1.140 57.414 56.400 -0.210 0.000 0.828 53 E CB -0.028 29.476 29.700 -0.327 0.000 0.737 53 E HN 0.250 nan 8.360 nan 0.000 0.464 54 S N -0.899 114.721 115.700 -0.135 0.000 2.652 54 S HA 0.203 4.672 4.470 -0.001 0.000 0.273 54 S C -0.557 173.995 174.600 -0.080 0.000 1.172 54 S CA -0.759 57.387 58.200 -0.089 0.000 1.009 54 S CB 1.124 64.278 63.200 -0.077 0.000 1.094 54 S HN 0.107 nan 8.310 nan 0.000 0.471 55 N N 3.638 122.300 118.700 -0.064 0.000 2.336 55 N HA 0.263 5.003 4.740 -0.001 0.000 0.189 55 N C 1.059 176.537 175.510 -0.054 0.000 1.113 55 N CA 0.506 53.521 53.050 -0.059 0.000 0.858 55 N CB 0.185 38.640 38.487 -0.053 0.000 0.970 55 N HN 0.590 nan 8.380 nan 0.000 0.471 56 K N -0.439 119.932 120.400 -0.048 0.000 2.403 56 K HA 0.171 4.490 4.320 -0.001 0.000 0.199 56 K C -0.189 176.388 176.600 -0.038 0.000 1.199 56 K CA -0.003 56.260 56.287 -0.040 0.000 0.924 56 K CB 0.541 33.023 32.500 -0.031 0.000 1.137 56 K HN -0.018 nan 8.250 nan 0.000 0.510 57 K N 3.927 124.303 120.400 -0.039 0.000 2.453 57 K HA 0.037 4.357 4.320 -0.001 0.000 0.280 57 K C -2.454 174.112 176.600 -0.055 0.000 1.045 57 K CA -1.217 55.050 56.287 -0.034 0.000 1.059 57 K CB 0.150 32.633 32.500 -0.029 0.000 0.901 57 K HN 0.039 nan 8.250 nan 0.000 0.475 58 P HA -0.017 nan 4.420 nan 0.000 0.266 58 P C -0.399 176.768 177.300 -0.221 0.000 1.195 58 P CA 0.435 63.457 63.100 -0.130 0.000 0.768 58 P CB 0.624 32.248 31.700 -0.126 0.000 0.838 59 I N 3.446 123.886 120.570 -0.217 0.000 2.437 59 I HA 0.250 4.419 4.170 -0.001 0.000 0.298 59 I C 0.893 176.837 176.117 -0.288 0.000 0.984 59 I CA -0.820 60.363 61.300 -0.196 0.000 1.214 59 I CB 0.884 38.836 38.000 -0.081 0.000 1.365 59 I HN 0.314 nan 8.210 nan 0.000 0.469 60 H N 7.134 126.196 119.070 -0.014 0.000 2.519 60 H HA 0.372 4.928 4.556 -0.001 0.000 0.316 60 H C -0.738 174.503 175.328 -0.145 0.000 1.065 60 H CA -0.406 55.623 56.048 -0.032 0.000 1.264 60 H CB 1.962 31.616 29.762 -0.180 0.000 1.413 60 H HN 0.441 nan 8.280 nan 0.000 0.465 61 M N 4.615 124.292 119.600 0.129 0.000 2.044 61 M HA 0.217 4.696 4.480 -0.001 0.000 0.333 61 M C -1.560 174.914 176.300 0.289 0.000 1.004 61 M CA -0.852 54.513 55.300 0.107 0.000 0.954 61 M CB 0.547 33.222 32.600 0.124 0.000 1.468 61 M HN 0.374 nan 8.290 nan 0.000 0.414 62 Y N 5.505 125.921 120.300 0.193 0.000 2.327 62 Y HA 0.476 5.025 4.550 -0.001 0.000 0.336 62 Y C -0.115 175.872 175.900 0.145 0.000 1.035 62 Y CA -0.936 57.272 58.100 0.181 0.000 1.165 62 Y CB 0.492 39.005 38.460 0.087 0.000 1.181 62 Y HN 0.516 nan 8.280 nan 0.000 0.494 63 I N 3.964 124.729 120.570 0.326 0.000 2.436 63 I HA 0.313 4.483 4.170 -0.001 0.000 0.289 63 I C -0.430 175.775 176.117 0.148 0.000 1.010 63 I CA -0.706 60.713 61.300 0.197 0.000 1.098 63 I CB 1.716 39.816 38.000 0.166 0.000 1.266 63 I HN 0.470 nan 8.210 nan 0.000 0.434 64 N N 4.363 123.128 118.700 0.108 0.000 2.653 64 N HA 0.336 5.076 4.740 -0.001 0.000 0.261 64 N C -1.697 173.849 175.510 0.060 0.000 1.216 64 N CA -0.129 52.968 53.050 0.079 0.000 0.784 64 N CB 1.582 40.111 38.487 0.070 0.000 1.327 64 N HN 0.609 nan 8.380 nan 0.000 0.539 65 S N 2.940 118.672 115.700 0.053 0.000 2.541 65 S HA 0.627 5.097 4.470 -0.001 0.000 0.271 65 S C -2.426 172.193 174.600 0.031 0.000 1.133 65 S CA -1.125 57.099 58.200 0.040 0.000 0.876 65 S CB 1.778 65.002 63.200 0.040 0.000 1.105 65 S HN 0.337 nan 8.310 nan 0.000 0.470 66 P HA 0.317 nan 4.420 nan 0.000 0.251 66 P C 0.822 178.130 177.300 0.014 0.000 1.223 66 P CA 0.823 63.936 63.100 0.021 0.000 0.796 66 P CB 0.038 31.756 31.700 0.030 0.000 1.068 67 G N -1.338 107.477 108.800 0.024 0.000 2.306 67 G HA2 0.342 4.301 3.960 -0.001 0.000 0.262 67 G HA3 0.342 4.301 3.960 -0.001 0.000 0.262 67 G C -0.443 174.481 174.900 0.042 0.000 1.263 67 G CA -0.319 44.803 45.100 0.036 0.000 1.088 67 G HN 0.542 nan 8.290 nan 0.000 0.489 68 G N -2.591 106.240 108.800 0.052 0.000 2.367 68 G HA2 0.558 4.518 3.960 -0.001 0.000 0.272 68 G HA3 0.558 4.518 3.960 -0.001 0.000 0.272 68 G C -0.725 174.198 174.900 0.040 0.000 1.271 68 G CA 0.546 45.671 45.100 0.040 0.000 0.893 68 G HN 1.778 nan 8.290 nan 0.000 0.485 69 V N 1.337 121.267 119.914 0.027 0.000 2.585 69 V HA 0.191 4.311 4.120 -0.001 0.000 0.296 69 V C 1.944 178.052 176.094 0.023 0.000 1.035 69 V CA 0.112 62.425 62.300 0.021 0.000 1.084 69 V CB 1.046 32.877 31.823 0.013 0.000 0.953 69 V HN 0.671 nan 8.190 nan 0.000 0.483 70 V N 4.355 124.281 119.914 0.020 0.000 2.233 70 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 70 V C 2.610 178.712 176.094 0.013 0.000 1.050 70 V CA 2.772 65.083 62.300 0.018 0.000 1.010 70 V CB -1.045 30.784 31.823 0.010 0.000 0.637 70 V HN 1.175 nan 8.190 nan 0.000 0.444 71 T N -0.792 113.767 114.554 0.009 0.000 2.759 71 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 71 T C 1.899 176.609 174.700 0.017 0.000 1.042 71 T CA 1.643 63.749 62.100 0.011 0.000 1.140 71 T CB -0.578 68.294 68.868 0.006 0.000 0.864 71 T HN 0.496 nan 8.240 nan 0.000 0.455 72 A N 1.827 124.656 122.820 0.015 0.000 1.902 72 A HA 0.242 4.561 4.320 -0.001 0.000 0.217 72 A C 2.748 180.348 177.584 0.026 0.000 1.181 72 A CA 1.686 53.733 52.037 0.017 0.000 0.623 72 A CB -1.584 17.424 19.000 0.013 0.000 0.818 72 A HN 0.631 nan 8.150 nan 0.000 0.443 73 G N -0.353 108.464 108.800 0.028 0.000 2.408 73 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.217 73 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.217 73 G C 1.508 176.442 174.900 0.058 0.000 1.150 73 G CA 0.908 46.029 45.100 0.035 0.000 0.776 73 G HN 0.428 nan 8.290 nan 0.000 0.542 74 L N 0.603 121.855 121.223 0.049 0.000 2.201 74 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 74 L C 3.335 180.280 176.870 0.125 0.000 1.105 74 L CA 0.732 55.628 54.840 0.092 0.000 0.775 74 L CB -0.326 41.761 42.059 0.048 0.000 0.913 74 L HN 0.312 nan 8.230 nan 0.000 0.440 75 A N 0.567 123.428 122.820 0.067 0.000 1.898 75 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 75 A C 2.194 179.804 177.584 0.043 0.000 1.181 75 A CA 1.381 53.443 52.037 0.041 0.000 0.620 75 A CB -0.506 18.504 19.000 0.018 0.000 0.819 75 A HN 0.334 nan 8.150 nan 0.000 0.442 76 I N -2.000 118.603 120.570 0.056 0.000 2.252 76 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 76 I C 2.481 178.635 176.117 0.061 0.000 1.102 76 I CA 1.670 62.999 61.300 0.048 0.000 1.385 76 I CB -0.502 37.527 38.000 0.049 0.000 1.064 76 I HN 0.538 nan 8.210 nan 0.000 0.414 77 Y N 2.257 122.543 120.300 -0.025 0.000 2.097 77 Y HA -0.345 4.205 4.550 -0.001 0.000 0.282 77 Y C 2.198 178.095 175.900 -0.004 0.000 1.152 77 Y CA 1.955 60.032 58.100 -0.039 0.000 1.136 77 Y CB -0.438 37.981 38.460 -0.068 0.000 0.975 77 Y HN 0.174 nan 8.280 nan 0.000 0.498 78 D N -0.791 119.579 120.400 -0.049 0.000 2.178 78 D HA -0.147 4.493 4.640 -0.001 0.000 0.201 78 D C 2.103 178.353 176.300 -0.084 0.000 0.980 78 D CA 1.890 55.823 54.000 -0.112 0.000 0.842 78 D CB -0.351 40.462 40.800 0.022 0.000 0.948 78 D HN 0.430 nan 8.370 nan 0.000 0.472 79 T N 0.442 114.968 114.554 -0.046 0.000 2.857 79 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 79 T C 2.110 176.813 174.700 0.005 0.000 1.048 79 T CA 0.672 62.774 62.100 0.003 0.000 1.139 79 T CB -0.046 68.822 68.868 0.000 0.000 0.874 79 T HN 0.149 nan 8.240 nan 0.000 0.455 80 M N 0.817 120.374 119.600 -0.071 0.000 2.159 80 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 80 M C 2.477 178.710 176.300 -0.113 0.000 1.063 80 M CA 1.276 56.524 55.300 -0.086 0.000 1.110 80 M CB -0.241 32.291 32.600 -0.112 0.000 1.374 80 M HN 0.098 nan 8.290 nan 0.000 0.411 81 Q N -1.060 118.620 119.800 -0.200 0.000 2.187 81 Q HA -0.087 4.252 4.340 -0.001 0.000 0.199 81 Q C 1.779 177.752 176.000 -0.045 0.000 0.957 81 Q CA 1.324 57.030 55.803 -0.162 0.000 0.857 81 Q CB -0.645 27.926 28.738 -0.279 0.000 0.929 81 Q HN 0.562 nan 8.270 nan 0.000 0.453 82 Y N 2.377 122.606 120.300 -0.118 0.000 2.070 82 Y HA -0.111 4.439 4.550 -0.000 0.000 0.279 82 Y C 1.378 177.244 175.900 -0.057 0.000 1.134 82 Y CA 0.539 58.596 58.100 -0.072 0.000 1.113 82 Y CB -0.252 38.174 38.460 -0.056 0.000 0.981 82 Y HN 0.100 nan 8.280 nan 0.000 0.487 83 I N -0.237 120.362 120.570 0.048 0.000 3.003 83 I HA -0.116 4.054 4.170 -0.001 0.000 0.294 83 I C 0.709 176.762 176.117 -0.106 0.000 1.237 83 I CA 0.249 61.525 61.300 -0.040 0.000 1.417 83 I CB 0.551 38.563 38.000 0.020 0.000 1.340 83 I HN 0.252 nan 8.210 nan 0.000 0.594 84 L N 2.547 123.701 121.223 -0.115 0.000 2.375 84 L HA 0.091 4.431 4.340 -0.001 0.000 0.215 84 L C 0.747 177.574 176.870 -0.073 0.000 1.108 84 L CA 0.239 55.016 54.840 -0.104 0.000 0.830 84 L CB -0.860 41.136 42.059 -0.106 0.000 0.959 84 L HN 0.702 nan 8.230 nan 0.000 0.457 85 N N 0.983 119.645 118.700 -0.063 0.000 2.353 85 N HA 0.038 4.778 4.740 -0.001 0.000 0.248 85 N C -2.412 173.066 175.510 -0.055 0.000 1.240 85 N CA -0.584 52.431 53.050 -0.057 0.000 0.862 85 N CB -0.132 38.321 38.487 -0.057 0.000 1.086 85 N HN -0.070 nan 8.380 nan 0.000 0.453 86 P HA 0.248 nan 4.420 nan 0.000 0.274 86 P C -0.565 176.700 177.300 -0.060 0.000 1.231 86 P CA 0.053 63.125 63.100 -0.048 0.000 0.790 86 P CB 0.747 32.423 31.700 -0.039 0.000 0.951 87 I N 1.499 122.045 120.570 -0.041 0.000 2.468 87 I HA 0.248 4.418 4.170 -0.001 0.000 0.285 87 I C -0.737 175.385 176.117 0.009 0.000 1.039 87 I CA -0.620 60.660 61.300 -0.033 0.000 1.074 87 I CB 1.491 39.483 38.000 -0.015 0.000 1.228 87 I HN 0.182 nan 8.210 nan 0.000 0.436 88 C N 4.300 123.629 119.300 0.048 0.000 2.303 88 C HA 0.459 4.918 4.460 -0.001 0.000 0.341 88 C C 1.015 176.193 174.990 0.314 0.000 1.244 88 C CA -0.499 58.644 59.018 0.209 0.000 1.765 88 C CB -0.047 27.988 27.740 0.491 0.000 2.379 88 C HN 0.757 nan 8.230 nan 0.000 0.530 89 T N 0.265 114.912 114.554 0.154 0.000 2.875 89 T HA 0.606 4.956 4.350 -0.001 0.000 0.284 89 T C -1.080 173.744 174.700 0.207 0.000 0.995 89 T CA -0.399 61.832 62.100 0.219 0.000 1.060 89 T CB 0.887 69.811 68.868 0.094 0.000 0.967 89 T HN 0.691 nan 8.240 nan 0.000 0.476 90 W N 1.258 122.738 121.300 0.299 0.000 2.715 90 W HA 0.516 5.175 4.660 -0.001 0.000 0.331 90 W C -0.400 176.227 176.519 0.181 0.000 1.031 90 W CA -1.176 56.341 57.345 0.287 0.000 1.237 90 W CB 1.477 31.145 29.460 0.347 0.000 1.378 90 W HN 0.922 nan 8.180 nan 0.000 0.454 91 C N 5.207 124.690 119.300 0.306 0.000 2.349 91 C HA 0.714 5.173 4.460 -0.001 0.000 0.348 91 C C -0.151 174.946 174.990 0.180 0.000 1.223 91 C CA -0.239 58.897 59.018 0.198 0.000 1.746 91 C CB -1.362 26.452 27.740 0.122 0.000 2.360 91 C HN 0.410 nan 8.230 nan 0.000 0.533 92 V N 8.328 128.327 119.914 0.142 0.000 2.409 92 V HA 0.701 4.820 4.120 -0.001 0.000 0.291 92 V C 1.124 177.255 176.094 0.061 0.000 1.020 92 V CA 0.943 63.291 62.300 0.078 0.000 0.848 92 V CB 0.787 32.627 31.823 0.027 0.000 0.990 92 V HN 1.320 nan 8.190 nan 0.000 0.430 93 G N 4.797 113.624 108.800 0.046 0.000 5.452 93 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.310 93 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.310 93 G C 0.140 175.068 174.900 0.047 0.000 1.392 93 G CA 0.865 45.988 45.100 0.039 0.000 0.942 93 G HN 1.195 nan 8.290 nan 0.000 0.776 94 Q N -0.788 119.044 119.800 0.054 0.000 2.435 94 Q HA 0.712 5.052 4.340 -0.001 0.000 0.282 94 Q C -1.137 174.896 176.000 0.055 0.000 1.020 94 Q CA -0.334 55.502 55.803 0.054 0.000 0.820 94 Q CB 1.875 30.645 28.738 0.053 0.000 1.436 94 Q HN 1.940 nan 8.270 nan 0.000 0.395 95 A N 1.159 124.006 122.820 0.045 0.000 2.702 95 A HA 0.802 5.121 4.320 -0.001 0.000 0.305 95 A C -1.068 176.519 177.584 0.004 0.000 1.213 95 A CA 0.037 52.098 52.037 0.040 0.000 0.745 95 A CB 0.796 19.830 19.000 0.056 0.000 1.161 95 A HN 0.890 nan 8.150 nan 0.000 0.445 96 A N 1.423 124.232 122.820 -0.018 0.000 2.356 96 A HA 0.919 5.238 4.320 -0.001 0.000 0.323 96 A C 0.795 178.323 177.584 -0.094 0.000 1.119 96 A CA 0.344 52.323 52.037 -0.097 0.000 0.790 96 A CB 0.624 19.556 19.000 -0.113 0.000 1.273 96 A HN 1.951 nan 8.150 nan 0.000 0.452 97 S N -0.255 115.334 115.700 -0.186 0.000 3.949 97 S HA -0.237 4.232 4.470 -0.001 0.000 0.626 97 S C 1.479 176.127 174.600 0.080 0.000 2.168 97 S CA 1.216 59.375 58.200 -0.068 0.000 4.124 97 S CB -1.002 62.199 63.200 0.001 0.000 0.220 97 S HN 0.883 nan 8.310 nan 0.000 0.750 98 M N 1.565 121.220 119.600 0.092 0.000 2.337 98 M HA -0.076 4.404 4.480 -0.001 0.000 0.261 98 M C 2.298 178.623 176.300 0.041 0.000 1.067 98 M CA 2.055 57.397 55.300 0.070 0.000 1.074 98 M CB -2.206 30.425 32.600 0.052 0.000 1.395 98 M HN 0.775 nan 8.290 nan 0.000 0.431 99 G N -0.258 108.566 108.800 0.040 0.000 2.422 99 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.218 99 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.218 99 G C 1.674 176.600 174.900 0.042 0.000 1.140 99 G CA 1.212 46.335 45.100 0.039 0.000 0.775 99 G HN 0.601 nan 8.290 nan 0.000 0.545 100 S N 0.046 115.780 115.700 0.057 0.000 2.428 100 S HA 0.083 4.552 4.470 -0.001 0.000 0.230 100 S C 2.276 176.915 174.600 0.066 0.000 1.014 100 S CA 0.863 59.114 58.200 0.086 0.000 0.957 100 S CB -0.183 63.082 63.200 0.109 0.000 0.784 100 S HN 0.288 nan 8.310 nan 0.000 0.499 101 L N 0.787 122.000 121.223 -0.018 0.000 2.056 101 L HA 0.092 4.432 4.340 -0.001 0.000 0.207 101 L C 2.382 179.119 176.870 -0.222 0.000 1.078 101 L CA 1.217 55.837 54.840 -0.365 0.000 0.749 101 L CB -0.302 41.492 42.059 -0.442 0.000 0.901 101 L HN 0.329 nan 8.230 nan 0.000 0.433 102 L N -0.752 120.427 121.223 -0.074 0.000 2.083 102 L HA -0.231 4.109 4.340 -0.001 0.000 0.209 102 L C 2.554 179.422 176.870 -0.003 0.000 1.083 102 L CA 0.788 55.625 54.840 -0.005 0.000 0.752 102 L CB -0.650 41.430 42.059 0.035 0.000 0.899 102 L HN 0.352 nan 8.230 nan 0.000 0.433 103 L N 0.643 121.872 121.223 0.009 0.000 2.017 103 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 103 L C 2.599 179.467 176.870 -0.003 0.000 1.073 103 L CA 2.126 56.983 54.840 0.028 0.000 0.745 103 L CB -0.699 41.389 42.059 0.048 0.000 0.894 103 L HN 0.130 nan 8.230 nan 0.000 0.432 104 A N -0.733 122.071 122.820 -0.027 0.000 2.067 104 A HA 0.097 4.417 4.320 -0.001 0.000 0.219 104 A C 2.219 179.758 177.584 -0.074 0.000 1.158 104 A CA 1.154 53.180 52.037 -0.018 0.000 0.661 104 A CB -0.962 18.040 19.000 0.003 0.000 0.801 104 A HN 0.554 nan 8.150 nan 0.000 0.452 105 A N -0.148 122.555 122.820 -0.195 0.000 2.235 105 A HA 0.443 4.762 4.320 -0.001 0.000 0.208 105 A C 1.332 178.916 177.584 0.000 0.000 1.172 105 A CA 0.559 52.434 52.037 -0.269 0.000 0.786 105 A CB -0.957 17.985 19.000 -0.096 0.000 0.804 105 A HN 0.633 nan 8.150 nan 0.000 0.479 106 G N -0.699 108.111 108.800 0.018 0.000 2.606 106 G HA2 0.385 4.344 3.960 -0.001 0.000 0.252 106 G HA3 0.385 4.344 3.960 -0.001 0.000 0.252 106 G C 0.075 174.997 174.900 0.036 0.000 1.206 106 G CA -0.073 45.038 45.100 0.017 0.000 0.861 106 G HN 0.174 nan 8.290 nan 0.000 0.561 107 T N 2.984 117.543 114.554 0.007 0.000 2.908 107 T HA 0.195 4.545 4.350 -0.001 0.000 0.301 107 T C -2.028 172.660 174.700 -0.020 0.000 1.019 107 T CA -0.106 61.995 62.100 0.000 0.000 1.152 107 T CB 0.744 69.604 68.868 -0.014 0.000 0.966 107 T HN 0.233 nan 8.240 nan 0.000 0.540 108 P HA 0.090 nan 4.420 nan 0.000 0.261 108 P C 1.096 178.366 177.300 -0.051 0.000 1.173 108 P CA 1.179 64.261 63.100 -0.029 0.000 0.760 108 P CB 0.121 31.804 31.700 -0.028 0.000 0.783 109 G N 2.892 111.645 108.800 -0.079 0.000 2.253 109 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.251 109 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.251 109 G C 0.553 175.358 174.900 -0.160 0.000 0.998 109 G CA 0.266 45.312 45.100 -0.090 0.000 0.621 109 G HN 0.513 nan 8.290 nan 0.000 0.524 110 M N 0.755 120.237 119.600 -0.197 0.000 2.673 110 M HA 0.344 4.823 4.480 -0.001 0.000 0.334 110 M C 0.607 176.538 176.300 -0.614 0.000 1.211 110 M CA -0.075 55.048 55.300 -0.295 0.000 0.962 110 M CB 0.683 33.258 32.600 -0.042 0.000 1.343 110 M HN 0.081 nan 8.290 nan 0.000 0.511 111 R N 0.819 120.928 120.500 -0.652 0.000 2.229 111 R HA 0.438 4.777 4.340 -0.001 0.000 0.332 111 R C -0.666 175.179 176.300 -0.758 0.000 0.989 111 R CA -0.264 55.518 56.100 -0.530 0.000 0.842 111 R CB 0.904 31.070 30.300 -0.224 0.000 1.119 111 R HN 0.256 nan 8.270 nan 0.000 0.456 112 H N -0.098 118.708 119.070 -0.441 0.000 2.771 112 H HA 0.529 5.084 4.556 -0.001 0.000 0.367 112 H C -0.626 174.557 175.328 -0.241 0.000 1.172 112 H CA -0.931 54.797 56.048 -0.534 0.000 1.186 112 H CB 2.438 31.379 29.762 -1.368 0.000 1.790 112 H HN 0.466 nan 8.280 nan 0.000 0.556 113 S N 1.117 116.830 115.700 0.021 0.000 2.537 113 S HA 0.359 4.828 4.470 -0.001 0.000 0.270 113 S C -1.182 173.501 174.600 0.138 0.000 1.142 113 S CA -0.817 57.448 58.200 0.109 0.000 0.870 113 S CB 0.987 64.224 63.200 0.061 0.000 1.112 113 S HN 0.337 nan 8.310 nan 0.000 0.466 114 L N 3.737 125.054 121.223 0.155 0.000 2.456 114 L HA 0.417 4.756 4.340 -0.001 0.000 0.257 114 L C -1.362 175.542 176.870 0.057 0.000 1.162 114 L CA -1.730 53.178 54.840 0.113 0.000 0.808 114 L CB 0.021 42.130 42.059 0.084 0.000 1.136 114 L HN 0.530 nan 8.230 nan 0.000 0.466 115 P HA -0.113 nan 4.420 nan 0.000 0.217 115 P C 0.564 177.871 177.300 0.011 0.000 1.148 115 P CA 1.367 64.471 63.100 0.008 0.000 0.828 115 P CB 0.288 31.977 31.700 -0.019 0.000 0.783 116 N N -1.893 116.815 118.700 0.013 0.000 2.235 116 N HA 0.123 4.862 4.740 -0.001 0.000 0.231 116 N C -0.057 175.465 175.510 0.020 0.000 1.177 116 N CA 0.117 53.173 53.050 0.011 0.000 0.874 116 N CB 0.427 38.916 38.487 0.003 0.000 1.097 116 N HN 0.090 nan 8.380 nan 0.000 0.518 117 S N 1.274 116.994 115.700 0.032 0.000 2.608 117 S HA 0.316 4.786 4.470 -0.001 0.000 0.261 117 S C 0.650 175.274 174.600 0.040 0.000 1.314 117 S CA -0.364 57.861 58.200 0.042 0.000 0.992 117 S CB 0.999 64.235 63.200 0.059 0.000 0.935 117 S HN 0.425 nan 8.310 nan 0.000 0.564 118 R N -0.360 120.169 120.500 0.049 0.000 2.621 118 R HA 0.723 5.062 4.340 -0.001 0.000 0.284 118 R C -1.847 174.489 176.300 0.059 0.000 0.998 118 R CA -0.707 55.429 56.100 0.060 0.000 0.895 118 R CB 0.584 30.932 30.300 0.079 0.000 1.195 118 R HN 0.388 nan 8.270 nan 0.000 0.450 119 I N 2.852 123.446 120.570 0.040 0.000 2.607 119 I HA 0.550 4.719 4.170 -0.001 0.000 0.305 119 I C -0.168 175.906 176.117 -0.073 0.000 0.995 119 I CA -0.906 60.389 61.300 -0.007 0.000 1.148 119 I CB 2.009 39.998 38.000 -0.018 0.000 1.323 119 I HN 0.641 nan 8.210 nan 0.000 0.461 120 M N 6.582 126.082 119.600 -0.166 0.000 2.365 120 M HA 0.577 5.057 4.480 -0.001 0.000 0.287 120 M C -1.960 174.119 176.300 -0.368 0.000 1.154 120 M CA -0.480 54.597 55.300 -0.373 0.000 0.941 120 M CB 2.178 34.450 32.600 -0.547 0.000 1.704 120 M HN 0.599 nan 8.290 nan 0.000 0.479 121 I N 1.563 121.872 120.570 -0.434 0.000 2.828 121 I HA 0.834 5.003 4.170 -0.001 0.000 0.302 121 I C -1.339 174.604 176.117 -0.291 0.000 1.101 121 I CA -0.585 60.486 61.300 -0.380 0.000 1.031 121 I CB 2.727 40.424 38.000 -0.504 0.000 1.231 121 I HN 0.925 nan 8.210 nan 0.000 0.427 122 H N 1.665 120.607 119.070 -0.214 0.000 2.984 122 H HA 0.284 4.840 4.556 -0.001 0.000 0.298 122 H C -1.842 173.474 175.328 -0.020 0.000 1.378 122 H CA -1.258 54.711 56.048 -0.131 0.000 1.241 122 H CB 1.049 30.735 29.762 -0.128 0.000 1.894 122 H HN 0.838 nan 8.280 nan 0.000 0.511 123 Q N 1.541 121.401 119.800 0.101 0.000 2.524 123 Q HA 0.366 4.705 4.340 -0.001 0.000 0.246 123 Q C -2.315 173.605 176.000 -0.132 0.000 1.063 123 Q CA -1.662 54.184 55.803 0.071 0.000 0.945 123 Q CB 0.285 29.061 28.738 0.063 0.000 1.292 123 Q HN 0.416 nan 8.270 nan 0.000 0.518 124 P HA 0.091 nan 4.420 nan 0.000 0.274 124 P C -0.893 176.318 177.300 -0.149 0.000 1.237 124 P CA -0.292 62.739 63.100 -0.116 0.000 0.793 124 P CB 1.355 33.017 31.700 -0.063 0.000 0.977 125 S N -0.658 114.960 115.700 -0.137 0.000 2.677 125 S HA 0.890 5.359 4.470 -0.001 0.000 0.304 125 S C 0.152 174.713 174.600 -0.065 0.000 1.108 125 S CA -0.129 58.006 58.200 -0.109 0.000 0.944 125 S CB 1.846 64.973 63.200 -0.122 0.000 1.127 125 S HN 0.893 nan 8.310 nan 0.000 0.511 126 G N -0.520 108.250 108.800 -0.050 0.000 2.441 126 G HA2 0.574 4.533 3.960 -0.001 0.000 0.225 126 G HA3 0.574 4.533 3.960 -0.001 0.000 0.225 126 G C -0.932 173.951 174.900 -0.028 0.000 1.200 126 G CA 0.014 45.094 45.100 -0.034 0.000 0.947 126 G HN 1.112 nan 8.290 nan 0.000 0.484 127 G N -1.272 107.514 108.800 -0.024 0.000 2.742 127 G HA2 0.803 4.763 3.960 -0.001 0.000 0.296 127 G HA3 0.803 4.763 3.960 -0.001 0.000 0.296 127 G C -0.965 173.924 174.900 -0.018 0.000 1.436 127 G CA 0.691 45.779 45.100 -0.020 0.000 0.928 127 G HN 1.779 nan 8.290 nan 0.000 0.520 128 A N 1.353 124.163 122.820 -0.017 0.000 2.342 128 A HA 0.977 5.297 4.320 -0.001 0.000 0.323 128 A C -0.123 177.453 177.584 -0.012 0.000 1.125 128 A CA -0.742 51.286 52.037 -0.015 0.000 0.785 128 A CB 1.790 20.780 19.000 -0.016 0.000 1.221 128 A HN 0.956 nan 8.150 nan 0.000 0.463 129 R N 1.212 121.706 120.500 -0.010 0.000 2.643 129 R HA 0.606 4.946 4.340 -0.001 0.000 0.269 129 R C 0.009 176.304 176.300 -0.008 0.000 1.037 129 R CA 0.484 56.579 56.100 -0.009 0.000 0.894 129 R CB 1.813 32.108 30.300 -0.008 0.000 1.238 129 R HN 2.302 nan 8.270 nan 0.000 0.459 130 G N 1.743 110.539 108.800 -0.007 0.000 2.342 130 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.220 130 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.220 130 G C -1.315 173.581 174.900 -0.006 0.000 1.243 130 G CA -0.776 44.321 45.100 -0.006 0.000 1.083 130 G HN 0.579 nan 8.290 nan 0.000 0.500 131 Q N 0.015 119.812 119.800 -0.005 0.000 2.454 131 Q HA 0.462 4.802 4.340 -0.001 0.000 0.247 131 Q C 1.882 177.879 176.000 -0.006 0.000 1.028 131 Q CA 0.224 56.024 55.803 -0.005 0.000 0.910 131 Q CB 0.964 29.699 28.738 -0.005 0.000 1.276 131 Q HN 1.257 nan 8.270 nan 0.000 0.489 132 A N 1.766 124.583 122.820 -0.006 0.000 1.927 132 A HA -0.242 4.078 4.320 -0.001 0.000 0.220 132 A C 2.073 179.653 177.584 -0.007 0.000 1.185 132 A CA 2.444 54.478 52.037 -0.006 0.000 0.639 132 A CB -0.986 18.011 19.000 -0.005 0.000 0.820 132 A HN 0.862 nan 8.150 nan 0.000 0.451 133 T N 0.250 114.801 114.554 -0.006 0.000 2.699 133 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 133 T C 1.484 176.180 174.700 -0.007 0.000 1.036 133 T CA 1.644 63.740 62.100 -0.006 0.000 1.147 133 T CB -0.444 68.421 68.868 -0.005 0.000 0.862 133 T HN 0.544 nan 8.240 nan 0.000 0.446 134 D N 0.712 121.108 120.400 -0.007 0.000 2.149 134 D HA 0.043 4.682 4.640 -0.001 0.000 0.201 134 D C 2.128 178.423 176.300 -0.010 0.000 0.972 134 D CA 0.648 54.643 54.000 -0.008 0.000 0.835 134 D CB -0.231 40.564 40.800 -0.007 0.000 0.966 134 D HN 0.379 nan 8.370 nan 0.000 0.476 135 I N 1.422 121.987 120.570 -0.009 0.000 2.226 135 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 135 I C 2.551 178.661 176.117 -0.012 0.000 1.100 135 I CA 0.866 62.160 61.300 -0.011 0.000 1.374 135 I CB -0.198 37.796 38.000 -0.010 0.000 1.057 135 I HN -0.085 nan 8.210 nan 0.000 0.413 136 A N 1.072 123.885 122.820 -0.011 0.000 1.902 136 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 136 A C 2.290 179.866 177.584 -0.013 0.000 1.181 136 A CA 1.408 53.438 52.037 -0.012 0.000 0.623 136 A CB -0.769 18.225 19.000 -0.010 0.000 0.818 136 A HN 0.356 nan 8.150 nan 0.000 0.443 137 I N -0.422 120.141 120.570 -0.012 0.000 2.208 137 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 137 I C 2.665 178.773 176.117 -0.015 0.000 1.097 137 I CA 1.248 62.540 61.300 -0.012 0.000 1.363 137 I CB -0.257 37.737 38.000 -0.010 0.000 1.051 137 I HN 0.327 nan 8.210 nan 0.000 0.413 138 Q N 0.417 120.208 119.800 -0.015 0.000 2.119 138 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 138 Q C 2.429 178.415 176.000 -0.023 0.000 0.972 138 Q CA 1.695 57.487 55.803 -0.018 0.000 0.847 138 Q CB -0.527 28.201 28.738 -0.017 0.000 0.903 138 Q HN 0.562 nan 8.270 nan 0.000 0.433 139 A N 1.260 124.067 122.820 -0.022 0.000 1.898 139 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 139 A C 2.063 179.629 177.584 -0.030 0.000 1.181 139 A CA 1.651 53.672 52.037 -0.027 0.000 0.620 139 A CB -0.537 18.450 19.000 -0.023 0.000 0.819 139 A HN 0.459 nan 8.150 nan 0.000 0.442 140 E N -0.400 119.785 120.200 -0.025 0.000 2.085 140 E HA -0.284 4.066 4.350 -0.001 0.000 0.194 140 E C 1.964 178.546 176.600 -0.030 0.000 0.994 140 E CA 1.613 57.998 56.400 -0.026 0.000 0.801 140 E CB -0.121 29.567 29.700 -0.019 0.000 0.743 140 E HN 0.569 nan 8.360 nan 0.000 0.453 141 E N 0.932 121.116 120.200 -0.028 0.000 2.072 141 E HA -0.146 4.204 4.350 -0.001 0.000 0.191 141 E C 1.984 178.560 176.600 -0.039 0.000 0.985 141 E CA 1.096 57.478 56.400 -0.029 0.000 0.801 141 E CB -0.365 29.322 29.700 -0.023 0.000 0.750 141 E HN 0.443 nan 8.360 nan 0.000 0.452 142 I N -0.434 120.109 120.570 -0.044 0.000 2.439 142 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 142 I C 1.565 177.634 176.117 -0.080 0.000 1.139 142 I CA 0.666 61.932 61.300 -0.057 0.000 1.438 142 I CB 0.034 38.001 38.000 -0.054 0.000 1.085 142 I HN 0.176 nan 8.210 nan 0.000 0.427 143 M N 0.257 119.813 119.600 -0.074 0.000 2.159 143 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 143 M C 2.107 178.346 176.300 -0.102 0.000 1.063 143 M CA 1.638 56.882 55.300 -0.093 0.000 1.110 143 M CB -1.102 31.459 32.600 -0.066 0.000 1.374 143 M HN 0.150 nan 8.290 nan 0.000 0.411 144 K N 0.077 120.434 120.400 -0.071 0.000 2.057 144 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 144 K C 2.073 178.629 176.600 -0.074 0.000 1.050 144 K CA 0.950 57.200 56.287 -0.061 0.000 0.935 144 K CB -0.224 32.254 32.500 -0.037 0.000 0.715 144 K HN 0.267 nan 8.250 nan 0.000 0.439 145 L N 1.227 122.406 121.223 -0.074 0.000 2.079 145 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 145 L C 2.603 179.403 176.870 -0.118 0.000 1.081 145 L CA 1.301 56.098 54.840 -0.071 0.000 0.752 145 L CB -0.372 41.654 42.059 -0.056 0.000 0.896 145 L HN 0.203 nan 8.230 nan 0.000 0.433 146 K N 0.757 121.039 120.400 -0.196 0.000 2.002 146 K HA -0.214 4.106 4.320 -0.001 0.000 0.209 146 K C 2.113 178.390 176.600 -0.538 0.000 1.048 146 K CA 1.567 57.610 56.287 -0.407 0.000 0.930 146 K CB 0.039 32.271 32.500 -0.446 0.000 0.714 146 K HN 0.183 nan 8.250 nan 0.000 0.438 147 K N 0.426 120.632 120.400 -0.323 0.000 2.147 147 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 147 K C 2.351 178.934 176.600 -0.029 0.000 1.049 147 K CA 1.448 57.637 56.287 -0.163 0.000 0.936 147 K CB -0.063 32.392 32.500 -0.076 0.000 0.722 147 K HN 0.331 nan 8.250 nan 0.000 0.446 148 Q N 1.166 120.942 119.800 -0.040 0.000 2.046 148 Q HA -0.132 4.207 4.340 -0.001 0.000 0.200 148 Q C 2.099 178.121 176.000 0.037 0.000 0.975 148 Q CA 1.158 56.963 55.803 0.004 0.000 0.836 148 Q CB 0.024 28.754 28.738 -0.013 0.000 0.896 148 Q HN 0.289 nan 8.270 nan 0.000 0.428 149 L N -0.280 120.971 121.223 0.046 0.000 2.056 149 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 149 L C 2.398 179.504 176.870 0.394 0.000 1.078 149 L CA 0.909 55.843 54.840 0.155 0.000 0.749 149 L CB -0.576 41.600 42.059 0.195 0.000 0.901 149 L HN 0.294 nan 8.230 nan 0.000 0.433 150 Y N 0.472 120.857 120.300 0.141 0.000 2.165 150 Y HA -0.241 4.308 4.550 -0.000 0.000 0.286 150 Y C 2.395 178.381 175.900 0.143 0.000 1.155 150 Y CA 1.103 59.292 58.100 0.147 0.000 1.164 150 Y CB -1.176 37.326 38.460 0.071 0.000 0.978 150 Y HN 0.333 nan 8.280 nan 0.000 0.513 151 N N -0.246 118.607 118.700 0.256 0.000 2.244 151 N HA -0.122 4.618 4.740 -0.001 0.000 0.183 151 N C 1.725 177.316 175.510 0.135 0.000 1.016 151 N CA 0.957 54.102 53.050 0.157 0.000 0.866 151 N CB -0.191 38.359 38.487 0.105 0.000 0.980 151 N HN 0.246 nan 8.380 nan 0.000 0.430 152 I N -0.235 120.394 120.570 0.098 0.000 2.286 152 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 152 I C 1.471 177.632 176.117 0.074 0.000 1.104 152 I CA 1.084 62.389 61.300 0.008 0.000 1.397 152 I CB -0.268 37.543 38.000 -0.315 0.000 1.072 152 I HN 0.157 nan 8.210 nan 0.000 0.417 153 Y N 0.927 121.269 120.300 0.071 0.000 2.224 153 Y HA -0.244 4.305 4.550 -0.002 0.000 0.289 153 Y C 2.682 178.641 175.900 0.099 0.000 1.146 153 Y CA 1.423 59.580 58.100 0.095 0.000 1.182 153 Y CB -0.509 38.007 38.460 0.092 0.000 0.983 153 Y HN 0.124 nan 8.280 nan 0.000 0.524 154 A N 0.285 123.240 122.820 0.226 0.000 1.865 154 A HA -0.276 4.043 4.320 -0.001 0.000 0.217 154 A C 2.234 179.862 177.584 0.074 0.000 1.191 154 A CA 2.067 54.168 52.037 0.107 0.000 0.623 154 A CB -0.744 18.305 19.000 0.082 0.000 0.826 154 A HN 0.423 nan 8.150 nan 0.000 0.444 155 K N -1.267 119.186 120.400 0.088 0.000 2.020 155 K HA -0.267 4.053 4.320 -0.001 0.000 0.212 155 K C 1.894 178.457 176.600 -0.062 0.000 1.050 155 K CA 2.145 58.437 56.287 0.009 0.000 0.929 155 K CB -0.308 32.202 32.500 0.016 0.000 0.714 155 K HN 0.661 nan 8.250 nan 0.000 0.443 156 H N -1.100 117.990 119.070 0.034 0.000 2.502 156 H HA -0.016 4.540 4.556 -0.000 0.000 0.283 156 H C 1.948 177.289 175.328 0.022 0.000 1.015 156 H CA 1.699 57.764 56.048 0.029 0.000 1.298 156 H CB 0.236 30.016 29.762 0.031 0.000 1.411 156 H HN 0.471 nan 8.280 nan 0.000 0.556 157 T N -2.652 111.978 114.554 0.128 0.000 3.037 157 T HA 0.073 4.422 4.350 -0.001 0.000 0.252 157 T C 0.830 175.486 174.700 -0.073 0.000 1.073 157 T CA -0.043 62.078 62.100 0.035 0.000 1.091 157 T CB 0.337 69.219 68.868 0.023 0.000 0.935 157 T HN 0.071 nan 8.240 nan 0.000 0.488 158 K N 0.104 120.469 120.400 -0.058 0.000 3.446 158 K HA -0.108 4.212 4.320 -0.001 0.000 0.312 158 K C -0.335 176.191 176.600 -0.124 0.000 1.329 158 K CA 0.625 56.864 56.287 -0.080 0.000 0.935 158 K CB -1.915 30.539 32.500 -0.077 0.000 1.281 158 K HN 0.505 nan 8.250 nan 0.000 0.457 159 Q N 0.775 120.467 119.800 -0.180 0.000 2.306 159 Q HA 0.304 4.644 4.340 -0.001 0.000 0.241 159 Q C 0.880 176.805 176.000 -0.125 0.000 0.948 159 Q CA 0.053 55.713 55.803 -0.240 0.000 0.886 159 Q CB 1.292 29.755 28.738 -0.457 0.000 1.227 159 Q HN 0.355 nan 8.270 nan 0.000 0.457 160 S N 0.238 115.875 115.700 -0.105 0.000 2.600 160 S HA 0.104 4.574 4.470 -0.001 0.000 0.265 160 S C 1.072 175.646 174.600 -0.042 0.000 1.325 160 S CA -0.585 57.582 58.200 -0.055 0.000 1.002 160 S CB 0.519 63.693 63.200 -0.044 0.000 0.921 160 S HN 0.548 nan 8.310 nan 0.000 0.554 161 L N 1.053 122.270 121.223 -0.010 0.000 2.141 161 L HA -0.031 4.309 4.340 -0.001 0.000 0.209 161 L C 2.898 179.761 176.870 -0.011 0.000 1.094 161 L CA 1.826 56.671 54.840 0.009 0.000 0.763 161 L CB -0.997 41.092 42.059 0.050 0.000 0.908 161 L HN 0.981 nan 8.230 nan 0.000 0.437 162 Q N -1.223 118.572 119.800 -0.009 0.000 2.084 162 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 162 Q C 2.102 178.086 176.000 -0.026 0.000 0.978 162 Q CA 2.033 57.831 55.803 -0.009 0.000 0.844 162 Q CB 0.026 28.762 28.738 -0.004 0.000 0.898 162 Q HN 0.410 nan 8.270 nan 0.000 0.426 163 V N 0.951 120.844 119.914 -0.035 0.000 2.295 163 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 163 V C 2.287 178.376 176.094 -0.009 0.000 1.049 163 V CA 1.775 64.063 62.300 -0.020 0.000 1.024 163 V CB -0.498 31.287 31.823 -0.063 0.000 0.648 163 V HN 0.399 nan 8.190 nan 0.000 0.447 164 I N -0.150 120.379 120.570 -0.068 0.000 2.179 164 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 164 I C 2.574 178.433 176.117 -0.430 0.000 1.088 164 I CA 1.759 62.949 61.300 -0.184 0.000 1.357 164 I CB -0.432 37.421 38.000 -0.245 0.000 1.051 164 I HN 0.360 nan 8.210 nan 0.000 0.409 165 E N 0.121 120.101 120.200 -0.367 0.000 2.085 165 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 165 E C 2.279 178.811 176.600 -0.113 0.000 0.994 165 E CA 1.697 57.948 56.400 -0.247 0.000 0.801 165 E CB -0.116 29.600 29.700 0.027 0.000 0.743 165 E HN 0.315 nan 8.360 nan 0.000 0.453 166 S N -0.202 115.452 115.700 -0.076 0.000 2.387 166 S HA -0.056 4.414 4.470 -0.001 0.000 0.226 166 S C 1.991 176.557 174.600 -0.056 0.000 1.026 166 S CA 0.952 59.130 58.200 -0.037 0.000 0.972 166 S CB -0.059 63.133 63.200 -0.012 0.000 0.814 166 S HN 0.317 nan 8.310 nan 0.000 0.477 167 A N 0.707 123.478 122.820 -0.081 0.000 2.066 167 A HA 0.251 4.571 4.320 -0.001 0.000 0.218 167 A C 1.980 179.455 177.584 -0.182 0.000 1.157 167 A CA 0.950 52.914 52.037 -0.121 0.000 0.670 167 A CB -0.360 18.570 19.000 -0.117 0.000 0.804 167 A HN 0.629 nan 8.150 nan 0.000 0.453 168 M N -1.408 118.068 119.600 -0.205 0.000 2.371 168 M HA 0.106 4.586 4.480 -0.001 0.000 0.246 168 M C 1.511 177.811 176.300 -0.000 0.000 1.103 168 M CA 0.225 55.435 55.300 -0.150 0.000 1.010 168 M CB 0.485 32.930 32.600 -0.259 0.000 1.457 168 M HN 0.356 nan 8.290 nan 0.000 0.486 169 E N 1.472 121.674 120.200 0.003 0.000 2.118 169 E HA -0.058 4.291 4.350 -0.001 0.000 0.195 169 E C 0.463 177.074 176.600 0.018 0.000 0.992 169 E CA 1.250 57.674 56.400 0.040 0.000 0.804 169 E CB 0.455 30.171 29.700 0.026 0.000 0.741 169 E HN 0.170 nan 8.360 nan 0.000 0.458 170 R N 0.189 120.690 120.500 0.002 0.000 2.930 170 R HA 0.282 4.621 4.340 -0.001 0.000 0.257 170 R C -0.901 175.399 176.300 0.000 0.000 1.107 170 R CA -0.873 55.232 56.100 0.009 0.000 0.999 170 R CB 0.134 30.440 30.300 0.010 0.000 1.209 170 R HN -0.035 nan 8.270 nan 0.000 0.486 171 D N 1.480 121.889 120.400 0.015 0.000 2.487 171 D HA 0.030 4.670 4.640 -0.001 0.000 0.243 171 D C 0.026 176.212 176.300 -0.190 0.000 1.154 171 D CA 0.594 54.536 54.000 -0.096 0.000 0.876 171 D CB 0.462 41.218 40.800 -0.073 0.000 1.161 171 D HN 0.057 nan 8.370 nan 0.000 0.478 172 R N 2.908 123.204 120.500 -0.341 0.000 2.371 172 R HA 0.250 4.590 4.340 -0.001 0.000 0.312 172 R C -1.743 174.332 176.300 -0.375 0.000 0.980 172 R CA -0.676 55.257 56.100 -0.278 0.000 0.867 172 R CB -0.217 29.918 30.300 -0.276 0.000 1.163 172 R HN 0.285 nan 8.270 nan 0.000 0.492 173 Y N 4.154 124.381 120.300 -0.123 0.000 2.304 173 Y HA 0.481 5.030 4.550 -0.001 0.000 0.328 173 Y C 0.532 176.364 175.900 -0.113 0.000 1.123 173 Y CA -0.217 57.817 58.100 -0.110 0.000 1.218 173 Y CB 1.411 39.827 38.460 -0.074 0.000 1.207 173 Y HN 0.317 nan 8.280 nan 0.000 0.495 174 M N 2.156 121.777 119.600 0.034 0.000 2.457 174 M HA 0.373 4.853 4.480 -0.001 0.000 0.300 174 M C -0.454 175.860 176.300 0.023 0.000 1.141 174 M CA -0.847 54.448 55.300 -0.008 0.000 0.901 174 M CB 2.386 34.933 32.600 -0.088 0.000 1.687 174 M HN 0.708 nan 8.290 nan 0.000 0.449 175 S N 1.107 116.819 115.700 0.021 0.000 2.645 175 S HA 0.431 4.901 4.470 -0.001 0.000 0.266 175 S C -2.304 172.310 174.600 0.024 0.000 1.258 175 S CA -1.065 57.149 58.200 0.023 0.000 0.990 175 S CB 0.628 63.839 63.200 0.018 0.000 0.967 175 S HN 0.429 nan 8.310 nan 0.000 0.556 176 P HA -0.101 nan 4.420 nan 0.000 0.215 176 P C 1.499 178.817 177.300 0.028 0.000 1.157 176 P CA 1.152 64.269 63.100 0.029 0.000 0.874 176 P CB -0.045 31.672 31.700 0.029 0.000 0.790 177 M N -0.817 118.798 119.600 0.026 0.000 2.159 177 M HA -0.144 4.336 4.480 -0.001 0.000 0.263 177 M C 1.789 178.112 176.300 0.039 0.000 1.063 177 M CA 1.747 57.064 55.300 0.028 0.000 1.110 177 M CB -1.054 31.559 32.600 0.022 0.000 1.374 177 M HN -0.082 nan 8.290 nan 0.000 0.411 178 E N -0.973 119.250 120.200 0.038 0.000 2.150 178 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 178 E C 1.918 178.566 176.600 0.080 0.000 0.985 178 E CA 1.064 57.494 56.400 0.050 0.000 0.814 178 E CB -0.177 29.538 29.700 0.026 0.000 0.752 178 E HN 0.561 nan 8.360 nan 0.000 0.466 179 A N 0.956 123.812 122.820 0.060 0.000 1.968 179 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 179 A C 2.080 179.737 177.584 0.122 0.000 1.169 179 A CA 1.131 53.220 52.037 0.086 0.000 0.638 179 A CB -0.294 18.734 19.000 0.046 0.000 0.812 179 A HN 0.182 nan 8.150 nan 0.000 0.446 180 Q N -0.372 119.473 119.800 0.075 0.000 2.046 180 Q HA -0.220 4.119 4.340 -0.001 0.000 0.200 180 Q C 2.064 178.104 176.000 0.066 0.000 0.975 180 Q CA 1.751 57.585 55.803 0.052 0.000 0.836 180 Q CB -0.165 28.588 28.738 0.025 0.000 0.896 180 Q HN 0.799 nan 8.270 nan 0.000 0.428 181 E N -0.560 119.687 120.200 0.077 0.000 2.110 181 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 181 E C 1.625 178.282 176.600 0.095 0.000 0.988 181 E CA 1.036 57.478 56.400 0.071 0.000 0.804 181 E CB -0.201 29.543 29.700 0.073 0.000 0.745 181 E HN 0.395 nan 8.360 nan 0.000 0.458 182 F N -0.160 119.788 119.950 -0.003 0.000 2.407 182 F HA 0.086 4.612 4.527 -0.000 0.000 0.299 182 F C 1.405 177.210 175.800 0.010 0.000 1.097 182 F CA 1.618 59.617 58.000 -0.003 0.000 1.422 182 F CB 0.418 39.414 39.000 -0.008 0.000 1.067 182 F HN 0.210 nan 8.300 nan 0.000 0.539 183 G N -0.224 108.643 108.800 0.111 0.000 2.144 183 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.218 183 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.218 183 G C 0.916 175.897 174.900 0.134 0.000 0.988 183 G CA 0.251 45.381 45.100 0.051 0.000 0.659 183 G HN 0.283 nan 8.290 nan 0.000 0.522 184 I N -0.225 120.473 120.570 0.213 0.000 2.500 184 I HA 0.210 4.380 4.170 -0.001 0.000 0.252 184 I C 1.295 177.462 176.117 0.084 0.000 1.142 184 I CA 1.610 63.024 61.300 0.189 0.000 1.451 184 I CB -0.811 37.305 38.000 0.193 0.000 1.093 184 I HN 0.486 nan 8.210 nan 0.000 0.430 185 L N -3.544 117.707 121.223 0.047 0.000 2.479 185 L HA 0.579 4.918 4.340 -0.001 0.000 0.255 185 L C -0.029 176.810 176.870 -0.051 0.000 1.026 185 L CA -0.555 54.268 54.840 -0.028 0.000 0.842 185 L CB 1.072 43.108 42.059 -0.039 0.000 1.444 185 L HN -0.270 nan 8.230 nan 0.000 0.409 186 D N -0.411 119.913 120.400 -0.127 0.000 2.394 186 D HA 0.151 4.791 4.640 -0.001 0.000 0.226 186 D C -0.218 176.025 176.300 -0.095 0.000 0.990 186 D CA 0.862 54.794 54.000 -0.114 0.000 0.902 186 D CB 0.662 41.370 40.800 -0.154 0.000 1.038 186 D HN 0.539 nan 8.370 nan 0.000 0.499 187 K N 0.586 120.906 120.400 -0.133 0.000 2.422 187 K HA 0.562 4.882 4.320 -0.001 0.000 0.251 187 K C -1.147 175.446 176.600 -0.012 0.000 0.933 187 K CA -0.642 55.621 56.287 -0.039 0.000 0.798 187 K CB 3.656 36.181 32.500 0.043 0.000 1.238 187 K HN -0.288 nan 8.250 nan 0.000 0.428 188 V N 4.188 124.111 119.914 0.015 0.000 2.304 188 V HA 0.270 4.390 4.120 -0.001 0.000 0.278 188 V C -1.036 175.082 176.094 0.039 0.000 1.018 188 V CA -0.773 61.543 62.300 0.027 0.000 0.814 188 V CB 0.604 32.439 31.823 0.021 0.000 1.021 188 V HN 0.515 nan 8.190 nan 0.000 0.440 189 L N 4.738 126.001 121.223 0.066 0.000 2.322 189 L HA 0.498 4.837 4.340 -0.001 0.000 0.279 189 L C 0.920 177.807 176.870 0.027 0.000 1.036 189 L CA 0.317 55.203 54.840 0.076 0.000 0.807 189 L CB 1.736 43.886 42.059 0.152 0.000 1.226 189 L HN 0.343 nan 8.230 nan 0.000 0.433 190 V N 0.537 120.414 119.914 -0.063 0.000 2.581 190 V HA 0.154 4.274 4.120 -0.001 0.000 0.240 190 V C 0.319 176.154 176.094 -0.431 0.000 1.054 190 V CA 0.641 62.778 62.300 -0.271 0.000 1.076 190 V CB -0.244 31.356 31.823 -0.372 0.000 0.748 190 V HN 0.657 nan 8.190 nan 0.000 0.474 191 H N 0.047 119.150 119.070 0.055 0.000 2.797 191 H HA 0.524 5.080 4.556 -0.001 0.000 0.372 191 H C -2.088 173.274 175.328 0.056 0.000 1.168 191 H CA -1.644 54.428 56.048 0.040 0.000 1.163 191 H CB 1.133 30.911 29.762 0.026 0.000 1.778 191 H HN 0.196 nan 8.280 nan 0.000 0.551 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.168 63.100 0.113 0.000 0.800 192 P CB 0.000 31.729 31.700 0.049 0.000 0.726