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 2pju_1_C DATA FIRST_RESID 11 DATA SEQUENCE KPVIWTVSVT RLFELFRDIS LEFDHLANIT PIQLGFEKAV TYIRKKLANE DATA SEQUENCE RCDAIIAAGS NGAYLKSRLS VPVILIKPSG YDVLQFLAKA GKLTSSIGVV DATA SEQUENCE TYQETIPALV AFQKTFNLRL DQRSYITEED ARGQINELKA NGTEAVVGAG DATA SEQUENCE LITDLAEEAG MTGIFIYSAA TVRQAFSDAL DMTRMSLR 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.581 176.600 -0.032 0.000 0.988 11 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 11 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 12 P HA 0.039 nan 4.420 nan 0.000 0.266 12 P C -0.509 176.753 177.300 -0.063 0.000 1.195 12 P CA -0.402 62.654 63.100 -0.074 0.000 0.768 12 P CB 0.582 32.222 31.700 -0.100 0.000 0.838 13 V N 4.941 124.804 119.914 -0.086 0.000 2.385 13 V HA 0.221 4.341 4.120 -0.000 0.000 0.269 13 V C 0.471 176.468 176.094 -0.160 0.000 1.043 13 V CA -0.201 62.056 62.300 -0.070 0.000 0.906 13 V CB 0.383 32.164 31.823 -0.070 0.000 0.995 13 V HN 0.372 nan 8.190 nan 0.000 0.467 14 I N 4.564 125.098 120.570 -0.060 0.000 2.436 14 I HA 0.427 4.597 4.170 -0.000 0.000 0.289 14 I C -0.853 175.360 176.117 0.160 0.000 1.010 14 I CA -0.611 60.629 61.300 -0.100 0.000 1.098 14 I CB 1.944 39.854 38.000 -0.150 0.000 1.266 14 I HN 0.565 nan 8.210 nan 0.000 0.434 15 W N 4.709 125.968 121.300 -0.069 0.000 2.433 15 W HA 0.474 5.134 4.660 -0.000 0.000 0.315 15 W C 0.487 176.983 176.519 -0.038 0.000 1.087 15 W CA -1.037 56.296 57.345 -0.019 0.000 1.205 15 W CB 1.126 30.598 29.460 0.021 0.000 1.288 15 W HN 0.425 nan 8.180 nan 0.000 0.504 16 T N -0.291 114.403 114.554 0.233 0.000 2.824 16 T HA 0.727 5.077 4.350 -0.000 0.000 0.280 16 T C -0.891 174.013 174.700 0.340 0.000 0.995 16 T CA -0.696 61.517 62.100 0.188 0.000 1.009 16 T CB 1.752 70.704 68.868 0.140 0.000 0.955 16 T HN 0.105 nan 8.240 nan 0.000 0.452 17 V N 3.516 123.656 119.914 0.377 0.000 2.443 17 V HA 0.811 4.931 4.120 -0.000 0.000 0.293 17 V C -0.202 176.041 176.094 0.249 0.000 1.021 17 V CA -0.533 61.935 62.300 0.280 0.000 0.848 17 V CB 1.028 32.960 31.823 0.182 0.000 0.998 17 V HN 1.371 nan 8.190 nan 0.000 0.424 18 S N 3.551 119.366 115.700 0.192 0.000 2.615 18 S HA 0.861 5.331 4.470 -0.000 0.000 0.268 18 S C -1.029 173.635 174.600 0.107 0.000 1.146 18 S CA -0.433 57.791 58.200 0.040 0.000 0.818 18 S CB 1.860 64.895 63.200 -0.275 0.000 1.111 18 S HN 1.622 nan 8.310 nan 0.000 0.465 19 V N -2.192 117.743 119.914 0.035 0.000 3.102 19 V HA 0.918 5.038 4.120 -0.000 0.000 0.312 19 V C 0.898 177.004 176.094 0.020 0.000 1.135 19 V CA 0.259 62.559 62.300 -0.001 0.000 1.022 19 V CB 0.452 32.258 31.823 -0.028 0.000 1.056 19 V HN 2.020 nan 8.190 nan 0.000 0.436 20 T N 1.183 115.720 114.554 -0.028 0.000 13.962 20 T HA -0.376 3.974 4.350 -0.000 0.000 0.419 20 T C 1.547 176.223 174.700 -0.042 0.000 1.441 20 T CA 2.874 64.950 62.100 -0.040 0.000 2.338 20 T CB -1.180 67.649 68.868 -0.065 0.000 2.769 20 T HN 1.034 nan 8.240 nan 0.000 0.367 21 R N 0.368 120.747 120.500 -0.203 0.000 2.066 21 R HA 0.065 4.405 4.340 -0.000 0.000 0.232 21 R C 2.562 178.662 176.300 -0.334 0.000 1.131 21 R CA 1.697 57.534 56.100 -0.438 0.000 0.955 21 R CB -0.596 29.045 30.300 -1.098 0.000 0.851 21 R HN 0.484 nan 8.270 nan 0.000 0.432 22 L N 0.538 121.643 121.223 -0.198 0.000 2.079 22 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 22 L C 1.986 178.642 176.870 -0.357 0.000 1.081 22 L CA 1.535 56.266 54.840 -0.182 0.000 0.752 22 L CB -0.597 41.326 42.059 -0.227 0.000 0.896 22 L HN 0.074 nan 8.230 nan 0.000 0.433 23 F N 0.371 120.146 119.950 -0.292 0.000 2.126 23 F HA -0.221 4.306 4.527 -0.000 0.000 0.299 23 F C 2.298 178.076 175.800 -0.037 0.000 1.096 23 F CA 1.912 59.823 58.000 -0.147 0.000 1.255 23 F CB -0.130 38.820 39.000 -0.083 0.000 0.997 23 F HN 0.213 nan 8.300 nan 0.000 0.479 24 E N 0.083 120.266 120.200 -0.028 0.000 2.072 24 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 24 E C 2.254 178.793 176.600 -0.102 0.000 0.985 24 E CA 0.919 57.282 56.400 -0.062 0.000 0.801 24 E CB -0.662 29.043 29.700 0.008 0.000 0.750 24 E HN 0.350 nan 8.360 nan 0.000 0.452 25 L N 0.578 121.767 121.223 -0.056 0.000 2.017 25 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 25 L C 2.268 179.165 176.870 0.045 0.000 1.073 25 L CA 1.434 56.283 54.840 0.015 0.000 0.745 25 L CB -0.938 41.179 42.059 0.096 0.000 0.894 25 L HN 0.008 nan 8.230 nan 0.000 0.432 26 F N 0.135 119.967 119.950 -0.196 0.000 2.091 26 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 26 F C 2.816 178.440 175.800 -0.293 0.000 1.103 26 F CA 1.673 59.540 58.000 -0.221 0.000 1.228 26 F CB -0.996 37.970 39.000 -0.056 0.000 0.984 26 F HN 0.176 nan 8.300 nan 0.000 0.477 27 R N 0.493 120.879 120.500 -0.189 0.000 2.070 27 R HA -0.153 4.187 4.340 -0.000 0.000 0.233 27 R C 1.953 178.178 176.300 -0.124 0.000 1.137 27 R CA 1.975 57.933 56.100 -0.236 0.000 0.945 27 R CB -0.419 29.636 30.300 -0.408 0.000 0.845 27 R HN 0.106 nan 8.270 nan 0.000 0.430 28 D N 0.704 121.040 120.400 -0.107 0.000 2.106 28 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 28 D C 1.926 178.171 176.300 -0.091 0.000 0.997 28 D CA 1.370 55.327 54.000 -0.073 0.000 0.834 28 D CB -0.176 40.596 40.800 -0.047 0.000 0.956 28 D HN 0.247 nan 8.370 nan 0.000 0.448 29 I N 1.196 121.665 120.570 -0.167 0.000 2.315 29 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 29 I C 2.578 178.634 176.117 -0.101 0.000 1.117 29 I CA 0.936 62.102 61.300 -0.224 0.000 1.404 29 I CB -1.422 36.240 38.000 -0.563 0.000 1.071 29 I HN -0.004 nan 8.210 nan 0.000 0.419 30 S N 1.064 116.684 115.700 -0.133 0.000 2.419 30 S HA -0.106 4.364 4.470 -0.000 0.000 0.233 30 S C 2.031 176.725 174.600 0.157 0.000 1.016 30 S CA 0.716 59.011 58.200 0.158 0.000 0.974 30 S CB -0.818 62.508 63.200 0.211 0.000 0.786 30 S HN 0.464 nan 8.310 nan 0.000 0.492 31 L N 0.874 122.126 121.223 0.050 0.000 2.191 31 L HA -0.067 4.273 4.340 -0.000 0.000 0.212 31 L C 2.652 179.518 176.870 -0.006 0.000 1.103 31 L CA 1.518 56.373 54.840 0.025 0.000 0.769 31 L CB -0.584 41.466 42.059 -0.015 0.000 0.908 31 L HN 0.455 nan 8.230 nan 0.000 0.438 32 E N -0.729 119.432 120.200 -0.064 0.000 2.299 32 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 32 E C 1.096 177.486 176.600 -0.351 0.000 0.998 32 E CA 0.754 56.983 56.400 -0.286 0.000 0.851 32 E CB 0.203 29.614 29.700 -0.480 0.000 0.795 32 E HN 0.443 nan 8.360 nan 0.000 0.492 33 F N 0.584 120.643 119.950 0.181 0.000 2.688 33 F HA 0.061 4.588 4.527 -0.000 0.000 0.310 33 F C 1.649 177.541 175.800 0.153 0.000 1.098 33 F CA -0.269 57.832 58.000 0.168 0.000 1.228 33 F CB 0.452 39.536 39.000 0.139 0.000 1.042 33 F HN -0.036 nan 8.300 nan 0.000 0.557 34 D N 0.703 121.305 120.400 0.338 0.000 2.263 34 D HA -0.247 4.393 4.640 -0.000 0.000 0.208 34 D C 1.273 177.707 176.300 0.222 0.000 0.971 34 D CA 1.722 55.861 54.000 0.231 0.000 0.867 34 D CB -0.550 40.346 40.800 0.159 0.000 0.929 34 D HN 0.604 nan 8.370 nan 0.000 0.492 35 H N -1.134 117.972 119.070 0.061 0.000 2.551 35 H HA 0.292 4.848 4.556 -0.000 0.000 0.266 35 H C 1.971 177.336 175.328 0.061 0.000 0.964 35 H CA -0.122 55.952 56.048 0.045 0.000 1.180 35 H CB 0.025 29.797 29.762 0.017 0.000 1.408 35 H HN 0.112 nan 8.280 nan 0.000 0.563 36 L N -0.014 121.020 121.223 -0.315 0.000 2.609 36 L HA 0.523 4.863 4.340 -0.000 0.000 0.230 36 L C 0.606 177.442 176.870 -0.058 0.000 1.087 36 L CA 0.049 54.748 54.840 -0.235 0.000 0.874 36 L CB 0.610 42.517 42.059 -0.253 0.000 1.114 36 L HN 0.393 nan 8.230 nan 0.000 0.488 37 A N -0.558 122.266 122.820 0.006 0.000 2.606 37 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 37 A C -1.241 176.376 177.584 0.056 0.000 1.082 37 A CA -0.644 51.403 52.037 0.017 0.000 0.685 37 A CB 1.050 20.049 19.000 -0.001 0.000 1.284 37 A HN -0.001 nan 8.150 nan 0.000 0.408 38 N N 1.336 120.069 118.700 0.054 0.000 2.437 38 N HA 0.408 5.148 4.740 -0.000 0.000 0.243 38 N C -1.044 174.539 175.510 0.122 0.000 1.041 38 N CA 0.260 53.362 53.050 0.088 0.000 0.940 38 N CB 0.621 39.160 38.487 0.086 0.000 1.133 38 N HN 0.542 nan 8.380 nan 0.000 0.506 39 I N 1.282 121.933 120.570 0.135 0.000 2.354 39 I HA 0.212 4.382 4.170 -0.000 0.000 0.292 39 I C 0.205 176.425 176.117 0.172 0.000 0.989 39 I CA -0.361 61.035 61.300 0.160 0.000 1.188 39 I CB 1.477 39.571 38.000 0.156 0.000 1.342 39 I HN 0.114 nan 8.210 nan 0.000 0.457 40 T N 7.432 122.120 114.554 0.224 0.000 2.791 40 T HA 0.383 4.733 4.350 -0.000 0.000 0.288 40 T C -2.538 172.233 174.700 0.119 0.000 0.999 40 T CA -1.343 60.822 62.100 0.109 0.000 0.952 40 T CB 1.403 70.223 68.868 -0.079 0.000 0.938 40 T HN 0.329 nan 8.240 nan 0.000 0.444 41 P HA 0.486 nan 4.420 nan 0.000 0.284 41 P C -0.922 176.491 177.300 0.187 0.000 1.253 41 P CA -0.520 62.704 63.100 0.207 0.000 0.800 41 P CB 0.920 32.761 31.700 0.235 0.000 0.961 42 I N 2.452 123.154 120.570 0.220 0.000 2.439 42 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 42 I C 0.599 176.808 176.117 0.152 0.000 1.021 42 I CA -0.482 60.894 61.300 0.126 0.000 1.091 42 I CB 2.194 40.257 38.000 0.106 0.000 1.242 42 I HN 0.266 nan 8.210 nan 0.000 0.439 43 Q N 7.365 127.179 119.800 0.025 0.000 3.091 43 Q HA 0.536 4.876 4.340 -0.000 0.000 0.301 43 Q C -1.409 174.531 176.000 -0.100 0.000 1.337 43 Q CA -0.077 55.671 55.803 -0.091 0.000 1.083 43 Q CB 0.328 28.798 28.738 -0.447 0.000 1.477 43 Q HN 0.619 nan 8.270 nan 0.000 0.537 44 L N -0.447 120.761 121.223 -0.024 0.000 2.409 44 L HA 0.850 5.190 4.340 -0.000 0.000 0.255 44 L C -0.103 176.758 176.870 -0.015 0.000 1.027 44 L CA -1.203 53.625 54.840 -0.020 0.000 0.834 44 L CB 2.456 44.514 42.059 -0.001 0.000 1.426 44 L HN 0.337 nan 8.230 nan 0.000 0.411 45 G N -0.555 108.240 108.800 -0.008 0.000 2.660 45 G HA2 0.691 4.651 3.960 -0.000 0.000 0.294 45 G HA3 0.691 4.651 3.960 -0.000 0.000 0.294 45 G C -0.924 173.938 174.900 -0.063 0.000 1.369 45 G CA -0.443 44.586 45.100 -0.117 0.000 0.912 45 G HN 0.479 nan 8.290 nan 0.000 0.479 46 F N -1.114 118.710 119.950 -0.211 0.000 2.216 46 F HA -0.394 4.133 4.527 -0.000 0.000 0.313 46 F C 2.571 178.118 175.800 -0.421 0.000 1.030 46 F CA 2.033 59.633 58.000 -0.668 0.000 0.956 46 F CB -0.796 37.801 39.000 -0.671 0.000 4.025 46 F HN 0.744 nan 8.300 nan 0.000 0.164 47 E N 1.028 121.145 120.200 -0.138 0.000 2.077 47 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 47 E C 1.705 178.388 176.600 0.139 0.000 0.989 47 E CA 1.789 58.265 56.400 0.128 0.000 0.800 47 E CB -0.399 29.382 29.700 0.136 0.000 0.746 47 E HN 0.640 nan 8.360 nan 0.000 0.452 48 K N 0.805 121.259 120.400 0.090 0.000 2.063 48 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 48 K C 2.384 179.058 176.600 0.124 0.000 1.048 48 K CA 1.349 57.690 56.287 0.090 0.000 0.928 48 K CB -0.290 32.241 32.500 0.051 0.000 0.713 48 K HN 0.250 nan 8.250 nan 0.000 0.442 49 A N 1.142 124.028 122.820 0.110 0.000 1.858 49 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 49 A C 2.428 180.123 177.584 0.185 0.000 1.190 49 A CA 1.533 53.654 52.037 0.139 0.000 0.617 49 A CB -0.807 18.239 19.000 0.076 0.000 0.827 49 A HN 0.075 nan 8.150 nan 0.000 0.443 50 V N -0.080 119.956 119.914 0.203 0.000 2.287 50 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 50 V C 2.792 178.975 176.094 0.149 0.000 1.053 50 V CA 2.575 64.994 62.300 0.197 0.000 1.027 50 V CB -1.235 30.747 31.823 0.266 0.000 0.646 50 V HN 0.647 nan 8.190 nan 0.000 0.447 51 T N -1.025 113.622 114.554 0.155 0.000 2.684 51 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 51 T C 1.750 176.516 174.700 0.110 0.000 1.036 51 T CA 2.266 64.439 62.100 0.120 0.000 1.148 51 T CB -0.386 68.554 68.868 0.120 0.000 0.863 51 T HN 0.593 nan 8.240 nan 0.000 0.436 52 Y N 1.390 121.717 120.300 0.045 0.000 2.163 52 Y HA -0.004 4.546 4.550 -0.000 0.000 0.288 52 Y C 2.034 177.952 175.900 0.030 0.000 1.136 52 Y CA 0.739 58.851 58.100 0.020 0.000 1.147 52 Y CB -0.496 37.959 38.460 -0.007 0.000 0.987 52 Y HN 0.155 nan 8.280 nan 0.000 0.509 53 I N 0.112 120.657 120.570 -0.042 0.000 2.226 53 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 53 I C 2.472 178.584 176.117 -0.008 0.000 1.100 53 I CA 1.468 62.760 61.300 -0.015 0.000 1.374 53 I CB -0.387 37.730 38.000 0.195 0.000 1.057 53 I HN 0.172 nan 8.210 nan 0.000 0.413 54 R N 0.778 121.278 120.500 -0.001 0.000 2.091 54 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 54 R C 2.295 178.569 176.300 -0.044 0.000 1.136 54 R CA 1.372 57.473 56.100 0.001 0.000 0.959 54 R CB -0.317 29.992 30.300 0.014 0.000 0.856 54 R HN 0.382 nan 8.270 nan 0.000 0.437 55 K N 0.702 121.030 120.400 -0.120 0.000 2.026 55 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 55 K C 2.148 178.641 176.600 -0.179 0.000 1.048 55 K CA 1.258 57.459 56.287 -0.144 0.000 0.929 55 K CB -0.118 32.272 32.500 -0.182 0.000 0.713 55 K HN 0.061 nan 8.250 nan 0.000 0.439 56 K N 1.265 121.453 120.400 -0.354 0.000 2.057 56 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 56 K C 2.087 178.740 176.600 0.089 0.000 1.049 56 K CA 1.036 57.162 56.287 -0.268 0.000 0.931 56 K CB -0.041 32.090 32.500 -0.614 0.000 0.714 56 K HN 0.062 nan 8.250 nan 0.000 0.440 57 L N 0.312 121.640 121.223 0.175 0.000 2.131 57 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 57 L C 2.468 179.381 176.870 0.072 0.000 1.092 57 L CA 1.046 55.993 54.840 0.179 0.000 0.759 57 L CB -0.456 41.664 42.059 0.101 0.000 0.903 57 L HN 0.272 nan 8.230 nan 0.000 0.435 58 A N -0.102 122.738 122.820 0.032 0.000 2.070 58 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 58 A C 1.905 179.503 177.584 0.022 0.000 1.159 58 A CA 1.676 53.722 52.037 0.015 0.000 0.656 58 A CB -0.303 18.697 19.000 -0.001 0.000 0.800 58 A HN 0.483 nan 8.150 nan 0.000 0.453 59 N N -0.717 118.005 118.700 0.037 0.000 2.463 59 N HA 0.100 4.840 4.740 -0.000 0.000 0.183 59 N C -0.056 175.497 175.510 0.071 0.000 1.064 59 N CA 0.429 53.503 53.050 0.040 0.000 0.879 59 N CB 0.395 38.895 38.487 0.022 0.000 1.148 59 N HN 0.618 nan 8.380 nan 0.000 0.451 60 E N 0.275 120.554 120.200 0.131 0.000 2.343 60 E HA 0.320 4.670 4.350 -0.000 0.000 0.270 60 E C -0.699 175.992 176.600 0.151 0.000 0.895 60 E CA -0.812 55.696 56.400 0.179 0.000 0.767 60 E CB 2.569 32.453 29.700 0.306 0.000 1.248 60 E HN -0.038 nan 8.360 nan 0.000 0.440 61 R N 0.968 121.515 120.500 0.078 0.000 2.570 61 R HA 0.177 4.517 4.340 -0.000 0.000 0.277 61 R C -1.213 174.972 176.300 -0.192 0.000 1.039 61 R CA 0.141 56.214 56.100 -0.045 0.000 1.065 61 R CB 0.398 30.676 30.300 -0.035 0.000 0.964 61 R HN 0.528 nan 8.270 nan 0.000 0.428 62 C N 4.946 123.971 119.300 -0.459 0.000 2.481 62 C HA 0.333 4.793 4.460 -0.000 0.000 0.324 62 C C 0.432 175.116 174.990 -0.511 0.000 1.170 62 C CA -0.750 57.754 59.018 -0.857 0.000 1.361 62 C CB 1.297 28.014 27.740 -1.705 0.000 1.977 62 C HN 0.963 nan 8.230 nan 0.000 0.459 63 D N 2.650 122.807 120.400 -0.405 0.000 2.183 63 D HA 0.269 4.909 4.640 -0.000 0.000 0.205 63 D C 0.664 176.802 176.300 -0.271 0.000 0.962 63 D CA 1.312 55.149 54.000 -0.271 0.000 0.849 63 D CB 0.484 41.166 40.800 -0.197 0.000 0.978 63 D HN 0.854 nan 8.370 nan 0.000 0.488 64 A N -0.202 122.426 122.820 -0.320 0.000 2.605 64 A HA 0.600 4.920 4.320 -0.000 0.000 0.294 64 A C -1.432 175.992 177.584 -0.268 0.000 1.062 64 A CA -0.616 51.264 52.037 -0.262 0.000 0.682 64 A CB 1.023 19.892 19.000 -0.219 0.000 1.278 64 A HN -0.004 nan 8.150 nan 0.000 0.410 65 I N 1.386 121.845 120.570 -0.186 0.000 2.460 65 I HA 0.448 4.618 4.170 -0.000 0.000 0.298 65 I C -0.703 175.334 176.117 -0.133 0.000 0.989 65 I CA -0.587 60.656 61.300 -0.095 0.000 1.173 65 I CB 1.758 39.755 38.000 -0.004 0.000 1.338 65 I HN 0.500 nan 8.210 nan 0.000 0.456 66 I N 5.385 125.856 120.570 -0.165 0.000 2.354 66 I HA 0.662 4.832 4.170 -0.000 0.000 0.292 66 I C 0.113 176.225 176.117 -0.009 0.000 0.989 66 I CA -0.004 61.148 61.300 -0.246 0.000 1.188 66 I CB 1.531 39.128 38.000 -0.672 0.000 1.342 66 I HN 0.688 nan 8.210 nan 0.000 0.457 67 A N 4.917 127.778 122.820 0.068 0.000 2.535 67 A HA 1.021 5.341 4.320 -0.000 0.000 0.296 67 A C -1.542 176.133 177.584 0.151 0.000 1.248 67 A CA -0.462 51.692 52.037 0.196 0.000 0.686 67 A CB 1.701 20.756 19.000 0.091 0.000 1.315 67 A HN 0.793 nan 8.150 nan 0.000 0.460 68 A N -1.965 120.905 122.820 0.083 0.000 2.609 68 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 68 A C 0.742 178.344 177.584 0.030 0.000 1.096 68 A CA 0.472 52.546 52.037 0.061 0.000 0.684 68 A CB 0.311 19.306 19.000 -0.008 0.000 1.282 68 A HN 2.844 nan 8.150 nan 0.000 0.412 69 G N 0.584 109.434 108.800 0.084 0.000 2.602 69 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.306 69 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.306 69 G C 1.535 176.246 174.900 -0.316 0.000 1.301 69 G CA 1.463 46.575 45.100 0.020 0.000 0.974 69 G HN 2.107 nan 8.290 nan 0.000 0.547 70 S N -0.220 115.170 115.700 -0.517 0.000 2.359 70 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 70 S C 2.219 176.606 174.600 -0.355 0.000 1.035 70 S CA 2.166 59.861 58.200 -0.841 0.000 1.018 70 S CB -0.487 62.636 63.200 -0.128 0.000 0.876 70 S HN 0.881 nan 8.310 nan 0.000 0.448 71 N N 0.675 119.117 118.700 -0.430 0.000 2.084 71 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 71 N C 1.837 177.156 175.510 -0.319 0.000 1.030 71 N CA 2.035 54.603 53.050 -0.803 0.000 0.849 71 N CB -1.074 36.943 38.487 -0.784 0.000 1.012 71 N HN 0.380 nan 8.380 nan 0.000 0.423 72 G N -0.371 108.323 108.800 -0.177 0.000 2.440 72 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 72 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 72 G C 1.572 176.456 174.900 -0.027 0.000 1.154 72 G CA 1.112 46.175 45.100 -0.061 0.000 0.767 72 G HN 0.536 nan 8.290 nan 0.000 0.552 73 A N -0.277 122.514 122.820 -0.048 0.000 1.930 73 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 73 A C 2.174 179.800 177.584 0.069 0.000 1.175 73 A CA 1.562 53.620 52.037 0.035 0.000 0.627 73 A CB -0.611 18.455 19.000 0.110 0.000 0.815 73 A HN 0.467 nan 8.150 nan 0.000 0.443 74 Y N 0.598 120.866 120.300 -0.054 0.000 2.181 74 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 74 Y C 2.008 177.904 175.900 -0.007 0.000 1.146 74 Y CA 1.942 60.047 58.100 0.010 0.000 1.164 74 Y CB -0.182 38.302 38.460 0.040 0.000 0.982 74 Y HN 0.230 nan 8.280 nan 0.000 0.515 75 L N 0.109 121.409 121.223 0.128 0.000 2.017 75 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 75 L C 2.552 179.425 176.870 0.004 0.000 1.073 75 L CA 1.899 56.783 54.840 0.073 0.000 0.745 75 L CB -0.646 41.450 42.059 0.061 0.000 0.894 75 L HN 0.137 nan 8.230 nan 0.000 0.432 76 K N 0.393 120.793 120.400 -0.001 0.000 2.063 76 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 76 K C 2.277 178.858 176.600 -0.032 0.000 1.048 76 K CA 1.851 58.130 56.287 -0.013 0.000 0.928 76 K CB -0.021 32.479 32.500 0.001 0.000 0.713 76 K HN 0.366 nan 8.250 nan 0.000 0.442 77 S N -0.186 115.484 115.700 -0.051 0.000 2.453 77 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 77 S C 1.770 176.310 174.600 -0.099 0.000 1.005 77 S CA 0.541 58.697 58.200 -0.072 0.000 0.949 77 S CB -0.043 63.107 63.200 -0.084 0.000 0.774 77 S HN 0.311 nan 8.310 nan 0.000 0.510 78 R N -0.115 120.312 120.500 -0.121 0.000 2.254 78 R HA 0.455 4.795 4.340 -0.000 0.000 0.193 78 R C -0.098 176.173 176.300 -0.048 0.000 0.929 78 R CA 0.116 56.149 56.100 -0.111 0.000 1.038 78 R CB 0.134 30.325 30.300 -0.182 0.000 1.009 78 R HN 0.347 nan 8.270 nan 0.000 0.512 79 L N -0.928 120.276 121.223 -0.031 0.000 2.330 79 L HA 0.333 4.673 4.340 -0.000 0.000 0.271 79 L C 1.018 177.870 176.870 -0.030 0.000 1.013 79 L CA -0.375 54.456 54.840 -0.016 0.000 0.816 79 L CB 1.940 44.003 42.059 0.007 0.000 1.287 79 L HN -0.123 nan 8.230 nan 0.000 0.435 80 S N 0.441 116.121 115.700 -0.033 0.000 2.395 80 S HA -0.000 4.470 4.470 -0.000 0.000 0.225 80 S C 0.623 175.185 174.600 -0.063 0.000 1.027 80 S CA 0.112 58.286 58.200 -0.044 0.000 0.965 80 S CB 0.096 63.272 63.200 -0.041 0.000 0.812 80 S HN 0.430 nan 8.310 nan 0.000 0.482 81 V N 1.490 121.356 119.914 -0.080 0.000 2.843 81 V HA 0.335 4.455 4.120 -0.000 0.000 0.305 81 V C -2.679 173.353 176.094 -0.103 0.000 1.065 81 V CA -2.239 59.990 62.300 -0.118 0.000 1.116 81 V CB -0.586 31.123 31.823 -0.189 0.000 0.968 81 V HN 0.057 nan 8.190 nan 0.000 0.487 82 P HA 0.246 nan 4.420 nan 0.000 0.264 82 P C -0.685 176.554 177.300 -0.103 0.000 1.193 82 P CA 0.157 63.197 63.100 -0.101 0.000 0.763 82 P CB 0.582 32.213 31.700 -0.115 0.000 0.810 83 V N 5.696 125.565 119.914 -0.075 0.000 2.409 83 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 83 V C 0.270 176.325 176.094 -0.065 0.000 1.020 83 V CA -0.449 61.814 62.300 -0.062 0.000 0.848 83 V CB 1.485 33.290 31.823 -0.030 0.000 0.990 83 V HN 0.385 nan 8.190 nan 0.000 0.430 84 I N 5.839 126.356 120.570 -0.089 0.000 2.339 84 I HA 0.362 4.532 4.170 -0.000 0.000 0.290 84 I C -0.884 175.194 176.117 -0.065 0.000 0.994 84 I CA -0.622 60.621 61.300 -0.093 0.000 1.191 84 I CB 1.533 39.441 38.000 -0.152 0.000 1.343 84 I HN 0.271 nan 8.210 nan 0.000 0.458 85 L N 7.381 128.590 121.223 -0.023 0.000 2.307 85 L HA 0.482 4.822 4.340 -0.000 0.000 0.282 85 L C 0.051 176.941 176.870 0.033 0.000 1.051 85 L CA -0.505 54.347 54.840 0.019 0.000 0.804 85 L CB 1.280 43.367 42.059 0.045 0.000 1.197 85 L HN 0.414 nan 8.230 nan 0.000 0.431 86 I N 4.120 124.727 120.570 0.061 0.000 2.325 86 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 86 I C 0.424 176.657 176.117 0.192 0.000 1.019 86 I CA -0.668 60.685 61.300 0.088 0.000 1.302 86 I CB 0.540 38.563 38.000 0.038 0.000 1.401 86 I HN 0.352 nan 8.210 nan 0.000 0.485 87 K N 7.239 127.760 120.400 0.202 0.000 2.174 87 K HA 0.409 4.729 4.320 -0.000 0.000 0.275 87 K C -2.359 174.412 176.600 0.285 0.000 1.015 87 K CA -1.685 54.730 56.287 0.214 0.000 0.933 87 K CB 0.973 33.552 32.500 0.131 0.000 1.025 87 K HN 0.223 nan 8.250 nan 0.000 0.463 88 P HA 0.063 nan 4.420 nan 0.000 0.271 88 P C -0.510 176.804 177.300 0.023 0.000 1.216 88 P CA -0.174 62.897 63.100 -0.049 0.000 0.771 88 P CB 0.775 32.374 31.700 -0.168 0.000 0.864 89 S N 1.599 117.311 115.700 0.021 0.000 2.462 89 S HA 0.460 4.930 4.470 -0.000 0.000 0.294 89 S C 1.725 176.398 174.600 0.122 0.000 1.144 89 S CA -0.213 58.055 58.200 0.112 0.000 1.088 89 S CB 0.434 63.737 63.200 0.171 0.000 1.009 89 S HN 0.544 nan 8.310 nan 0.000 0.484 90 G N 3.176 112.093 108.800 0.195 0.000 2.450 90 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 90 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 90 G C 1.045 176.037 174.900 0.154 0.000 1.130 90 G CA 1.000 46.248 45.100 0.248 0.000 0.760 90 G HN 0.854 nan 8.290 nan 0.000 0.557 91 Y N 1.637 121.977 120.300 0.067 0.000 2.145 91 Y HA -0.149 4.401 4.550 -0.000 0.000 0.286 91 Y C 2.489 178.389 175.900 0.000 0.000 1.145 91 Y CA 2.083 60.174 58.100 -0.014 0.000 1.148 91 Y CB -0.009 38.484 38.460 0.054 0.000 0.981 91 Y HN 0.177 nan 8.280 nan 0.000 0.507 92 D N -0.450 120.089 120.400 0.232 0.000 2.117 92 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 92 D C 2.433 178.777 176.300 0.073 0.000 0.987 92 D CA 1.672 55.773 54.000 0.167 0.000 0.829 92 D CB -0.545 40.291 40.800 0.061 0.000 0.961 92 D HN 0.312 nan 8.370 nan 0.000 0.460 93 V N 1.262 121.177 119.914 0.001 0.000 2.282 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 93 V C 2.684 178.753 176.094 -0.042 0.000 1.057 93 V CA 1.379 63.670 62.300 -0.014 0.000 1.032 93 V CB -0.550 31.271 31.823 -0.003 0.000 0.645 93 V HN 0.208 nan 8.190 nan 0.000 0.447 94 L N -0.821 120.316 121.223 -0.144 0.000 2.005 94 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 94 L C 2.817 179.525 176.870 -0.270 0.000 1.072 94 L CA 1.547 56.228 54.840 -0.265 0.000 0.744 94 L CB -0.670 41.117 42.059 -0.453 0.000 0.895 94 L HN 0.339 nan 8.230 nan 0.000 0.433 95 Q N -0.586 119.043 119.800 -0.286 0.000 2.084 95 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 95 Q C 2.224 178.078 176.000 -0.242 0.000 0.978 95 Q CA 1.775 57.410 55.803 -0.280 0.000 0.844 95 Q CB -0.191 28.395 28.738 -0.253 0.000 0.898 95 Q HN 0.454 nan 8.270 nan 0.000 0.426 96 F N 0.318 120.189 119.950 -0.132 0.000 2.367 96 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 96 F C 2.172 177.927 175.800 -0.075 0.000 1.094 96 F CA 0.452 58.408 58.000 -0.073 0.000 1.409 96 F CB -0.062 38.918 39.000 -0.033 0.000 1.064 96 F HN -0.009 nan 8.300 nan 0.000 0.528 97 L N -0.568 120.657 121.223 0.003 0.000 2.046 97 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 97 L C 2.736 179.541 176.870 -0.108 0.000 1.077 97 L CA 1.202 56.013 54.840 -0.048 0.000 0.747 97 L CB -0.950 41.069 42.059 -0.065 0.000 0.896 97 L HN 0.126 nan 8.230 nan 0.000 0.432 98 A N -0.139 122.577 122.820 -0.174 0.000 1.902 98 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 98 A C 2.381 179.857 177.584 -0.180 0.000 1.181 98 A CA 1.921 53.843 52.037 -0.193 0.000 0.623 98 A CB -0.443 18.410 19.000 -0.244 0.000 0.818 98 A HN 0.297 nan 8.150 nan 0.000 0.443 99 K N -0.507 119.750 120.400 -0.240 0.000 2.097 99 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 99 K C 1.923 178.437 176.600 -0.144 0.000 1.049 99 K CA 1.165 57.303 56.287 -0.249 0.000 0.933 99 K CB -0.250 31.969 32.500 -0.468 0.000 0.717 99 K HN 0.406 nan 8.250 nan 0.000 0.442 100 A N -0.168 122.595 122.820 -0.096 0.000 2.167 100 A HA 0.151 4.471 4.320 -0.000 0.000 0.214 100 A C 1.262 178.823 177.584 -0.037 0.000 1.151 100 A CA 0.947 52.964 52.037 -0.034 0.000 0.735 100 A CB -0.301 18.709 19.000 0.016 0.000 0.802 100 A HN 0.519 nan 8.150 nan 0.000 0.467 101 G N -1.096 107.668 108.800 -0.059 0.000 2.137 101 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 101 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 101 G C 0.425 175.301 174.900 -0.041 0.000 1.002 101 G CA 0.712 45.781 45.100 -0.052 0.000 0.702 101 G HN 0.425 nan 8.290 nan 0.000 0.515 102 K N -0.299 120.076 120.400 -0.042 0.000 2.514 102 K HA 0.474 4.794 4.320 -0.000 0.000 0.207 102 K C 2.013 178.592 176.600 -0.035 0.000 1.035 102 K CA -0.457 55.814 56.287 -0.027 0.000 1.113 102 K CB 0.138 32.631 32.500 -0.011 0.000 0.846 102 K HN 0.223 nan 8.250 nan 0.000 0.491 103 L N 0.655 121.844 121.223 -0.057 0.000 2.083 103 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 103 L C 1.894 178.748 176.870 -0.027 0.000 1.083 103 L CA 2.088 56.890 54.840 -0.065 0.000 0.752 103 L CB -1.322 40.671 42.059 -0.110 0.000 0.899 103 L HN 0.342 nan 8.230 nan 0.000 0.433 104 T N -4.809 109.733 114.554 -0.020 0.000 3.129 104 T HA 0.113 4.463 4.350 -0.000 0.000 0.251 104 T C 1.003 175.704 174.700 0.002 0.000 1.117 104 T CA -0.132 61.966 62.100 -0.002 0.000 1.034 104 T CB -0.048 68.818 68.868 -0.003 0.000 0.968 104 T HN 0.056 nan 8.240 nan 0.000 0.526 105 S N 1.525 117.225 115.700 -0.001 0.000 2.681 105 S HA 0.497 4.967 4.470 -0.000 0.000 0.270 105 S C 0.181 174.787 174.600 0.010 0.000 1.209 105 S CA -0.731 57.471 58.200 0.003 0.000 0.988 105 S CB 1.322 64.523 63.200 0.001 0.000 1.006 105 S HN 0.409 nan 8.310 nan 0.000 0.558 106 S N 0.664 116.371 115.700 0.011 0.000 2.455 106 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 106 S C -0.578 174.031 174.600 0.015 0.000 1.216 106 S CA -0.508 57.700 58.200 0.015 0.000 1.055 106 S CB -0.802 62.406 63.200 0.013 0.000 0.939 106 S HN 0.418 nan 8.310 nan 0.000 0.494 107 I N 3.955 124.537 120.570 0.019 0.000 2.474 107 I HA 0.562 4.732 4.170 -0.000 0.000 0.294 107 I C 0.726 176.857 176.117 0.024 0.000 1.005 107 I CA -0.653 60.659 61.300 0.020 0.000 1.113 107 I CB 2.166 40.178 38.000 0.021 0.000 1.289 107 I HN 0.671 nan 8.210 nan 0.000 0.436 108 G N 4.382 113.196 108.800 0.023 0.000 2.453 108 G HA2 0.710 4.670 3.960 -0.000 0.000 0.323 108 G HA3 0.710 4.670 3.960 -0.000 0.000 0.323 108 G C -1.334 173.582 174.900 0.027 0.000 1.198 108 G CA -0.498 44.618 45.100 0.027 0.000 0.959 108 G HN 0.343 nan 8.290 nan 0.000 0.482 109 V N 0.794 120.728 119.914 0.033 0.000 2.588 109 V HA 0.584 4.704 4.120 -0.000 0.000 0.304 109 V C -0.598 175.528 176.094 0.053 0.000 1.042 109 V CA -0.645 61.675 62.300 0.033 0.000 0.877 109 V CB 1.816 33.658 31.823 0.031 0.000 0.996 109 V HN 0.593 nan 8.190 nan 0.000 0.425 110 V N 3.750 123.706 119.914 0.070 0.000 2.525 110 V HA 0.729 4.849 4.120 -0.000 0.000 0.299 110 V C -0.050 176.169 176.094 0.208 0.000 1.034 110 V CA -0.387 61.994 62.300 0.135 0.000 0.863 110 V CB 2.059 33.955 31.823 0.121 0.000 0.999 110 V HN 1.031 nan 8.190 nan 0.000 0.423 111 T N 0.909 115.597 114.554 0.223 0.000 2.906 111 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 111 T C -0.793 173.967 174.700 0.100 0.000 1.075 111 T CA -0.735 61.483 62.100 0.196 0.000 1.005 111 T CB 1.752 70.670 68.868 0.083 0.000 1.136 111 T HN 0.487 nan 8.240 nan 0.000 0.498 112 Y N 1.983 122.189 120.300 -0.157 0.000 2.465 112 Y HA 0.191 4.741 4.550 -0.000 0.000 0.331 112 Y C 1.807 177.555 175.900 -0.252 0.000 1.102 112 Y CA 0.928 58.720 58.100 -0.514 0.000 1.358 112 Y CB 0.460 38.714 38.460 -0.343 0.000 1.213 112 Y HN 1.121 nan 8.280 nan 0.000 0.525 113 Q N 1.481 120.761 119.800 -0.866 0.000 2.384 113 Q HA -0.354 3.986 4.340 -0.000 0.000 0.179 113 Q C -0.987 174.840 176.000 -0.288 0.000 2.853 113 Q CA 2.312 57.709 55.803 -0.677 0.000 0.358 113 Q CB -0.869 27.358 28.738 -0.853 0.000 0.345 113 Q HN 0.875 nan 8.270 nan 0.000 0.478 114 E N 0.384 120.478 120.200 -0.177 0.000 2.317 114 E HA 0.388 4.738 4.350 -0.000 0.000 0.270 114 E C -0.551 176.031 176.600 -0.029 0.000 0.885 114 E CA -0.009 56.343 56.400 -0.079 0.000 0.760 114 E CB 1.863 31.534 29.700 -0.049 0.000 1.227 114 E HN 0.393 nan 8.360 nan 0.000 0.434 115 T N -0.814 113.734 114.554 -0.010 0.000 2.667 115 T HA 0.323 4.673 4.350 -0.000 0.000 0.305 115 T C 0.592 175.305 174.700 0.021 0.000 1.022 115 T CA -0.374 61.734 62.100 0.014 0.000 0.995 115 T CB 0.306 69.184 68.868 0.018 0.000 1.026 115 T HN 0.303 nan 8.240 nan 0.000 0.527 116 I N 2.324 122.915 120.570 0.035 0.000 2.307 116 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 116 I C -1.542 174.602 176.117 0.044 0.000 1.021 116 I CA -2.516 58.813 61.300 0.048 0.000 1.224 116 I CB 1.839 39.879 38.000 0.067 0.000 1.376 116 I HN 0.508 nan 8.210 nan 0.000 0.470 117 P HA -0.163 nan 4.420 nan 0.000 0.216 117 P C 1.500 178.790 177.300 -0.017 0.000 1.153 117 P CA 1.010 64.113 63.100 0.004 0.000 0.848 117 P CB 0.269 31.967 31.700 -0.002 0.000 0.787 118 A N -0.330 122.486 122.820 -0.006 0.000 1.978 118 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 118 A C 2.227 179.756 177.584 -0.090 0.000 1.170 118 A CA 1.308 53.291 52.037 -0.090 0.000 0.636 118 A CB -1.662 17.366 19.000 0.047 0.000 0.810 118 A HN 0.141 nan 8.150 nan 0.000 0.448 119 L N -0.548 120.742 121.223 0.111 0.000 2.191 119 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 119 L C 2.454 179.390 176.870 0.110 0.000 1.103 119 L CA 0.788 55.754 54.840 0.209 0.000 0.769 119 L CB -0.516 41.648 42.059 0.176 0.000 0.908 119 L HN 0.272 nan 8.230 nan 0.000 0.438 120 V N 0.263 120.190 119.914 0.021 0.000 2.282 120 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 120 V C 2.724 178.803 176.094 -0.024 0.000 1.057 120 V CA 2.119 64.419 62.300 -0.000 0.000 1.032 120 V CB -0.930 30.878 31.823 -0.024 0.000 0.645 120 V HN 0.531 nan 8.190 nan 0.000 0.447 121 A N -0.927 121.824 122.820 -0.114 0.000 1.929 121 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 121 A C 1.995 179.530 177.584 -0.082 0.000 1.176 121 A CA 1.352 53.294 52.037 -0.159 0.000 0.628 121 A CB -0.585 18.243 19.000 -0.288 0.000 0.816 121 A HN 0.440 nan 8.150 nan 0.000 0.444 122 F N 0.810 120.783 119.950 0.039 0.000 2.186 122 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 122 F C 2.689 178.563 175.800 0.123 0.000 1.090 122 F CA 1.470 59.526 58.000 0.094 0.000 1.307 122 F CB -0.894 38.211 39.000 0.176 0.000 1.019 122 F HN 0.502 nan 8.300 nan 0.000 0.489 123 Q N 0.586 120.549 119.800 0.272 0.000 2.224 123 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 123 Q C 1.651 177.719 176.000 0.113 0.000 0.970 123 Q CA 1.448 57.365 55.803 0.190 0.000 0.865 123 Q CB -0.629 28.188 28.738 0.132 0.000 0.922 123 Q HN 0.158 nan 8.270 nan 0.000 0.445 124 K N 0.337 120.771 120.400 0.056 0.000 2.025 124 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 124 K C 2.150 178.721 176.600 -0.050 0.000 1.049 124 K CA 1.756 58.043 56.287 0.001 0.000 0.933 124 K CB -0.540 31.946 32.500 -0.024 0.000 0.714 124 K HN 0.337 nan 8.250 nan 0.000 0.438 125 T N 0.777 115.252 114.554 -0.131 0.000 2.788 125 T HA -0.065 4.285 4.350 -0.000 0.000 0.268 125 T C 1.456 175.888 174.700 -0.447 0.000 1.044 125 T CA 1.248 63.126 62.100 -0.371 0.000 1.139 125 T CB -0.151 68.333 68.868 -0.641 0.000 0.867 125 T HN 0.157 nan 8.240 nan 0.000 0.454 126 F N 0.450 120.439 119.950 0.065 0.000 2.678 126 F HA 0.367 4.894 4.527 -0.000 0.000 0.305 126 F C 0.972 176.788 175.800 0.027 0.000 1.090 126 F CA -0.649 57.372 58.000 0.036 0.000 1.272 126 F CB -0.045 38.967 39.000 0.021 0.000 1.060 126 F HN -0.022 nan 8.300 nan 0.000 0.576 127 N N 2.047 120.831 118.700 0.140 0.000 2.714 127 N HA -0.214 4.526 4.740 -0.000 0.000 0.253 127 N C -0.720 174.852 175.510 0.103 0.000 1.024 127 N CA 0.287 53.394 53.050 0.094 0.000 0.726 127 N CB -1.293 37.233 38.487 0.065 0.000 0.908 127 N HN 0.293 nan 8.380 nan 0.000 0.542 128 L N 0.650 121.948 121.223 0.125 0.000 2.417 128 L HA 0.289 4.629 4.340 -0.000 0.000 0.268 128 L C 1.138 178.048 176.870 0.066 0.000 1.158 128 L CA -0.560 54.338 54.840 0.095 0.000 0.819 128 L CB 0.614 42.737 42.059 0.108 0.000 1.112 128 L HN 0.077 nan 8.230 nan 0.000 0.458 129 R N 4.040 124.569 120.500 0.048 0.000 2.220 129 R HA 0.480 4.820 4.340 -0.000 0.000 0.340 129 R C -0.939 175.384 176.300 0.038 0.000 1.076 129 R CA -0.279 55.844 56.100 0.038 0.000 0.920 129 R CB 0.464 30.781 30.300 0.028 0.000 1.062 129 R HN 0.523 nan 8.270 nan 0.000 0.469 130 L N 2.672 123.920 121.223 0.042 0.000 2.438 130 L HA 0.344 4.684 4.340 -0.000 0.000 0.270 130 L C -1.283 175.610 176.870 0.038 0.000 0.972 130 L CA -0.739 54.127 54.840 0.044 0.000 0.831 130 L CB 2.475 44.570 42.059 0.060 0.000 1.273 130 L HN 0.506 nan 8.230 nan 0.000 0.405 131 D N 4.221 124.641 120.400 0.034 0.000 2.440 131 D HA 0.266 4.906 4.640 -0.000 0.000 0.239 131 D C -0.959 175.362 176.300 0.035 0.000 1.084 131 D CA -0.154 53.865 54.000 0.032 0.000 0.843 131 D CB 1.409 42.225 40.800 0.027 0.000 1.097 131 D HN 0.458 nan 8.370 nan 0.000 0.531 132 Q N 3.104 122.926 119.800 0.037 0.000 2.303 132 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 132 Q C -0.111 175.912 176.000 0.039 0.000 0.941 132 Q CA -0.420 55.407 55.803 0.040 0.000 0.931 132 Q CB 2.244 31.006 28.738 0.040 0.000 1.215 132 Q HN 0.221 nan 8.270 nan 0.000 0.437 133 R N 0.494 121.024 120.500 0.050 0.000 2.867 133 R HA 0.619 4.959 4.340 -0.000 0.000 0.268 133 R C -0.876 175.473 176.300 0.081 0.000 1.014 133 R CA -0.540 55.596 56.100 0.059 0.000 0.946 133 R CB 2.136 32.474 30.300 0.064 0.000 1.208 133 R HN 0.773 nan 8.270 nan 0.000 0.477 134 S N 0.070 115.819 115.700 0.082 0.000 2.627 134 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 134 S C -1.363 173.329 174.600 0.153 0.000 1.127 134 S CA -0.845 57.404 58.200 0.082 0.000 0.863 134 S CB 1.581 64.765 63.200 -0.027 0.000 1.121 134 S HN 0.648 nan 8.310 nan 0.000 0.479 135 Y N -1.208 119.096 120.300 0.007 0.000 2.597 135 Y HA 0.770 5.320 4.550 -0.000 0.000 0.340 135 Y C -0.652 175.261 175.900 0.023 0.000 1.097 135 Y CA -1.200 56.919 58.100 0.033 0.000 1.037 135 Y CB 0.578 39.086 38.460 0.080 0.000 1.305 135 Y HN 0.485 nan 8.280 nan 0.000 0.463 136 I N 0.674 121.281 120.570 0.062 0.000 3.366 136 I HA 0.096 4.266 4.170 -0.000 0.000 0.267 136 I C 0.903 177.232 176.117 0.352 0.000 1.149 136 I CA 0.646 61.971 61.300 0.042 0.000 1.436 136 I CB 0.481 38.489 38.000 0.012 0.000 1.379 136 I HN 0.828 nan 8.210 nan 0.000 0.460 137 T N -2.312 112.437 114.554 0.326 0.000 2.936 137 T HA 0.292 4.642 4.350 -0.000 0.000 0.282 137 T C 0.863 175.723 174.700 0.266 0.000 1.003 137 T CA -0.534 61.724 62.100 0.264 0.000 1.005 137 T CB 1.719 70.669 68.868 0.137 0.000 1.097 137 T HN 0.112 nan 8.240 nan 0.000 0.532 138 E N 0.103 120.363 120.200 0.100 0.000 2.097 138 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 138 E C 1.945 178.537 176.600 -0.013 0.000 1.000 138 E CA 1.588 57.982 56.400 -0.011 0.000 0.804 138 E CB -0.052 29.607 29.700 -0.068 0.000 0.740 138 E HN 0.871 nan 8.360 nan 0.000 0.454 139 E N 0.455 120.666 120.200 0.017 0.000 2.085 139 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 139 E C 1.606 178.224 176.600 0.030 0.000 0.994 139 E CA 1.487 57.896 56.400 0.015 0.000 0.801 139 E CB 0.136 29.848 29.700 0.021 0.000 0.743 139 E HN 0.194 nan 8.360 nan 0.000 0.453 140 D N 0.273 120.720 120.400 0.078 0.000 2.097 140 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 140 D C 1.875 178.217 176.300 0.070 0.000 0.989 140 D CA 1.321 55.383 54.000 0.103 0.000 0.827 140 D CB -0.495 40.413 40.800 0.180 0.000 0.966 140 D HN 0.287 nan 8.370 nan 0.000 0.456 141 A N 1.471 124.293 122.820 0.002 0.000 1.873 141 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 141 A C 2.226 179.734 177.584 -0.125 0.000 1.193 141 A CA 1.809 53.707 52.037 -0.232 0.000 0.629 141 A CB -0.620 18.025 19.000 -0.592 0.000 0.826 141 A HN 0.143 nan 8.150 nan 0.000 0.447 142 R N -1.184 119.264 120.500 -0.086 0.000 2.073 142 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 142 R C 2.463 178.747 176.300 -0.027 0.000 1.134 142 R CA 1.212 57.279 56.100 -0.054 0.000 0.952 142 R CB -0.762 29.512 30.300 -0.042 0.000 0.850 142 R HN 0.556 nan 8.270 nan 0.000 0.433 143 G N 0.793 109.587 108.800 -0.010 0.000 2.440 143 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 143 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 143 G C 1.321 176.226 174.900 0.008 0.000 1.154 143 G CA 0.436 45.538 45.100 0.004 0.000 0.767 143 G HN 0.212 nan 8.290 nan 0.000 0.552 144 Q N 0.157 119.964 119.800 0.012 0.000 2.079 144 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 144 Q C 2.691 178.695 176.000 0.006 0.000 0.974 144 Q CA 1.387 57.202 55.803 0.020 0.000 0.840 144 Q CB -0.433 28.331 28.738 0.045 0.000 0.898 144 Q HN 0.770 nan 8.270 nan 0.000 0.430 145 I N -0.703 119.859 120.570 -0.014 0.000 2.439 145 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 145 I C 1.440 177.553 176.117 -0.007 0.000 1.139 145 I CA 1.281 62.573 61.300 -0.014 0.000 1.438 145 I CB -0.304 37.679 38.000 -0.029 0.000 1.085 145 I HN -0.085 nan 8.210 nan 0.000 0.427 146 N N 1.535 120.231 118.700 -0.007 0.000 2.166 146 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 146 N C 1.743 177.254 175.510 0.002 0.000 1.019 146 N CA 1.781 54.829 53.050 -0.003 0.000 0.856 146 N CB -0.300 38.184 38.487 -0.004 0.000 0.993 146 N HN 0.624 nan 8.380 nan 0.000 0.426 147 E N 0.875 121.078 120.200 0.005 0.000 2.031 147 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 147 E C 2.157 178.763 176.600 0.009 0.000 0.994 147 E CA 0.639 57.045 56.400 0.009 0.000 0.800 147 E CB -0.211 29.496 29.700 0.013 0.000 0.752 147 E HN 0.250 nan 8.360 nan 0.000 0.447 148 L N 1.133 122.362 121.223 0.011 0.000 2.021 148 L HA -0.289 4.051 4.340 -0.000 0.000 0.215 148 L C 2.694 179.569 176.870 0.009 0.000 1.074 148 L CA 1.640 56.487 54.840 0.011 0.000 0.760 148 L CB -0.483 41.584 42.059 0.013 0.000 0.889 148 L HN 0.108 nan 8.230 nan 0.000 0.433 149 K N 0.318 120.721 120.400 0.006 0.000 2.026 149 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 149 K C 2.102 178.705 176.600 0.005 0.000 1.048 149 K CA 1.483 57.772 56.287 0.004 0.000 0.929 149 K CB -0.177 32.324 32.500 0.002 0.000 0.713 149 K HN 0.256 nan 8.250 nan 0.000 0.439 150 A N 1.114 123.937 122.820 0.005 0.000 1.972 150 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 150 A C 1.387 178.975 177.584 0.006 0.000 1.169 150 A CA 1.803 53.843 52.037 0.005 0.000 0.635 150 A CB -0.704 18.299 19.000 0.005 0.000 0.810 150 A HN 0.626 nan 8.150 nan 0.000 0.446 151 N N -0.916 117.789 118.700 0.008 0.000 2.461 151 N HA 0.289 5.029 4.740 -0.000 0.000 0.188 151 N C 0.855 176.370 175.510 0.009 0.000 1.134 151 N CA 0.371 53.426 53.050 0.009 0.000 0.878 151 N CB 0.138 38.632 38.487 0.011 0.000 0.972 151 N HN 0.591 nan 8.380 nan 0.000 0.456 152 G N 0.852 109.657 108.800 0.008 0.000 2.149 152 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.235 152 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.235 152 G C 0.022 174.927 174.900 0.009 0.000 1.018 152 G CA -0.101 45.004 45.100 0.008 0.000 0.728 152 G HN 0.262 nan 8.290 nan 0.000 0.508 153 T N 0.836 115.396 114.554 0.010 0.000 2.916 153 T HA 0.381 4.731 4.350 -0.000 0.000 0.303 153 T C 1.583 176.289 174.700 0.010 0.000 1.025 153 T CA 0.737 62.844 62.100 0.012 0.000 1.142 153 T CB 1.114 69.990 68.868 0.013 0.000 0.947 153 T HN 0.596 nan 8.240 nan 0.000 0.544 154 E N 1.597 121.803 120.200 0.011 0.000 2.290 154 E HA 0.328 4.678 4.350 -0.000 0.000 0.197 154 E C 0.624 177.231 176.600 0.012 0.000 0.948 154 E CA -0.147 56.259 56.400 0.010 0.000 0.895 154 E CB 0.481 30.186 29.700 0.008 0.000 0.865 154 E HN 0.539 nan 8.360 nan 0.000 0.486 155 A N 1.394 124.222 122.820 0.014 0.000 2.386 155 A HA 0.583 4.903 4.320 -0.000 0.000 0.311 155 A C -0.865 176.731 177.584 0.020 0.000 1.068 155 A CA -0.657 51.391 52.037 0.019 0.000 0.743 155 A CB 2.091 21.102 19.000 0.019 0.000 1.258 155 A HN 0.032 nan 8.150 nan 0.000 0.429 156 V N 2.373 122.301 119.914 0.024 0.000 2.531 156 V HA 0.453 4.573 4.120 -0.000 0.000 0.301 156 V C -0.373 175.736 176.094 0.025 0.000 1.034 156 V CA -0.617 61.696 62.300 0.023 0.000 0.865 156 V CB 1.606 33.441 31.823 0.019 0.000 0.995 156 V HN 0.671 nan 8.190 nan 0.000 0.424 157 V N 3.912 123.835 119.914 0.015 0.000 2.439 157 V HA 0.980 5.100 4.120 -0.000 0.000 0.282 157 V C 0.694 176.770 176.094 -0.029 0.000 1.039 157 V CA 0.434 62.730 62.300 -0.008 0.000 0.913 157 V CB 0.997 32.809 31.823 -0.019 0.000 0.983 157 V HN 1.149 nan 8.190 nan 0.000 0.460 158 G N 2.518 111.281 108.800 -0.062 0.000 2.430 158 G HA2 0.691 4.651 3.960 -0.000 0.000 0.300 158 G HA3 0.691 4.651 3.960 -0.000 0.000 0.300 158 G C -0.656 174.171 174.900 -0.121 0.000 1.330 158 G CA 0.002 45.062 45.100 -0.066 0.000 0.813 158 G HN 0.921 nan 8.290 nan 0.000 0.487 159 A N -0.856 121.943 122.820 -0.035 0.000 2.445 159 A HA 0.721 5.041 4.320 -0.000 0.000 0.270 159 A C 2.118 179.900 177.584 0.330 0.000 1.495 159 A CA 1.176 53.251 52.037 0.063 0.000 0.840 159 A CB -0.631 18.490 19.000 0.201 0.000 1.472 159 A HN 2.045 nan 8.150 nan 0.000 0.541 160 G N -0.945 108.141 108.800 0.477 0.000 2.553 160 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 160 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 160 G C 1.407 176.406 174.900 0.166 0.000 1.195 160 G CA 1.596 46.885 45.100 0.316 0.000 0.779 160 G HN 0.824 nan 8.290 nan 0.000 0.577 161 L N 0.414 121.717 121.223 0.133 0.000 2.017 161 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 161 L C 2.586 179.446 176.870 -0.016 0.000 1.073 161 L CA 1.377 56.239 54.840 0.037 0.000 0.745 161 L CB -0.308 41.752 42.059 0.002 0.000 0.894 161 L HN 0.124 nan 8.230 nan 0.000 0.432 162 I N -0.319 120.240 120.570 -0.018 0.000 2.226 162 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 162 I C 2.366 178.491 176.117 0.014 0.000 1.100 162 I CA 1.672 62.947 61.300 -0.042 0.000 1.374 162 I CB -1.666 36.323 38.000 -0.018 0.000 1.057 162 I HN 0.339 nan 8.210 nan 0.000 0.413 163 T N 0.631 115.229 114.554 0.074 0.000 2.708 163 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 163 T C 1.555 176.285 174.700 0.050 0.000 1.037 163 T CA 1.493 63.648 62.100 0.091 0.000 1.146 163 T CB -0.194 68.785 68.868 0.185 0.000 0.865 163 T HN 0.266 nan 8.240 nan 0.000 0.435 164 D N 1.108 121.531 120.400 0.038 0.000 2.097 164 D HA -0.013 4.627 4.640 -0.000 0.000 0.195 164 D C 2.190 178.488 176.300 -0.004 0.000 0.989 164 D CA 0.813 54.820 54.000 0.011 0.000 0.827 164 D CB -0.405 40.397 40.800 0.004 0.000 0.966 164 D HN 0.306 nan 8.370 nan 0.000 0.456 165 L N 0.670 121.883 121.223 -0.017 0.000 2.046 165 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 165 L C 2.572 179.431 176.870 -0.017 0.000 1.077 165 L CA 1.103 55.926 54.840 -0.029 0.000 0.747 165 L CB -0.450 41.574 42.059 -0.058 0.000 0.896 165 L HN -0.030 nan 8.230 nan 0.000 0.432 166 A N -0.346 122.470 122.820 -0.007 0.000 1.902 166 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 166 A C 2.249 179.836 177.584 0.005 0.000 1.181 166 A CA 1.506 53.544 52.037 0.002 0.000 0.623 166 A CB -0.342 18.665 19.000 0.013 0.000 0.818 166 A HN 0.344 nan 8.150 nan 0.000 0.443 167 E N -0.389 119.816 120.200 0.009 0.000 2.047 167 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 167 E C 2.026 178.626 176.600 0.001 0.000 0.987 167 E CA 1.322 57.726 56.400 0.008 0.000 0.799 167 E CB -0.473 29.233 29.700 0.010 0.000 0.752 167 E HN 0.871 nan 8.360 nan 0.000 0.449 168 E N 0.689 120.887 120.200 -0.004 0.000 2.160 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 168 E C 1.610 178.205 176.600 -0.007 0.000 0.991 168 E CA 1.160 57.556 56.400 -0.008 0.000 0.810 168 E CB -0.013 29.680 29.700 -0.013 0.000 0.742 168 E HN 0.131 nan 8.360 nan 0.000 0.466 169 A N -0.137 122.679 122.820 -0.007 0.000 2.238 169 A HA 0.271 4.591 4.320 -0.000 0.000 0.208 169 A C 1.688 179.271 177.584 -0.002 0.000 1.177 169 A CA 0.924 52.957 52.037 -0.006 0.000 0.804 169 A CB -0.196 18.800 19.000 -0.007 0.000 0.823 169 A HN 0.527 nan 8.150 nan 0.000 0.482 170 G N -1.932 106.867 108.800 -0.000 0.000 2.159 170 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 170 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 170 G C 0.147 175.049 174.900 0.004 0.000 0.986 170 G CA 0.326 45.427 45.100 0.001 0.000 0.651 170 G HN 0.380 nan 8.290 nan 0.000 0.523 171 M N 0.577 120.180 119.600 0.006 0.000 2.649 171 M HA 0.494 4.974 4.480 -0.000 0.000 0.294 171 M C 0.423 176.732 176.300 0.014 0.000 1.206 171 M CA -0.445 54.860 55.300 0.009 0.000 0.928 171 M CB 1.221 33.827 32.600 0.010 0.000 1.571 171 M HN 0.015 nan 8.290 nan 0.000 0.501 172 T N 1.307 115.871 114.554 0.018 0.000 2.737 172 T HA 0.338 4.688 4.350 -0.000 0.000 0.296 172 T C 0.225 174.946 174.700 0.035 0.000 0.922 172 T CA -0.479 61.637 62.100 0.026 0.000 1.079 172 T CB 0.220 69.104 68.868 0.026 0.000 0.892 172 T HN 0.751 nan 8.240 nan 0.000 0.514 173 G N 3.072 111.898 108.800 0.043 0.000 2.339 173 G HA2 0.578 4.538 3.960 -0.000 0.000 0.287 173 G HA3 0.578 4.538 3.960 -0.000 0.000 0.287 173 G C -0.492 174.460 174.900 0.087 0.000 1.163 173 G CA -0.530 44.606 45.100 0.060 0.000 0.872 173 G HN 0.748 nan 8.290 nan 0.000 0.464 174 I N 2.352 122.979 120.570 0.094 0.000 2.410 174 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 174 I C -0.606 175.587 176.117 0.126 0.000 1.009 174 I CA -0.779 60.597 61.300 0.127 0.000 1.111 174 I CB 1.834 39.900 38.000 0.110 0.000 1.262 174 I HN 0.416 nan 8.210 nan 0.000 0.443 175 F N 6.693 126.638 119.950 -0.008 0.000 2.495 175 F HA 0.187 4.714 4.527 -0.000 0.000 0.365 175 F C 1.078 176.760 175.800 -0.196 0.000 1.090 175 F CA 0.172 58.130 58.000 -0.070 0.000 1.235 175 F CB 0.829 39.800 39.000 -0.049 0.000 1.119 175 F HN 0.445 nan 8.300 nan 0.000 0.562 176 I N 5.343 125.382 120.570 -0.884 0.000 2.761 176 I HA -0.112 4.058 4.170 -0.000 0.000 0.261 176 I C -0.422 175.158 176.117 -0.894 0.000 1.198 176 I CA 0.348 61.175 61.300 -0.789 0.000 1.482 176 I CB -0.107 37.454 38.000 -0.731 0.000 1.100 176 I HN 0.392 nan 8.210 nan 0.000 0.445 177 Y N 0.515 120.303 120.300 -0.853 0.000 2.330 177 Y HA 0.327 4.877 4.550 -0.000 0.000 0.336 177 Y C 0.697 176.399 175.900 -0.331 0.000 1.036 177 Y CA -0.974 56.867 58.100 -0.432 0.000 1.125 177 Y CB 1.259 39.560 38.460 -0.265 0.000 1.194 177 Y HN -0.041 nan 8.280 nan 0.000 0.469 178 S N 0.845 116.514 115.700 -0.050 0.000 2.690 178 S HA 0.688 5.158 4.470 -0.000 0.000 0.291 178 S C 1.076 175.771 174.600 0.157 0.000 1.138 178 S CA -0.340 57.866 58.200 0.010 0.000 1.013 178 S CB 1.650 64.991 63.200 0.235 0.000 1.053 178 S HN 0.827 nan 8.310 nan 0.000 0.539 179 A N 1.591 124.515 122.820 0.174 0.000 1.917 179 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 179 A C 2.370 180.029 177.584 0.126 0.000 1.182 179 A CA 2.187 54.302 52.037 0.131 0.000 0.633 179 A CB -1.751 17.319 19.000 0.117 0.000 0.819 179 A HN 1.422 nan 8.150 nan 0.000 0.448 180 A N -1.130 121.785 122.820 0.159 0.000 1.902 180 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 180 A C 2.322 179.976 177.584 0.115 0.000 1.181 180 A CA 2.366 54.483 52.037 0.133 0.000 0.623 180 A CB -1.291 17.799 19.000 0.151 0.000 0.818 180 A HN 0.462 nan 8.150 nan 0.000 0.443 181 T N -0.367 114.273 114.554 0.143 0.000 2.737 181 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 181 T C 1.883 176.671 174.700 0.146 0.000 1.038 181 T CA 1.542 63.727 62.100 0.142 0.000 1.144 181 T CB -0.466 68.522 68.868 0.200 0.000 0.866 181 T HN 0.151 nan 8.240 nan 0.000 0.434 182 V N 1.566 121.569 119.914 0.149 0.000 2.343 182 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 182 V C 2.645 178.791 176.094 0.086 0.000 1.051 182 V CA 1.780 64.158 62.300 0.130 0.000 1.036 182 V CB -0.642 31.243 31.823 0.103 0.000 0.654 182 V HN 0.372 nan 8.190 nan 0.000 0.451 183 R N -0.160 120.385 120.500 0.075 0.000 2.083 183 R HA -0.275 4.065 4.340 -0.000 0.000 0.237 183 R C 2.427 178.844 176.300 0.196 0.000 1.137 183 R CA 2.262 58.461 56.100 0.166 0.000 0.951 183 R CB -0.287 30.116 30.300 0.170 0.000 0.851 183 R HN 0.479 nan 8.270 nan 0.000 0.434 184 Q N 0.351 120.231 119.800 0.133 0.000 2.050 184 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 184 Q C 1.883 177.917 176.000 0.057 0.000 0.980 184 Q CA 2.349 58.208 55.803 0.093 0.000 0.840 184 Q CB -0.467 28.304 28.738 0.056 0.000 0.898 184 Q HN 0.446 nan 8.270 nan 0.000 0.424 185 A N -0.505 122.359 122.820 0.073 0.000 1.883 185 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 185 A C 1.969 179.533 177.584 -0.035 0.000 1.186 185 A CA 1.609 53.669 52.037 0.038 0.000 0.624 185 A CB -1.036 18.014 19.000 0.083 0.000 0.822 185 A HN 0.456 nan 8.150 nan 0.000 0.444 186 F N 0.204 119.968 119.950 -0.311 0.000 2.095 186 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 186 F C 3.015 178.383 175.800 -0.719 0.000 1.104 186 F CA 1.448 59.094 58.000 -0.589 0.000 1.232 186 F CB -0.829 37.677 39.000 -0.823 0.000 0.987 186 F HN 0.257 nan 8.300 nan 0.000 0.475 187 S N -0.217 115.239 115.700 -0.407 0.000 2.365 187 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 187 S C 1.882 176.409 174.600 -0.121 0.000 1.039 187 S CA 1.949 60.039 58.200 -0.183 0.000 1.033 187 S CB -0.426 62.855 63.200 0.136 0.000 0.887 187 S HN 0.319 nan 8.310 nan 0.000 0.447 188 D N 1.088 121.431 120.400 -0.095 0.000 2.117 188 D HA 0.050 4.690 4.640 -0.000 0.000 0.198 188 D C 2.224 178.449 176.300 -0.125 0.000 0.982 188 D CA 1.261 55.214 54.000 -0.079 0.000 0.828 188 D CB -0.687 40.082 40.800 -0.051 0.000 0.967 188 D HN 0.478 nan 8.370 nan 0.000 0.464 189 A N 0.908 123.613 122.820 -0.191 0.000 1.898 189 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 189 A C 2.363 179.805 177.584 -0.236 0.000 1.181 189 A CA 0.818 52.714 52.037 -0.236 0.000 0.620 189 A CB -0.700 18.092 19.000 -0.347 0.000 0.819 189 A HN 0.188 nan 8.150 nan 0.000 0.442 190 L N -0.523 120.539 121.223 -0.268 0.000 2.083 190 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 190 L C 2.408 179.202 176.870 -0.127 0.000 1.083 190 L CA 1.880 56.597 54.840 -0.205 0.000 0.752 190 L CB -0.814 41.124 42.059 -0.202 0.000 0.899 190 L HN 0.451 nan 8.230 nan 0.000 0.433 191 D N 0.394 120.733 120.400 -0.103 0.000 2.084 191 D HA -0.257 4.383 4.640 -0.000 0.000 0.194 191 D C 2.346 178.604 176.300 -0.070 0.000 0.990 191 D CA 1.418 55.379 54.000 -0.064 0.000 0.826 191 D CB -0.033 40.742 40.800 -0.042 0.000 0.971 191 D HN 0.122 nan 8.370 nan 0.000 0.453 192 M N -0.259 119.292 119.600 -0.083 0.000 2.082 192 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 192 M C 1.832 178.079 176.300 -0.087 0.000 1.069 192 M CA 1.942 57.195 55.300 -0.079 0.000 1.102 192 M CB -0.301 32.248 32.600 -0.085 0.000 1.336 192 M HN 0.038 nan 8.290 nan 0.000 0.404 193 T N -0.115 114.372 114.554 -0.111 0.000 2.708 193 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 193 T C 1.751 176.395 174.700 -0.092 0.000 1.037 193 T CA 1.701 63.732 62.100 -0.115 0.000 1.146 193 T CB -0.418 68.361 68.868 -0.147 0.000 0.865 193 T HN 0.457 nan 8.240 nan 0.000 0.435 194 R N 0.579 121.029 120.500 -0.084 0.000 2.083 194 R HA -0.045 4.295 4.340 -0.000 0.000 0.237 194 R C 2.529 178.797 176.300 -0.053 0.000 1.137 194 R CA 1.561 57.623 56.100 -0.064 0.000 0.951 194 R CB -0.310 29.957 30.300 -0.055 0.000 0.851 194 R HN 0.376 nan 8.270 nan 0.000 0.434 195 M N 0.144 119.713 119.600 -0.051 0.000 2.117 195 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 195 M C 2.443 178.716 176.300 -0.046 0.000 1.065 195 M CA 2.085 57.359 55.300 -0.043 0.000 1.114 195 M CB -0.218 32.359 32.600 -0.039 0.000 1.361 195 M HN 0.303 nan 8.290 nan 0.000 0.408 196 S N 0.598 116.265 115.700 -0.055 0.000 2.423 196 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 196 S C 1.742 176.310 174.600 -0.055 0.000 1.014 196 S CA 0.887 59.053 58.200 -0.056 0.000 0.965 196 S CB -0.707 62.453 63.200 -0.067 0.000 0.785 196 S HN 0.472 nan 8.310 nan 0.000 0.495 197 L N 1.420 122.609 121.223 -0.057 0.000 2.044 197 L HA 0.056 4.396 4.340 -0.000 0.000 0.205 197 L C 1.987 178.833 176.870 -0.040 0.000 1.075 197 L CA 0.921 55.730 54.840 -0.052 0.000 0.747 197 L CB -0.547 41.479 42.059 -0.055 0.000 0.903 197 L HN 0.451 nan 8.230 nan 0.000 0.435 198 R N 0.000 120.478 120.500 -0.037 0.000 2.786 198 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 198 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 198 R CB 0.000 30.285 30.300 -0.026 0.000 0.687 198 R HN 0.000 nan 8.270 nan 0.000 0.535