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 2nox_1_L DATA FIRST_RESID 40 DATA SEQUENCE DMSYGDYLGL DQILSAQHPL SPDHNEMLFI VQHQTTELWM KLMLHELRAA DATA SEQUENCE RDGVKSDQLQ PAFKMLARVS RIMDQLVQAW NVLATMTPPE YSAMRPYLGA DATA SEQUENCE SSGFQSYQYR EIEFILGNKN AAMLRPHAHR PEHLELVETA LHTPSMYDEA DATA SEQUENCE IRLMARRGFQ IDPEVVERDW TQPTQYNASV EAAWLEVYRN PSAHWELYEL DATA SEQUENCE GEKFVDLEDA FRQWRFRHVT TVERVIGFKR GTGGTEGVSY LRRMLDVVLF DATA SEQUENCE PELWKLRTDL 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 40 D HA 0.000 nan 4.640 nan 0.000 0.175 40 D C 0.000 176.311 176.300 0.018 0.000 2.045 40 D CA 0.000 54.006 54.000 0.011 0.000 0.868 40 D CB 0.000 40.806 40.800 0.010 0.000 0.688 41 M N 2.699 122.310 119.600 0.018 0.000 2.129 41 M HA 0.430 4.910 4.480 -0.000 0.000 0.348 41 M C -0.212 176.119 176.300 0.051 0.000 1.116 41 M CA -0.345 54.976 55.300 0.035 0.000 1.022 41 M CB 1.016 33.637 32.600 0.035 0.000 1.599 41 M HN 0.405 nan 8.290 nan 0.000 0.449 42 S N 3.677 119.421 115.700 0.074 0.000 2.610 42 S HA 0.164 4.634 4.470 -0.000 0.000 0.273 42 S C 0.803 175.505 174.600 0.169 0.000 1.274 42 S CA -0.659 57.606 58.200 0.110 0.000 1.023 42 S CB 0.756 64.015 63.200 0.099 0.000 0.962 42 S HN 0.849 nan 8.310 nan 0.000 0.523 43 Y N 3.049 123.384 120.300 0.058 0.000 2.003 43 Y HA -0.293 4.256 4.550 -0.000 0.000 0.261 43 Y C 2.378 178.330 175.900 0.088 0.000 1.211 43 Y CA 2.563 60.715 58.100 0.086 0.000 1.098 43 Y CB -1.161 37.327 38.460 0.046 0.000 0.925 43 Y HN 0.873 nan 8.280 nan 0.000 0.498 44 G N -0.640 108.270 108.800 0.184 0.000 2.469 44 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 44 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 44 G C 1.262 176.154 174.900 -0.013 0.000 1.150 44 G CA 1.288 46.415 45.100 0.045 0.000 0.763 44 G HN 0.474 nan 8.290 nan 0.000 0.561 45 D N -0.651 119.772 120.400 0.039 0.000 2.097 45 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 45 D C 1.985 178.297 176.300 0.020 0.000 0.984 45 D CA 0.825 54.842 54.000 0.028 0.000 0.826 45 D CB -0.500 40.331 40.800 0.052 0.000 0.973 45 D HN 0.347 nan 8.370 nan 0.000 0.460 46 Y N 1.238 121.496 120.300 -0.070 0.000 2.165 46 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 46 Y C 1.814 177.633 175.900 -0.134 0.000 1.155 46 Y CA 1.387 59.433 58.100 -0.090 0.000 1.164 46 Y CB -0.342 38.067 38.460 -0.084 0.000 0.978 46 Y HN -0.070 nan 8.280 nan 0.000 0.513 47 L N -0.237 120.766 121.223 -0.366 0.000 2.592 47 L HA 0.249 4.589 4.340 -0.000 0.000 0.227 47 L C 1.490 178.171 176.870 -0.316 0.000 1.127 47 L CA 0.434 54.990 54.840 -0.473 0.000 0.884 47 L CB -0.592 41.183 42.059 -0.473 0.000 1.065 47 L HN 0.408 nan 8.230 nan 0.000 0.457 48 G N 0.701 109.368 108.800 -0.222 0.000 2.323 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.292 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.292 48 G C 0.816 175.643 174.900 -0.121 0.000 1.040 48 G CA 0.310 45.321 45.100 -0.148 0.000 0.942 48 G HN 0.367 nan 8.290 nan 0.000 0.506 49 L N -0.888 120.269 121.223 -0.111 0.000 2.217 49 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 49 L C 2.432 179.276 176.870 -0.043 0.000 1.107 49 L CA 1.225 56.016 54.840 -0.080 0.000 0.783 49 L CB -0.305 41.721 42.059 -0.054 0.000 0.919 49 L HN 0.169 nan 8.230 nan 0.000 0.442 50 D N 0.154 120.536 120.400 -0.029 0.000 2.149 50 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 50 D C 2.252 178.543 176.300 -0.015 0.000 0.990 50 D CA 1.242 55.235 54.000 -0.012 0.000 0.839 50 D CB -0.010 40.787 40.800 -0.006 0.000 0.948 50 D HN 0.466 nan 8.370 nan 0.000 0.460 51 Q N -0.307 119.475 119.800 -0.030 0.000 2.061 51 Q HA 0.012 4.352 4.340 -0.000 0.000 0.195 51 Q C 2.346 178.324 176.000 -0.037 0.000 0.967 51 Q CA 0.407 56.194 55.803 -0.026 0.000 0.829 51 Q CB 0.275 28.991 28.738 -0.037 0.000 0.900 51 Q HN 0.232 nan 8.270 nan 0.000 0.450 52 I N 0.591 121.123 120.570 -0.063 0.000 2.226 52 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 52 I C 1.522 177.597 176.117 -0.071 0.000 1.100 52 I CA 1.165 62.417 61.300 -0.080 0.000 1.374 52 I CB -0.396 37.538 38.000 -0.109 0.000 1.057 52 I HN 0.238 nan 8.210 nan 0.000 0.413 53 L N 0.602 121.790 121.223 -0.057 0.000 2.653 53 L HA 0.086 4.426 4.340 -0.000 0.000 0.232 53 L C 1.234 178.071 176.870 -0.055 0.000 1.169 53 L CA 0.589 55.397 54.840 -0.054 0.000 0.951 53 L CB -0.830 41.209 42.059 -0.033 0.000 1.181 53 L HN 0.233 nan 8.230 nan 0.000 0.460 54 S N -2.974 112.697 115.700 -0.049 0.000 2.977 54 S HA 0.443 4.913 4.470 -0.000 0.000 0.250 54 S C 0.830 175.407 174.600 -0.038 0.000 1.005 54 S CA 0.150 58.330 58.200 -0.033 0.000 1.081 54 S CB 0.540 63.764 63.200 0.040 0.000 1.018 54 S HN 0.088 nan 8.310 nan 0.000 0.539 55 A N 0.591 123.335 122.820 -0.127 0.000 2.535 55 A HA 0.525 4.845 4.320 -0.000 0.000 0.273 55 A C 0.077 177.481 177.584 -0.299 0.000 1.267 55 A CA -0.275 51.698 52.037 -0.106 0.000 0.940 55 A CB 0.112 19.098 19.000 -0.023 0.000 1.101 55 A HN 0.413 nan 8.150 nan 0.000 0.521 56 Q N 1.649 121.110 119.800 -0.565 0.000 2.425 56 Q HA 0.417 4.757 4.340 -0.000 0.000 0.254 56 Q C -1.253 174.407 176.000 -0.567 0.000 1.032 56 Q CA 0.113 55.670 55.803 -0.410 0.000 0.798 56 Q CB 0.785 29.395 28.738 -0.214 0.000 1.210 56 Q HN 0.454 nan 8.270 nan 0.000 0.491 57 H N 2.440 121.518 119.070 0.014 0.000 2.854 57 H HA 0.315 4.871 4.556 -0.000 0.000 0.275 57 H C -2.398 172.935 175.328 0.008 0.000 1.198 57 H CA -1.973 54.080 56.048 0.008 0.000 1.489 57 H CB 0.926 30.695 29.762 0.012 0.000 1.519 57 H HN 0.398 nan 8.280 nan 0.000 0.503 58 P HA 0.038 nan 4.420 nan 0.000 0.276 58 P C 0.851 178.145 177.300 -0.010 0.000 1.235 58 P CA -0.589 62.520 63.100 0.015 0.000 0.772 58 P CB 1.376 33.055 31.700 -0.035 0.000 0.871 59 L N 1.222 122.432 121.223 -0.021 0.000 2.179 59 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 59 L C 1.337 178.053 176.870 -0.256 0.000 1.096 59 L CA 1.313 56.142 54.840 -0.018 0.000 0.779 59 L CB -1.379 40.733 42.059 0.089 0.000 0.922 59 L HN 0.427 nan 8.230 nan 0.000 0.443 60 S N 0.371 115.783 115.700 -0.480 0.000 2.669 60 S HA 0.372 4.842 4.470 -0.000 0.000 0.270 60 S C -1.820 172.480 174.600 -0.500 0.000 1.225 60 S CA -0.872 56.730 58.200 -0.996 0.000 0.991 60 S CB 1.251 63.974 63.200 -0.794 0.000 0.987 60 S HN 0.075 nan 8.310 nan 0.000 0.552 61 P HA 0.220 nan 4.420 nan 0.000 0.261 61 P C -0.391 176.832 177.300 -0.128 0.000 1.352 61 P CA -0.059 62.919 63.100 -0.204 0.000 0.891 61 P CB -0.213 31.399 31.700 -0.147 0.000 1.383 62 D N 0.215 120.522 120.400 -0.156 0.000 2.350 62 D HA -0.054 4.586 4.640 -0.000 0.000 0.249 62 D C 0.886 177.178 176.300 -0.014 0.000 1.119 62 D CA -0.129 53.832 54.000 -0.065 0.000 0.886 62 D CB 0.955 41.705 40.800 -0.083 0.000 1.195 62 D HN 0.097 nan 8.370 nan 0.000 0.437 63 H N 3.782 122.832 119.070 -0.033 0.000 2.489 63 H HA -0.034 4.521 4.556 -0.000 0.000 0.293 63 H C 0.790 176.122 175.328 0.006 0.000 1.066 63 H CA 1.627 57.668 56.048 -0.012 0.000 1.305 63 H CB 0.318 30.078 29.762 -0.003 0.000 1.386 63 H HN 0.360 nan 8.280 nan 0.000 0.551 64 N N 0.214 118.871 118.700 -0.071 0.000 2.280 64 N HA -0.062 4.678 4.740 -0.000 0.000 0.192 64 N C 1.167 176.670 175.510 -0.012 0.000 1.109 64 N CA 0.372 53.387 53.050 -0.058 0.000 0.855 64 N CB 0.318 38.855 38.487 0.083 0.000 0.974 64 N HN 0.628 nan 8.380 nan 0.000 0.482 65 E N 0.908 121.084 120.200 -0.041 0.000 2.216 65 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 65 E C 1.886 178.535 176.600 0.081 0.000 0.988 65 E CA 0.365 56.783 56.400 0.031 0.000 0.834 65 E CB 0.149 29.825 29.700 -0.040 0.000 0.772 65 E HN 0.004 nan 8.360 nan 0.000 0.479 66 M N 0.789 120.373 119.600 -0.027 0.000 2.106 66 M HA -0.160 4.320 4.480 -0.000 0.000 0.259 66 M C 1.990 178.297 176.300 0.012 0.000 1.068 66 M CA 1.146 56.427 55.300 -0.032 0.000 1.100 66 M CB -0.388 32.149 32.600 -0.104 0.000 1.351 66 M HN 0.331 nan 8.290 nan 0.000 0.404 67 L N -0.381 120.852 121.223 0.016 0.000 1.989 67 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 67 L C 2.144 179.091 176.870 0.127 0.000 1.071 67 L CA 2.023 56.896 54.840 0.055 0.000 0.749 67 L CB -1.412 40.688 42.059 0.067 0.000 0.890 67 L HN 0.428 nan 8.230 nan 0.000 0.431 68 F N -0.038 119.952 119.950 0.067 0.000 2.120 68 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 68 F C 2.126 178.061 175.800 0.225 0.000 1.095 68 F CA 2.205 60.303 58.000 0.164 0.000 1.249 68 F CB -0.248 38.866 39.000 0.189 0.000 0.995 68 F HN 0.151 nan 8.300 nan 0.000 0.480 69 I N -1.132 119.565 120.570 0.211 0.000 2.162 69 I HA -0.247 3.922 4.170 -0.000 0.000 0.238 69 I C 2.252 178.378 176.117 0.015 0.000 1.076 69 I CA 1.069 62.421 61.300 0.086 0.000 1.353 69 I CB -0.704 37.343 38.000 0.078 0.000 1.063 69 I HN -0.113 nan 8.210 nan 0.000 0.408 70 V N 0.730 120.641 119.914 -0.004 0.000 2.392 70 V HA -0.332 3.788 4.120 -0.000 0.000 0.249 70 V C 2.488 178.542 176.094 -0.068 0.000 1.059 70 V CA 2.201 64.477 62.300 -0.040 0.000 1.051 70 V CB -0.775 31.023 31.823 -0.042 0.000 0.658 70 V HN 0.502 nan 8.190 nan 0.000 0.455 71 Q N -0.278 119.466 119.800 -0.092 0.000 2.124 71 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 71 Q C 2.037 177.885 176.000 -0.254 0.000 0.977 71 Q CA 2.135 57.821 55.803 -0.195 0.000 0.850 71 Q CB -0.283 28.303 28.738 -0.253 0.000 0.901 71 Q HN 0.786 nan 8.270 nan 0.000 0.429 72 H N -0.394 118.523 119.070 -0.254 0.000 2.299 72 H HA -0.056 4.500 4.556 -0.000 0.000 0.302 72 H C 2.102 177.334 175.328 -0.161 0.000 1.078 72 H CA 1.920 57.830 56.048 -0.230 0.000 1.323 72 H CB 0.135 29.737 29.762 -0.266 0.000 1.381 72 H HN 0.379 nan 8.280 nan 0.000 0.498 73 Q N -0.324 119.472 119.800 -0.006 0.000 2.084 73 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 73 Q C 2.398 178.338 176.000 -0.099 0.000 0.978 73 Q CA 1.964 57.734 55.803 -0.056 0.000 0.844 73 Q CB -0.121 28.578 28.738 -0.064 0.000 0.898 73 Q HN 0.630 nan 8.270 nan 0.000 0.426 74 T N -1.638 112.853 114.554 -0.105 0.000 2.788 74 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 74 T C 1.971 176.635 174.700 -0.060 0.000 1.044 74 T CA 1.644 63.666 62.100 -0.131 0.000 1.139 74 T CB -0.592 68.226 68.868 -0.083 0.000 0.867 74 T HN 0.123 nan 8.240 nan 0.000 0.454 75 T N 1.780 116.314 114.554 -0.032 0.000 2.737 75 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 75 T C 2.008 176.706 174.700 -0.003 0.000 1.038 75 T CA 1.147 63.261 62.100 0.022 0.000 1.144 75 T CB -0.272 68.567 68.868 -0.047 0.000 0.866 75 T HN 0.409 nan 8.240 nan 0.000 0.434 76 E N 1.138 121.305 120.200 -0.056 0.000 2.070 76 E HA -0.093 4.257 4.350 -0.000 0.000 0.197 76 E C 2.335 178.873 176.600 -0.103 0.000 1.004 76 E CA 0.912 57.257 56.400 -0.092 0.000 0.805 76 E CB -0.469 29.166 29.700 -0.107 0.000 0.744 76 E HN 0.456 nan 8.360 nan 0.000 0.451 77 L N -0.875 120.264 121.223 -0.139 0.000 2.017 77 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 77 L C 2.515 179.290 176.870 -0.159 0.000 1.073 77 L CA 1.416 56.132 54.840 -0.207 0.000 0.745 77 L CB -0.564 41.295 42.059 -0.333 0.000 0.894 77 L HN 0.250 nan 8.230 nan 0.000 0.432 78 W N -0.449 120.787 121.300 -0.106 0.000 2.350 78 W HA -0.209 4.450 4.660 -0.000 0.000 0.289 78 W C 2.665 179.113 176.519 -0.118 0.000 1.215 78 W CA 0.472 57.755 57.345 -0.104 0.000 1.236 78 W CB -0.154 29.245 29.460 -0.101 0.000 1.130 78 W HN 0.108 nan 8.180 nan 0.000 0.541 79 M N -0.120 119.528 119.600 0.078 0.000 2.229 79 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 79 M C 2.217 178.496 176.300 -0.034 0.000 1.063 79 M CA 1.428 56.711 55.300 -0.028 0.000 1.114 79 M CB -0.466 32.080 32.600 -0.090 0.000 1.387 79 M HN -0.075 nan 8.290 nan 0.000 0.420 80 K N 0.665 121.039 120.400 -0.043 0.000 2.032 80 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 80 K C 1.896 178.500 176.600 0.007 0.000 1.048 80 K CA 1.319 57.581 56.287 -0.041 0.000 0.927 80 K CB -0.169 32.285 32.500 -0.078 0.000 0.712 80 K HN 0.159 nan 8.250 nan 0.000 0.441 81 L N 1.199 122.443 121.223 0.035 0.000 2.093 81 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 81 L C 2.219 179.163 176.870 0.124 0.000 1.085 81 L CA 1.588 56.484 54.840 0.093 0.000 0.755 81 L CB -0.388 41.777 42.059 0.178 0.000 0.904 81 L HN 0.281 nan 8.230 nan 0.000 0.435 82 M N -1.691 117.956 119.600 0.078 0.000 2.175 82 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 82 M C 2.099 178.404 176.300 0.010 0.000 1.063 82 M CA 1.568 56.878 55.300 0.017 0.000 1.119 82 M CB -0.040 32.525 32.600 -0.058 0.000 1.377 82 M HN 0.348 nan 8.290 nan 0.000 0.415 83 L N -0.984 120.248 121.223 0.015 0.000 1.994 83 L HA -0.277 4.063 4.340 -0.000 0.000 0.208 83 L C 2.514 179.419 176.870 0.057 0.000 1.071 83 L CA 1.730 56.580 54.840 0.016 0.000 0.745 83 L CB -1.000 41.063 42.059 0.007 0.000 0.892 83 L HN 0.376 nan 8.230 nan 0.000 0.431 84 H N 0.301 119.364 119.070 -0.013 0.000 2.292 84 H HA -0.234 4.322 4.556 -0.000 0.000 0.292 84 H C 2.222 177.548 175.328 -0.004 0.000 1.100 84 H CA 2.237 58.282 56.048 -0.005 0.000 1.238 84 H CB 0.141 29.902 29.762 -0.000 0.000 1.355 84 H HN 0.218 nan 8.280 nan 0.000 0.484 85 E N 0.089 120.326 120.200 0.060 0.000 2.072 85 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 85 E C 2.711 179.282 176.600 -0.047 0.000 0.985 85 E CA 0.839 57.232 56.400 -0.011 0.000 0.801 85 E CB -0.282 29.441 29.700 0.038 0.000 0.750 85 E HN 0.519 nan 8.360 nan 0.000 0.452 86 L N 0.387 121.592 121.223 -0.029 0.000 2.056 86 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 86 L C 2.699 179.550 176.870 -0.032 0.000 1.078 86 L CA 1.098 55.921 54.840 -0.027 0.000 0.749 86 L CB -0.233 41.817 42.059 -0.014 0.000 0.901 86 L HN 0.039 nan 8.230 nan 0.000 0.433 87 R N -0.238 120.236 120.500 -0.043 0.000 2.073 87 R HA -0.139 4.200 4.340 -0.000 0.000 0.234 87 R C 2.449 178.702 176.300 -0.079 0.000 1.134 87 R CA 1.352 57.422 56.100 -0.049 0.000 0.952 87 R CB -0.598 29.674 30.300 -0.046 0.000 0.850 87 R HN 0.337 nan 8.270 nan 0.000 0.433 88 A N 1.384 124.125 122.820 -0.132 0.000 1.892 88 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 88 A C 2.380 179.912 177.584 -0.086 0.000 1.188 88 A CA 2.078 54.035 52.037 -0.132 0.000 0.631 88 A CB -0.855 18.033 19.000 -0.186 0.000 0.822 88 A HN 0.447 nan 8.150 nan 0.000 0.447 89 A N -0.926 121.851 122.820 -0.073 0.000 1.969 89 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 89 A C 2.217 179.772 177.584 -0.047 0.000 1.169 89 A CA 1.621 53.621 52.037 -0.061 0.000 0.635 89 A CB -0.435 18.532 19.000 -0.056 0.000 0.810 89 A HN 0.570 nan 8.150 nan 0.000 0.445 90 R N -0.372 120.110 120.500 -0.030 0.000 2.092 90 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 90 R C 1.266 177.550 176.300 -0.026 0.000 1.119 90 R CA 1.580 57.675 56.100 -0.008 0.000 0.970 90 R CB -0.240 30.062 30.300 0.003 0.000 0.864 90 R HN 0.383 nan 8.270 nan 0.000 0.440 91 D N -0.613 119.762 120.400 -0.042 0.000 2.178 91 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 91 D C 1.639 177.911 176.300 -0.047 0.000 0.980 91 D CA 1.462 55.435 54.000 -0.045 0.000 0.842 91 D CB -0.371 40.399 40.800 -0.051 0.000 0.948 91 D HN 0.485 nan 8.370 nan 0.000 0.472 92 G N 0.354 109.119 108.800 -0.059 0.000 2.402 92 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.216 92 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.216 92 G C 1.872 176.729 174.900 -0.071 0.000 1.162 92 G CA 0.569 45.623 45.100 -0.076 0.000 0.777 92 G HN 0.225 nan 8.290 nan 0.000 0.539 93 V N 2.102 121.986 119.914 -0.050 0.000 2.332 93 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 93 V C 2.852 178.937 176.094 -0.014 0.000 1.055 93 V CA 2.445 64.736 62.300 -0.016 0.000 1.038 93 V CB -0.379 31.471 31.823 0.046 0.000 0.651 93 V HN 0.642 nan 8.190 nan 0.000 0.450 94 K N -0.682 119.705 120.400 -0.022 0.000 2.365 94 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 94 K C 1.780 178.366 176.600 -0.023 0.000 1.042 94 K CA 1.197 57.470 56.287 -0.023 0.000 0.987 94 K CB -0.144 32.337 32.500 -0.033 0.000 0.779 94 K HN 0.327 nan 8.250 nan 0.000 0.484 95 S N 1.533 117.215 115.700 -0.030 0.000 2.593 95 S HA -0.036 4.434 4.470 -0.000 0.000 0.217 95 S C -0.280 174.302 174.600 -0.029 0.000 0.966 95 S CA 0.076 58.259 58.200 -0.029 0.000 0.914 95 S CB -0.380 62.798 63.200 -0.036 0.000 0.776 95 S HN 0.383 nan 8.310 nan 0.000 0.523 96 D N 2.281 122.663 120.400 -0.029 0.000 2.706 96 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 96 D C -0.434 175.834 176.300 -0.053 0.000 1.184 96 D CA 0.717 54.698 54.000 -0.032 0.000 0.628 96 D CB -0.899 39.894 40.800 -0.011 0.000 1.019 96 D HN 0.492 nan 8.370 nan 0.000 0.415 97 Q N 0.286 120.039 119.800 -0.078 0.000 2.721 97 Q HA 0.248 4.588 4.340 -0.000 0.000 0.257 97 Q C 1.356 177.249 176.000 -0.179 0.000 1.070 97 Q CA -0.478 55.265 55.803 -0.100 0.000 0.910 97 Q CB 0.867 29.560 28.738 -0.074 0.000 1.163 97 Q HN 0.362 nan 8.270 nan 0.000 0.501 98 L N 0.353 121.419 121.223 -0.260 0.000 2.270 98 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 98 L C 2.102 178.472 176.870 -0.833 0.000 1.104 98 L CA 0.703 55.209 54.840 -0.556 0.000 0.804 98 L CB 0.092 41.815 42.059 -0.560 0.000 0.937 98 L HN 0.523 nan 8.230 nan 0.000 0.450 99 Q N 0.180 119.729 119.800 -0.418 0.000 2.046 99 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 99 Q C -0.165 175.759 176.000 -0.126 0.000 0.975 99 Q CA 1.523 57.195 55.803 -0.219 0.000 0.836 99 Q CB -1.590 27.126 28.738 -0.038 0.000 0.896 99 Q HN 0.398 nan 8.270 nan 0.000 0.428 100 P HA -0.082 nan 4.420 nan 0.000 0.217 100 P C 1.020 178.281 177.300 -0.065 0.000 1.150 100 P CA 1.889 64.953 63.100 -0.060 0.000 0.832 100 P CB -0.176 31.489 31.700 -0.059 0.000 0.787 101 A N -1.006 121.725 122.820 -0.147 0.000 1.902 101 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 101 A C 1.925 179.516 177.584 0.012 0.000 1.181 101 A CA 1.411 53.381 52.037 -0.112 0.000 0.623 101 A CB -1.737 17.154 19.000 -0.182 0.000 0.818 101 A HN 0.023 nan 8.150 nan 0.000 0.443 102 F N 0.343 120.265 119.950 -0.046 0.000 2.091 102 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 102 F C 2.235 178.005 175.800 -0.049 0.000 1.103 102 F CA 1.469 59.435 58.000 -0.056 0.000 1.228 102 F CB -0.845 38.140 39.000 -0.026 0.000 0.984 102 F HN 0.283 nan 8.300 nan 0.000 0.477 103 K N 0.016 120.516 120.400 0.167 0.000 2.147 103 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 103 K C 2.007 178.634 176.600 0.044 0.000 1.049 103 K CA 1.266 57.604 56.287 0.085 0.000 0.936 103 K CB -0.136 32.401 32.500 0.062 0.000 0.722 103 K HN 0.240 nan 8.250 nan 0.000 0.446 104 M N 0.464 120.083 119.600 0.031 0.000 2.175 104 M HA -0.114 4.366 4.480 -0.000 0.000 0.264 104 M C 2.014 178.311 176.300 -0.004 0.000 1.063 104 M CA 1.277 56.581 55.300 0.007 0.000 1.119 104 M CB -0.073 32.517 32.600 -0.016 0.000 1.377 104 M HN 0.122 nan 8.290 nan 0.000 0.415 105 L N -0.372 120.851 121.223 0.000 0.000 2.156 105 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 105 L C 2.843 179.686 176.870 -0.045 0.000 1.095 105 L CA 0.654 55.472 54.840 -0.037 0.000 0.770 105 L CB -0.799 41.225 42.059 -0.059 0.000 0.914 105 L HN 0.280 nan 8.230 nan 0.000 0.439 106 A N 0.435 123.241 122.820 -0.023 0.000 1.883 106 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 106 A C 2.439 180.000 177.584 -0.038 0.000 1.186 106 A CA 1.968 53.985 52.037 -0.033 0.000 0.624 106 A CB -0.602 18.391 19.000 -0.011 0.000 0.822 106 A HN 0.354 nan 8.150 nan 0.000 0.444 107 R N -0.440 120.046 120.500 -0.023 0.000 2.096 107 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 107 R C 1.844 178.110 176.300 -0.058 0.000 1.127 107 R CA 1.576 57.659 56.100 -0.029 0.000 0.968 107 R CB -0.368 29.934 30.300 0.004 0.000 0.861 107 R HN 0.307 nan 8.270 nan 0.000 0.440 108 V N 0.415 120.296 119.914 -0.055 0.000 2.490 108 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 108 V C 2.160 178.192 176.094 -0.105 0.000 1.061 108 V CA 1.986 64.239 62.300 -0.079 0.000 1.064 108 V CB -0.151 31.630 31.823 -0.070 0.000 0.670 108 V HN 0.362 nan 8.190 nan 0.000 0.461 109 S N -0.777 114.871 115.700 -0.087 0.000 2.371 109 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 109 S C 2.160 176.697 174.600 -0.106 0.000 1.029 109 S CA 0.773 58.923 58.200 -0.082 0.000 0.978 109 S CB -0.222 62.938 63.200 -0.066 0.000 0.833 109 S HN 0.427 nan 8.310 nan 0.000 0.466 110 R N 1.254 121.684 120.500 -0.117 0.000 2.083 110 R HA 0.010 4.350 4.340 -0.000 0.000 0.237 110 R C 2.115 178.259 176.300 -0.260 0.000 1.137 110 R CA 1.165 57.175 56.100 -0.150 0.000 0.951 110 R CB -1.151 29.073 30.300 -0.126 0.000 0.851 110 R HN 0.456 nan 8.270 nan 0.000 0.434 111 I N 0.514 120.893 120.570 -0.318 0.000 2.226 111 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 111 I C 2.363 178.240 176.117 -0.401 0.000 1.100 111 I CA 1.034 62.018 61.300 -0.527 0.000 1.374 111 I CB -0.263 37.499 38.000 -0.395 0.000 1.057 111 I HN 0.038 nan 8.210 nan 0.000 0.413 112 M N 0.027 119.487 119.600 -0.234 0.000 2.159 112 M HA -0.203 4.276 4.480 -0.000 0.000 0.263 112 M C 1.821 178.077 176.300 -0.073 0.000 1.063 112 M CA 1.670 56.887 55.300 -0.139 0.000 1.110 112 M CB -1.218 31.327 32.600 -0.091 0.000 1.374 112 M HN 0.194 nan 8.290 nan 0.000 0.411 113 D N 0.003 120.342 120.400 -0.101 0.000 2.133 113 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 113 D C 2.132 178.378 176.300 -0.090 0.000 0.997 113 D CA 1.094 55.054 54.000 -0.067 0.000 0.840 113 D CB -0.165 40.584 40.800 -0.085 0.000 0.947 113 D HN 0.322 nan 8.370 nan 0.000 0.452 114 Q N 0.105 119.773 119.800 -0.220 0.000 2.046 114 Q HA -0.017 4.323 4.340 -0.000 0.000 0.200 114 Q C 2.688 178.603 176.000 -0.141 0.000 0.975 114 Q CA 0.519 56.175 55.803 -0.245 0.000 0.836 114 Q CB -0.539 27.855 28.738 -0.573 0.000 0.896 114 Q HN 0.388 nan 8.270 nan 0.000 0.428 115 L N -0.148 120.998 121.223 -0.129 0.000 2.083 115 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 115 L C 2.384 179.385 176.870 0.218 0.000 1.083 115 L CA 0.792 55.663 54.840 0.051 0.000 0.752 115 L CB -0.464 41.643 42.059 0.080 0.000 0.899 115 L HN 0.036 nan 8.230 nan 0.000 0.433 116 V N -0.512 119.565 119.914 0.271 0.000 2.407 116 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 116 V C 2.365 178.628 176.094 0.282 0.000 1.041 116 V CA 1.732 64.261 62.300 0.382 0.000 1.040 116 V CB -0.386 31.613 31.823 0.294 0.000 0.671 116 V HN 0.512 nan 8.190 nan 0.000 0.455 117 Q N 0.245 120.121 119.800 0.126 0.000 2.230 117 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 117 Q C 2.105 178.131 176.000 0.043 0.000 0.963 117 Q CA 1.360 57.215 55.803 0.086 0.000 0.866 117 Q CB -0.231 28.531 28.738 0.039 0.000 0.931 117 Q HN 0.611 nan 8.270 nan 0.000 0.452 118 A N 0.007 122.794 122.820 -0.054 0.000 2.076 118 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 118 A C 1.272 178.737 177.584 -0.199 0.000 1.160 118 A CA 0.960 52.904 52.037 -0.156 0.000 0.653 118 A CB -1.026 17.828 19.000 -0.244 0.000 0.801 118 A HN 0.677 nan 8.150 nan 0.000 0.455 119 W N 0.389 121.656 121.300 -0.055 0.000 2.468 119 W HA -0.099 4.561 4.660 -0.000 0.000 0.262 119 W C 1.805 178.291 176.519 -0.056 0.000 1.241 119 W CA 0.633 57.922 57.345 -0.092 0.000 1.232 119 W CB -0.318 29.055 29.460 -0.144 0.000 1.124 119 W HN 0.315 nan 8.180 nan 0.000 0.597 120 N N 0.301 119.090 118.700 0.148 0.000 2.205 120 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 120 N C 1.645 177.194 175.510 0.064 0.000 1.015 120 N CA 1.755 54.860 53.050 0.092 0.000 0.862 120 N CB -0.854 37.671 38.487 0.064 0.000 0.986 120 N HN 0.067 nan 8.380 nan 0.000 0.429 121 V N 0.677 120.611 119.914 0.033 0.000 2.323 121 V HA -0.109 4.011 4.120 -0.000 0.000 0.244 121 V C 2.262 178.379 176.094 0.038 0.000 1.041 121 V CA 0.879 63.191 62.300 0.020 0.000 1.025 121 V CB -0.554 31.260 31.823 -0.015 0.000 0.656 121 V HN 0.172 nan 8.190 nan 0.000 0.451 122 L N 1.115 122.360 121.223 0.038 0.000 2.191 122 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 122 L C 2.333 179.267 176.870 0.106 0.000 1.103 122 L CA 1.957 56.844 54.840 0.078 0.000 0.769 122 L CB -0.861 41.257 42.059 0.098 0.000 0.908 122 L HN 0.247 nan 8.230 nan 0.000 0.438 123 A N -1.590 121.293 122.820 0.105 0.000 2.216 123 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 123 A C 2.021 179.642 177.584 0.062 0.000 1.160 123 A CA 1.484 53.567 52.037 0.076 0.000 0.725 123 A CB -1.113 17.927 19.000 0.067 0.000 0.784 123 A HN 0.588 nan 8.150 nan 0.000 0.472 124 T N -3.373 111.222 114.554 0.068 0.000 3.144 124 T HA 0.353 4.703 4.350 -0.000 0.000 0.249 124 T C 0.508 175.255 174.700 0.079 0.000 1.089 124 T CA -0.085 62.053 62.100 0.065 0.000 0.989 124 T CB -0.390 68.515 68.868 0.062 0.000 0.992 124 T HN 0.339 nan 8.240 nan 0.000 0.540 125 M N 4.009 123.663 119.600 0.091 0.000 2.108 125 M HA 0.323 4.803 4.480 -0.000 0.000 0.354 125 M C -0.070 176.286 176.300 0.094 0.000 1.229 125 M CA -0.432 54.935 55.300 0.112 0.000 1.081 125 M CB 1.047 33.738 32.600 0.152 0.000 1.606 125 M HN 0.358 nan 8.290 nan 0.000 0.467 126 T N 2.335 116.946 114.554 0.095 0.000 2.902 126 T HA 0.474 4.823 4.350 -0.000 0.000 0.280 126 T C -2.306 172.454 174.700 0.099 0.000 0.992 126 T CA -1.687 60.459 62.100 0.077 0.000 1.015 126 T CB 0.955 69.862 68.868 0.064 0.000 1.044 126 T HN 0.417 nan 8.240 nan 0.000 0.520 127 P HA -0.042 nan 4.420 nan 0.000 0.214 127 P C -1.316 176.058 177.300 0.123 0.000 1.163 127 P CA 1.361 64.525 63.100 0.107 0.000 0.889 127 P CB -1.189 30.551 31.700 0.068 0.000 0.790 128 P HA -0.195 nan 4.420 nan 0.000 0.216 128 P C 1.324 178.667 177.300 0.070 0.000 1.150 128 P CA 1.656 64.796 63.100 0.066 0.000 0.843 128 P CB -0.368 31.361 31.700 0.049 0.000 0.787 129 E N -1.558 118.696 120.200 0.091 0.000 2.072 129 E HA -0.198 4.151 4.350 -0.000 0.000 0.191 129 E C 2.190 178.844 176.600 0.090 0.000 0.985 129 E CA 0.857 57.311 56.400 0.090 0.000 0.801 129 E CB -0.628 29.140 29.700 0.114 0.000 0.750 129 E HN 0.301 nan 8.360 nan 0.000 0.452 130 Y N 1.113 121.422 120.300 0.016 0.000 2.200 130 Y HA -0.226 4.323 4.550 -0.000 0.000 0.290 130 Y C 2.732 178.621 175.900 -0.020 0.000 1.137 130 Y CA 1.523 59.615 58.100 -0.013 0.000 1.163 130 Y CB -0.119 38.347 38.460 0.009 0.000 0.988 130 Y HN -0.060 nan 8.280 nan 0.000 0.518 131 S N 0.053 115.782 115.700 0.048 0.000 2.372 131 S HA -0.320 4.150 4.470 -0.000 0.000 0.227 131 S C 2.220 176.770 174.600 -0.083 0.000 1.044 131 S CA 1.561 59.751 58.200 -0.017 0.000 1.050 131 S CB -0.839 62.389 63.200 0.046 0.000 0.901 131 S HN 0.644 nan 8.310 nan 0.000 0.447 132 A N 1.721 124.511 122.820 -0.050 0.000 2.019 132 A HA -0.052 4.267 4.320 -0.000 0.000 0.219 132 A C 2.211 179.772 177.584 -0.039 0.000 1.164 132 A CA 1.784 53.807 52.037 -0.024 0.000 0.644 132 A CB -0.629 18.364 19.000 -0.011 0.000 0.805 132 A HN 0.845 nan 8.150 nan 0.000 0.449 133 M N -2.560 116.938 119.600 -0.171 0.000 2.516 133 M HA 0.199 4.679 4.480 -0.000 0.000 0.259 133 M C 1.981 178.148 176.300 -0.223 0.000 1.146 133 M CA 0.885 56.065 55.300 -0.200 0.000 1.122 133 M CB -0.242 32.181 32.600 -0.294 0.000 1.341 133 M HN 0.254 nan 8.290 nan 0.000 0.478 134 R N 1.656 121.888 120.500 -0.448 0.000 2.134 134 R HA -0.132 4.208 4.340 -0.000 0.000 0.248 134 R C -0.845 175.354 176.300 -0.169 0.000 1.143 134 R CA 2.354 58.194 56.100 -0.434 0.000 0.957 134 R CB -1.677 28.395 30.300 -0.380 0.000 0.867 134 R HN 0.331 nan 8.270 nan 0.000 0.441 135 P HA -0.118 nan 4.420 nan 0.000 0.226 135 P C 0.089 177.235 177.300 -0.257 0.000 1.146 135 P CA 1.269 64.255 63.100 -0.191 0.000 0.773 135 P CB -0.058 31.477 31.700 -0.276 0.000 0.772 136 Y N -2.045 118.181 120.300 -0.123 0.000 2.449 136 Y HA 0.193 4.743 4.550 -0.000 0.000 0.254 136 Y C 1.978 177.828 175.900 -0.083 0.000 1.140 136 Y CA 0.170 58.215 58.100 -0.092 0.000 1.272 136 Y CB -0.274 38.130 38.460 -0.093 0.000 1.114 136 Y HN -0.133 nan 8.280 nan 0.000 0.525 137 L N -1.662 119.573 121.223 0.020 0.000 2.221 137 L HA 0.269 4.609 4.340 -0.000 0.000 0.202 137 L C 1.856 178.741 176.870 0.025 0.000 1.074 137 L CA 0.592 55.436 54.840 0.005 0.000 0.795 137 L CB -0.768 41.243 42.059 -0.080 0.000 0.960 137 L HN 0.331 nan 8.230 nan 0.000 0.458 138 G N 0.500 109.302 108.800 0.003 0.000 2.594 138 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.297 138 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.297 138 G C 1.033 175.951 174.900 0.030 0.000 1.273 138 G CA 0.987 46.091 45.100 0.006 0.000 0.974 138 G HN 0.469 nan 8.290 nan 0.000 0.552 139 A N -0.852 121.980 122.820 0.020 0.000 1.826 139 A HA -0.105 4.215 4.320 -0.000 0.000 0.267 139 A C 2.215 179.823 177.584 0.039 0.000 2.510 139 A CA 4.556 56.604 52.037 0.018 0.000 0.865 139 A CB -1.501 17.506 19.000 0.011 0.000 0.830 139 A HN 2.740 nan 8.150 nan 0.000 0.508 140 S N -2.392 113.353 115.700 0.074 0.000 2.767 140 S HA 0.713 5.183 4.470 -0.000 0.000 0.300 140 S C -0.174 174.515 174.600 0.149 0.000 1.123 140 S CA 0.331 58.591 58.200 0.099 0.000 0.992 140 S CB 1.765 65.030 63.200 0.108 0.000 1.138 140 S HN 1.994 nan 8.310 nan 0.000 0.550 141 S N -1.385 114.420 115.700 0.176 0.000 2.688 141 S HA 0.626 5.096 4.470 -0.000 0.000 0.275 141 S C 0.924 175.674 174.600 0.251 0.000 1.175 141 S CA -0.388 57.953 58.200 0.235 0.000 0.818 141 S CB 0.496 63.847 63.200 0.252 0.000 1.157 141 S HN 1.387 nan 8.310 nan 0.000 0.482 142 G N -0.003 108.964 108.800 0.277 0.000 2.615 142 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.213 142 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.213 142 G C 0.852 175.893 174.900 0.235 0.000 1.135 142 G CA 0.462 45.697 45.100 0.225 0.000 0.772 142 G HN 0.628 nan 8.290 nan 0.000 0.542 143 F N 1.064 121.094 119.950 0.135 0.000 2.192 143 F HA -0.137 4.390 4.527 -0.000 0.000 0.301 143 F C 2.665 178.537 175.800 0.120 0.000 1.079 143 F CA 1.662 59.728 58.000 0.111 0.000 1.303 143 F CB 0.236 39.243 39.000 0.012 0.000 1.024 143 F HN 0.274 nan 8.300 nan 0.000 0.494 144 Q N -0.612 119.348 119.800 0.267 0.000 2.247 144 Q HA 0.068 4.408 4.340 -0.000 0.000 0.205 144 Q C 0.453 176.652 176.000 0.331 0.000 0.896 144 Q CA -0.035 55.897 55.803 0.215 0.000 0.950 144 Q CB 0.156 29.034 28.738 0.234 0.000 1.054 144 Q HN 0.126 nan 8.270 nan 0.000 0.482 145 S N 0.529 116.375 115.700 0.244 0.000 2.430 145 S HA 0.060 4.530 4.470 -0.000 0.000 0.282 145 S C 0.779 175.472 174.600 0.155 0.000 1.186 145 S CA -0.600 57.673 58.200 0.122 0.000 1.060 145 S CB 0.212 63.439 63.200 0.046 0.000 0.966 145 S HN 0.452 nan 8.310 nan 0.000 0.501 146 Y N 3.556 123.889 120.300 0.055 0.000 2.263 146 Y HA 0.015 4.565 4.550 -0.000 0.000 0.292 146 Y C 2.176 177.963 175.900 -0.187 0.000 1.130 146 Y CA 0.941 58.898 58.100 -0.238 0.000 1.179 146 Y CB -0.749 37.464 38.460 -0.411 0.000 0.998 146 Y HN 0.614 nan 8.280 nan 0.000 0.532 147 Q N -0.182 119.292 119.800 -0.543 0.000 2.061 147 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 147 Q C 2.094 177.990 176.000 -0.174 0.000 0.984 147 Q CA 2.107 57.721 55.803 -0.315 0.000 0.846 147 Q CB -0.555 27.959 28.738 -0.372 0.000 0.902 147 Q HN 0.661 nan 8.270 nan 0.000 0.421 148 Y N 1.220 121.372 120.300 -0.247 0.000 2.165 148 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 148 Y C 2.408 178.188 175.900 -0.199 0.000 1.155 148 Y CA 1.773 59.754 58.100 -0.198 0.000 1.164 148 Y CB -0.038 38.345 38.460 -0.127 0.000 0.978 148 Y HN -0.076 nan 8.280 nan 0.000 0.513 149 R N 1.032 121.391 120.500 -0.234 0.000 2.081 149 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 149 R C 2.052 177.917 176.300 -0.726 0.000 1.131 149 R CA 2.123 57.890 56.100 -0.555 0.000 0.960 149 R CB -0.512 29.484 30.300 -0.506 0.000 0.856 149 R HN 0.558 nan 8.270 nan 0.000 0.436 150 E N -0.491 119.470 120.200 -0.398 0.000 2.153 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 150 E C 1.962 178.478 176.600 -0.140 0.000 0.988 150 E CA 1.327 57.608 56.400 -0.199 0.000 0.811 150 E CB -0.146 29.510 29.700 -0.074 0.000 0.746 150 E HN 0.367 nan 8.360 nan 0.000 0.466 151 I N 1.351 121.784 120.570 -0.230 0.000 2.202 151 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 151 I C 2.403 178.443 176.117 -0.128 0.000 1.091 151 I CA 0.942 62.123 61.300 -0.198 0.000 1.368 151 I CB -0.224 37.587 38.000 -0.315 0.000 1.058 151 I HN 0.025 nan 8.210 nan 0.000 0.410 152 E N 0.722 120.753 120.200 -0.281 0.000 2.085 152 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 152 E C 2.237 178.934 176.600 0.162 0.000 0.994 152 E CA 1.457 57.790 56.400 -0.113 0.000 0.801 152 E CB -0.231 29.302 29.700 -0.278 0.000 0.743 152 E HN 0.381 nan 8.360 nan 0.000 0.453 153 F N 0.919 120.844 119.950 -0.042 0.000 2.075 153 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 153 F C 2.523 178.344 175.800 0.034 0.000 1.113 153 F CA 0.365 58.365 58.000 0.001 0.000 1.218 153 F CB -1.255 37.745 39.000 -0.001 0.000 0.984 153 F HN -0.032 nan 8.300 nan 0.000 0.472 154 I N -0.038 120.664 120.570 0.220 0.000 2.399 154 I HA -0.292 3.878 4.170 -0.000 0.000 0.254 154 I C 1.753 178.001 176.117 0.217 0.000 1.146 154 I CA 1.167 62.564 61.300 0.161 0.000 1.412 154 I CB -0.447 37.612 38.000 0.099 0.000 1.076 154 I HN 0.090 nan 8.210 nan 0.000 0.432 155 L N 0.252 121.617 121.223 0.237 0.000 2.653 155 L HA 0.248 4.588 4.340 -0.000 0.000 0.231 155 L C 1.515 178.542 176.870 0.262 0.000 1.153 155 L CA 0.356 55.390 54.840 0.322 0.000 0.933 155 L CB -0.293 41.947 42.059 0.302 0.000 1.175 155 L HN 0.460 nan 8.230 nan 0.000 0.473 156 G N 0.888 109.826 108.800 0.230 0.000 2.168 156 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.263 156 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.263 156 G C 0.410 175.381 174.900 0.118 0.000 0.977 156 G CA 0.394 45.605 45.100 0.185 0.000 0.659 156 G HN 0.456 nan 8.290 nan 0.000 0.533 157 N N 0.547 119.317 118.700 0.116 0.000 3.103 157 N HA 0.263 5.003 4.740 -0.000 0.000 0.305 157 N C 0.464 176.097 175.510 0.205 0.000 1.232 157 N CA 0.179 53.284 53.050 0.091 0.000 1.190 157 N CB -0.169 38.328 38.487 0.016 0.000 1.461 157 N HN 0.441 nan 8.380 nan 0.000 0.538 158 K N 1.131 121.565 120.400 0.057 0.000 2.270 158 K HA 0.300 4.620 4.320 -0.000 0.000 0.276 158 K C -0.507 176.037 176.600 -0.093 0.000 1.023 158 K CA -0.328 55.842 56.287 -0.195 0.000 0.955 158 K CB 0.459 32.816 32.500 -0.238 0.000 0.975 158 K HN 0.292 nan 8.250 nan 0.000 0.471 159 N N 1.705 120.306 118.700 -0.166 0.000 2.839 159 N HA 0.168 4.908 4.740 -0.000 0.000 0.258 159 N C -0.657 174.898 175.510 0.075 0.000 1.150 159 N CA -0.175 52.903 53.050 0.047 0.000 0.957 159 N CB 1.282 39.888 38.487 0.198 0.000 1.560 159 N HN 0.466 nan 8.380 nan 0.000 0.588 160 A N 2.739 125.566 122.820 0.012 0.000 2.066 160 A HA 0.159 4.479 4.320 -0.000 0.000 0.218 160 A C 1.955 179.619 177.584 0.133 0.000 1.157 160 A CA 1.607 53.669 52.037 0.041 0.000 0.670 160 A CB -0.398 18.603 19.000 0.002 0.000 0.804 160 A HN 0.763 nan 8.150 nan 0.000 0.453 161 A N -0.997 121.908 122.820 0.141 0.000 2.076 161 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 161 A C 1.829 179.534 177.584 0.203 0.000 1.160 161 A CA 1.607 53.741 52.037 0.161 0.000 0.653 161 A CB -0.380 18.714 19.000 0.158 0.000 0.801 161 A HN 0.398 nan 8.150 nan 0.000 0.455 162 M N -0.451 119.301 119.600 0.253 0.000 2.561 162 M HA 0.224 4.704 4.480 -0.000 0.000 0.238 162 M C 1.379 177.875 176.300 0.326 0.000 1.131 162 M CA 0.382 55.831 55.300 0.250 0.000 1.046 162 M CB -0.865 31.890 32.600 0.259 0.000 1.532 162 M HN 0.387 nan 8.290 nan 0.000 0.497 163 L N -0.991 120.432 121.223 0.333 0.000 2.217 163 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 163 L C 2.528 179.576 176.870 0.297 0.000 1.107 163 L CA 0.673 55.731 54.840 0.363 0.000 0.783 163 L CB -0.547 41.670 42.059 0.263 0.000 0.919 163 L HN 0.243 nan 8.230 nan 0.000 0.442 164 R N 0.580 121.202 120.500 0.202 0.000 2.094 164 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 164 R C -0.424 175.940 176.300 0.107 0.000 1.137 164 R CA 1.909 58.099 56.100 0.149 0.000 0.943 164 R CB -1.161 29.225 30.300 0.144 0.000 0.850 164 R HN 0.234 nan 8.270 nan 0.000 0.433 165 P HA -0.133 nan 4.420 nan 0.000 0.226 165 P C -0.125 177.103 177.300 -0.121 0.000 1.146 165 P CA 1.301 64.339 63.100 -0.102 0.000 0.773 165 P CB 0.088 31.632 31.700 -0.260 0.000 0.772 166 H N -2.473 116.738 119.070 0.234 0.000 2.592 166 H HA 0.426 4.982 4.556 -0.000 0.000 0.279 166 H C 1.601 176.953 175.328 0.041 0.000 1.089 166 H CA 0.222 56.362 56.048 0.153 0.000 1.150 166 H CB 0.145 29.996 29.762 0.149 0.000 1.575 166 H HN 0.071 nan 8.280 nan 0.000 0.547 167 A N 1.407 124.347 122.820 0.199 0.000 1.930 167 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 167 A C 2.049 179.685 177.584 0.086 0.000 1.175 167 A CA 1.607 53.724 52.037 0.134 0.000 0.627 167 A CB -0.916 18.168 19.000 0.140 0.000 0.815 167 A HN 0.673 nan 8.150 nan 0.000 0.443 168 H N -2.541 116.542 119.070 0.022 0.000 2.545 168 H HA 0.162 4.717 4.556 -0.000 0.000 0.282 168 H C 0.319 175.608 175.328 -0.066 0.000 1.020 168 H CA 0.756 56.798 56.048 -0.010 0.000 1.243 168 H CB 0.052 29.815 29.762 0.002 0.000 1.377 168 H HN 0.097 nan 8.280 nan 0.000 0.581 169 R N 1.036 121.198 120.500 -0.563 0.000 2.443 169 R HA 0.180 4.519 4.340 -0.000 0.000 0.287 169 R C -2.305 173.746 176.300 -0.414 0.000 1.425 169 R CA -2.369 53.345 56.100 -0.643 0.000 1.300 169 R CB 1.022 30.584 30.300 -1.230 0.000 1.129 169 R HN 0.275 nan 8.270 nan 0.000 0.577 170 P HA -0.203 nan 4.420 nan 0.000 0.217 170 P C 0.841 178.069 177.300 -0.120 0.000 1.148 170 P CA 1.335 64.361 63.100 -0.123 0.000 0.834 170 P CB 0.501 32.150 31.700 -0.084 0.000 0.783 171 E N -1.350 118.742 120.200 -0.181 0.000 2.072 171 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 171 E C 2.011 178.567 176.600 -0.074 0.000 0.985 171 E CA 1.170 57.504 56.400 -0.110 0.000 0.801 171 E CB -0.851 28.791 29.700 -0.096 0.000 0.750 171 E HN 0.593 nan 8.360 nan 0.000 0.452 172 H N 0.416 119.299 119.070 -0.311 0.000 2.363 172 H HA -0.053 4.503 4.556 -0.000 0.000 0.301 172 H C 2.300 177.495 175.328 -0.222 0.000 1.074 172 H CA 0.368 56.149 56.048 -0.446 0.000 1.354 172 H CB 0.062 29.484 29.762 -0.566 0.000 1.397 172 H HN 0.001 nan 8.280 nan 0.000 0.516 173 L N 1.737 122.964 121.223 0.007 0.000 2.012 173 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 173 L C 2.418 179.322 176.870 0.057 0.000 1.073 173 L CA 1.770 56.647 54.840 0.062 0.000 0.748 173 L CB -0.686 41.408 42.059 0.059 0.000 0.891 173 L HN 0.284 nan 8.230 nan 0.000 0.431 174 E N -0.175 120.041 120.200 0.027 0.000 2.077 174 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 174 E C 2.249 178.882 176.600 0.054 0.000 0.989 174 E CA 1.766 58.190 56.400 0.041 0.000 0.800 174 E CB -0.337 29.373 29.700 0.017 0.000 0.746 174 E HN 0.612 nan 8.360 nan 0.000 0.452 175 L N 0.381 121.621 121.223 0.028 0.000 1.990 175 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 175 L C 2.787 179.704 176.870 0.078 0.000 1.072 175 L CA 1.444 56.309 54.840 0.041 0.000 0.755 175 L CB -0.499 41.570 42.059 0.017 0.000 0.889 175 L HN 0.037 nan 8.230 nan 0.000 0.432 176 V N -0.648 119.302 119.914 0.061 0.000 2.453 176 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 176 V C 2.401 178.661 176.094 0.276 0.000 1.048 176 V CA 1.729 64.105 62.300 0.126 0.000 1.049 176 V CB -0.312 31.497 31.823 -0.023 0.000 0.672 176 V HN 0.452 nan 8.190 nan 0.000 0.457 177 E N 0.576 120.904 120.200 0.214 0.000 2.031 177 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 177 E C 2.210 178.994 176.600 0.306 0.000 0.994 177 E CA 2.076 58.630 56.400 0.257 0.000 0.800 177 E CB -0.342 29.488 29.700 0.217 0.000 0.752 177 E HN 0.582 nan 8.360 nan 0.000 0.447 178 T N 0.610 115.293 114.554 0.214 0.000 2.624 178 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 178 T C 1.904 176.716 174.700 0.186 0.000 1.041 178 T CA 1.789 63.997 62.100 0.181 0.000 1.159 178 T CB -0.658 68.275 68.868 0.110 0.000 0.863 178 T HN 0.382 nan 8.240 nan 0.000 0.434 179 A N 1.023 123.958 122.820 0.191 0.000 1.933 179 A HA 0.015 4.335 4.320 -0.000 0.000 0.218 179 A C 2.273 179.947 177.584 0.150 0.000 1.175 179 A CA 1.345 53.503 52.037 0.200 0.000 0.628 179 A CB -0.804 18.362 19.000 0.276 0.000 0.814 179 A HN 0.417 nan 8.150 nan 0.000 0.444 180 L N -0.800 120.475 121.223 0.086 0.000 2.083 180 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 180 L C 2.003 178.715 176.870 -0.265 0.000 1.083 180 L CA 2.329 56.958 54.840 -0.351 0.000 0.752 180 L CB -0.625 41.162 42.059 -0.453 0.000 0.899 180 L HN 0.547 nan 8.230 nan 0.000 0.433 181 H N -1.881 117.206 119.070 0.029 0.000 2.551 181 H HA 0.175 4.731 4.556 -0.000 0.000 0.266 181 H C 0.156 175.545 175.328 0.101 0.000 0.964 181 H CA 0.448 56.557 56.048 0.102 0.000 1.180 181 H CB -0.112 29.708 29.762 0.097 0.000 1.408 181 H HN 0.233 nan 8.280 nan 0.000 0.563 182 T N 4.036 118.643 114.554 0.088 0.000 2.832 182 T HA 0.128 4.478 4.350 -0.000 0.000 0.296 182 T C -2.429 172.123 174.700 -0.246 0.000 0.968 182 T CA -1.608 60.455 62.100 -0.062 0.000 1.107 182 T CB 1.283 70.142 68.868 -0.015 0.000 0.916 182 T HN 0.070 nan 8.240 nan 0.000 0.517 183 P HA 0.049 nan 4.420 nan 0.000 0.265 183 P C 0.345 177.445 177.300 -0.333 0.000 1.193 183 P CA -0.185 62.385 63.100 -0.883 0.000 0.765 183 P CB 0.402 31.209 31.700 -1.488 0.000 0.823 184 S N 3.177 118.792 115.700 -0.141 0.000 2.617 184 S HA 0.067 4.537 4.470 -0.000 0.000 0.255 184 S C 1.435 176.082 174.600 0.078 0.000 1.318 184 S CA -0.392 57.836 58.200 0.047 0.000 0.978 184 S CB 0.145 63.449 63.200 0.174 0.000 0.961 184 S HN 0.532 nan 8.310 nan 0.000 0.582 185 M N 0.163 119.889 119.600 0.209 0.000 2.349 185 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 185 M C 1.570 178.118 176.300 0.413 0.000 1.076 185 M CA 1.182 56.642 55.300 0.266 0.000 1.126 185 M CB -0.283 32.490 32.600 0.288 0.000 1.392 185 M HN 0.944 nan 8.290 nan 0.000 0.440 186 Y N 0.738 121.185 120.300 0.245 0.000 2.286 186 Y HA -0.229 4.321 4.550 -0.000 0.000 0.293 186 Y C 1.785 177.703 175.900 0.029 0.000 1.124 186 Y CA 1.231 59.331 58.100 -0.001 0.000 1.178 186 Y CB 0.116 38.611 38.460 0.059 0.000 1.010 186 Y HN 0.268 nan 8.280 nan 0.000 0.536 187 D N 0.341 120.769 120.400 0.047 0.000 2.123 187 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 187 D C 1.868 178.105 176.300 -0.104 0.000 0.992 187 D CA 1.380 55.345 54.000 -0.058 0.000 0.833 187 D CB -0.146 40.561 40.800 -0.156 0.000 0.954 187 D HN 0.451 nan 8.370 nan 0.000 0.455 188 E N 0.558 120.718 120.200 -0.066 0.000 2.150 188 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 188 E C 2.061 178.655 176.600 -0.009 0.000 0.985 188 E CA 0.673 57.048 56.400 -0.042 0.000 0.814 188 E CB -0.203 29.493 29.700 -0.007 0.000 0.752 188 E HN 0.240 nan 8.360 nan 0.000 0.466 189 A N 1.253 124.088 122.820 0.024 0.000 1.897 189 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 189 A C 2.326 179.816 177.584 -0.157 0.000 1.181 189 A CA 0.780 52.843 52.037 0.043 0.000 0.620 189 A CB -0.567 18.566 19.000 0.222 0.000 0.821 189 A HN 0.146 nan 8.150 nan 0.000 0.443 190 I N -0.701 119.697 120.570 -0.286 0.000 2.118 190 I HA -0.340 3.830 4.170 -0.000 0.000 0.241 190 I C 2.786 178.798 176.117 -0.174 0.000 1.070 190 I CA 1.805 62.917 61.300 -0.313 0.000 1.327 190 I CB -0.511 37.311 38.000 -0.297 0.000 1.034 190 I HN 0.309 nan 8.210 nan 0.000 0.405 191 R N 0.233 120.678 120.500 -0.092 0.000 2.091 191 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 191 R C 2.308 178.589 176.300 -0.033 0.000 1.136 191 R CA 1.428 57.507 56.100 -0.034 0.000 0.959 191 R CB -0.481 29.813 30.300 -0.009 0.000 0.856 191 R HN 0.265 nan 8.270 nan 0.000 0.437 192 L N 0.614 121.813 121.223 -0.040 0.000 2.093 192 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 192 L C 2.064 178.929 176.870 -0.010 0.000 1.085 192 L CA 1.651 56.482 54.840 -0.014 0.000 0.755 192 L CB -0.244 41.817 42.059 0.003 0.000 0.904 192 L HN 0.161 nan 8.230 nan 0.000 0.435 193 M N -1.009 118.540 119.600 -0.086 0.000 2.117 193 M HA -0.210 4.270 4.480 -0.000 0.000 0.262 193 M C 2.286 178.656 176.300 0.117 0.000 1.065 193 M CA 1.771 57.029 55.300 -0.070 0.000 1.114 193 M CB -0.581 31.743 32.600 -0.460 0.000 1.361 193 M HN 0.482 nan 8.290 nan 0.000 0.408 194 A N 0.369 123.199 122.820 0.016 0.000 1.877 194 A HA -0.181 4.138 4.320 -0.000 0.000 0.216 194 A C 2.073 179.674 177.584 0.029 0.000 1.186 194 A CA 1.690 53.746 52.037 0.031 0.000 0.620 194 A CB -0.684 18.315 19.000 -0.001 0.000 0.822 194 A HN 0.414 nan 8.150 nan 0.000 0.443 195 R N -1.016 119.496 120.500 0.021 0.000 2.293 195 R HA 0.012 4.352 4.340 -0.000 0.000 0.219 195 R C 1.578 177.889 176.300 0.019 0.000 1.091 195 R CA 0.667 56.776 56.100 0.015 0.000 1.004 195 R CB -0.029 30.278 30.300 0.012 0.000 0.865 195 R HN 0.291 nan 8.270 nan 0.000 0.469 196 R N -1.169 119.362 120.500 0.052 0.000 2.334 196 R HA 0.159 4.499 4.340 -0.000 0.000 0.216 196 R C 0.822 177.063 176.300 -0.098 0.000 0.905 196 R CA 0.790 56.916 56.100 0.045 0.000 1.064 196 R CB 1.198 31.602 30.300 0.175 0.000 1.046 196 R HN 0.397 nan 8.270 nan 0.000 0.508 197 G N 0.528 109.262 108.800 -0.111 0.000 2.175 197 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.182 197 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.182 197 G C -0.091 174.614 174.900 -0.325 0.000 1.003 197 G CA -0.635 44.331 45.100 -0.224 0.000 0.666 197 G HN 0.161 nan 8.290 nan 0.000 0.506 198 F N 1.529 121.431 119.950 -0.080 0.000 2.399 198 F HA 0.513 5.040 4.527 -0.000 0.000 0.342 198 F C 0.941 176.686 175.800 -0.092 0.000 1.106 198 F CA -0.389 57.548 58.000 -0.105 0.000 1.196 198 F CB 0.975 39.869 39.000 -0.176 0.000 1.163 198 F HN -0.088 nan 8.300 nan 0.000 0.547 199 Q N 4.515 124.374 119.800 0.098 0.000 2.389 199 Q HA 0.303 4.643 4.340 -0.000 0.000 0.244 199 Q C -0.586 175.425 176.000 0.017 0.000 1.056 199 Q CA 0.000 55.822 55.803 0.032 0.000 0.908 199 Q CB 0.695 29.441 28.738 0.013 0.000 1.273 199 Q HN 0.349 nan 8.270 nan 0.000 0.471 200 I N 1.900 122.468 120.570 -0.004 0.000 2.433 200 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 200 I C 0.084 176.180 176.117 -0.035 0.000 1.001 200 I CA -1.063 60.214 61.300 -0.039 0.000 1.119 200 I CB 1.505 39.466 38.000 -0.064 0.000 1.289 200 I HN 0.278 nan 8.210 nan 0.000 0.438 201 D N 8.236 128.610 120.400 -0.044 0.000 2.571 201 D HA -0.005 4.635 4.640 -0.000 0.000 0.231 201 D C -1.513 174.766 176.300 -0.035 0.000 1.133 201 D CA -0.715 53.261 54.000 -0.039 0.000 0.862 201 D CB 0.495 41.267 40.800 -0.048 0.000 1.179 201 D HN 0.328 nan 8.370 nan 0.000 0.474 202 P HA -0.084 nan 4.420 nan 0.000 0.233 202 P C 0.870 178.144 177.300 -0.043 0.000 1.167 202 P CA 0.635 63.718 63.100 -0.028 0.000 0.770 202 P CB 0.028 31.713 31.700 -0.025 0.000 0.837 203 E N -0.796 119.372 120.200 -0.053 0.000 2.511 203 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 203 E C 1.114 177.665 176.600 -0.082 0.000 1.066 203 E CA 0.423 56.778 56.400 -0.075 0.000 0.871 203 E CB -0.284 29.379 29.700 -0.063 0.000 0.863 203 E HN 0.072 nan 8.360 nan 0.000 0.520 204 V N 0.012 119.896 119.914 -0.050 0.000 3.480 204 V HA -0.010 4.110 4.120 -0.000 0.000 0.263 204 V C 1.646 177.775 176.094 0.058 0.000 1.442 204 V CA 0.135 62.428 62.300 -0.013 0.000 1.053 204 V CB 1.260 33.066 31.823 -0.028 0.000 0.846 204 V HN 0.167 nan 8.190 nan 0.000 0.440 205 V N -0.317 119.620 119.914 0.039 0.000 2.591 205 V HA 0.103 4.223 4.120 -0.000 0.000 0.249 205 V C 0.780 176.990 176.094 0.195 0.000 1.053 205 V CA 1.242 63.606 62.300 0.106 0.000 1.068 205 V CB -0.044 31.807 31.823 0.046 0.000 0.689 205 V HN 0.367 nan 8.190 nan 0.000 0.462 206 E N 0.074 120.281 120.200 0.012 0.000 2.292 206 E HA 0.659 5.009 4.350 -0.000 0.000 0.272 206 E C -0.598 175.722 176.600 -0.467 0.000 0.881 206 E CA -0.460 55.848 56.400 -0.154 0.000 0.754 206 E CB 2.862 32.522 29.700 -0.066 0.000 1.201 206 E HN 0.551 nan 8.360 nan 0.000 0.425 207 R N 0.353 120.244 120.500 -1.014 0.000 2.832 207 R HA 0.211 4.550 4.340 -0.000 0.000 0.283 207 R C -1.397 174.288 176.300 -1.026 0.000 0.998 207 R CA -0.744 54.848 56.100 -0.846 0.000 0.843 207 R CB 0.125 30.076 30.300 -0.583 0.000 1.332 207 R HN 0.203 nan 8.270 nan 0.000 0.490 208 D N 0.943 121.029 120.400 -0.523 0.000 2.498 208 D HA 0.106 4.745 4.640 -0.000 0.000 0.229 208 D C 0.297 176.490 176.300 -0.178 0.000 1.188 208 D CA -0.286 53.522 54.000 -0.320 0.000 1.028 208 D CB -0.371 40.336 40.800 -0.156 0.000 1.087 208 D HN 0.461 nan 8.370 nan 0.000 0.510 209 W N 1.257 122.548 121.300 -0.015 0.000 2.337 209 W HA -0.236 4.424 4.660 -0.000 0.000 0.272 209 W C 2.246 178.694 176.519 -0.118 0.000 1.203 209 W CA 0.870 58.192 57.345 -0.037 0.000 1.165 209 W CB -0.314 29.144 29.460 -0.003 0.000 1.133 209 W HN 0.389 nan 8.180 nan 0.000 0.571 210 T N -2.687 111.885 114.554 0.029 0.000 3.129 210 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 210 T C 0.572 175.198 174.700 -0.122 0.000 1.117 210 T CA 0.123 62.129 62.100 -0.156 0.000 1.034 210 T CB 0.026 68.743 68.868 -0.251 0.000 0.968 210 T HN -0.101 nan 8.240 nan 0.000 0.526 211 Q N 1.810 121.585 119.800 -0.042 0.000 2.215 211 Q HA 0.546 4.886 4.340 -0.000 0.000 0.256 211 Q C -2.658 173.344 176.000 0.002 0.000 0.972 211 Q CA -2.275 53.513 55.803 -0.026 0.000 0.889 211 Q CB 1.386 30.114 28.738 -0.016 0.000 1.281 211 Q HN 0.155 nan 8.270 nan 0.000 0.456 212 P HA 0.076 nan 4.420 nan 0.000 0.272 212 P C -0.951 176.385 177.300 0.062 0.000 1.240 212 P CA -0.218 62.898 63.100 0.028 0.000 0.791 212 P CB 0.467 32.182 31.700 0.024 0.000 0.978 213 T N 2.511 117.114 114.554 0.080 0.000 2.727 213 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 213 T C 0.077 174.847 174.700 0.115 0.000 0.915 213 T CA -0.052 62.127 62.100 0.130 0.000 1.066 213 T CB -0.326 68.652 68.868 0.184 0.000 0.891 213 T HN 0.296 nan 8.240 nan 0.000 0.516 214 Q N 1.793 121.664 119.800 0.118 0.000 2.235 214 Q HA 0.325 4.665 4.340 -0.000 0.000 0.256 214 Q C -0.597 175.505 176.000 0.169 0.000 0.951 214 Q CA -0.930 54.948 55.803 0.125 0.000 0.890 214 Q CB 1.630 30.421 28.738 0.089 0.000 1.279 214 Q HN 0.723 nan 8.270 nan 0.000 0.444 215 Y N 2.668 123.014 120.300 0.076 0.000 2.712 215 Y HA -0.052 4.498 4.550 -0.000 0.000 0.333 215 Y C -0.499 175.451 175.900 0.082 0.000 1.225 215 Y CA 0.584 58.740 58.100 0.094 0.000 1.499 215 Y CB 0.487 38.989 38.460 0.070 0.000 1.288 215 Y HN 0.541 nan 8.280 nan 0.000 0.575 216 N N 4.646 122.939 118.700 -0.678 0.000 2.480 216 N HA 0.288 5.028 4.740 -0.000 0.000 0.289 216 N C -0.237 174.840 175.510 -0.721 0.000 1.073 216 N CA 0.231 52.938 53.050 -0.571 0.000 0.885 216 N CB 1.859 40.213 38.487 -0.222 0.000 1.421 216 N HN 0.884 nan 8.380 nan 0.000 0.503 217 A N 2.673 125.113 122.820 -0.633 0.000 2.019 217 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 217 A C 2.114 179.614 177.584 -0.140 0.000 1.164 217 A CA 1.885 53.722 52.037 -0.333 0.000 0.644 217 A CB -0.352 18.633 19.000 -0.026 0.000 0.805 217 A HN 0.732 nan 8.150 nan 0.000 0.449 218 S N -0.354 115.263 115.700 -0.138 0.000 2.356 218 S HA -0.135 4.335 4.470 -0.000 0.000 0.223 218 S C 1.882 176.415 174.600 -0.110 0.000 1.032 218 S CA 1.749 59.896 58.200 -0.089 0.000 1.005 218 S CB -0.556 62.596 63.200 -0.081 0.000 0.867 218 S HN 0.310 nan 8.310 nan 0.000 0.449 219 V N 1.971 121.796 119.914 -0.147 0.000 2.343 219 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 219 V C 2.665 178.722 176.094 -0.061 0.000 1.051 219 V CA 2.291 64.491 62.300 -0.168 0.000 1.036 219 V CB -0.912 30.843 31.823 -0.113 0.000 0.654 219 V HN 0.649 nan 8.190 nan 0.000 0.451 220 E N 0.359 120.585 120.200 0.044 0.000 2.077 220 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 220 E C 2.239 178.907 176.600 0.114 0.000 0.989 220 E CA 1.359 57.871 56.400 0.187 0.000 0.800 220 E CB -0.241 29.609 29.700 0.250 0.000 0.746 220 E HN 0.562 nan 8.360 nan 0.000 0.452 221 A N 1.268 124.113 122.820 0.041 0.000 1.908 221 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 221 A C 2.398 179.979 177.584 -0.006 0.000 1.181 221 A CA 2.010 54.069 52.037 0.036 0.000 0.627 221 A CB -0.864 18.152 19.000 0.026 0.000 0.818 221 A HN 0.444 nan 8.150 nan 0.000 0.445 222 A N -1.250 121.490 122.820 -0.134 0.000 1.845 222 A HA -0.178 4.142 4.320 -0.000 0.000 0.215 222 A C 2.050 179.373 177.584 -0.435 0.000 1.195 222 A CA 1.400 53.188 52.037 -0.415 0.000 0.616 222 A CB -1.081 17.501 19.000 -0.697 0.000 0.832 222 A HN 0.758 nan 8.150 nan 0.000 0.443 223 W N -0.098 121.087 121.300 -0.192 0.000 2.363 223 W HA -0.101 4.559 4.660 -0.000 0.000 0.296 223 W C 2.116 178.675 176.519 0.067 0.000 1.212 223 W CA 0.698 58.014 57.345 -0.048 0.000 1.260 223 W CB -0.316 29.156 29.460 0.019 0.000 1.131 223 W HN 0.244 nan 8.180 nan 0.000 0.530 224 L N 0.065 121.429 121.223 0.234 0.000 2.012 224 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 224 L C 2.536 179.511 176.870 0.175 0.000 1.073 224 L CA 1.522 56.468 54.840 0.178 0.000 0.748 224 L CB -0.730 41.399 42.059 0.117 0.000 0.891 224 L HN 0.058 nan 8.230 nan 0.000 0.431 225 E N -0.308 119.958 120.200 0.111 0.000 2.150 225 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 225 E C 2.207 178.866 176.600 0.099 0.000 0.985 225 E CA 1.151 57.622 56.400 0.119 0.000 0.814 225 E CB 0.201 29.997 29.700 0.160 0.000 0.752 225 E HN 0.295 nan 8.360 nan 0.000 0.466 226 V N 0.238 120.160 119.914 0.014 0.000 2.343 226 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 226 V C 1.823 177.994 176.094 0.128 0.000 1.051 226 V CA 1.760 64.080 62.300 0.033 0.000 1.036 226 V CB -0.590 31.266 31.823 0.055 0.000 0.654 226 V HN 0.352 nan 8.190 nan 0.000 0.451 227 Y N -0.047 120.324 120.300 0.119 0.000 2.395 227 Y HA -0.002 4.548 4.550 -0.000 0.000 0.293 227 Y C 2.614 178.519 175.900 0.008 0.000 1.123 227 Y CA 0.901 59.051 58.100 0.084 0.000 1.227 227 Y CB -0.032 38.501 38.460 0.121 0.000 1.012 227 Y HN 0.110 nan 8.280 nan 0.000 0.552 228 R N 0.020 120.635 120.500 0.192 0.000 2.200 228 R HA 0.043 4.383 4.340 -0.000 0.000 0.208 228 R C -0.108 176.244 176.300 0.086 0.000 1.033 228 R CA 0.823 56.996 56.100 0.122 0.000 1.000 228 R CB -0.033 30.340 30.300 0.122 0.000 0.906 228 R HN 0.325 nan 8.270 nan 0.000 0.462 229 N N 0.778 119.549 118.700 0.118 0.000 2.696 229 N HA 0.145 4.885 4.740 -0.000 0.000 0.308 229 N C -2.437 173.128 175.510 0.092 0.000 1.915 229 N CA -1.075 52.050 53.050 0.125 0.000 0.906 229 N CB 1.542 40.161 38.487 0.220 0.000 1.284 229 N HN -0.057 nan 8.380 nan 0.000 0.488 230 P HA -0.063 nan 4.420 nan 0.000 0.217 230 P C 1.282 178.597 177.300 0.026 0.000 1.150 230 P CA 1.272 64.152 63.100 -0.366 0.000 0.832 230 P CB 0.331 31.474 31.700 -0.928 0.000 0.787 231 S N -0.368 115.385 115.700 0.089 0.000 2.428 231 S HA -0.004 4.466 4.470 -0.000 0.000 0.230 231 S C 2.026 176.667 174.600 0.068 0.000 1.014 231 S CA 1.062 59.354 58.200 0.154 0.000 0.957 231 S CB -0.861 62.374 63.200 0.059 0.000 0.784 231 S HN 0.153 nan 8.310 nan 0.000 0.499 232 A N 1.254 124.045 122.820 -0.049 0.000 2.072 232 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 232 A C 0.838 178.186 177.584 -0.393 0.000 1.156 232 A CA 0.554 52.427 52.037 -0.274 0.000 0.701 232 A CB -0.163 18.570 19.000 -0.445 0.000 0.816 232 A HN 0.583 nan 8.150 nan 0.000 0.458 233 H N -2.554 116.612 119.070 0.160 0.000 2.535 233 H HA 0.040 4.596 4.556 -0.000 0.000 0.232 233 H C 0.394 175.856 175.328 0.223 0.000 1.405 233 H CA -0.836 55.328 56.048 0.194 0.000 1.224 233 H CB -0.405 29.476 29.762 0.198 0.000 1.763 233 H HN 0.702 nan 8.280 nan 0.000 0.529 234 W N 2.394 123.793 121.300 0.164 0.000 2.338 234 W HA -0.140 4.520 4.660 -0.000 0.000 0.304 234 W C 1.108 177.775 176.519 0.246 0.000 1.212 234 W CA 1.555 59.012 57.345 0.186 0.000 1.264 234 W CB 0.280 29.816 29.460 0.126 0.000 1.142 234 W HN 0.456 nan 8.180 nan 0.000 0.512 235 E N 0.279 120.718 120.200 0.397 0.000 2.153 235 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 235 E C 2.231 179.026 176.600 0.325 0.000 0.988 235 E CA 1.389 58.032 56.400 0.404 0.000 0.811 235 E CB -0.518 29.414 29.700 0.387 0.000 0.746 235 E HN 0.354 nan 8.360 nan 0.000 0.466 236 L N -0.085 121.303 121.223 0.275 0.000 2.179 236 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 236 L C 2.432 179.454 176.870 0.254 0.000 1.096 236 L CA 0.472 55.490 54.840 0.296 0.000 0.779 236 L CB -0.379 41.797 42.059 0.194 0.000 0.922 236 L HN 0.146 nan 8.230 nan 0.000 0.443 237 Y N 1.524 121.743 120.300 -0.134 0.000 2.049 237 Y HA -0.350 4.200 4.550 -0.000 0.000 0.277 237 Y C 2.610 178.190 175.900 -0.534 0.000 1.143 237 Y CA 2.114 59.908 58.100 -0.511 0.000 1.115 237 Y CB -0.415 37.644 38.460 -0.669 0.000 0.975 237 Y HN 0.197 nan 8.280 nan 0.000 0.487 238 E N -0.419 119.394 120.200 -0.645 0.000 2.130 238 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 238 E C 2.177 178.462 176.600 -0.524 0.000 0.998 238 E CA 1.443 57.397 56.400 -0.742 0.000 0.806 238 E CB -0.436 28.798 29.700 -0.778 0.000 0.738 238 E HN 0.470 nan 8.360 nan 0.000 0.459 239 L N 0.163 121.294 121.223 -0.153 0.000 2.093 239 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 239 L C 2.168 179.070 176.870 0.053 0.000 1.085 239 L CA 2.270 57.176 54.840 0.110 0.000 0.755 239 L CB -0.810 41.524 42.059 0.459 0.000 0.904 239 L HN 0.175 nan 8.230 nan 0.000 0.435 240 G N -1.136 107.635 108.800 -0.049 0.000 2.422 240 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 240 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 240 G C 1.439 176.178 174.900 -0.267 0.000 1.146 240 G CA 0.592 45.497 45.100 -0.325 0.000 0.769 240 G HN 0.405 nan 8.290 nan 0.000 0.547 241 E N 0.567 120.556 120.200 -0.352 0.000 2.152 241 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 241 E C 2.561 178.993 176.600 -0.280 0.000 0.983 241 E CA 0.448 56.642 56.400 -0.343 0.000 0.818 241 E CB -0.095 29.324 29.700 -0.469 0.000 0.758 241 E HN 0.206 nan 8.360 nan 0.000 0.467 242 K N 0.287 120.499 120.400 -0.313 0.000 2.026 242 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 242 K C 2.126 178.556 176.600 -0.283 0.000 1.048 242 K CA 0.781 56.886 56.287 -0.304 0.000 0.929 242 K CB -0.684 31.604 32.500 -0.354 0.000 0.713 242 K HN 0.129 nan 8.250 nan 0.000 0.439 243 F N 1.114 120.899 119.950 -0.274 0.000 2.069 243 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 243 F C 2.516 178.243 175.800 -0.122 0.000 1.113 243 F CA 1.006 58.747 58.000 -0.432 0.000 1.214 243 F CB -1.009 37.449 39.000 -0.904 0.000 0.978 243 F HN -0.251 nan 8.300 nan 0.000 0.474 244 V N 0.007 119.921 119.914 0.000 0.000 2.287 244 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 244 V C 2.068 178.223 176.094 0.102 0.000 1.053 244 V CA 2.192 64.478 62.300 -0.023 0.000 1.027 244 V CB -0.652 30.938 31.823 -0.389 0.000 0.646 244 V HN 0.228 nan 8.190 nan 0.000 0.447 245 D N -0.240 120.161 120.400 0.002 0.000 2.126 245 D HA -0.185 4.455 4.640 -0.000 0.000 0.190 245 D C 1.939 178.308 176.300 0.115 0.000 1.001 245 D CA 1.325 55.341 54.000 0.026 0.000 0.841 245 D CB -0.452 40.318 40.800 -0.050 0.000 0.949 245 D HN 0.265 nan 8.370 nan 0.000 0.446 246 L N 1.092 122.393 121.223 0.131 0.000 2.012 246 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 246 L C 2.095 179.173 176.870 0.347 0.000 1.073 246 L CA 1.879 56.836 54.840 0.194 0.000 0.748 246 L CB -0.886 41.279 42.059 0.177 0.000 0.891 246 L HN 0.103 nan 8.230 nan 0.000 0.431 247 E N -1.388 119.102 120.200 0.483 0.000 2.152 247 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 247 E C 1.875 178.683 176.600 0.346 0.000 0.983 247 E CA 1.023 57.670 56.400 0.411 0.000 0.818 247 E CB -0.109 29.849 29.700 0.430 0.000 0.758 247 E HN 0.543 nan 8.360 nan 0.000 0.467 248 D N 0.364 120.991 120.400 0.378 0.000 2.097 248 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 248 D C 1.860 178.302 176.300 0.237 0.000 0.989 248 D CA 1.657 55.841 54.000 0.306 0.000 0.827 248 D CB -0.250 40.706 40.800 0.259 0.000 0.966 248 D HN 0.257 nan 8.370 nan 0.000 0.456 249 A N -0.135 122.821 122.820 0.227 0.000 1.933 249 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 249 A C 2.198 179.985 177.584 0.339 0.000 1.175 249 A CA 0.983 53.149 52.037 0.215 0.000 0.628 249 A CB -1.054 18.027 19.000 0.136 0.000 0.814 249 A HN 0.339 nan 8.150 nan 0.000 0.444 250 F N 0.822 120.868 119.950 0.160 0.000 2.186 250 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 250 F C 2.342 178.282 175.800 0.233 0.000 1.090 250 F CA 1.022 59.130 58.000 0.181 0.000 1.307 250 F CB -0.473 38.578 39.000 0.086 0.000 1.019 250 F HN 0.185 nan 8.300 nan 0.000 0.489 251 R N -0.224 120.466 120.500 0.317 0.000 2.081 251 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 251 R C 2.152 178.587 176.300 0.224 0.000 1.131 251 R CA 1.582 57.775 56.100 0.156 0.000 0.960 251 R CB -0.592 29.719 30.300 0.018 0.000 0.856 251 R HN 0.390 nan 8.270 nan 0.000 0.436 252 Q N -0.444 119.501 119.800 0.241 0.000 2.061 252 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 252 Q C 1.818 177.989 176.000 0.286 0.000 0.984 252 Q CA 1.830 57.768 55.803 0.224 0.000 0.846 252 Q CB -0.264 28.595 28.738 0.201 0.000 0.902 252 Q HN 0.407 nan 8.270 nan 0.000 0.421 253 W N 1.458 122.903 121.300 0.242 0.000 2.318 253 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 253 W C 2.093 178.731 176.519 0.198 0.000 1.221 253 W CA 1.677 59.203 57.345 0.302 0.000 1.266 253 W CB -0.008 29.683 29.460 0.386 0.000 1.150 253 W HN -0.014 nan 8.180 nan 0.000 0.496 254 R N -1.229 119.571 120.500 0.500 0.000 2.081 254 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 254 R C 2.272 178.538 176.300 -0.056 0.000 1.131 254 R CA 1.726 57.982 56.100 0.261 0.000 0.960 254 R CB -1.161 29.285 30.300 0.243 0.000 0.856 254 R HN 0.241 nan 8.270 nan 0.000 0.436 255 F N 1.629 121.487 119.950 -0.154 0.000 2.113 255 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 255 F C 2.391 177.960 175.800 -0.386 0.000 1.103 255 F CA 1.390 59.251 58.000 -0.232 0.000 1.248 255 F CB 0.050 38.960 39.000 -0.150 0.000 0.999 255 F HN -0.195 nan 8.300 nan 0.000 0.475 256 R N -0.647 119.599 120.500 -0.423 0.000 2.092 256 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 256 R C 2.346 177.813 176.300 -1.388 0.000 1.119 256 R CA 1.569 57.212 56.100 -0.762 0.000 0.970 256 R CB -1.431 28.482 30.300 -0.646 0.000 0.864 256 R HN 0.538 nan 8.270 nan 0.000 0.440 257 H N -0.030 117.927 119.070 -1.855 0.000 2.267 257 H HA -0.105 4.451 4.556 -0.000 0.000 0.297 257 H C 2.007 176.712 175.328 -1.038 0.000 1.080 257 H CA 1.742 56.612 56.048 -1.964 0.000 1.278 257 H CB 0.128 28.970 29.762 -1.532 0.000 1.365 257 H HN -0.008 nan 8.280 nan 0.000 0.489 258 V N 0.658 120.063 119.914 -0.849 0.000 2.490 258 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 258 V C 2.127 177.828 176.094 -0.654 0.000 1.061 258 V CA 2.358 64.223 62.300 -0.725 0.000 1.064 258 V CB -0.498 30.973 31.823 -0.588 0.000 0.670 258 V HN 0.586 nan 8.190 nan 0.000 0.461 259 T N -0.459 113.644 114.554 -0.751 0.000 2.777 259 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 259 T C 1.805 176.245 174.700 -0.435 0.000 1.040 259 T CA 2.014 63.735 62.100 -0.632 0.000 1.141 259 T CB -0.382 68.038 68.868 -0.747 0.000 0.868 259 T HN 0.614 nan 8.240 nan 0.000 0.444 260 T N 2.012 116.288 114.554 -0.464 0.000 2.812 260 T HA -0.033 4.317 4.350 -0.000 0.000 0.264 260 T C 2.254 176.825 174.700 -0.215 0.000 1.042 260 T CA 0.738 62.679 62.100 -0.265 0.000 1.140 260 T CB -0.567 68.209 68.868 -0.153 0.000 0.870 260 T HN 0.152 nan 8.240 nan 0.000 0.445 261 V N 1.750 121.488 119.914 -0.293 0.000 2.282 261 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 261 V C 2.570 178.540 176.094 -0.208 0.000 1.057 261 V CA 1.952 64.113 62.300 -0.231 0.000 1.032 261 V CB -0.614 31.023 31.823 -0.310 0.000 0.645 261 V HN 0.547 nan 8.190 nan 0.000 0.447 262 E N 0.655 120.711 120.200 -0.240 0.000 2.106 262 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 262 E C 2.416 178.947 176.600 -0.115 0.000 0.984 262 E CA 1.358 57.658 56.400 -0.168 0.000 0.806 262 E CB -0.074 29.504 29.700 -0.203 0.000 0.750 262 E HN 0.725 nan 8.360 nan 0.000 0.458 263 R N -0.107 120.315 120.500 -0.130 0.000 2.280 263 R HA -0.027 4.313 4.340 -0.000 0.000 0.207 263 R C 1.694 177.959 176.300 -0.059 0.000 1.043 263 R CA 0.980 57.032 56.100 -0.080 0.000 1.006 263 R CB 0.056 30.311 30.300 -0.076 0.000 0.885 263 R HN 0.045 nan 8.270 nan 0.000 0.467 264 V N 1.395 121.254 119.914 -0.092 0.000 2.581 264 V HA 0.002 4.122 4.120 -0.000 0.000 0.240 264 V C 2.104 178.130 176.094 -0.113 0.000 1.054 264 V CA 1.302 63.538 62.300 -0.106 0.000 1.076 264 V CB 0.058 31.765 31.823 -0.194 0.000 0.748 264 V HN 0.530 nan 8.190 nan 0.000 0.474 265 I N -2.102 118.385 120.570 -0.138 0.000 4.227 265 I HA 0.713 4.883 4.170 -0.000 0.000 0.334 265 I C 0.839 176.953 176.117 -0.005 0.000 1.341 265 I CA 0.424 61.684 61.300 -0.067 0.000 1.123 265 I CB 0.531 38.469 38.000 -0.104 0.000 1.097 265 I HN 0.322 nan 8.210 nan 0.000 0.399 266 G N 2.149 110.941 108.800 -0.013 0.000 2.730 266 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.686 266 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.686 266 G C -0.756 174.208 174.900 0.106 0.000 1.343 266 G CA -0.278 44.844 45.100 0.035 0.000 0.826 266 G HN 0.398 nan 8.290 nan 0.000 0.582 267 F N 2.200 122.111 119.950 -0.066 0.000 2.423 267 F HA 0.413 4.939 4.527 -0.000 0.000 0.356 267 F C 1.048 176.824 175.800 -0.041 0.000 1.170 267 F CA -1.012 56.951 58.000 -0.062 0.000 1.163 267 F CB 0.151 39.111 39.000 -0.066 0.000 1.318 267 F HN 0.232 nan 8.300 nan 0.000 0.569 268 K N 6.520 127.057 120.400 0.228 0.000 2.383 268 K HA 0.176 4.496 4.320 -0.000 0.000 0.286 268 K C -0.051 176.483 176.600 -0.110 0.000 1.051 268 K CA -0.442 55.858 56.287 0.022 0.000 0.974 268 K CB 0.671 33.201 32.500 0.051 0.000 0.968 268 K HN 0.586 nan 8.250 nan 0.000 0.475 269 R N 0.432 120.784 120.500 -0.247 0.000 2.536 269 R HA 0.265 4.605 4.340 -0.000 0.000 0.279 269 R C 0.685 176.908 176.300 -0.129 0.000 1.001 269 R CA -0.410 55.515 56.100 -0.292 0.000 1.027 269 R CB 0.767 30.845 30.300 -0.370 0.000 1.096 269 R HN 0.887 nan 8.270 nan 0.000 0.502 270 G N 0.633 109.378 108.800 -0.093 0.000 2.225 270 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.264 270 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.264 270 G C 0.279 175.164 174.900 -0.025 0.000 1.060 270 G CA 0.750 45.819 45.100 -0.050 0.000 0.833 270 G HN 0.733 nan 8.290 nan 0.000 0.498 271 T N -3.207 111.343 114.554 -0.006 0.000 3.332 271 T HA 0.641 4.991 4.350 -0.000 0.000 0.304 271 T C 1.297 176.005 174.700 0.012 0.000 0.971 271 T CA 1.015 63.116 62.100 0.002 0.000 0.954 271 T CB 0.935 69.807 68.868 0.007 0.000 1.175 271 T HN 2.386 nan 8.240 nan 0.000 0.519 272 G N -0.277 108.537 108.800 0.024 0.000 2.619 272 G HA2 0.323 4.282 3.960 -0.000 0.000 0.686 272 G HA3 0.323 4.282 3.960 -0.000 0.000 0.686 272 G C 0.161 175.102 174.900 0.069 0.000 1.256 272 G CA -0.428 44.691 45.100 0.032 0.000 0.826 272 G HN 1.012 nan 8.290 nan 0.000 0.619 273 G N -1.189 107.663 108.800 0.086 0.000 4.098 273 G HA2 0.495 4.455 3.960 -0.000 0.000 0.300 273 G HA3 0.495 4.455 3.960 -0.000 0.000 0.300 273 G C 0.668 175.688 174.900 0.201 0.000 1.187 273 G CA 1.396 46.581 45.100 0.141 0.000 0.964 273 G HN 1.118 nan 8.290 nan 0.000 0.559 274 T N -0.301 114.317 114.554 0.106 0.000 2.954 274 T HA 0.172 4.522 4.350 -0.000 0.000 0.252 274 T C 0.754 175.271 174.700 -0.306 0.000 0.983 274 T CA 0.393 62.499 62.100 0.010 0.000 0.941 274 T CB 0.356 69.199 68.868 -0.041 0.000 1.141 274 T HN 0.547 nan 8.240 nan 0.000 0.500 275 E N -0.300 119.782 120.200 -0.196 0.000 2.415 275 E HA 0.581 4.931 4.350 -0.000 0.000 0.255 275 E C 0.312 176.915 176.600 0.005 0.000 0.936 275 E CA -0.218 56.028 56.400 -0.257 0.000 0.876 275 E CB 0.695 30.195 29.700 -0.335 0.000 1.696 275 E HN 0.240 nan 8.360 nan 0.000 0.435 276 G N -0.633 108.177 108.800 0.015 0.000 2.741 276 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.222 276 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.222 276 G C 0.632 175.568 174.900 0.061 0.000 1.364 276 G CA -0.030 45.107 45.100 0.061 0.000 0.866 276 G HN 0.592 nan 8.290 nan 0.000 0.555 277 V N 0.373 120.296 119.914 0.016 0.000 2.626 277 V HA -0.111 4.008 4.120 -0.000 0.000 0.252 277 V C 3.004 178.924 176.094 -0.289 0.000 1.067 277 V CA 2.871 65.052 62.300 -0.198 0.000 1.081 277 V CB -0.338 31.318 31.823 -0.279 0.000 0.686 277 V HN 1.005 nan 8.190 nan 0.000 0.468 278 S N -0.774 114.928 115.700 0.003 0.000 2.359 278 S HA -0.310 4.160 4.470 -0.000 0.000 0.223 278 S C 1.970 176.597 174.600 0.046 0.000 1.039 278 S CA 2.415 60.685 58.200 0.117 0.000 1.042 278 S CB -0.435 62.937 63.200 0.288 0.000 0.915 278 S HN 0.699 nan 8.310 nan 0.000 0.439 279 Y N 1.820 122.110 120.300 -0.016 0.000 2.097 279 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 279 Y C 1.997 177.880 175.900 -0.029 0.000 1.152 279 Y CA 1.925 60.029 58.100 0.007 0.000 1.136 279 Y CB -0.518 37.970 38.460 0.048 0.000 0.975 279 Y HN 0.257 nan 8.280 nan 0.000 0.498 280 L N -0.240 120.942 121.223 -0.069 0.000 2.141 280 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 280 L C 2.629 179.330 176.870 -0.281 0.000 1.094 280 L CA 1.130 55.842 54.840 -0.214 0.000 0.763 280 L CB -0.536 41.367 42.059 -0.260 0.000 0.908 280 L HN 0.191 nan 8.230 nan 0.000 0.437 281 R N 0.161 120.485 120.500 -0.293 0.000 2.081 281 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 281 R C 2.417 178.597 176.300 -0.200 0.000 1.131 281 R CA 1.304 57.242 56.100 -0.271 0.000 0.960 281 R CB -0.269 29.834 30.300 -0.329 0.000 0.856 281 R HN 0.386 nan 8.270 nan 0.000 0.436 282 R N -0.178 120.202 120.500 -0.201 0.000 2.096 282 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 282 R C 2.155 178.325 176.300 -0.218 0.000 1.127 282 R CA 1.117 57.109 56.100 -0.180 0.000 0.968 282 R CB -0.140 30.062 30.300 -0.163 0.000 0.861 282 R HN 0.095 nan 8.270 nan 0.000 0.440 283 M N 0.542 119.963 119.600 -0.298 0.000 2.358 283 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 283 M C 1.945 178.139 176.300 -0.178 0.000 1.064 283 M CA 1.250 56.399 55.300 -0.252 0.000 1.093 283 M CB -0.635 31.819 32.600 -0.243 0.000 1.401 283 M HN 0.178 nan 8.290 nan 0.000 0.440 284 L N -0.413 120.717 121.223 -0.156 0.000 2.353 284 L HA -0.180 4.160 4.340 -0.000 0.000 0.220 284 L C 1.011 177.785 176.870 -0.161 0.000 1.133 284 L CA 0.659 55.424 54.840 -0.124 0.000 0.798 284 L CB -0.514 41.500 42.059 -0.076 0.000 0.922 284 L HN 0.214 nan 8.230 nan 0.000 0.445 285 D N -0.660 119.641 120.400 -0.165 0.000 2.342 285 D HA 0.092 4.732 4.640 -0.000 0.000 0.221 285 D C 0.294 176.481 176.300 -0.188 0.000 1.101 285 D CA 0.193 54.093 54.000 -0.167 0.000 0.837 285 D CB 0.581 41.304 40.800 -0.129 0.000 0.938 285 D HN -0.016 nan 8.370 nan 0.000 0.508 286 V N 1.613 121.398 119.914 -0.215 0.000 2.508 286 V HA 0.082 4.202 4.120 -0.000 0.000 0.281 286 V C 0.521 176.433 176.094 -0.303 0.000 1.041 286 V CA -0.269 61.891 62.300 -0.234 0.000 1.016 286 V CB 1.668 33.338 31.823 -0.256 0.000 0.984 286 V HN -0.177 nan 8.190 nan 0.000 0.478 287 V N 6.789 126.533 119.914 -0.282 0.000 2.547 287 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 287 V C 0.542 176.421 176.094 -0.359 0.000 1.040 287 V CA -0.293 61.794 62.300 -0.354 0.000 0.913 287 V CB 1.803 33.464 31.823 -0.271 0.000 0.992 287 V HN 0.735 nan 8.190 nan 0.000 0.449 288 L N 2.364 123.271 121.223 -0.526 0.000 2.547 288 L HA 0.369 4.708 4.340 -0.000 0.000 0.218 288 L C -0.016 176.371 176.870 -0.806 0.000 1.048 288 L CA 0.676 55.063 54.840 -0.755 0.000 0.859 288 L CB 0.250 41.586 42.059 -1.207 0.000 1.128 288 L HN 0.503 nan 8.230 nan 0.000 0.483 289 F N -0.164 119.667 119.950 -0.199 0.000 2.531 289 F HA 0.389 4.916 4.527 -0.000 0.000 0.333 289 F C -1.996 173.793 175.800 -0.018 0.000 1.292 289 F CA -2.759 54.957 58.000 -0.473 0.000 1.184 289 F CB -0.068 38.523 39.000 -0.683 0.000 1.426 289 F HN -0.219 nan 8.300 nan 0.000 0.559 290 P HA -0.178 nan 4.420 nan 0.000 0.217 290 P C 1.506 179.009 177.300 0.338 0.000 1.150 290 P CA 1.545 64.791 63.100 0.244 0.000 0.832 290 P CB 0.282 32.131 31.700 0.248 0.000 0.787 291 E N 0.026 120.470 120.200 0.407 0.000 2.208 291 E HA -0.085 4.264 4.350 -0.000 0.000 0.193 291 E C 2.075 178.778 176.600 0.173 0.000 0.988 291 E CA 0.800 57.442 56.400 0.405 0.000 0.828 291 E CB -1.305 28.670 29.700 0.459 0.000 0.763 291 E HN 0.294 nan 8.360 nan 0.000 0.478 292 L N -0.718 120.510 121.223 0.009 0.000 2.131 292 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 292 L C 2.214 178.896 176.870 -0.313 0.000 1.092 292 L CA 1.385 56.019 54.840 -0.345 0.000 0.759 292 L CB -0.363 41.404 42.059 -0.486 0.000 0.903 292 L HN 0.147 nan 8.230 nan 0.000 0.435 293 W N -0.258 120.978 121.300 -0.107 0.000 2.481 293 W HA -0.027 4.633 4.660 -0.000 0.000 0.293 293 W C 2.577 179.041 176.519 -0.092 0.000 1.201 293 W CA 0.112 57.396 57.345 -0.102 0.000 1.328 293 W CB -0.125 29.286 29.460 -0.082 0.000 1.112 293 W HN -0.167 nan 8.180 nan 0.000 0.546 294 K N 1.053 121.549 120.400 0.159 0.000 2.152 294 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 294 K C 1.945 178.559 176.600 0.023 0.000 1.048 294 K CA 1.536 57.860 56.287 0.061 0.000 0.933 294 K CB -1.033 31.486 32.500 0.031 0.000 0.721 294 K HN 0.354 nan 8.250 nan 0.000 0.447 295 L N -0.242 120.978 121.223 -0.006 0.000 2.191 295 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 295 L C 2.064 178.865 176.870 -0.114 0.000 1.103 295 L CA 1.232 56.037 54.840 -0.058 0.000 0.769 295 L CB -0.336 41.647 42.059 -0.126 0.000 0.908 295 L HN -0.057 nan 8.230 nan 0.000 0.438 296 R N 0.799 121.212 120.500 -0.146 0.000 2.103 296 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 296 R C 2.596 178.864 176.300 -0.053 0.000 1.142 296 R CA 2.290 58.317 56.100 -0.122 0.000 0.960 296 R CB -1.101 29.140 30.300 -0.098 0.000 0.858 296 R HN 0.727 nan 8.270 nan 0.000 0.439 297 T N -1.624 112.913 114.554 -0.027 0.000 3.054 297 T HA -0.010 4.340 4.350 -0.000 0.000 0.259 297 T C 0.883 175.580 174.700 -0.004 0.000 1.092 297 T CA 0.925 63.018 62.100 -0.011 0.000 1.121 297 T CB 0.055 68.919 68.868 -0.007 0.000 0.912 297 T HN 0.102 nan 8.240 nan 0.000 0.489 298 D N 0.850 121.249 120.400 -0.000 0.000 2.349 298 D HA 0.222 4.862 4.640 -0.000 0.000 0.214 298 D C 0.947 177.258 176.300 0.019 0.000 1.063 298 D CA -0.183 53.826 54.000 0.016 0.000 0.847 298 D CB 0.191 41.013 40.800 0.036 0.000 0.933 298 D HN 0.400 nan 8.370 nan 0.000 0.513 299 L N 0.000 121.225 121.223 0.004 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.849 54.840 0.015 0.000 0.813 299 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502