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 2p2n_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKSIYVAYTG GTIGMXXXXX XXXXXXXXXX XXXXXXXEFH RPEMPDFTIH DATA SEQUENCE EYTPLMDSSD MTPEDWQHIA EDIKAHYDDY DGFVILHGTD TMAYTASALS DATA SEQUENCE FMLENLGKPV IVTGSQIPLA ELRSDGQINL LNALYVAANY PINEVTLFFN DATA SEQUENCE NRLYRGNRTT KAHADGFDAF ASPNLPPLLE AGIHIRRLNT PPAPHGEGEL DATA SEQUENCE IVHPITPQPI GVVTIYPGIS ADVVRNFLRQ PVKALILRSY GVGNAPQNKA DATA SEQUENCE FLQELQEASD RGIVVVNLTQ CMSGKVNXXX XXXXXALAHA GVIGGADMTV DATA SEQUENCE EATLTKLHYL LSQELDTETI RKAMSQNLRG ELTP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.591 176.600 -0.015 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 4 K N 1.174 121.562 120.400 -0.020 0.000 2.219 4 K HA 0.183 4.463 4.320 -0.067 0.000 0.258 4 K C -0.208 176.405 176.600 0.022 0.000 1.008 4 K CA -0.199 56.075 56.287 -0.021 0.000 0.928 4 K CB 1.557 34.027 32.500 -0.050 0.000 0.983 4 K HN 0.507 nan 8.250 nan 0.000 0.484 5 S N 2.483 118.203 115.700 0.034 0.000 2.605 5 S HA 0.502 4.932 4.470 -0.067 0.000 0.308 5 S C -0.782 173.927 174.600 0.181 0.000 1.113 5 S CA -0.873 57.401 58.200 0.124 0.000 1.049 5 S CB 0.334 63.592 63.200 0.097 0.000 1.001 5 S HN 0.328 nan 8.310 nan 0.000 0.480 6 I N 4.861 125.547 120.570 0.194 0.000 2.441 6 I HA 0.340 4.470 4.170 -0.067 0.000 0.295 6 I C -0.473 175.646 176.117 0.003 0.000 0.994 6 I CA -0.862 60.466 61.300 0.046 0.000 1.144 6 I CB 1.304 39.309 38.000 0.008 0.000 1.314 6 I HN 0.770 nan 8.210 nan 0.000 0.445 7 Y N 6.223 126.245 120.300 -0.463 0.000 2.313 7 Y HA 0.507 5.017 4.550 -0.067 0.000 0.332 7 Y C -0.586 175.205 175.900 -0.181 0.000 1.071 7 Y CA -0.431 57.303 58.100 -0.610 0.000 1.169 7 Y CB 1.297 39.196 38.460 -0.935 0.000 1.192 7 Y HN 0.267 nan 8.280 nan 0.000 0.487 8 V N 6.502 125.978 119.914 -0.731 0.000 2.378 8 V HA 0.599 4.679 4.120 -0.067 0.000 0.288 8 V C -0.230 175.426 176.094 -0.731 0.000 1.016 8 V CA -0.814 61.185 62.300 -0.502 0.000 0.840 8 V CB 0.885 32.588 31.823 -0.199 0.000 0.994 8 V HN 0.960 nan 8.190 nan 0.000 0.431 9 A N 4.963 127.503 122.820 -0.466 0.000 2.316 9 A HA 0.451 4.731 4.320 -0.067 0.000 0.311 9 A C -0.543 176.906 177.584 -0.225 0.000 1.339 9 A CA -0.322 51.559 52.037 -0.260 0.000 0.960 9 A CB -0.147 18.887 19.000 0.057 0.000 1.152 9 A HN 0.942 nan 8.150 nan 0.000 0.547 10 Y N 4.022 124.114 120.300 -0.347 0.000 2.627 10 Y HA 0.215 4.725 4.550 -0.066 0.000 0.347 10 Y C 1.459 177.071 175.900 -0.479 0.000 1.099 10 Y CA 0.082 58.007 58.100 -0.291 0.000 1.408 10 Y CB 0.594 38.970 38.460 -0.141 0.000 1.247 10 Y HN 0.778 nan 8.280 nan 0.000 0.506 11 T N 0.988 115.192 114.554 -0.582 0.000 3.054 11 T HA 0.501 4.811 4.350 -0.067 0.000 0.259 11 T C 0.910 175.303 174.700 -0.511 0.000 1.092 11 T CA 0.577 62.167 62.100 -0.849 0.000 1.121 11 T CB 0.291 68.769 68.868 -0.650 0.000 0.912 11 T HN 0.882 nan 8.240 nan 0.000 0.489 12 G N -0.465 108.078 108.800 -0.428 0.000 2.260 12 G HA2 0.471 4.391 3.960 -0.067 0.000 0.250 12 G HA3 0.471 4.391 3.960 -0.067 0.000 0.250 12 G C 0.061 174.973 174.900 0.019 0.000 1.340 12 G CA -0.137 44.787 45.100 -0.293 0.000 1.056 12 G HN 1.683 nan 8.290 nan 0.000 0.471 13 G N -2.663 106.145 108.800 0.012 0.000 2.710 13 G HA2 0.267 4.187 3.960 -0.067 0.000 0.668 13 G HA3 0.267 4.187 3.960 -0.067 0.000 0.668 13 G C 0.926 175.905 174.900 0.131 0.000 1.320 13 G CA 0.702 45.846 45.100 0.074 0.000 0.860 13 G HN 1.843 nan 8.290 nan 0.000 0.538 14 T N 0.156 114.791 114.554 0.135 0.000 2.653 14 T HA -0.225 4.085 4.350 -0.067 0.000 0.268 14 T C 2.495 177.273 174.700 0.131 0.000 1.035 14 T CA 2.150 64.327 62.100 0.129 0.000 1.154 14 T CB -0.366 68.588 68.868 0.144 0.000 0.862 14 T HN 0.792 nan 8.240 nan 0.000 0.441 15 I N 0.592 121.250 120.570 0.147 0.000 2.229 15 I HA -0.235 3.895 4.170 -0.067 0.000 0.250 15 I C 2.002 178.145 176.117 0.044 0.000 1.096 15 I CA 1.763 63.118 61.300 0.092 0.000 1.358 15 I CB -0.175 37.866 38.000 0.070 0.000 1.047 15 I HN 0.358 nan 8.210 nan 0.000 0.422 16 G N -0.316 108.556 108.800 0.121 0.000 3.277 16 G HA2 0.280 4.199 3.960 -0.067 0.000 0.243 16 G HA3 0.280 4.199 3.960 -0.067 0.000 0.243 16 G C 0.586 175.575 174.900 0.149 0.000 1.107 16 G CA -0.440 44.744 45.100 0.139 0.000 0.771 16 G HN 0.195 nan 8.290 nan 0.000 0.544 41 F N 1.295 121.108 119.950 -0.229 0.000 2.293 41 F HA -0.012 4.474 4.527 -0.067 0.000 0.300 41 F C 1.893 177.583 175.800 -0.183 0.000 1.086 41 F CA 1.240 59.078 58.000 -0.270 0.000 1.375 41 F CB 0.252 39.028 39.000 -0.374 0.000 1.045 41 F HN 0.186 nan 8.300 nan 0.000 0.516 42 H N -0.359 118.879 119.070 0.281 0.000 2.592 42 H HA 0.218 4.733 4.556 -0.067 0.000 0.279 42 H C 0.507 175.895 175.328 0.099 0.000 1.089 42 H CA -0.244 55.909 56.048 0.176 0.000 1.150 42 H CB -0.276 29.551 29.762 0.109 0.000 1.575 42 H HN 0.249 nan 8.280 nan 0.000 0.547 43 R N 2.084 122.659 120.500 0.125 0.000 2.707 43 R HA 0.132 4.432 4.340 -0.067 0.000 0.270 43 R C -1.677 174.666 176.300 0.072 0.000 1.083 43 R CA -1.160 54.984 56.100 0.074 0.000 1.182 43 R CB 0.128 30.439 30.300 0.019 0.000 1.084 43 R HN -0.139 nan 8.270 nan 0.000 0.528 44 P HA -0.126 nan 4.420 nan 0.000 0.225 44 P C 0.073 177.405 177.300 0.054 0.000 1.148 44 P CA 1.217 64.347 63.100 0.049 0.000 0.779 44 P CB 0.223 31.943 31.700 0.033 0.000 0.780 45 E N -1.418 118.816 120.200 0.056 0.000 2.299 45 E HA 0.058 4.368 4.350 -0.067 0.000 0.193 45 E C 1.011 177.691 176.600 0.134 0.000 0.998 45 E CA 0.379 56.833 56.400 0.089 0.000 0.851 45 E CB -0.297 29.451 29.700 0.080 0.000 0.795 45 E HN 0.180 nan 8.360 nan 0.000 0.492 46 M N 1.899 121.565 119.600 0.111 0.000 2.242 46 M HA 0.198 4.638 4.480 -0.067 0.000 0.344 46 M C -2.147 174.234 176.300 0.135 0.000 1.140 46 M CA -2.605 52.776 55.300 0.136 0.000 1.160 46 M CB 0.009 32.684 32.600 0.124 0.000 1.491 46 M HN -0.121 nan 8.290 nan 0.000 0.459 47 P HA 0.090 nan 4.420 nan 0.000 0.274 47 P C -0.749 176.686 177.300 0.226 0.000 1.246 47 P CA -0.305 62.866 63.100 0.118 0.000 0.795 47 P CB 0.557 32.298 31.700 0.068 0.000 1.006 48 D N 0.485 120.984 120.400 0.165 0.000 2.399 48 D HA 0.282 4.882 4.640 -0.067 0.000 0.241 48 D C 0.011 176.477 176.300 0.277 0.000 1.133 48 D CA 0.833 54.926 54.000 0.155 0.000 0.890 48 D CB 0.095 40.941 40.800 0.077 0.000 1.201 48 D HN 0.330 nan 8.370 nan 0.000 0.432 49 F N -2.030 117.984 119.950 0.108 0.000 2.619 49 F HA 0.545 5.032 4.527 -0.067 0.000 0.308 49 F C -1.023 174.830 175.800 0.088 0.000 1.097 49 F CA -0.907 57.144 58.000 0.085 0.000 0.953 49 F CB 1.391 40.420 39.000 0.049 0.000 1.287 49 F HN -0.033 nan 8.300 nan 0.000 0.446 50 T N 3.592 118.257 114.554 0.185 0.000 2.861 50 T HA 0.640 4.950 4.350 -0.067 0.000 0.287 50 T C -0.629 174.104 174.700 0.054 0.000 1.003 50 T CA -0.443 61.716 62.100 0.098 0.000 0.977 50 T CB 1.683 70.672 68.868 0.201 0.000 0.996 50 T HN 0.605 nan 8.240 nan 0.000 0.448 51 I N 2.730 123.346 120.570 0.077 0.000 2.354 51 I HA 0.280 4.410 4.170 -0.067 0.000 0.292 51 I C 0.330 176.516 176.117 0.114 0.000 0.989 51 I CA -0.713 60.612 61.300 0.042 0.000 1.188 51 I CB 1.053 39.110 38.000 0.094 0.000 1.342 51 I HN 0.672 nan 8.210 nan 0.000 0.457 52 H N 7.003 126.040 119.070 -0.054 0.000 2.623 52 H HA 0.275 4.791 4.556 -0.067 0.000 0.299 52 H C -0.644 174.822 175.328 0.231 0.000 1.052 52 H CA -0.708 55.409 56.048 0.115 0.000 1.231 52 H CB 0.988 30.868 29.762 0.197 0.000 1.389 52 H HN 0.638 nan 8.280 nan 0.000 0.469 53 E N 5.537 125.947 120.200 0.351 0.000 2.223 53 E HA 0.021 4.331 4.350 -0.067 0.000 0.282 53 E C -0.723 175.976 176.600 0.165 0.000 1.046 53 E CA -0.613 55.920 56.400 0.222 0.000 0.857 53 E CB 0.488 30.338 29.700 0.251 0.000 1.055 53 E HN 0.490 nan 8.360 nan 0.000 0.409 54 Y N 2.412 122.527 120.300 -0.309 0.000 2.426 54 Y HA 0.104 4.614 4.550 -0.067 0.000 0.344 54 Y C 0.506 176.344 175.900 -0.104 0.000 1.256 54 Y CA -0.193 57.770 58.100 -0.230 0.000 1.451 54 Y CB 1.321 39.631 38.460 -0.251 0.000 1.342 54 Y HN 0.371 nan 8.280 nan 0.000 0.600 55 T N 4.720 119.308 114.554 0.057 0.000 2.965 55 T HA 0.362 4.671 4.350 -0.067 0.000 0.306 55 T C -2.305 172.396 174.700 0.002 0.000 0.991 55 T CA -1.201 60.914 62.100 0.025 0.000 1.001 55 T CB 1.058 69.944 68.868 0.030 0.000 0.984 55 T HN 0.382 nan 8.240 nan 0.000 0.446 56 P HA 0.459 nan 4.420 nan 0.000 0.276 56 P C -0.605 176.691 177.300 -0.005 0.000 1.252 56 P CA -0.716 62.385 63.100 0.002 0.000 0.802 56 P CB 1.061 32.760 31.700 -0.000 0.000 1.035 57 L N 1.177 122.365 121.223 -0.060 0.000 2.380 57 L HA 0.307 4.607 4.340 -0.067 0.000 0.273 57 L C 0.752 177.564 176.870 -0.096 0.000 1.138 57 L CA -0.082 54.671 54.840 -0.144 0.000 0.832 57 L CB 0.278 42.206 42.059 -0.218 0.000 1.124 57 L HN 0.325 nan 8.230 nan 0.000 0.454 58 M N 2.487 122.018 119.600 -0.115 0.000 2.393 58 M HA 0.290 4.730 4.480 -0.067 0.000 0.316 58 M C -1.002 175.245 176.300 -0.088 0.000 1.087 58 M CA -0.873 54.379 55.300 -0.079 0.000 0.937 58 M CB 2.077 34.643 32.600 -0.058 0.000 1.668 58 M HN 0.420 nan 8.290 nan 0.000 0.438 59 D N 1.611 121.982 120.400 -0.049 0.000 2.417 59 D HA 0.009 4.609 4.640 -0.067 0.000 0.250 59 D C 1.081 177.356 176.300 -0.043 0.000 1.166 59 D CA 0.286 54.268 54.000 -0.030 0.000 0.881 59 D CB 1.236 42.031 40.800 -0.009 0.000 1.164 59 D HN 0.716 nan 8.370 nan 0.000 0.467 60 S N 1.157 116.833 115.700 -0.040 0.000 2.442 60 S HA -0.188 4.242 4.470 -0.067 0.000 0.236 60 S C 1.752 176.378 174.600 0.043 0.000 1.007 60 S CA 1.197 59.386 58.200 -0.018 0.000 0.965 60 S CB -0.180 63.059 63.200 0.064 0.000 0.773 60 S HN 0.427 nan 8.310 nan 0.000 0.504 61 S N 1.083 116.799 115.700 0.027 0.000 2.469 61 S HA -0.050 4.380 4.470 -0.067 0.000 0.238 61 S C 1.044 175.633 174.600 -0.018 0.000 0.998 61 S CA 0.917 59.122 58.200 0.008 0.000 0.957 61 S CB -0.401 62.804 63.200 0.008 0.000 0.764 61 S HN 0.516 nan 8.310 nan 0.000 0.514 62 D N 0.740 121.128 120.400 -0.021 0.000 2.350 62 D HA 0.204 4.804 4.640 -0.067 0.000 0.213 62 D C 0.331 176.599 176.300 -0.053 0.000 1.031 62 D CA 0.152 54.131 54.000 -0.035 0.000 0.861 62 D CB -0.021 40.762 40.800 -0.028 0.000 0.926 62 D HN 0.379 nan 8.370 nan 0.000 0.520 63 M N 1.192 120.764 119.600 -0.047 0.000 2.249 63 M HA 0.051 4.491 4.480 -0.067 0.000 0.340 63 M C 0.908 177.099 176.300 -0.182 0.000 1.166 63 M CA 0.557 55.813 55.300 -0.073 0.000 1.115 63 M CB 0.313 32.939 32.600 0.043 0.000 1.606 63 M HN -0.064 nan 8.290 nan 0.000 0.448 64 T N -0.082 114.294 114.554 -0.298 0.000 2.942 64 T HA 0.525 4.835 4.350 -0.067 0.000 0.289 64 T C -2.274 171.892 174.700 -0.889 0.000 1.044 64 T CA -1.813 60.022 62.100 -0.443 0.000 1.023 64 T CB 1.851 70.545 68.868 -0.289 0.000 1.123 64 T HN 0.296 nan 8.240 nan 0.000 0.512 65 P HA -0.045 nan 4.420 nan 0.000 0.218 65 P C 1.308 178.069 177.300 -0.898 0.000 1.148 65 P CA 0.781 62.815 63.100 -1.777 0.000 0.822 65 P CB 0.111 31.017 31.700 -1.323 0.000 0.784 66 E N -0.171 119.699 120.200 -0.550 0.000 2.204 66 E HA -0.177 4.133 4.350 -0.067 0.000 0.195 66 E C 1.430 177.670 176.600 -0.601 0.000 0.990 66 E CA 1.137 57.275 56.400 -0.436 0.000 0.821 66 E CB -0.885 28.626 29.700 -0.316 0.000 0.750 66 E HN 0.225 nan 8.360 nan 0.000 0.477 67 D N -0.868 119.247 120.400 -0.475 0.000 2.178 67 D HA -0.152 4.447 4.640 -0.067 0.000 0.202 67 D C 1.461 177.776 176.300 0.026 0.000 0.974 67 D CA 0.612 54.483 54.000 -0.216 0.000 0.841 67 D CB -0.277 40.477 40.800 -0.077 0.000 0.953 67 D HN 0.360 nan 8.370 nan 0.000 0.478 68 W N 1.598 122.890 121.300 -0.013 0.000 2.358 68 W HA -0.122 4.497 4.660 -0.068 0.000 0.303 68 W C 2.468 179.015 176.519 0.047 0.000 1.208 68 W CA 0.321 57.692 57.345 0.044 0.000 1.274 68 W CB -1.429 28.051 29.460 0.034 0.000 1.138 68 W HN 0.127 nan 8.180 nan 0.000 0.515 69 Q N -0.075 119.821 119.800 0.161 0.000 2.061 69 Q HA -0.235 4.065 4.340 -0.067 0.000 0.204 69 Q C 2.128 178.230 176.000 0.170 0.000 0.984 69 Q CA 2.186 58.056 55.803 0.113 0.000 0.846 69 Q CB -0.681 28.059 28.738 0.003 0.000 0.902 69 Q HN 0.211 nan 8.270 nan 0.000 0.421 70 H N -0.015 119.145 119.070 0.150 0.000 2.352 70 H HA -0.109 4.407 4.556 -0.066 0.000 0.299 70 H C 2.127 177.581 175.328 0.210 0.000 1.097 70 H CA 1.681 57.812 56.048 0.138 0.000 1.311 70 H CB -0.422 29.406 29.762 0.111 0.000 1.377 70 H HN 0.366 nan 8.280 nan 0.000 0.504 71 I N 0.408 121.224 120.570 0.410 0.000 2.202 71 I HA -0.222 3.908 4.170 -0.067 0.000 0.242 71 I C 2.756 179.048 176.117 0.292 0.000 1.091 71 I CA 1.040 62.587 61.300 0.412 0.000 1.368 71 I CB -0.382 37.843 38.000 0.376 0.000 1.058 71 I HN 0.172 nan 8.210 nan 0.000 0.410 72 A N 0.450 123.408 122.820 0.229 0.000 1.902 72 A HA -0.196 4.084 4.320 -0.067 0.000 0.217 72 A C 2.231 179.883 177.584 0.113 0.000 1.181 72 A CA 1.559 53.683 52.037 0.145 0.000 0.623 72 A CB -0.418 18.663 19.000 0.135 0.000 0.818 72 A HN 0.350 nan 8.150 nan 0.000 0.443 73 E N -0.102 120.184 120.200 0.143 0.000 2.150 73 E HA -0.174 4.136 4.350 -0.067 0.000 0.193 73 E C 1.620 178.288 176.600 0.114 0.000 0.985 73 E CA 1.336 57.800 56.400 0.107 0.000 0.814 73 E CB -0.436 29.337 29.700 0.121 0.000 0.752 73 E HN 0.714 nan 8.360 nan 0.000 0.466 74 D N 0.801 121.319 120.400 0.196 0.000 2.117 74 D HA -0.112 4.488 4.640 -0.067 0.000 0.197 74 D C 1.975 178.443 176.300 0.280 0.000 0.987 74 D CA 0.871 55.048 54.000 0.295 0.000 0.829 74 D CB -0.127 40.930 40.800 0.429 0.000 0.961 74 D HN 0.117 nan 8.370 nan 0.000 0.460 75 I N 0.002 120.677 120.570 0.176 0.000 2.286 75 I HA -0.211 3.919 4.170 -0.067 0.000 0.248 75 I C 2.520 178.589 176.117 -0.080 0.000 1.115 75 I CA 0.885 62.176 61.300 -0.016 0.000 1.392 75 I CB -0.292 37.656 38.000 -0.087 0.000 1.065 75 I HN 0.037 nan 8.210 nan 0.000 0.418 76 K N 1.404 121.782 120.400 -0.036 0.000 2.002 76 K HA -0.203 4.077 4.320 -0.067 0.000 0.209 76 K C 2.285 178.872 176.600 -0.022 0.000 1.048 76 K CA 1.588 57.839 56.287 -0.061 0.000 0.930 76 K CB -0.166 32.299 32.500 -0.058 0.000 0.714 76 K HN 0.282 nan 8.250 nan 0.000 0.438 77 A N 1.048 123.836 122.820 -0.054 0.000 1.917 77 A HA -0.197 4.083 4.320 -0.067 0.000 0.219 77 A C 1.667 179.096 177.584 -0.260 0.000 1.182 77 A CA 1.646 53.574 52.037 -0.181 0.000 0.633 77 A CB -0.777 18.053 19.000 -0.283 0.000 0.819 77 A HN 0.466 nan 8.150 nan 0.000 0.448 78 H N -3.383 115.692 119.070 0.008 0.000 2.539 78 H HA 0.037 4.553 4.556 -0.067 0.000 0.269 78 H C 1.594 177.163 175.328 0.402 0.000 0.980 78 H CA 0.704 56.831 56.048 0.132 0.000 1.152 78 H CB -0.165 29.441 29.762 -0.260 0.000 1.407 78 H HN 0.692 nan 8.280 nan 0.000 0.564 79 Y N 2.717 123.111 120.300 0.157 0.000 2.081 79 Y HA -0.253 4.257 4.550 -0.066 0.000 0.280 79 Y C 1.720 177.844 175.900 0.375 0.000 1.163 79 Y CA 1.775 59.980 58.100 0.176 0.000 1.135 79 Y CB -0.121 38.306 38.460 -0.054 0.000 0.970 79 Y HN 0.025 nan 8.280 nan 0.000 0.498 80 D N -0.297 120.241 120.400 0.230 0.000 2.263 80 D HA -0.130 4.470 4.640 -0.067 0.000 0.208 80 D C 1.081 177.392 176.300 0.019 0.000 0.971 80 D CA 1.567 55.617 54.000 0.083 0.000 0.867 80 D CB -0.266 40.591 40.800 0.096 0.000 0.929 80 D HN 0.458 nan 8.370 nan 0.000 0.492 81 D N -1.608 118.823 120.400 0.052 0.000 2.369 81 D HA 0.083 4.683 4.640 -0.067 0.000 0.211 81 D C -0.430 175.563 176.300 -0.511 0.000 1.077 81 D CA 0.052 53.929 54.000 -0.206 0.000 0.842 81 D CB 0.311 40.959 40.800 -0.253 0.000 0.947 81 D HN 0.205 nan 8.370 nan 0.000 0.509 82 Y N -0.453 119.858 120.300 0.018 0.000 2.581 82 Y HA 0.263 4.773 4.550 -0.067 0.000 0.345 82 Y C 0.809 176.543 175.900 -0.276 0.000 1.036 82 Y CA -1.080 56.930 58.100 -0.150 0.000 1.042 82 Y CB 1.578 39.876 38.460 -0.269 0.000 1.289 82 Y HN -0.299 nan 8.280 nan 0.000 0.471 83 D N 0.618 120.944 120.400 -0.124 0.000 2.348 83 D HA 0.228 4.828 4.640 -0.067 0.000 0.211 83 D C 0.539 176.707 176.300 -0.220 0.000 0.998 83 D CA 0.770 54.684 54.000 -0.144 0.000 0.873 83 D CB 0.832 41.579 40.800 -0.088 0.000 0.925 83 D HN 0.694 nan 8.370 nan 0.000 0.524 84 G N -0.171 108.330 108.800 -0.497 0.000 2.576 84 G HA2 0.483 4.403 3.960 -0.067 0.000 0.290 84 G HA3 0.483 4.403 3.960 -0.067 0.000 0.290 84 G C -1.895 172.482 174.900 -0.872 0.000 1.442 84 G CA -0.840 43.989 45.100 -0.453 0.000 0.792 84 G HN -0.049 nan 8.290 nan 0.000 0.491 85 F N -0.204 119.823 119.950 0.130 0.000 2.547 85 F HA 0.629 5.116 4.527 -0.066 0.000 0.316 85 F C -0.070 175.786 175.800 0.094 0.000 1.121 85 F CA -0.979 57.119 58.000 0.163 0.000 0.911 85 F CB 2.795 41.939 39.000 0.239 0.000 1.179 85 F HN 0.292 nan 8.300 nan 0.000 0.443 86 V N 4.915 124.919 119.914 0.151 0.000 2.448 86 V HA 0.456 4.536 4.120 -0.067 0.000 0.295 86 V C -0.460 175.672 176.094 0.063 0.000 1.025 86 V CA -0.667 61.673 62.300 0.067 0.000 0.859 86 V CB 1.861 33.665 31.823 -0.032 0.000 0.988 86 V HN 0.448 nan 8.190 nan 0.000 0.431 87 I N 5.986 126.609 120.570 0.088 0.000 2.328 87 I HA 0.389 4.519 4.170 -0.067 0.000 0.287 87 I C -0.099 176.069 176.117 0.084 0.000 1.012 87 I CA -0.406 60.943 61.300 0.080 0.000 1.195 87 I CB 1.262 39.332 38.000 0.118 0.000 1.350 87 I HN 0.392 nan 8.210 nan 0.000 0.464 88 L N 6.633 127.889 121.223 0.055 0.000 2.290 88 L HA 0.379 4.679 4.340 -0.067 0.000 0.284 88 L C -0.101 176.871 176.870 0.169 0.000 1.078 88 L CA 0.027 54.936 54.840 0.115 0.000 0.815 88 L CB 0.563 42.675 42.059 0.088 0.000 1.162 88 L HN 0.544 nan 8.230 nan 0.000 0.435 89 H N 2.204 121.334 119.070 0.100 0.000 3.079 89 H HA 0.271 4.786 4.556 -0.067 0.000 0.356 89 H C -0.442 174.974 175.328 0.148 0.000 1.221 89 H CA -0.445 55.658 56.048 0.092 0.000 1.185 89 H CB 2.143 31.949 29.762 0.074 0.000 1.882 89 H HN 0.661 nan 8.280 nan 0.000 0.543 90 G N 0.933 109.814 108.800 0.134 0.000 2.491 90 G HA2 0.111 4.031 3.960 -0.067 0.000 0.238 90 G HA3 0.111 4.031 3.960 -0.067 0.000 0.238 90 G C 1.103 176.261 174.900 0.430 0.000 1.277 90 G CA 0.366 45.604 45.100 0.229 0.000 0.851 90 G HN 0.681 nan 8.290 nan 0.000 0.573 91 T N -0.995 113.757 114.554 0.331 0.000 2.985 91 T HA -0.067 4.243 4.350 -0.067 0.000 0.266 91 T C 1.531 176.411 174.700 0.299 0.000 1.076 91 T CA 1.300 63.623 62.100 0.370 0.000 1.135 91 T CB -0.046 68.955 68.868 0.221 0.000 0.890 91 T HN 0.346 nan 8.240 nan 0.000 0.480 92 D N 2.485 123.008 120.400 0.204 0.000 2.158 92 D HA -0.074 4.526 4.640 -0.067 0.000 0.197 92 D C 1.952 178.400 176.300 0.247 0.000 0.995 92 D CA 2.047 56.139 54.000 0.152 0.000 0.846 92 D CB -0.317 40.543 40.800 0.100 0.000 0.941 92 D HN 0.724 nan 8.370 nan 0.000 0.456 93 T N -3.153 111.605 114.554 0.341 0.000 3.288 93 T HA 0.231 4.541 4.350 -0.067 0.000 0.293 93 T C 1.370 176.299 174.700 0.382 0.000 1.008 93 T CA -0.307 62.058 62.100 0.442 0.000 0.929 93 T CB -0.127 68.917 68.868 0.293 0.000 1.152 93 T HN -0.038 nan 8.240 nan 0.000 0.517 94 M N 1.557 121.296 119.600 0.232 0.000 2.106 94 M HA -0.038 4.402 4.480 -0.067 0.000 0.259 94 M C 2.417 178.587 176.300 -0.216 0.000 1.068 94 M CA 2.269 57.432 55.300 -0.229 0.000 1.100 94 M CB -0.397 32.116 32.600 -0.145 0.000 1.351 94 M HN 0.500 nan 8.290 nan 0.000 0.404 95 A N -0.655 122.153 122.820 -0.020 0.000 1.972 95 A HA -0.183 4.097 4.320 -0.067 0.000 0.219 95 A C 1.684 179.150 177.584 -0.197 0.000 1.169 95 A CA 1.389 53.345 52.037 -0.135 0.000 0.635 95 A CB -1.133 17.818 19.000 -0.081 0.000 0.810 95 A HN 0.682 nan 8.150 nan 0.000 0.446 96 Y N 0.346 120.588 120.300 -0.097 0.000 2.133 96 Y HA -0.174 4.336 4.550 -0.067 0.000 0.287 96 Y C 3.010 178.632 175.900 -0.464 0.000 1.134 96 Y CA 1.838 59.834 58.100 -0.174 0.000 1.133 96 Y CB -0.981 37.525 38.460 0.076 0.000 0.987 96 Y HN 0.243 nan 8.280 nan 0.000 0.502 97 T N 0.139 114.597 114.554 -0.159 0.000 2.652 97 T HA -0.293 4.017 4.350 -0.067 0.000 0.267 97 T C 2.229 176.736 174.700 -0.322 0.000 1.039 97 T CA 1.531 63.445 62.100 -0.310 0.000 1.153 97 T CB -0.799 68.005 68.868 -0.106 0.000 0.863 97 T HN 0.470 nan 8.240 nan 0.000 0.428 98 A N 1.427 124.080 122.820 -0.279 0.000 1.892 98 A HA -0.166 4.114 4.320 -0.067 0.000 0.218 98 A C 2.634 180.055 177.584 -0.271 0.000 1.188 98 A CA 2.311 54.206 52.037 -0.236 0.000 0.631 98 A CB -1.057 17.806 19.000 -0.229 0.000 0.822 98 A HN 0.462 nan 8.150 nan 0.000 0.447 99 S N -0.236 115.285 115.700 -0.298 0.000 2.356 99 S HA -0.055 4.375 4.470 -0.067 0.000 0.223 99 S C 2.349 176.763 174.600 -0.311 0.000 1.032 99 S CA 1.298 59.318 58.200 -0.301 0.000 1.005 99 S CB -0.591 62.486 63.200 -0.205 0.000 0.867 99 S HN 0.841 nan 8.310 nan 0.000 0.449 100 A N 1.648 124.225 122.820 -0.406 0.000 1.883 100 A HA -0.061 4.219 4.320 -0.067 0.000 0.217 100 A C 2.133 179.618 177.584 -0.165 0.000 1.186 100 A CA 1.343 53.170 52.037 -0.350 0.000 0.624 100 A CB -0.884 17.549 19.000 -0.944 0.000 0.822 100 A HN 0.458 nan 8.150 nan 0.000 0.444 101 L N 0.531 121.638 121.223 -0.194 0.000 2.127 101 L HA -0.207 4.093 4.340 -0.067 0.000 0.211 101 L C 3.014 179.780 176.870 -0.173 0.000 1.089 101 L CA 1.571 56.347 54.840 -0.106 0.000 0.757 101 L CB -0.587 41.434 42.059 -0.063 0.000 0.899 101 L HN 0.659 nan 8.230 nan 0.000 0.434 102 S N -0.020 115.491 115.700 -0.315 0.000 2.382 102 S HA -0.166 4.264 4.470 -0.067 0.000 0.228 102 S C 1.814 176.090 174.600 -0.540 0.000 1.027 102 S CA 1.019 58.955 58.200 -0.441 0.000 0.991 102 S CB -0.591 62.246 63.200 -0.604 0.000 0.823 102 S HN 0.302 nan 8.310 nan 0.000 0.469 103 F N 1.397 121.177 119.950 -0.282 0.000 2.187 103 F HA 0.344 4.831 4.527 -0.066 0.000 0.295 103 F C 2.575 177.978 175.800 -0.661 0.000 1.091 103 F CA 0.749 58.401 58.000 -0.580 0.000 1.308 103 F CB -0.683 37.937 39.000 -0.634 0.000 1.030 103 F HN 0.156 nan 8.300 nan 0.000 0.487 104 M N -0.408 119.107 119.600 -0.142 0.000 2.229 104 M HA -0.056 4.384 4.480 -0.067 0.000 0.264 104 M C 0.209 176.557 176.300 0.081 0.000 1.063 104 M CA 1.075 56.404 55.300 0.048 0.000 1.114 104 M CB -0.250 32.430 32.600 0.132 0.000 1.387 104 M HN -0.103 nan 8.290 nan 0.000 0.420 105 L N 0.972 122.181 121.223 -0.024 0.000 2.265 105 L HA 0.286 4.586 4.340 -0.067 0.000 0.288 105 L C -0.113 176.739 176.870 -0.031 0.000 1.058 105 L CA -0.264 54.548 54.840 -0.046 0.000 0.809 105 L CB 0.719 42.735 42.059 -0.072 0.000 1.179 105 L HN 0.095 nan 8.230 nan 0.000 0.429 106 E N 3.423 123.616 120.200 -0.012 0.000 2.256 106 E HA 0.271 4.580 4.350 -0.067 0.000 0.267 106 E C -0.501 176.065 176.600 -0.057 0.000 0.892 106 E CA -0.667 55.741 56.400 0.013 0.000 0.775 106 E CB 1.057 30.859 29.700 0.170 0.000 1.207 106 E HN 0.567 nan 8.360 nan 0.000 0.420 107 N N 1.826 120.473 118.700 -0.089 0.000 2.740 107 N HA -0.222 4.478 4.740 -0.067 0.000 0.248 107 N C -0.660 174.811 175.510 -0.066 0.000 1.062 107 N CA 0.495 53.455 53.050 -0.151 0.000 0.704 107 N CB -1.402 37.023 38.487 -0.104 0.000 0.968 107 N HN 0.410 nan 8.380 nan 0.000 0.547 108 L N 0.355 121.590 121.223 0.020 0.000 2.513 108 L HA 0.379 4.679 4.340 -0.067 0.000 0.272 108 L C 1.425 178.497 176.870 0.337 0.000 1.187 108 L CA 0.919 55.849 54.840 0.150 0.000 0.895 108 L CB 0.612 42.759 42.059 0.148 0.000 1.147 108 L HN 0.263 nan 8.230 nan 0.000 0.483 109 G N 4.513 113.552 108.800 0.398 0.000 3.192 109 G HA2 0.200 4.120 3.960 -0.067 0.000 0.239 109 G HA3 0.200 4.120 3.960 -0.067 0.000 0.239 109 G C 0.236 175.309 174.900 0.289 0.000 1.084 109 G CA -0.239 45.077 45.100 0.360 0.000 0.784 109 G HN 0.532 nan 8.290 nan 0.000 0.540 110 K N 0.485 121.093 120.400 0.346 0.000 2.477 110 K HA 0.435 4.715 4.320 -0.067 0.000 0.255 110 K C -3.002 173.778 176.600 0.300 0.000 0.952 110 K CA -2.053 54.399 56.287 0.275 0.000 0.826 110 K CB 2.982 35.672 32.500 0.315 0.000 1.331 110 K HN -0.201 nan 8.250 nan 0.000 0.437 111 P HA 0.086 nan 4.420 nan 0.000 0.271 111 P C -0.835 176.641 177.300 0.293 0.000 1.216 111 P CA -0.317 62.897 63.100 0.189 0.000 0.771 111 P CB 0.689 32.452 31.700 0.105 0.000 0.864 112 V N 5.474 125.529 119.914 0.234 0.000 2.407 112 V HA 0.401 4.481 4.120 -0.067 0.000 0.291 112 V C 0.266 176.450 176.094 0.150 0.000 1.018 112 V CA -0.406 62.043 62.300 0.248 0.000 0.842 112 V CB 1.367 33.306 31.823 0.193 0.000 0.996 112 V HN 0.389 nan 8.190 nan 0.000 0.426 113 I N 5.340 125.996 120.570 0.143 0.000 2.410 113 I HA 0.464 4.594 4.170 -0.067 0.000 0.286 113 I C -0.472 175.702 176.117 0.095 0.000 1.009 113 I CA -0.844 60.519 61.300 0.106 0.000 1.111 113 I CB 2.077 40.131 38.000 0.089 0.000 1.262 113 I HN 0.270 nan 8.210 nan 0.000 0.443 114 V N 5.013 124.967 119.914 0.065 0.000 2.509 114 V HA 0.612 4.692 4.120 -0.067 0.000 0.284 114 V C 0.197 176.340 176.094 0.082 0.000 1.047 114 V CA -0.067 62.257 62.300 0.040 0.000 0.952 114 V CB 1.440 33.223 31.823 -0.065 0.000 0.988 114 V HN 0.864 nan 8.190 nan 0.000 0.469 115 T N 1.942 116.576 114.554 0.134 0.000 2.665 115 T HA 0.841 5.151 4.350 -0.067 0.000 0.303 115 T C -0.235 174.634 174.700 0.282 0.000 1.334 115 T CA 0.377 62.622 62.100 0.242 0.000 1.011 115 T CB 1.747 70.751 68.868 0.226 0.000 1.573 115 T HN 1.256 nan 8.240 nan 0.000 0.492 116 G N 0.828 109.845 108.800 0.362 0.000 2.441 116 G HA2 0.531 4.451 3.960 -0.067 0.000 0.225 116 G HA3 0.531 4.451 3.960 -0.067 0.000 0.225 116 G C -1.240 173.868 174.900 0.346 0.000 1.200 116 G CA 0.330 45.640 45.100 0.350 0.000 0.947 116 G HN 1.678 nan 8.290 nan 0.000 0.484 117 S N -1.494 114.457 115.700 0.419 0.000 2.550 117 S HA 0.561 4.991 4.470 -0.067 0.000 0.270 117 S C 0.027 174.896 174.600 0.448 0.000 1.145 117 S CA -0.434 58.000 58.200 0.390 0.000 0.852 117 S CB 2.242 65.562 63.200 0.200 0.000 1.119 117 S HN 0.520 nan 8.310 nan 0.000 0.465 118 Q N 0.462 120.538 119.800 0.459 0.000 2.212 118 Q HA 0.305 4.605 4.340 -0.067 0.000 0.199 118 Q C 0.117 176.218 176.000 0.167 0.000 0.950 118 Q CA 0.958 56.922 55.803 0.269 0.000 0.863 118 Q CB 0.029 28.870 28.738 0.171 0.000 0.944 118 Q HN 0.724 nan 8.270 nan 0.000 0.465 119 I N 2.295 122.998 120.570 0.221 0.000 2.378 119 I HA 0.257 4.387 4.170 -0.067 0.000 0.291 119 I C -2.348 173.855 176.117 0.144 0.000 0.992 119 I CA -2.543 58.857 61.300 0.167 0.000 1.154 119 I CB 1.741 39.871 38.000 0.217 0.000 1.315 119 I HN -0.236 nan 8.210 nan 0.000 0.448 120 P HA -0.090 nan 4.420 nan 0.000 0.263 120 P C 1.170 178.510 177.300 0.068 0.000 1.175 120 P CA 0.249 63.401 63.100 0.085 0.000 0.761 120 P CB 0.522 32.264 31.700 0.070 0.000 0.794 121 L N 3.368 124.617 121.223 0.043 0.000 2.189 121 L HA -0.186 4.114 4.340 -0.067 0.000 0.214 121 L C 2.272 179.150 176.870 0.014 0.000 1.097 121 L CA 2.747 57.595 54.840 0.013 0.000 0.764 121 L CB -2.323 39.713 42.059 -0.039 0.000 0.900 121 L HN 0.564 nan 8.230 nan 0.000 0.436 122 A N -1.213 121.620 122.820 0.022 0.000 2.014 122 A HA 0.025 4.305 4.320 -0.067 0.000 0.218 122 A C 1.364 178.967 177.584 0.030 0.000 1.163 122 A CA 0.561 52.612 52.037 0.023 0.000 0.652 122 A CB -0.289 18.728 19.000 0.027 0.000 0.808 122 A HN 0.785 nan 8.150 nan 0.000 0.449 123 E N -0.858 119.367 120.200 0.042 0.000 2.318 123 E HA 0.411 4.721 4.350 -0.067 0.000 0.265 123 E C -0.725 175.905 176.600 0.051 0.000 1.069 123 E CA -0.855 55.573 56.400 0.047 0.000 0.893 123 E CB 0.976 30.710 29.700 0.056 0.000 1.076 123 E HN 0.296 nan 8.360 nan 0.000 0.414 124 L N 2.025 123.277 121.223 0.049 0.000 2.483 124 L HA 0.023 4.323 4.340 -0.067 0.000 0.275 124 L C 0.492 177.407 176.870 0.074 0.000 1.220 124 L CA 0.802 55.671 54.840 0.049 0.000 0.833 124 L CB 0.049 42.133 42.059 0.042 0.000 1.102 124 L HN 0.591 nan 8.230 nan 0.000 0.490 125 R N 0.894 121.431 120.500 0.062 0.000 3.953 125 R HA -0.179 4.121 4.340 -0.067 0.000 0.340 125 R C 0.345 176.706 176.300 0.101 0.000 1.195 125 R CA 0.752 56.897 56.100 0.076 0.000 0.929 125 R CB -2.293 28.093 30.300 0.142 0.000 1.402 125 R HN 0.672 nan 8.270 nan 0.000 0.540 126 S N 1.332 117.083 115.700 0.085 0.000 2.552 126 S HA -0.016 4.414 4.470 -0.067 0.000 0.289 126 S C 1.256 175.876 174.600 0.034 0.000 1.304 126 S CA 0.222 58.483 58.200 0.102 0.000 1.063 126 S CB 0.531 63.770 63.200 0.066 0.000 0.848 126 S HN 0.336 nan 8.310 nan 0.000 0.499 127 D N 3.482 123.934 120.400 0.086 0.000 2.339 127 D HA 0.105 4.705 4.640 -0.067 0.000 0.217 127 D C 1.612 177.895 176.300 -0.028 0.000 1.050 127 D CA 0.510 54.489 54.000 -0.034 0.000 0.856 127 D CB -0.703 40.101 40.800 0.008 0.000 0.922 127 D HN 0.606 nan 8.370 nan 0.000 0.518 128 G N 1.149 109.961 108.800 0.021 0.000 2.433 128 G HA2 -0.326 3.594 3.960 -0.067 0.000 0.216 128 G HA3 -0.326 3.594 3.960 -0.067 0.000 0.216 128 G C 1.598 176.503 174.900 0.009 0.000 1.186 128 G CA 0.630 45.737 45.100 0.012 0.000 0.779 128 G HN 0.172 nan 8.290 nan 0.000 0.543 129 Q N -0.166 119.656 119.800 0.037 0.000 2.077 129 Q HA -0.075 4.225 4.340 -0.067 0.000 0.206 129 Q C 2.395 178.463 176.000 0.113 0.000 0.989 129 Q CA 1.248 57.149 55.803 0.164 0.000 0.853 129 Q CB -0.437 28.406 28.738 0.174 0.000 0.907 129 Q HN 0.524 nan 8.270 nan 0.000 0.418 130 I N 0.244 120.802 120.570 -0.020 0.000 2.500 130 I HA -0.168 3.962 4.170 -0.067 0.000 0.252 130 I C 1.229 177.297 176.117 -0.081 0.000 1.142 130 I CA 1.012 62.256 61.300 -0.093 0.000 1.451 130 I CB -0.170 37.760 38.000 -0.116 0.000 1.093 130 I HN 0.136 nan 8.210 nan 0.000 0.430 131 N N 0.359 119.020 118.700 -0.065 0.000 2.142 131 N HA -0.169 4.531 4.740 -0.067 0.000 0.186 131 N C 1.830 177.309 175.510 -0.052 0.000 1.023 131 N CA 1.514 54.549 53.050 -0.025 0.000 0.852 131 N CB -0.586 37.806 38.487 -0.159 0.000 0.998 131 N HN 0.336 nan 8.380 nan 0.000 0.424 132 L N 1.221 122.422 121.223 -0.037 0.000 2.027 132 L HA -0.022 4.278 4.340 -0.067 0.000 0.206 132 L C 2.015 178.816 176.870 -0.115 0.000 1.074 132 L CA 1.293 56.105 54.840 -0.046 0.000 0.745 132 L CB -0.875 41.187 42.059 0.004 0.000 0.898 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 L N 0.173 121.307 121.223 -0.150 0.000 1.990 133 L HA -0.266 4.034 4.340 -0.067 0.000 0.213 133 L C 2.309 178.982 176.870 -0.329 0.000 1.072 133 L CA 2.026 56.613 54.840 -0.423 0.000 0.755 133 L CB -1.496 40.157 42.059 -0.676 0.000 0.889 133 L HN 0.460 nan 8.230 nan 0.000 0.432 134 N N 0.428 118.918 118.700 -0.351 0.000 2.069 134 N HA -0.141 4.559 4.740 -0.067 0.000 0.191 134 N C 1.851 176.964 175.510 -0.662 0.000 1.031 134 N CA 1.766 54.509 53.050 -0.513 0.000 0.852 134 N CB -0.283 37.809 38.487 -0.658 0.000 1.018 134 N HN 0.488 nan 8.380 nan 0.000 0.423 135 A N 1.313 123.760 122.820 -0.621 0.000 1.902 135 A HA -0.071 4.209 4.320 -0.067 0.000 0.217 135 A C 2.449 179.886 177.584 -0.245 0.000 1.181 135 A CA 0.957 52.730 52.037 -0.440 0.000 0.623 135 A CB -0.776 18.102 19.000 -0.203 0.000 0.818 135 A HN 0.214 nan 8.150 nan 0.000 0.443 136 L N -2.342 118.755 121.223 -0.210 0.000 1.989 136 L HA -0.222 4.078 4.340 -0.067 0.000 0.211 136 L C 2.609 179.420 176.870 -0.098 0.000 1.071 136 L CA 2.069 56.815 54.840 -0.157 0.000 0.749 136 L CB -0.741 41.185 42.059 -0.221 0.000 0.890 136 L HN 0.580 nan 8.230 nan 0.000 0.431 137 Y N -0.044 120.129 120.300 -0.212 0.000 2.165 137 Y HA -0.252 4.258 4.550 -0.067 0.000 0.286 137 Y C 2.409 178.263 175.900 -0.075 0.000 1.155 137 Y CA 1.647 59.661 58.100 -0.142 0.000 1.164 137 Y CB -0.073 38.285 38.460 -0.170 0.000 0.978 137 Y HN -0.153 nan 8.280 nan 0.000 0.513 138 V N -0.010 119.876 119.914 -0.046 0.000 2.358 138 V HA -0.289 3.791 4.120 -0.067 0.000 0.246 138 V C 2.606 178.677 176.094 -0.039 0.000 1.047 138 V CA 1.605 63.892 62.300 -0.021 0.000 1.035 138 V CB -1.330 30.419 31.823 -0.123 0.000 0.658 138 V HN 0.562 nan 8.190 nan 0.000 0.452 139 A N -0.010 122.763 122.820 -0.078 0.000 1.908 139 A HA -0.177 4.103 4.320 -0.067 0.000 0.218 139 A C 2.377 179.907 177.584 -0.089 0.000 1.181 139 A CA 2.321 54.324 52.037 -0.056 0.000 0.627 139 A CB -0.700 18.265 19.000 -0.059 0.000 0.818 139 A HN 0.578 nan 8.150 nan 0.000 0.445 140 A N -0.659 122.075 122.820 -0.144 0.000 1.898 140 A HA -0.077 4.203 4.320 -0.067 0.000 0.214 140 A C 1.915 179.355 177.584 -0.240 0.000 1.183 140 A CA 1.501 53.431 52.037 -0.178 0.000 0.622 140 A CB -0.287 18.598 19.000 -0.190 0.000 0.824 140 A HN 0.566 nan 8.150 nan 0.000 0.444 141 N N -2.357 116.143 118.700 -0.333 0.000 2.348 141 N HA 0.102 4.802 4.740 -0.067 0.000 0.183 141 N C -0.760 174.387 175.510 -0.605 0.000 1.094 141 N CA 0.494 53.251 53.050 -0.488 0.000 0.885 141 N CB 0.480 38.535 38.487 -0.721 0.000 1.065 141 N HN 0.489 nan 8.380 nan 0.000 0.472 142 Y N 1.542 121.747 120.300 -0.158 0.000 2.470 142 Y HA 0.349 4.858 4.550 -0.067 0.000 0.352 142 Y C -2.334 173.530 175.900 -0.060 0.000 0.967 142 Y CA -2.030 56.022 58.100 -0.080 0.000 1.121 142 Y CB 0.873 39.307 38.460 -0.043 0.000 1.149 142 Y HN -0.074 nan 8.280 nan 0.000 0.641 143 P HA 0.196 nan 4.420 nan 0.000 0.271 143 P C -0.243 177.073 177.300 0.027 0.000 1.220 143 P CA 0.444 63.552 63.100 0.014 0.000 0.768 143 P CB 1.573 33.264 31.700 -0.016 0.000 0.848 144 I N 3.288 123.880 120.570 0.036 0.000 2.447 144 I HA 0.219 4.349 4.170 -0.067 0.000 0.287 144 I C 0.304 176.429 176.117 0.012 0.000 1.023 144 I CA -0.761 60.546 61.300 0.011 0.000 1.083 144 I CB 1.595 39.605 38.000 0.018 0.000 1.245 144 I HN 0.096 nan 8.210 nan 0.000 0.434 145 N N 6.856 125.535 118.700 -0.035 0.000 3.178 145 N HA 0.229 4.929 4.740 -0.067 0.000 0.300 145 N C -0.579 174.940 175.510 0.015 0.000 1.242 145 N CA 0.189 53.248 53.050 0.015 0.000 1.192 145 N CB 0.171 38.663 38.487 0.008 0.000 1.463 145 N HN 0.631 nan 8.380 nan 0.000 0.539 146 E N -0.711 119.515 120.200 0.043 0.000 2.412 146 E HA 0.282 4.591 4.350 -0.067 0.000 0.279 146 E C -0.859 175.761 176.600 0.032 0.000 0.984 146 E CA -0.822 55.594 56.400 0.027 0.000 0.788 146 E CB 2.418 32.114 29.700 -0.008 0.000 1.277 146 E HN -0.101 nan 8.360 nan 0.000 0.455 147 V N 2.346 122.254 119.914 -0.010 0.000 2.439 147 V HA 0.163 4.243 4.120 -0.067 0.000 0.271 147 V C 0.375 176.452 176.094 -0.027 0.000 1.040 147 V CA 0.266 62.554 62.300 -0.021 0.000 1.002 147 V CB 0.114 31.889 31.823 -0.080 0.000 1.000 147 V HN 0.744 nan 8.190 nan 0.000 0.477 148 T N 3.250 117.813 114.554 0.014 0.000 2.930 148 T HA 0.782 5.091 4.350 -0.067 0.000 0.290 148 T C -0.761 173.959 174.700 0.035 0.000 1.052 148 T CA -0.842 61.278 62.100 0.032 0.000 1.017 148 T CB 2.113 71.022 68.868 0.069 0.000 1.137 148 T HN 0.415 nan 8.240 nan 0.000 0.511 149 L N 1.670 122.927 121.223 0.058 0.000 2.343 149 L HA 0.688 4.988 4.340 -0.067 0.000 0.278 149 L C -1.566 175.408 176.870 0.173 0.000 0.996 149 L CA -1.089 53.775 54.840 0.040 0.000 0.831 149 L CB 1.104 43.091 42.059 -0.120 0.000 1.232 149 L HN 0.784 nan 8.230 nan 0.000 0.413 150 F N 5.568 125.567 119.950 0.081 0.000 2.410 150 F HA 0.612 5.099 4.527 -0.067 0.000 0.349 150 F C -1.236 174.709 175.800 0.241 0.000 1.117 150 F CA -0.211 57.845 58.000 0.094 0.000 1.104 150 F CB 0.985 39.993 39.000 0.013 0.000 1.122 150 F HN 0.371 nan 8.300 nan 0.000 0.483 151 F N 4.871 124.523 119.950 -0.496 0.000 2.622 151 F HA 0.186 4.674 4.527 -0.066 0.000 0.318 151 F C -0.109 175.550 175.800 -0.235 0.000 1.135 151 F CA -1.119 56.804 58.000 -0.130 0.000 1.015 151 F CB 1.203 40.328 39.000 0.208 0.000 1.275 151 F HN 0.559 nan 8.300 nan 0.000 0.457 152 N N 3.864 122.447 118.700 -0.195 0.000 2.688 152 N HA -0.309 4.390 4.740 -0.067 0.000 0.258 152 N C -0.129 175.281 175.510 -0.167 0.000 1.016 152 N CA 1.615 54.629 53.050 -0.061 0.000 0.747 152 N CB -1.090 37.507 38.487 0.184 0.000 0.895 152 N HN 0.845 nan 8.380 nan 0.000 0.543 153 N N -2.217 116.316 118.700 -0.278 0.000 2.828 153 N HA -0.267 4.433 4.740 -0.067 0.000 0.248 153 N C -0.767 174.519 175.510 -0.374 0.000 1.044 153 N CA 1.291 54.234 53.050 -0.178 0.000 0.851 153 N CB -0.459 37.993 38.487 -0.059 0.000 1.136 153 N HN 0.605 nan 8.380 nan 0.000 0.572 154 R N 0.113 120.144 120.500 -0.782 0.000 2.744 154 R HA 0.617 4.917 4.340 -0.067 0.000 0.279 154 R C -1.360 174.329 176.300 -1.019 0.000 0.977 154 R CA -0.893 54.747 56.100 -0.766 0.000 0.906 154 R CB 1.929 31.760 30.300 -0.782 0.000 1.197 154 R HN 0.001 nan 8.270 nan 0.000 0.463 155 L N 2.912 123.772 121.223 -0.605 0.000 2.305 155 L HA 0.468 4.768 4.340 -0.067 0.000 0.284 155 L C -1.614 175.037 176.870 -0.365 0.000 1.013 155 L CA -0.338 54.333 54.840 -0.281 0.000 0.819 155 L CB 0.870 42.978 42.059 0.082 0.000 1.227 155 L HN 0.462 nan 8.230 nan 0.000 0.417 156 Y N 3.048 123.332 120.300 -0.027 0.000 2.487 156 Y HA 0.535 5.045 4.550 -0.066 0.000 0.337 156 Y C 0.184 176.059 175.900 -0.041 0.000 1.076 156 Y CA -0.790 57.288 58.100 -0.036 0.000 1.115 156 Y CB 1.153 39.581 38.460 -0.053 0.000 1.235 156 Y HN 0.500 nan 8.280 nan 0.000 0.468 157 R N 0.767 121.344 120.500 0.128 0.000 2.449 157 R HA 0.150 4.450 4.340 -0.067 0.000 0.296 157 R C 1.210 177.502 176.300 -0.013 0.000 1.047 157 R CA 0.627 56.745 56.100 0.030 0.000 1.018 157 R CB 0.323 30.625 30.300 0.004 0.000 0.962 157 R HN 1.051 nan 8.270 nan 0.000 0.428 158 G N 3.703 112.466 108.800 -0.061 0.000 2.476 158 G HA2 -0.383 3.537 3.960 -0.067 0.000 0.218 158 G HA3 -0.383 3.537 3.960 -0.067 0.000 0.218 158 G C 0.891 175.689 174.900 -0.169 0.000 1.164 158 G CA 1.065 46.091 45.100 -0.123 0.000 0.768 158 G HN 0.849 nan 8.290 nan 0.000 0.560 159 N N -0.424 118.160 118.700 -0.193 0.000 2.434 159 N HA 0.072 4.772 4.740 -0.067 0.000 0.196 159 N C 1.468 176.906 175.510 -0.119 0.000 1.183 159 N CA 0.086 53.015 53.050 -0.202 0.000 0.849 159 N CB 0.171 38.458 38.487 -0.333 0.000 0.992 159 N HN 0.166 nan 8.380 nan 0.000 0.460 160 R N -0.372 120.068 120.500 -0.101 0.000 2.476 160 R HA 0.147 4.447 4.340 -0.067 0.000 0.276 160 R C 0.088 176.321 176.300 -0.111 0.000 0.941 160 R CA 0.260 56.314 56.100 -0.076 0.000 1.088 160 R CB 0.054 30.333 30.300 -0.035 0.000 1.216 160 R HN 0.448 nan 8.270 nan 0.000 0.533 161 T N -1.452 113.015 114.554 -0.146 0.000 2.922 161 T HA 0.469 4.779 4.350 -0.067 0.000 0.285 161 T C 0.163 174.771 174.700 -0.152 0.000 1.005 161 T CA -0.371 61.619 62.100 -0.182 0.000 1.061 161 T CB 2.509 71.250 68.868 -0.212 0.000 1.007 161 T HN -0.091 nan 8.240 nan 0.000 0.502 162 T N 0.260 114.744 114.554 -0.117 0.000 2.923 162 T HA 0.386 4.696 4.350 -0.067 0.000 0.311 162 T C -1.120 173.519 174.700 -0.102 0.000 1.183 162 T CA -0.885 61.149 62.100 -0.110 0.000 1.020 162 T CB 1.528 70.295 68.868 -0.168 0.000 1.165 162 T HN 0.822 nan 8.240 nan 0.000 0.482 163 K N 3.077 123.361 120.400 -0.193 0.000 2.294 163 K HA 0.515 4.795 4.320 -0.067 0.000 0.288 163 K C 0.843 177.176 176.600 -0.444 0.000 1.072 163 K CA 0.021 55.942 56.287 -0.611 0.000 0.960 163 K CB 0.011 32.147 32.500 -0.606 0.000 1.043 163 K HN 0.615 nan 8.250 nan 0.000 0.455 164 A N 4.604 127.107 122.820 -0.529 0.000 2.115 164 A HA 0.058 4.338 4.320 -0.067 0.000 0.211 164 A C -0.039 177.115 177.584 -0.716 0.000 1.169 164 A CA 0.363 52.034 52.037 -0.610 0.000 0.787 164 A CB 0.211 18.754 19.000 -0.761 0.000 0.858 164 A HN 0.713 nan 8.150 nan 0.000 0.474 165 H N -0.975 117.951 119.070 -0.240 0.000 2.953 165 H HA 0.483 4.999 4.556 -0.066 0.000 0.290 165 H C 0.952 176.156 175.328 -0.208 0.000 1.113 165 H CA -0.026 55.916 56.048 -0.176 0.000 1.454 165 H CB 1.034 30.720 29.762 -0.127 0.000 1.525 165 H HN 0.252 nan 8.280 nan 0.000 0.505 166 A N 1.902 124.668 122.820 -0.090 0.000 1.978 166 A HA -0.151 4.129 4.320 -0.067 0.000 0.220 166 A C 1.491 179.016 177.584 -0.098 0.000 1.170 166 A CA 1.584 53.554 52.037 -0.112 0.000 0.636 166 A CB 0.096 19.047 19.000 -0.082 0.000 0.810 166 A HN 0.545 nan 8.150 nan 0.000 0.448 167 D N -1.234 119.118 120.400 -0.081 0.000 2.407 167 D HA 0.156 4.756 4.640 -0.067 0.000 0.208 167 D C 0.886 177.078 176.300 -0.179 0.000 1.083 167 D CA 0.566 54.497 54.000 -0.115 0.000 0.844 167 D CB 0.380 41.127 40.800 -0.089 0.000 0.967 167 D HN 0.381 nan 8.370 nan 0.000 0.506 168 G N -0.258 108.466 108.800 -0.127 0.000 2.412 168 G HA2 0.287 4.207 3.960 -0.067 0.000 0.318 168 G HA3 0.287 4.207 3.960 -0.067 0.000 0.318 168 G C 0.228 175.073 174.900 -0.091 0.000 1.146 168 G CA -0.502 44.519 45.100 -0.131 0.000 0.882 168 G HN -0.132 nan 8.290 nan 0.000 0.501 169 F N 0.100 120.111 119.950 0.103 0.000 2.293 169 F HA 0.000 4.487 4.527 -0.066 0.000 0.300 169 F C 1.961 177.935 175.800 0.290 0.000 1.086 169 F CA 0.936 59.049 58.000 0.188 0.000 1.375 169 F CB 0.125 39.190 39.000 0.109 0.000 1.045 169 F HN 0.418 nan 8.300 nan 0.000 0.516 170 D N 0.150 120.758 120.400 0.346 0.000 2.934 170 D HA 0.165 4.765 4.640 -0.067 0.000 0.237 170 D C 1.426 177.883 176.300 0.262 0.000 1.158 170 D CA 0.369 54.558 54.000 0.316 0.000 0.971 170 D CB -0.157 40.751 40.800 0.179 0.000 1.123 170 D HN 0.197 nan 8.370 nan 0.000 0.467 171 A N 0.361 123.293 122.820 0.187 0.000 1.933 171 A HA -0.031 4.249 4.320 -0.067 0.000 0.218 171 A C 0.543 177.798 177.584 -0.548 0.000 1.175 171 A CA 0.550 52.433 52.037 -0.256 0.000 0.628 171 A CB -0.403 18.239 19.000 -0.595 0.000 0.814 171 A HN 0.345 nan 8.150 nan 0.000 0.444 172 F N -1.198 118.631 119.950 -0.201 0.000 2.422 172 F HA 0.644 5.131 4.527 -0.067 0.000 0.333 172 F C 0.481 176.054 175.800 -0.378 0.000 1.095 172 F CA -0.272 57.528 58.000 -0.334 0.000 1.038 172 F CB 1.631 40.375 39.000 -0.426 0.000 1.156 172 F HN 0.170 nan 8.300 nan 0.000 0.483 173 A N 1.132 123.776 122.820 -0.293 0.000 2.386 173 A HA 0.701 4.981 4.320 -0.067 0.000 0.308 173 A C -0.724 176.594 177.584 -0.442 0.000 1.128 173 A CA -0.661 51.174 52.037 -0.338 0.000 0.789 173 A CB 1.587 20.474 19.000 -0.187 0.000 1.325 173 A HN 0.599 nan 8.150 nan 0.000 0.437 174 S N 1.440 116.945 115.700 -0.326 0.000 2.130 174 S HA 0.464 4.894 4.470 -0.067 0.000 0.165 174 S C -1.859 172.711 174.600 -0.050 0.000 1.677 174 S CA -1.292 56.807 58.200 -0.167 0.000 1.227 174 S CB 0.515 63.707 63.200 -0.013 0.000 1.115 174 S HN 0.442 nan 8.310 nan 0.000 0.452 175 P HA -0.035 nan 4.420 nan 0.000 0.217 175 P C 0.542 177.837 177.300 -0.009 0.000 1.150 175 P CA 1.150 64.231 63.100 -0.033 0.000 0.832 175 P CB 0.065 31.735 31.700 -0.050 0.000 0.787 176 N N -0.890 117.804 118.700 -0.010 0.000 2.230 176 N HA 0.157 4.857 4.740 -0.067 0.000 0.202 176 N C 0.091 175.609 175.510 0.013 0.000 1.119 176 N CA 0.044 53.095 53.050 0.002 0.000 0.851 176 N CB 0.723 39.209 38.487 -0.002 0.000 0.990 176 N HN 0.176 nan 8.380 nan 0.000 0.497 177 L N 0.746 121.983 121.223 0.024 0.000 2.493 177 L HA 0.480 4.780 4.340 -0.067 0.000 0.265 177 L C -2.687 174.223 176.870 0.067 0.000 0.954 177 L CA -1.582 53.281 54.840 0.038 0.000 0.844 177 L CB 2.473 44.552 42.059 0.034 0.000 1.302 177 L HN -0.214 nan 8.230 nan 0.000 0.405 178 P HA 0.248 nan 4.420 nan 0.000 0.271 178 P C -2.614 174.735 177.300 0.081 0.000 1.233 178 P CA -0.825 62.315 63.100 0.067 0.000 0.789 178 P CB -0.300 31.421 31.700 0.035 0.000 0.951 179 P HA 0.079 nan 4.420 nan 0.000 0.270 179 P C 0.620 177.893 177.300 -0.045 0.000 1.223 179 P CA 0.211 63.284 63.100 -0.045 0.000 0.785 179 P CB 0.345 31.897 31.700 -0.245 0.000 0.923 180 L N -0.020 121.167 121.223 -0.059 0.000 2.307 180 L HA 0.230 4.530 4.340 -0.067 0.000 0.211 180 L C 1.109 177.954 176.870 -0.042 0.000 1.099 180 L CA 0.720 55.542 54.840 -0.030 0.000 0.816 180 L CB -0.174 41.880 42.059 -0.009 0.000 0.952 180 L HN 0.290 nan 8.230 nan 0.000 0.455 181 L N 0.250 121.424 121.223 -0.083 0.000 2.556 181 L HA 0.373 4.673 4.340 -0.067 0.000 0.257 181 L C -1.684 175.116 176.870 -0.116 0.000 0.955 181 L CA -0.509 54.285 54.840 -0.077 0.000 0.850 181 L CB 2.458 44.494 42.059 -0.038 0.000 1.398 181 L HN 0.078 nan 8.230 nan 0.000 0.412 182 E N 3.660 123.800 120.200 -0.099 0.000 2.272 182 E HA 0.766 5.075 4.350 -0.067 0.000 0.269 182 E C -1.585 174.975 176.600 -0.067 0.000 0.877 182 E CA -1.053 55.289 56.400 -0.097 0.000 0.755 182 E CB 2.332 31.979 29.700 -0.089 0.000 1.192 182 E HN 0.681 nan 8.360 nan 0.000 0.422 183 A N 2.472 125.273 122.820 -0.032 0.000 2.288 183 A HA 0.783 5.063 4.320 -0.067 0.000 0.320 183 A C -0.017 177.544 177.584 -0.039 0.000 1.217 183 A CA 0.126 52.148 52.037 -0.024 0.000 0.840 183 A CB 1.341 20.372 19.000 0.051 0.000 1.179 183 A HN 0.800 nan 8.150 nan 0.000 0.504 184 G N 0.353 109.121 108.800 -0.053 0.000 3.259 184 G HA2 0.444 4.364 3.960 -0.067 0.000 0.178 184 G HA3 0.444 4.364 3.960 -0.067 0.000 0.178 184 G C 0.824 175.656 174.900 -0.114 0.000 1.129 184 G CA -0.273 44.789 45.100 -0.063 0.000 0.816 184 G HN 0.500 nan 8.290 nan 0.000 0.634 185 I N 0.822 121.302 120.570 -0.150 0.000 2.194 185 I HA -0.098 4.032 4.170 -0.067 0.000 0.246 185 I C 0.790 176.623 176.117 -0.473 0.000 1.093 185 I CA 1.102 62.217 61.300 -0.309 0.000 1.355 185 I CB -0.308 37.484 38.000 -0.347 0.000 1.046 185 I HN 0.216 nan 8.210 nan 0.000 0.413 186 H N 0.045 119.092 119.070 -0.039 0.000 2.595 186 H HA 0.513 5.029 4.556 -0.067 0.000 0.346 186 H C -0.403 174.877 175.328 -0.079 0.000 1.181 186 H CA -0.824 55.206 56.048 -0.030 0.000 1.242 186 H CB 2.037 31.797 29.762 -0.003 0.000 1.652 186 H HN -0.047 nan 8.280 nan 0.000 0.548 187 I N 2.377 122.943 120.570 -0.006 0.000 2.336 187 I HA 0.245 4.375 4.170 -0.067 0.000 0.292 187 I C 0.247 176.198 176.117 -0.278 0.000 0.991 187 I CA -0.457 60.686 61.300 -0.261 0.000 1.227 187 I CB 0.872 38.506 38.000 -0.610 0.000 1.366 187 I HN 0.426 nan 8.210 nan 0.000 0.466 188 R N 5.532 125.922 120.500 -0.182 0.000 2.621 188 R HA 0.649 4.949 4.340 -0.067 0.000 0.292 188 R C -1.002 175.244 176.300 -0.089 0.000 0.969 188 R CA -0.975 55.065 56.100 -0.100 0.000 0.887 188 R CB 1.450 31.731 30.300 -0.031 0.000 1.180 188 R HN 0.470 nan 8.270 nan 0.000 0.450 189 R N 2.550 123.036 120.500 -0.023 0.000 2.491 189 R HA 0.247 4.547 4.340 -0.067 0.000 0.283 189 R C -0.169 176.129 176.300 -0.003 0.000 1.072 189 R CA -0.192 55.910 56.100 0.004 0.000 1.048 189 R CB 0.577 30.911 30.300 0.057 0.000 0.983 189 R HN 0.452 nan 8.270 nan 0.000 0.450 190 L N 1.526 122.742 121.223 -0.011 0.000 2.387 190 L HA 0.239 4.539 4.340 -0.067 0.000 0.266 190 L C 1.001 177.871 176.870 -0.000 0.000 1.059 190 L CA -0.700 54.135 54.840 -0.009 0.000 0.801 190 L CB 0.735 42.783 42.059 -0.017 0.000 1.223 190 L HN 0.551 nan 8.230 nan 0.000 0.456 191 N N 0.309 119.011 118.700 0.002 0.000 2.509 191 N HA 0.003 4.703 4.740 -0.067 0.000 0.239 191 N C -0.519 174.995 175.510 0.006 0.000 1.215 191 N CA -0.068 52.984 53.050 0.005 0.000 0.882 191 N CB -0.267 38.223 38.487 0.005 0.000 1.189 191 N HN 0.496 nan 8.380 nan 0.000 0.490 192 T N 2.848 117.405 114.554 0.005 0.000 2.853 192 T HA 0.126 4.436 4.350 -0.067 0.000 0.298 192 T C -2.308 172.396 174.700 0.008 0.000 0.978 192 T CA -0.804 61.301 62.100 0.008 0.000 1.152 192 T CB 0.748 69.621 68.868 0.008 0.000 0.914 192 T HN 0.267 nan 8.240 nan 0.000 0.539 193 P HA 0.143 nan 4.420 nan 0.000 0.263 193 P C -2.300 175.005 177.300 0.009 0.000 1.195 193 P CA -1.191 61.915 63.100 0.011 0.000 0.762 193 P CB -0.409 31.299 31.700 0.013 0.000 0.799 194 P HA 0.036 nan 4.420 nan 0.000 0.267 194 P C -0.085 177.223 177.300 0.014 0.000 1.201 194 P CA 0.030 63.130 63.100 0.001 0.000 0.775 194 P CB 0.477 32.175 31.700 -0.002 0.000 0.854 195 A N 4.022 126.850 122.820 0.014 0.000 2.332 195 A HA 0.471 4.751 4.320 -0.067 0.000 0.258 195 A C -1.921 175.703 177.584 0.067 0.000 1.087 195 A CA -1.302 50.752 52.037 0.030 0.000 0.802 195 A CB -1.169 17.840 19.000 0.016 0.000 1.042 195 A HN 0.467 nan 8.150 nan 0.000 0.489 196 P HA 0.056 nan 4.420 nan 0.000 0.264 196 P C -0.868 176.511 177.300 0.132 0.000 1.193 196 P CA 0.709 63.860 63.100 0.084 0.000 0.763 196 P CB 0.229 31.966 31.700 0.062 0.000 0.810 197 H N 1.848 120.930 119.070 0.019 0.000 3.013 197 H HA 0.352 4.867 4.556 -0.067 0.000 0.326 197 H C -0.260 175.085 175.328 0.028 0.000 0.973 197 H CA -0.560 55.501 56.048 0.021 0.000 1.369 197 H CB 1.299 31.073 29.762 0.021 0.000 1.598 197 H HN 0.536 nan 8.280 nan 0.000 0.518 198 G N 3.634 112.202 108.800 -0.387 0.000 2.432 198 G HA2 0.188 4.108 3.960 -0.067 0.000 0.257 198 G HA3 0.188 4.108 3.960 -0.067 0.000 0.257 198 G C -0.380 174.275 174.900 -0.408 0.000 1.238 198 G CA -0.421 44.507 45.100 -0.287 0.000 0.838 198 G HN 0.674 nan 8.290 nan 0.000 0.547 199 E N 0.168 120.266 120.200 -0.170 0.000 2.202 199 E HA 0.638 4.948 4.350 -0.067 0.000 0.272 199 E C 0.494 177.068 176.600 -0.043 0.000 0.951 199 E CA 0.139 56.489 56.400 -0.083 0.000 0.813 199 E CB 1.898 31.597 29.700 -0.002 0.000 1.151 199 E HN 0.919 nan 8.360 nan 0.000 0.398 200 G N 1.816 110.609 108.800 -0.013 0.000 2.293 200 G HA2 -0.138 3.782 3.960 -0.067 0.000 0.282 200 G HA3 -0.138 3.782 3.960 -0.067 0.000 0.282 200 G C -1.137 173.767 174.900 0.007 0.000 1.299 200 G CA -0.973 44.127 45.100 -0.001 0.000 1.018 200 G HN 0.552 nan 8.290 nan 0.000 0.478 201 E N -0.451 119.749 120.200 0.000 0.000 2.384 201 E HA 0.399 4.709 4.350 -0.067 0.000 0.266 201 E C 0.576 177.142 176.600 -0.057 0.000 1.012 201 E CA -0.610 55.787 56.400 -0.006 0.000 0.901 201 E CB 0.758 30.451 29.700 -0.011 0.000 0.967 201 E HN 0.790 nan 8.360 nan 0.000 0.435 202 L N 5.668 126.826 121.223 -0.109 0.000 2.540 202 L HA 0.137 4.437 4.340 -0.067 0.000 0.276 202 L C -0.894 175.848 176.870 -0.213 0.000 1.212 202 L CA 0.930 55.623 54.840 -0.244 0.000 0.893 202 L CB 0.199 41.892 42.059 -0.611 0.000 1.138 202 L HN 0.483 nan 8.230 nan 0.000 0.491 203 I N 5.831 126.281 120.570 -0.199 0.000 2.378 203 I HA 0.339 4.468 4.170 -0.067 0.000 0.291 203 I C -0.786 175.147 176.117 -0.308 0.000 0.992 203 I CA -0.823 60.327 61.300 -0.251 0.000 1.154 203 I CB 1.715 39.566 38.000 -0.249 0.000 1.315 203 I HN 0.245 nan 8.210 nan 0.000 0.448 204 V N 5.592 125.328 119.914 -0.298 0.000 2.334 204 V HA 0.267 4.347 4.120 -0.067 0.000 0.281 204 V C -0.539 175.454 176.094 -0.168 0.000 1.016 204 V CA -0.683 61.504 62.300 -0.189 0.000 0.832 204 V CB 0.859 32.614 31.823 -0.113 0.000 0.999 204 V HN 0.600 nan 8.190 nan 0.000 0.439 205 H N 6.229 125.355 119.070 0.093 0.000 2.652 205 H HA 0.376 4.892 4.556 -0.067 0.000 0.298 205 H C -2.207 173.221 175.328 0.168 0.000 1.076 205 H CA -1.494 54.654 56.048 0.168 0.000 1.360 205 H CB 1.115 31.085 29.762 0.346 0.000 1.421 205 H HN 0.480 nan 8.280 nan 0.000 0.464 206 P HA 0.114 nan 4.420 nan 0.000 0.274 206 P C -0.224 177.202 177.300 0.210 0.000 1.246 206 P CA -0.293 62.917 63.100 0.183 0.000 0.795 206 P CB 1.419 33.192 31.700 0.122 0.000 1.006 207 I N -2.404 118.278 120.570 0.188 0.000 3.002 207 I HA 0.795 4.925 4.170 -0.067 0.000 0.310 207 I C -0.589 175.604 176.117 0.127 0.000 1.087 207 I CA -0.930 60.484 61.300 0.190 0.000 1.017 207 I CB 2.490 40.657 38.000 0.279 0.000 1.226 207 I HN 0.352 nan 8.210 nan 0.000 0.443 208 T N -0.001 114.624 114.554 0.119 0.000 2.903 208 T HA 0.614 4.924 4.350 -0.067 0.000 0.299 208 T C -2.972 171.784 174.700 0.093 0.000 1.093 208 T CA -1.968 60.179 62.100 0.077 0.000 1.002 208 T CB 1.478 70.377 68.868 0.052 0.000 1.127 208 T HN 0.475 nan 8.240 nan 0.000 0.488 209 P HA 0.190 nan 4.420 nan 0.000 0.263 209 P C -0.835 176.498 177.300 0.055 0.000 1.175 209 P CA 0.089 63.232 63.100 0.071 0.000 0.761 209 P CB 0.234 31.951 31.700 0.027 0.000 0.794 210 Q N 3.152 122.984 119.800 0.054 0.000 2.271 210 Q HA 0.346 4.646 4.340 -0.067 0.000 0.268 210 Q C -2.590 173.371 176.000 -0.065 0.000 1.021 210 Q CA -1.870 53.881 55.803 -0.087 0.000 0.802 210 Q CB 2.089 30.634 28.738 -0.320 0.000 1.282 210 Q HN 0.330 nan 8.270 nan 0.000 0.431 211 P HA 0.450 nan 4.420 nan 0.000 0.287 211 P C -0.592 176.697 177.300 -0.020 0.000 1.307 211 P CA -0.146 62.957 63.100 0.006 0.000 0.777 211 P CB 0.728 32.442 31.700 0.024 0.000 0.883 212 I N 2.155 122.727 120.570 0.002 0.000 2.582 212 I HA 0.503 4.633 4.170 -0.067 0.000 0.292 212 I C 0.624 176.731 176.117 -0.018 0.000 1.066 212 I CA -0.780 60.500 61.300 -0.033 0.000 1.053 212 I CB 2.636 40.611 38.000 -0.042 0.000 1.241 212 I HN 0.315 nan 8.210 nan 0.000 0.421 213 G N 4.334 113.030 108.800 -0.173 0.000 2.410 213 G HA2 0.657 4.577 3.960 -0.067 0.000 0.330 213 G HA3 0.657 4.577 3.960 -0.067 0.000 0.330 213 G C -1.080 173.611 174.900 -0.349 0.000 1.142 213 G CA -0.432 44.428 45.100 -0.401 0.000 0.902 213 G HN 0.330 nan 8.290 nan 0.000 0.491 214 V N 1.518 121.293 119.914 -0.231 0.000 2.409 214 V HA 0.335 4.415 4.120 -0.067 0.000 0.290 214 V C -0.324 175.742 176.094 -0.047 0.000 1.017 214 V CA -0.669 61.572 62.300 -0.099 0.000 0.841 214 V CB 1.380 33.221 31.823 0.029 0.000 1.003 214 V HN 0.527 nan 8.190 nan 0.000 0.426 215 V N 3.725 123.597 119.914 -0.070 0.000 2.398 215 V HA 0.440 4.520 4.120 -0.067 0.000 0.286 215 V C 0.467 176.613 176.094 0.088 0.000 1.026 215 V CA -0.207 62.130 62.300 0.061 0.000 0.868 215 V CB 2.002 33.856 31.823 0.051 0.000 0.982 215 V HN 0.881 nan 8.190 nan 0.000 0.443 216 T N 6.331 120.981 114.554 0.160 0.000 2.767 216 T HA 0.488 4.798 4.350 -0.067 0.000 0.288 216 T C -0.023 174.801 174.700 0.206 0.000 0.963 216 T CA -0.268 61.925 62.100 0.155 0.000 1.019 216 T CB 0.620 69.582 68.868 0.156 0.000 0.923 216 T HN 0.279 nan 8.240 nan 0.000 0.468 217 I N 5.250 125.818 120.570 -0.003 0.000 2.395 217 I HA 0.356 4.486 4.170 -0.067 0.000 0.289 217 I C -0.222 175.836 176.117 -0.098 0.000 1.023 217 I CA -0.523 60.632 61.300 -0.243 0.000 1.350 217 I CB -0.012 37.641 38.000 -0.579 0.000 1.409 217 I HN 0.727 nan 8.210 nan 0.000 0.507 218 Y N 4.732 124.986 120.300 -0.077 0.000 2.624 218 Y HA 0.637 5.143 4.550 -0.075 0.000 0.334 218 Y C -3.100 172.878 175.900 0.130 0.000 1.155 218 Y CA -3.095 55.087 58.100 0.137 0.000 1.046 218 Y CB 0.391 38.900 38.460 0.082 0.000 1.316 218 Y HN 0.301 nan 8.280 nan 0.000 0.457 219 P HA 0.289 nan 4.420 nan 0.000 0.267 219 P C 0.655 177.984 177.300 0.048 0.000 1.205 219 P CA 1.946 65.103 63.100 0.095 0.000 0.765 219 P CB 0.756 32.513 31.700 0.096 0.000 0.828 220 G N 2.955 111.710 108.800 -0.075 0.000 2.141 220 G HA2 -0.255 3.665 3.960 -0.067 0.000 0.242 220 G HA3 -0.255 3.665 3.960 -0.067 0.000 0.242 220 G C 0.194 174.992 174.900 -0.171 0.000 0.982 220 G CA -0.403 44.662 45.100 -0.059 0.000 0.662 220 G HN 0.605 nan 8.290 nan 0.000 0.527 221 I N 2.235 122.502 120.570 -0.504 0.000 2.648 221 I HA 0.448 4.578 4.170 -0.067 0.000 0.284 221 I C 0.987 176.957 176.117 -0.245 0.000 1.153 221 I CA 0.396 61.350 61.300 -0.578 0.000 1.426 221 I CB 0.815 38.249 38.000 -0.942 0.000 1.381 221 I HN 0.425 nan 8.210 nan 0.000 0.571 222 S N 5.609 121.278 115.700 -0.052 0.000 2.593 222 S HA 0.547 4.977 4.470 -0.067 0.000 0.297 222 S C 0.823 175.548 174.600 0.209 0.000 1.112 222 S CA -0.259 57.975 58.200 0.057 0.000 1.043 222 S CB 1.824 65.057 63.200 0.056 0.000 1.054 222 S HN 0.799 nan 8.310 nan 0.000 0.516 223 A N 1.210 124.170 122.820 0.234 0.000 2.076 223 A HA -0.103 4.177 4.320 -0.067 0.000 0.220 223 A C 1.540 179.189 177.584 0.109 0.000 1.160 223 A CA 1.795 53.962 52.037 0.217 0.000 0.653 223 A CB -1.048 18.032 19.000 0.134 0.000 0.801 223 A HN 0.871 nan 8.150 nan 0.000 0.455 224 D N -0.124 120.330 120.400 0.090 0.000 2.149 224 D HA -0.116 4.484 4.640 -0.067 0.000 0.198 224 D C 2.002 178.332 176.300 0.051 0.000 0.990 224 D CA 1.366 55.397 54.000 0.051 0.000 0.839 224 D CB -0.482 40.340 40.800 0.037 0.000 0.948 224 D HN 0.279 nan 8.370 nan 0.000 0.460 225 V N 0.612 120.590 119.914 0.107 0.000 2.255 225 V HA -0.235 3.845 4.120 -0.067 0.000 0.247 225 V C 2.639 178.862 176.094 0.215 0.000 1.051 225 V CA 1.278 63.664 62.300 0.145 0.000 1.018 225 V CB -0.662 31.315 31.823 0.256 0.000 0.641 225 V HN 0.086 nan 8.190 nan 0.000 0.445 226 V N -0.071 119.946 119.914 0.173 0.000 2.427 226 V HA -0.229 3.850 4.120 -0.067 0.000 0.248 226 V C 2.548 178.692 176.094 0.083 0.000 1.051 226 V CA 2.213 64.580 62.300 0.112 0.000 1.048 226 V CB -0.863 30.858 31.823 -0.170 0.000 0.666 226 V HN 0.483 nan 8.190 nan 0.000 0.456 227 R N 0.446 120.964 120.500 0.031 0.000 2.096 227 R HA -0.177 4.123 4.340 -0.067 0.000 0.235 227 R C 2.198 178.500 176.300 0.003 0.000 1.127 227 R CA 1.812 57.917 56.100 0.009 0.000 0.968 227 R CB -0.211 30.089 30.300 0.001 0.000 0.861 227 R HN 0.531 nan 8.270 nan 0.000 0.440 228 N N 0.036 118.716 118.700 -0.032 0.000 2.142 228 N HA -0.137 4.563 4.740 -0.067 0.000 0.186 228 N C 1.551 176.975 175.510 -0.143 0.000 1.023 228 N CA 1.246 54.220 53.050 -0.125 0.000 0.852 228 N CB -0.355 37.997 38.487 -0.225 0.000 0.998 228 N HN 0.207 nan 8.380 nan 0.000 0.424 229 F N 1.080 121.025 119.950 -0.009 0.000 2.333 229 F HA -0.029 4.503 4.527 0.010 0.000 0.300 229 F C 2.228 178.014 175.800 -0.024 0.000 1.083 229 F CA 0.426 58.417 58.000 -0.014 0.000 1.395 229 F CB -0.286 38.705 39.000 -0.016 0.000 1.056 229 F HN 0.007 nan 8.300 nan 0.000 0.529 230 L N -0.057 121.244 121.223 0.131 0.000 2.672 230 L HA 0.419 4.719 4.340 -0.067 0.000 0.236 230 L C 1.948 178.833 176.870 0.025 0.000 1.186 230 L CA 0.909 55.784 54.840 0.059 0.000 0.977 230 L CB -2.352 39.724 42.059 0.028 0.000 1.203 230 L HN 0.233 nan 8.230 nan 0.000 0.448 231 R N -1.141 119.368 120.500 0.015 0.000 2.070 231 R HA 0.235 4.535 4.340 -0.067 0.000 0.227 231 R C 2.081 178.381 176.300 0.000 0.000 1.147 231 R CA 3.147 59.243 56.100 -0.007 0.000 0.924 231 R CB -0.751 29.530 30.300 -0.031 0.000 0.827 231 R HN 1.304 nan 8.270 nan 0.000 0.431 232 Q N -1.584 118.220 119.800 0.008 0.000 2.288 232 Q HA 0.209 4.509 4.340 -0.067 0.000 0.213 232 Q C -1.501 174.509 176.000 0.018 0.000 0.724 232 Q CA 0.337 56.145 55.803 0.008 0.000 0.902 232 Q CB -0.123 28.615 28.738 0.001 0.000 1.286 232 Q HN 0.626 nan 8.270 nan 0.000 0.458 233 P HA 0.670 nan 4.420 nan 0.000 0.209 233 P C -1.245 176.093 177.300 0.063 0.000 1.872 233 P CA -0.325 62.797 63.100 0.037 0.000 1.020 233 P CB 0.596 32.316 31.700 0.034 0.000 1.813 234 V N 1.405 121.351 119.914 0.053 0.000 2.851 234 V HA 0.255 4.335 4.120 -0.067 0.000 0.307 234 V C 0.594 176.687 176.094 -0.002 0.000 1.129 234 V CA -0.448 61.879 62.300 0.044 0.000 0.932 234 V CB 2.960 34.842 31.823 0.099 0.000 1.024 234 V HN 0.032 nan 8.190 nan 0.000 0.426 235 K N 2.603 122.984 120.400 -0.032 0.000 2.380 235 K HA 0.683 4.963 4.320 -0.067 0.000 0.198 235 K C 0.136 176.693 176.600 -0.072 0.000 1.070 235 K CA 0.625 56.881 56.287 -0.053 0.000 1.040 235 K CB 1.540 34.001 32.500 -0.066 0.000 0.903 235 K HN 0.726 nan 8.250 nan 0.000 0.549 236 A N 0.974 123.744 122.820 -0.083 0.000 2.604 236 A HA 0.591 4.871 4.320 -0.067 0.000 0.295 236 A C -2.012 175.490 177.584 -0.136 0.000 1.067 236 A CA -0.655 51.320 52.037 -0.103 0.000 0.683 236 A CB 1.549 20.484 19.000 -0.108 0.000 1.281 236 A HN 0.009 nan 8.150 nan 0.000 0.407 237 L N 2.305 123.437 121.223 -0.152 0.000 2.438 237 L HA 0.572 4.872 4.340 -0.067 0.000 0.270 237 L C -1.189 175.585 176.870 -0.160 0.000 0.972 237 L CA -0.233 54.473 54.840 -0.224 0.000 0.831 237 L CB 1.457 43.376 42.059 -0.234 0.000 1.273 237 L HN 0.749 nan 8.230 nan 0.000 0.405 238 I N 5.100 125.577 120.570 -0.156 0.000 2.354 238 I HA 0.357 4.487 4.170 -0.067 0.000 0.292 238 I C -0.290 175.777 176.117 -0.084 0.000 0.989 238 I CA -0.549 60.697 61.300 -0.090 0.000 1.188 238 I CB 1.660 39.632 38.000 -0.047 0.000 1.342 238 I HN 0.322 nan 8.210 nan 0.000 0.457 239 L N 6.982 128.172 121.223 -0.055 0.000 2.282 239 L HA 0.490 4.790 4.340 -0.067 0.000 0.288 239 L C 0.106 176.961 176.870 -0.024 0.000 1.033 239 L CA -0.661 54.161 54.840 -0.030 0.000 0.807 239 L CB 0.931 42.982 42.059 -0.013 0.000 1.209 239 L HN 0.520 nan 8.230 nan 0.000 0.423 240 R N 2.364 122.854 120.500 -0.017 0.000 2.391 240 R HA 0.321 4.621 4.340 -0.067 0.000 0.310 240 R C -0.401 175.855 176.300 -0.074 0.000 1.174 240 R CA -0.246 55.841 56.100 -0.021 0.000 1.118 240 R CB 0.897 31.202 30.300 0.008 0.000 1.134 240 R HN 0.554 nan 8.270 nan 0.000 0.524 241 S N 1.446 117.091 115.700 -0.091 0.000 2.669 241 S HA 0.298 4.728 4.470 -0.067 0.000 0.270 241 S C -0.174 174.351 174.600 -0.125 0.000 1.225 241 S CA -0.637 57.449 58.200 -0.190 0.000 0.991 241 S CB 0.535 63.673 63.200 -0.103 0.000 0.987 241 S HN 0.336 nan 8.310 nan 0.000 0.552 242 Y N 1.283 121.591 120.300 0.013 0.000 2.480 242 Y HA 0.375 4.886 4.550 -0.065 0.000 0.338 242 Y C 1.700 177.604 175.900 0.007 0.000 1.220 242 Y CA 0.569 58.674 58.100 0.008 0.000 1.430 242 Y CB -0.169 38.291 38.460 -0.001 0.000 1.311 242 Y HN 1.009 nan 8.280 nan 0.000 0.575 243 G N 0.951 109.861 108.800 0.185 0.000 2.651 243 G HA2 -0.385 3.535 3.960 -0.067 0.000 0.315 243 G HA3 -0.385 3.535 3.960 -0.067 0.000 0.315 243 G C 0.605 175.548 174.900 0.071 0.000 1.258 243 G CA 0.782 45.943 45.100 0.101 0.000 1.002 243 G HN 1.282 nan 8.290 nan 0.000 0.551 244 V N -1.274 118.675 119.914 0.058 0.000 3.490 244 V HA 0.599 4.679 4.120 -0.067 0.000 0.315 244 V C 1.493 177.611 176.094 0.039 0.000 1.284 244 V CA 0.997 63.322 62.300 0.040 0.000 1.233 244 V CB -0.427 31.414 31.823 0.030 0.000 1.101 244 V HN 2.803 nan 8.190 nan 0.000 0.425 245 G N 0.334 109.163 108.800 0.048 0.000 2.186 245 G HA2 -0.182 3.738 3.960 -0.067 0.000 0.130 245 G HA3 -0.182 3.738 3.960 -0.067 0.000 0.130 245 G C -0.325 174.596 174.900 0.035 0.000 1.031 245 G CA -0.200 44.918 45.100 0.029 0.000 0.697 245 G HN 0.558 nan 8.290 nan 0.000 0.494 246 N N 0.445 119.189 118.700 0.074 0.000 2.508 246 N HA 0.774 5.474 4.740 -0.067 0.000 0.285 246 N C 0.217 175.758 175.510 0.052 0.000 1.144 246 N CA 0.631 53.739 53.050 0.096 0.000 0.978 246 N CB 1.960 40.539 38.487 0.152 0.000 1.180 246 N HN 0.905 nan 8.380 nan 0.000 0.484 247 A N 1.074 123.917 122.820 0.038 0.000 2.566 247 A HA 0.654 4.934 4.320 -0.067 0.000 0.292 247 A C -2.696 174.889 177.584 0.001 0.000 1.112 247 A CA -1.213 50.785 52.037 -0.065 0.000 0.707 247 A CB 1.024 19.970 19.000 -0.090 0.000 1.302 247 A HN 0.446 nan 8.150 nan 0.000 0.409 248 P HA 0.118 nan 4.420 nan 0.000 0.266 248 P C -0.611 176.661 177.300 -0.045 0.000 1.195 248 P CA 0.195 63.256 63.100 -0.064 0.000 0.768 248 P CB 0.580 32.189 31.700 -0.152 0.000 0.838 249 Q N 0.814 120.616 119.800 0.004 0.000 2.225 249 Q HA 0.050 4.350 4.340 -0.067 0.000 0.222 249 Q C 0.545 176.576 176.000 0.051 0.000 0.887 249 Q CA -0.236 55.593 55.803 0.042 0.000 0.958 249 Q CB -0.724 28.036 28.738 0.037 0.000 1.058 249 Q HN 0.503 nan 8.270 nan 0.000 0.459 250 N N 1.654 120.376 118.700 0.037 0.000 2.315 250 N HA -0.140 4.560 4.740 -0.067 0.000 0.270 250 N C 1.165 176.740 175.510 0.107 0.000 1.329 250 N CA 0.968 54.051 53.050 0.056 0.000 0.860 250 N CB 0.771 39.274 38.487 0.026 0.000 1.095 250 N HN 0.232 nan 8.380 nan 0.000 0.487 251 K N 4.272 124.713 120.400 0.069 0.000 2.044 251 K HA -0.171 4.109 4.320 -0.067 0.000 0.210 251 K C 2.225 178.865 176.600 0.067 0.000 1.049 251 K CA 1.964 58.287 56.287 0.059 0.000 0.927 251 K CB -1.187 31.334 32.500 0.036 0.000 0.713 251 K HN 0.810 nan 8.250 nan 0.000 0.443 252 A N -0.320 122.545 122.820 0.075 0.000 1.933 252 A HA 0.078 4.358 4.320 -0.067 0.000 0.218 252 A C 2.222 179.862 177.584 0.094 0.000 1.175 252 A CA 1.659 53.738 52.037 0.070 0.000 0.628 252 A CB -0.512 18.529 19.000 0.069 0.000 0.814 252 A HN 0.621 nan 8.150 nan 0.000 0.444 253 F N -0.177 119.765 119.950 -0.012 0.000 2.051 253 F HA -0.121 4.363 4.527 -0.072 0.000 0.296 253 F C 1.914 177.706 175.800 -0.014 0.000 1.122 253 F CA 1.772 59.763 58.000 -0.016 0.000 1.201 253 F CB -0.405 38.578 39.000 -0.029 0.000 0.978 253 F HN 0.173 nan 8.300 nan 0.000 0.472 254 L N 0.412 121.708 121.223 0.121 0.000 2.127 254 L HA -0.238 4.062 4.340 -0.067 0.000 0.211 254 L C 2.358 179.200 176.870 -0.047 0.000 1.089 254 L CA 1.747 56.602 54.840 0.026 0.000 0.757 254 L CB -0.812 41.293 42.059 0.077 0.000 0.899 254 L HN 0.273 nan 8.230 nan 0.000 0.434 255 Q N -1.239 118.543 119.800 -0.031 0.000 2.083 255 Q HA -0.171 4.129 4.340 -0.067 0.000 0.198 255 Q C 2.037 177.993 176.000 -0.074 0.000 0.969 255 Q CA 1.222 57.002 55.803 -0.039 0.000 0.838 255 Q CB -0.041 28.689 28.738 -0.015 0.000 0.900 255 Q HN 0.447 nan 8.270 nan 0.000 0.436 256 E N 0.791 120.926 120.200 -0.108 0.000 2.110 256 E HA -0.163 4.147 4.350 -0.067 0.000 0.193 256 E C 2.113 178.612 176.600 -0.168 0.000 0.988 256 E CA 0.847 57.168 56.400 -0.131 0.000 0.804 256 E CB -0.172 29.439 29.700 -0.149 0.000 0.745 256 E HN 0.377 nan 8.360 nan 0.000 0.458 257 L N 0.548 121.620 121.223 -0.252 0.000 2.046 257 L HA -0.244 4.056 4.340 -0.067 0.000 0.208 257 L C 2.759 179.554 176.870 -0.126 0.000 1.077 257 L CA 1.321 56.027 54.840 -0.222 0.000 0.747 257 L CB -0.425 41.474 42.059 -0.266 0.000 0.896 257 L HN 0.135 nan 8.230 nan 0.000 0.432 258 Q N 0.530 120.272 119.800 -0.098 0.000 2.084 258 Q HA -0.273 4.027 4.340 -0.067 0.000 0.202 258 Q C 1.983 177.950 176.000 -0.055 0.000 0.978 258 Q CA 1.950 57.716 55.803 -0.063 0.000 0.844 258 Q CB -0.079 28.632 28.738 -0.045 0.000 0.898 258 Q HN 0.346 nan 8.270 nan 0.000 0.426 259 E N -0.296 119.870 120.200 -0.057 0.000 2.077 259 E HA -0.152 4.158 4.350 -0.067 0.000 0.193 259 E C 1.711 178.284 176.600 -0.044 0.000 0.989 259 E CA 1.547 57.921 56.400 -0.044 0.000 0.800 259 E CB -0.599 29.076 29.700 -0.041 0.000 0.746 259 E HN 0.434 nan 8.360 nan 0.000 0.452 260 A N -0.021 122.765 122.820 -0.057 0.000 1.873 260 A HA -0.227 4.053 4.320 -0.067 0.000 0.218 260 A C 2.481 180.035 177.584 -0.050 0.000 1.193 260 A CA 2.217 54.223 52.037 -0.052 0.000 0.629 260 A CB -0.975 17.983 19.000 -0.070 0.000 0.826 260 A HN 0.318 nan 8.150 nan 0.000 0.447 261 S N -0.054 115.613 115.700 -0.055 0.000 2.382 261 S HA -0.139 4.291 4.470 -0.067 0.000 0.228 261 S C 1.628 176.205 174.600 -0.038 0.000 1.027 261 S CA 1.298 59.469 58.200 -0.048 0.000 0.991 261 S CB -0.463 62.708 63.200 -0.048 0.000 0.823 261 S HN 0.593 nan 8.310 nan 0.000 0.469 262 D N 1.374 121.753 120.400 -0.035 0.000 2.123 262 D HA -0.079 4.521 4.640 -0.067 0.000 0.196 262 D C 1.882 178.166 176.300 -0.026 0.000 0.992 262 D CA 0.983 54.966 54.000 -0.029 0.000 0.833 262 D CB -0.236 40.549 40.800 -0.026 0.000 0.954 262 D HN 0.308 nan 8.370 nan 0.000 0.455 263 R N -0.471 120.012 120.500 -0.027 0.000 2.357 263 R HA 0.089 4.389 4.340 -0.067 0.000 0.202 263 R C 1.172 177.456 176.300 -0.026 0.000 1.047 263 R CA 0.669 56.755 56.100 -0.024 0.000 1.034 263 R CB 0.066 30.353 30.300 -0.021 0.000 0.875 263 R HN 0.222 nan 8.270 nan 0.000 0.473 264 G N 1.121 109.902 108.800 -0.031 0.000 2.132 264 G HA2 -0.248 3.672 3.960 -0.067 0.000 0.234 264 G HA3 -0.248 3.672 3.960 -0.067 0.000 0.234 264 G C 0.122 174.998 174.900 -0.041 0.000 0.989 264 G CA -0.386 44.693 45.100 -0.035 0.000 0.676 264 G HN 0.220 nan 8.290 nan 0.000 0.522 265 I N 0.924 121.468 120.570 -0.044 0.000 2.428 265 I HA 0.301 4.430 4.170 -0.067 0.000 0.289 265 I C 0.901 176.981 176.117 -0.061 0.000 1.019 265 I CA -0.853 60.417 61.300 -0.052 0.000 1.351 265 I CB 1.577 39.548 38.000 -0.048 0.000 1.412 265 I HN -0.122 nan 8.210 nan 0.000 0.513 266 V N 7.596 127.469 119.914 -0.069 0.000 2.405 266 V HA 0.102 4.182 4.120 -0.067 0.000 0.264 266 V C 0.179 176.225 176.094 -0.080 0.000 1.048 266 V CA -0.381 61.876 62.300 -0.072 0.000 0.966 266 V CB 0.850 32.627 31.823 -0.077 0.000 1.015 266 V HN 0.381 nan 8.190 nan 0.000 0.477 267 V N 6.454 126.323 119.914 -0.075 0.000 2.347 267 V HA 0.427 4.507 4.120 -0.067 0.000 0.280 267 V C -0.023 176.031 176.094 -0.065 0.000 1.021 267 V CA -0.488 61.763 62.300 -0.082 0.000 0.847 267 V CB 1.516 33.287 31.823 -0.087 0.000 0.990 267 V HN 0.583 nan 8.190 nan 0.000 0.444 268 V N 3.951 123.826 119.914 -0.064 0.000 2.495 268 V HA 0.471 4.550 4.120 -0.067 0.000 0.298 268 V C -0.138 175.932 176.094 -0.039 0.000 1.031 268 V CA -0.746 61.525 62.300 -0.048 0.000 0.871 268 V CB 2.008 33.803 31.823 -0.047 0.000 0.988 268 V HN 0.846 nan 8.190 nan 0.000 0.432 269 N N 4.277 122.961 118.700 -0.027 0.000 2.425 269 N HA 0.615 5.315 4.740 -0.067 0.000 0.268 269 N C -1.056 174.446 175.510 -0.014 0.000 0.991 269 N CA -0.191 52.847 53.050 -0.019 0.000 0.931 269 N CB 0.784 39.265 38.487 -0.010 0.000 1.130 269 N HN 0.644 nan 8.380 nan 0.000 0.493 270 L N 0.516 121.730 121.223 -0.015 0.000 2.303 270 L HA 0.536 4.836 4.340 -0.067 0.000 0.266 270 L C 0.602 177.468 176.870 -0.007 0.000 1.011 270 L CA -1.089 53.745 54.840 -0.009 0.000 0.818 270 L CB 1.862 43.915 42.059 -0.010 0.000 1.326 270 L HN 0.352 nan 8.230 nan 0.000 0.435 271 T N -0.470 114.085 114.554 0.001 0.000 2.856 271 T HA 0.114 4.424 4.350 -0.067 0.000 0.292 271 T C 0.831 175.536 174.700 0.009 0.000 0.980 271 T CA -0.430 61.677 62.100 0.010 0.000 1.091 271 T CB 1.075 69.956 68.868 0.021 0.000 0.936 271 T HN 0.745 nan 8.240 nan 0.000 0.503 272 Q N 2.613 122.424 119.800 0.018 0.000 2.364 272 Q HA 0.002 4.302 4.340 -0.067 0.000 0.207 272 Q C 0.617 176.633 176.000 0.027 0.000 0.970 272 Q CA 0.508 56.327 55.803 0.026 0.000 0.888 272 Q CB -0.502 28.263 28.738 0.045 0.000 0.951 272 Q HN 0.591 nan 8.270 nan 0.000 0.469 273 C N 1.378 120.698 119.300 0.032 0.000 2.689 273 C HA 0.055 4.475 4.460 -0.067 0.000 0.409 273 C C 1.809 176.798 174.990 -0.001 0.000 1.293 273 C CA -0.619 58.413 59.018 0.022 0.000 2.136 273 C CB 0.267 28.024 27.740 0.028 0.000 2.719 273 C HN 0.636 nan 8.230 nan 0.000 0.644 274 M N 2.920 122.513 119.600 -0.012 0.000 2.108 274 M HA -0.082 4.358 4.480 -0.067 0.000 0.261 274 M C 1.087 177.369 176.300 -0.029 0.000 1.066 274 M CA 1.835 57.115 55.300 -0.034 0.000 1.107 274 M CB -0.354 32.221 32.600 -0.042 0.000 1.356 274 M HN 0.907 nan 8.290 nan 0.000 0.406 275 S N -1.376 114.316 115.700 -0.013 0.000 2.634 275 S HA 0.873 5.303 4.470 -0.067 0.000 0.296 275 S C -0.033 174.568 174.600 0.001 0.000 1.104 275 S CA -0.312 57.883 58.200 -0.009 0.000 0.920 275 S CB 1.562 64.759 63.200 -0.004 0.000 1.111 275 S HN 1.061 nan 8.310 nan 0.000 0.493 276 G N 0.371 109.172 108.800 0.003 0.000 2.371 276 G HA2 0.224 4.144 3.960 -0.067 0.000 0.663 276 G HA3 0.224 4.144 3.960 -0.067 0.000 0.663 276 G C -1.624 173.281 174.900 0.008 0.000 1.311 276 G CA -0.719 44.386 45.100 0.008 0.000 0.985 276 G HN 0.853 nan 8.290 nan 0.000 0.566 277 K N -0.096 120.311 120.400 0.011 0.000 2.463 277 K HA 0.635 4.915 4.320 -0.067 0.000 0.255 277 K C 0.119 176.727 176.600 0.014 0.000 0.942 277 K CA -0.773 55.520 56.287 0.011 0.000 0.814 277 K CB 1.952 34.458 32.500 0.011 0.000 1.122 277 K HN 0.572 nan 8.250 nan 0.000 0.425 278 V N 4.086 124.008 119.914 0.012 0.000 2.673 278 V HA 0.059 4.139 4.120 -0.067 0.000 0.303 278 V C 0.292 176.393 176.094 0.013 0.000 1.046 278 V CA 0.258 62.566 62.300 0.013 0.000 1.126 278 V CB 0.655 32.483 31.823 0.009 0.000 0.934 278 V HN 0.877 nan 8.190 nan 0.000 0.487 289 L N 1.230 122.468 121.223 0.025 0.000 2.017 289 L HA 0.081 4.381 4.340 -0.067 0.000 0.208 289 L C 2.843 179.715 176.870 0.004 0.000 1.073 289 L CA 2.690 57.543 54.840 0.021 0.000 0.745 289 L CB -0.853 41.224 42.059 0.030 0.000 0.894 289 L HN 0.578 nan 8.230 nan 0.000 0.432 290 A N -1.528 121.295 122.820 0.004 0.000 1.933 290 A HA -0.269 4.011 4.320 -0.067 0.000 0.218 290 A C 2.368 179.949 177.584 -0.005 0.000 1.175 290 A CA 2.028 54.064 52.037 -0.002 0.000 0.628 290 A CB -1.460 17.541 19.000 0.000 0.000 0.814 290 A HN 0.664 nan 8.150 nan 0.000 0.444 291 H N -1.937 117.132 119.070 -0.002 0.000 2.491 291 H HA 0.341 4.857 4.556 -0.067 0.000 0.290 291 H C 2.025 177.347 175.328 -0.009 0.000 1.050 291 H CA 1.691 57.736 56.048 -0.004 0.000 1.309 291 H CB -0.429 29.334 29.762 0.001 0.000 1.392 291 H HN 0.765 nan 8.280 nan 0.000 0.554 292 A N -0.547 122.266 122.820 -0.012 0.000 2.307 292 A HA 0.483 4.763 4.320 -0.067 0.000 0.218 292 A C 2.437 180.001 177.584 -0.034 0.000 1.228 292 A CA 0.872 52.894 52.037 -0.025 0.000 0.857 292 A CB -0.725 18.257 19.000 -0.030 0.000 0.897 292 A HN 1.751 nan 8.150 nan 0.000 0.495 293 G N -1.556 107.228 108.800 -0.028 0.000 2.194 293 G HA2 -0.215 3.705 3.960 -0.067 0.000 0.236 293 G HA3 -0.215 3.705 3.960 -0.067 0.000 0.236 293 G C 0.256 175.135 174.900 -0.035 0.000 0.987 293 G CA 0.021 45.102 45.100 -0.032 0.000 0.635 293 G HN 0.762 nan 8.290 nan 0.000 0.520 294 V N 2.900 122.794 119.914 -0.033 0.000 2.655 294 V HA 0.343 4.423 4.120 -0.067 0.000 0.300 294 V C 0.976 177.055 176.094 -0.026 0.000 1.044 294 V CA -0.227 62.053 62.300 -0.033 0.000 1.095 294 V CB 1.198 33.005 31.823 -0.027 0.000 0.952 294 V HN 0.261 nan 8.190 nan 0.000 0.485 295 I N 3.808 124.360 120.570 -0.030 0.000 2.353 295 I HA 0.362 4.492 4.170 -0.067 0.000 0.293 295 I C 0.958 177.063 176.117 -0.020 0.000 0.992 295 I CA -0.007 61.278 61.300 -0.025 0.000 1.268 295 I CB 1.028 39.009 38.000 -0.032 0.000 1.387 295 I HN 0.712 nan 8.210 nan 0.000 0.478 296 G N 3.805 112.597 108.800 -0.012 0.000 2.361 296 G HA2 0.344 4.264 3.960 -0.067 0.000 0.260 296 G HA3 0.344 4.264 3.960 -0.067 0.000 0.260 296 G C 0.783 175.678 174.900 -0.008 0.000 1.261 296 G CA -0.373 44.722 45.100 -0.007 0.000 0.897 296 G HN 0.904 nan 8.290 nan 0.000 0.499 297 G N 1.123 109.918 108.800 -0.008 0.000 3.314 297 G HA2 0.515 4.434 3.960 -0.067 0.000 0.238 297 G HA3 0.515 4.434 3.960 -0.067 0.000 0.238 297 G C 1.187 176.088 174.900 0.003 0.000 1.184 297 G CA 0.989 46.085 45.100 -0.006 0.000 0.806 297 G HN 1.704 nan 8.290 nan 0.000 0.536 298 A N 1.565 124.387 122.820 0.005 0.000 5.391 298 A HA -0.286 3.994 4.320 -0.067 0.000 0.315 298 A C 1.411 179.000 177.584 0.008 0.000 1.874 298 A CA 1.701 53.744 52.037 0.009 0.000 0.714 298 A CB -1.305 17.703 19.000 0.013 0.000 1.335 298 A HN 0.799 nan 8.150 nan 0.000 0.382 299 D N -0.156 120.250 120.400 0.010 0.000 2.491 299 D HA 0.400 5.000 4.640 -0.067 0.000 0.228 299 D C 0.426 176.727 176.300 0.002 0.000 1.183 299 D CA 0.019 54.022 54.000 0.006 0.000 0.827 299 D CB -0.575 40.229 40.800 0.006 0.000 0.989 299 D HN 0.583 nan 8.370 nan 0.000 0.494 300 M N 1.267 120.871 119.600 0.006 0.000 2.238 300 M HA 0.124 4.564 4.480 -0.067 0.000 0.347 300 M C 0.865 177.158 176.300 -0.012 0.000 1.173 300 M CA -0.108 55.197 55.300 0.008 0.000 1.147 300 M CB 1.103 33.717 32.600 0.023 0.000 1.547 300 M HN 0.013 nan 8.290 nan 0.000 0.455 301 T N -0.489 114.048 114.554 -0.029 0.000 2.748 301 T HA 0.139 4.449 4.350 -0.067 0.000 0.304 301 T C 1.181 175.849 174.700 -0.053 0.000 1.041 301 T CA -0.989 61.075 62.100 -0.059 0.000 1.033 301 T CB 0.697 69.502 68.868 -0.104 0.000 0.995 301 T HN 0.448 nan 8.240 nan 0.000 0.536 302 V N 1.515 121.389 119.914 -0.067 0.000 2.407 302 V HA -0.114 3.966 4.120 -0.067 0.000 0.248 302 V C 2.746 178.802 176.094 -0.064 0.000 1.055 302 V CA 2.068 64.348 62.300 -0.034 0.000 1.049 302 V CB -1.112 30.712 31.823 0.001 0.000 0.662 302 V HN 0.883 nan 8.190 nan 0.000 0.455 303 E N 0.683 120.743 120.200 -0.233 0.000 2.051 303 E HA -0.178 4.132 4.350 -0.067 0.000 0.192 303 E C 2.295 178.826 176.600 -0.116 0.000 0.991 303 E CA 1.602 57.774 56.400 -0.380 0.000 0.799 303 E CB -0.600 28.707 29.700 -0.654 0.000 0.748 303 E HN 0.580 nan 8.360 nan 0.000 0.449 304 A N 0.380 123.173 122.820 -0.045 0.000 1.877 304 A HA -0.207 4.073 4.320 -0.067 0.000 0.216 304 A C 2.391 180.050 177.584 0.124 0.000 1.186 304 A CA 2.123 54.241 52.037 0.135 0.000 0.620 304 A CB -1.094 17.984 19.000 0.130 0.000 0.822 304 A HN 0.269 nan 8.150 nan 0.000 0.443 305 T N 0.359 114.935 114.554 0.038 0.000 2.674 305 T HA -0.126 4.183 4.350 -0.067 0.000 0.265 305 T C 1.871 176.578 174.700 0.012 0.000 1.039 305 T CA 1.288 63.387 62.100 -0.002 0.000 1.150 305 T CB -0.428 68.439 68.868 -0.002 0.000 0.864 305 T HN 0.336 nan 8.240 nan 0.000 0.427 306 L N 1.285 122.560 121.223 0.087 0.000 2.012 306 L HA -0.186 4.114 4.340 -0.067 0.000 0.210 306 L C 2.861 179.904 176.870 0.288 0.000 1.073 306 L CA 2.376 57.339 54.840 0.205 0.000 0.748 306 L CB -0.984 41.267 42.059 0.320 0.000 0.891 306 L HN 0.515 nan 8.230 nan 0.000 0.431 307 T N -3.387 111.267 114.554 0.167 0.000 2.857 307 T HA -0.234 4.076 4.350 -0.067 0.000 0.266 307 T C 1.880 176.592 174.700 0.020 0.000 1.048 307 T CA 1.188 63.353 62.100 0.109 0.000 1.139 307 T CB -0.222 68.574 68.868 -0.121 0.000 0.874 307 T HN 0.257 nan 8.240 nan 0.000 0.455 308 K N 0.811 121.007 120.400 -0.340 0.000 2.057 308 K HA 0.034 4.314 4.320 -0.067 0.000 0.207 308 K C 2.327 178.756 176.600 -0.285 0.000 1.049 308 K CA 1.033 56.807 56.287 -0.854 0.000 0.931 308 K CB -0.402 31.541 32.500 -0.927 0.000 0.714 308 K HN 0.366 nan 8.250 nan 0.000 0.440 309 L N 0.240 121.384 121.223 -0.132 0.000 2.017 309 L HA -0.242 4.058 4.340 -0.067 0.000 0.208 309 L C 2.625 179.463 176.870 -0.054 0.000 1.073 309 L CA 1.346 56.132 54.840 -0.091 0.000 0.745 309 L CB -0.699 41.313 42.059 -0.078 0.000 0.894 309 L HN 0.396 nan 8.230 nan 0.000 0.432 310 H N -1.310 117.805 119.070 0.075 0.000 2.319 310 H HA -0.281 4.235 4.556 -0.067 0.000 0.297 310 H C 2.133 177.545 175.328 0.140 0.000 1.097 310 H CA 2.568 58.712 56.048 0.159 0.000 1.285 310 H CB -0.446 29.534 29.762 0.363 0.000 1.368 310 H HN 0.405 nan 8.280 nan 0.000 0.495 311 Y N 1.436 121.805 120.300 0.115 0.000 2.053 311 Y HA -0.266 4.244 4.550 -0.067 0.000 0.277 311 Y C 2.630 178.502 175.900 -0.046 0.000 1.159 311 Y CA 1.617 59.734 58.100 0.028 0.000 1.125 311 Y CB -0.515 37.922 38.460 -0.037 0.000 0.969 311 Y HN 0.002 nan 8.280 nan 0.000 0.492 312 L N -0.181 120.818 121.223 -0.373 0.000 2.109 312 L HA -0.193 4.107 4.340 -0.067 0.000 0.207 312 L C 2.424 179.134 176.870 -0.267 0.000 1.086 312 L CA 0.846 55.413 54.840 -0.455 0.000 0.760 312 L CB -0.505 41.375 42.059 -0.299 0.000 0.910 312 L HN 0.347 nan 8.230 nan 0.000 0.437 313 L N -0.932 120.188 121.223 -0.172 0.000 2.191 313 L HA -0.155 4.145 4.340 -0.067 0.000 0.212 313 L C 2.431 179.243 176.870 -0.096 0.000 1.103 313 L CA 0.777 55.541 54.840 -0.126 0.000 0.769 313 L CB -0.311 41.672 42.059 -0.126 0.000 0.908 313 L HN 0.180 nan 8.230 nan 0.000 0.438 314 S N -1.536 114.115 115.700 -0.082 0.000 2.496 314 S HA 0.019 4.449 4.470 -0.067 0.000 0.224 314 S C 0.964 175.532 174.600 -0.053 0.000 0.996 314 S CA 0.280 58.464 58.200 -0.026 0.000 0.927 314 S CB 0.082 63.317 63.200 0.058 0.000 0.774 314 S HN 0.317 nan 8.310 nan 0.000 0.524 315 Q N 1.121 120.837 119.800 -0.139 0.000 2.222 315 Q HA 0.318 4.618 4.340 -0.067 0.000 0.211 315 Q C -0.547 175.397 176.000 -0.094 0.000 1.013 315 Q CA -0.031 55.694 55.803 -0.130 0.000 0.993 315 Q CB 0.281 28.870 28.738 -0.250 0.000 1.151 315 Q HN 0.094 nan 8.270 nan 0.000 0.544 316 E N 0.969 121.128 120.200 -0.069 0.000 2.490 316 E HA 0.330 4.640 4.350 -0.067 0.000 0.232 316 E C -0.912 175.653 176.600 -0.057 0.000 1.091 316 E CA 0.047 56.416 56.400 -0.051 0.000 1.050 316 E CB -0.060 29.624 29.700 -0.027 0.000 1.342 316 E HN 0.204 nan 8.360 nan 0.000 0.454 317 L N 0.749 121.927 121.223 -0.076 0.000 2.362 317 L HA 0.464 4.764 4.340 -0.067 0.000 0.271 317 L C 0.058 176.889 176.870 -0.064 0.000 1.002 317 L CA -1.306 53.489 54.840 -0.075 0.000 0.818 317 L CB 1.807 43.804 42.059 -0.104 0.000 1.298 317 L HN 0.135 nan 8.230 nan 0.000 0.420 318 D N 0.466 120.835 120.400 -0.051 0.000 2.443 318 D HA -0.031 4.569 4.640 -0.067 0.000 0.234 318 D C 1.070 177.339 176.300 -0.052 0.000 1.172 318 D CA 0.514 54.487 54.000 -0.045 0.000 0.878 318 D CB 0.824 41.602 40.800 -0.037 0.000 1.204 318 D HN 0.588 nan 8.370 nan 0.000 0.453 319 T N 0.676 115.201 114.554 -0.048 0.000 2.759 319 T HA -0.202 4.108 4.350 -0.067 0.000 0.269 319 T C 1.627 176.298 174.700 -0.049 0.000 1.042 319 T CA 1.146 63.216 62.100 -0.051 0.000 1.140 319 T CB -0.114 68.727 68.868 -0.045 0.000 0.864 319 T HN 0.351 nan 8.240 nan 0.000 0.455 320 E N 0.745 120.920 120.200 -0.041 0.000 2.107 320 E HA -0.055 4.255 4.350 -0.067 0.000 0.191 320 E C 2.404 178.981 176.600 -0.038 0.000 0.982 320 E CA 1.112 57.490 56.400 -0.036 0.000 0.809 320 E CB -0.562 29.121 29.700 -0.029 0.000 0.756 320 E HN 0.386 nan 8.360 nan 0.000 0.459 321 T N 0.556 115.085 114.554 -0.042 0.000 2.821 321 T HA -0.059 4.251 4.350 -0.067 0.000 0.267 321 T C 1.888 176.553 174.700 -0.058 0.000 1.046 321 T CA 1.174 63.247 62.100 -0.045 0.000 1.139 321 T CB -0.195 68.644 68.868 -0.048 0.000 0.871 321 T HN 0.143 nan 8.240 nan 0.000 0.454 322 I N 0.699 121.227 120.570 -0.070 0.000 2.226 322 I HA -0.185 3.945 4.170 -0.067 0.000 0.245 322 I C 2.797 178.872 176.117 -0.071 0.000 1.100 322 I CA 1.347 62.595 61.300 -0.086 0.000 1.374 322 I CB -0.354 37.588 38.000 -0.096 0.000 1.057 322 I HN 0.130 nan 8.210 nan 0.000 0.413 323 R N 0.845 121.310 120.500 -0.058 0.000 2.091 323 R HA -0.172 4.128 4.340 -0.067 0.000 0.238 323 R C 2.305 178.582 176.300 -0.039 0.000 1.136 323 R CA 1.412 57.483 56.100 -0.049 0.000 0.959 323 R CB -0.190 30.085 30.300 -0.042 0.000 0.856 323 R HN 0.346 nan 8.270 nan 0.000 0.437 324 K N -0.091 120.288 120.400 -0.035 0.000 2.103 324 K HA -0.008 4.272 4.320 -0.067 0.000 0.204 324 K C 2.058 178.645 176.600 -0.022 0.000 1.052 324 K CA 1.122 57.394 56.287 -0.025 0.000 0.945 324 K CB 0.000 32.488 32.500 -0.021 0.000 0.722 324 K HN 0.126 nan 8.250 nan 0.000 0.443 325 A N 0.961 123.762 122.820 -0.032 0.000 1.969 325 A HA -0.117 4.163 4.320 -0.067 0.000 0.218 325 A C 2.003 179.571 177.584 -0.027 0.000 1.169 325 A CA 1.103 53.125 52.037 -0.026 0.000 0.635 325 A CB -0.290 18.683 19.000 -0.044 0.000 0.810 325 A HN 0.122 nan 8.150 nan 0.000 0.445 326 M N 0.691 120.265 119.600 -0.044 0.000 2.213 326 M HA -0.105 4.335 4.480 -0.067 0.000 0.263 326 M C 2.121 178.409 176.300 -0.021 0.000 1.062 326 M CA 1.929 57.200 55.300 -0.048 0.000 1.105 326 M CB -1.266 31.299 32.600 -0.058 0.000 1.385 326 M HN 0.627 nan 8.290 nan 0.000 0.417 327 S N -1.158 114.535 115.700 -0.012 0.000 2.556 327 S HA 0.139 4.569 4.470 -0.067 0.000 0.216 327 S C 0.506 175.114 174.600 0.013 0.000 0.970 327 S CA -0.474 57.726 58.200 0.000 0.000 0.912 327 S CB -0.022 63.176 63.200 -0.003 0.000 0.790 327 S HN 0.505 nan 8.310 nan 0.000 0.504 328 Q N 1.863 121.674 119.800 0.018 0.000 2.230 328 Q HA 0.311 4.611 4.340 -0.067 0.000 0.253 328 Q C -0.606 175.427 176.000 0.055 0.000 0.919 328 Q CA -0.465 55.357 55.803 0.032 0.000 0.908 328 Q CB 0.828 29.584 28.738 0.030 0.000 1.245 328 Q HN 0.380 nan 8.270 nan 0.000 0.437 329 N N 3.111 121.846 118.700 0.057 0.000 2.421 329 N HA 0.033 4.733 4.740 -0.067 0.000 0.260 329 N C 0.245 175.810 175.510 0.091 0.000 1.173 329 N CA -0.124 52.970 53.050 0.073 0.000 0.960 329 N CB 0.407 38.925 38.487 0.053 0.000 1.273 329 N HN 0.586 nan 8.380 nan 0.000 0.497 330 L N 2.333 123.642 121.223 0.144 0.000 2.249 330 L HA 0.109 4.409 4.340 -0.067 0.000 0.207 330 L C 1.371 178.313 176.870 0.121 0.000 1.090 330 L CA 0.577 55.515 54.840 0.163 0.000 0.802 330 L CB -0.002 42.215 42.059 0.262 0.000 0.947 330 L HN 0.471 nan 8.230 nan 0.000 0.453 331 R N -0.621 119.933 120.500 0.089 0.000 2.518 331 R HA 0.257 4.557 4.340 -0.067 0.000 0.419 331 R C 0.624 176.893 176.300 -0.051 0.000 0.902 331 R CA 0.651 56.730 56.100 -0.034 0.000 1.146 331 R CB 0.907 31.059 30.300 -0.247 0.000 1.652 331 R HN 0.262 nan 8.270 nan 0.000 0.555 332 G N 2.078 110.880 108.800 0.003 0.000 2.157 332 G HA2 -0.294 3.626 3.960 -0.067 0.000 0.239 332 G HA3 -0.294 3.626 3.960 -0.067 0.000 0.239 332 G C 0.791 175.687 174.900 -0.007 0.000 0.982 332 G CA 0.512 45.610 45.100 -0.003 0.000 0.650 332 G HN 0.404 nan 8.290 nan 0.000 0.527 333 E N 0.120 120.327 120.200 0.012 0.000 2.427 333 E HA 0.169 4.479 4.350 -0.067 0.000 0.196 333 E C 1.057 177.683 176.600 0.044 0.000 1.028 333 E CA 1.223 57.642 56.400 0.030 0.000 0.864 333 E CB -0.201 29.579 29.700 0.133 0.000 0.813 333 E HN 1.261 nan 8.360 nan 0.000 0.514 334 L N -2.605 118.646 121.223 0.045 0.000 2.415 334 L HA 0.634 4.934 4.340 -0.067 0.000 0.256 334 L C -0.789 176.099 176.870 0.029 0.000 1.010 334 L CA -0.963 53.898 54.840 0.036 0.000 0.826 334 L CB 1.967 44.051 42.059 0.042 0.000 1.405 334 L HN -0.303 nan 8.230 nan 0.000 0.410 335 T N 2.179 116.747 114.554 0.022 0.000 2.743 335 T HA 0.590 4.900 4.350 -0.067 0.000 0.292 335 T C -2.369 172.342 174.700 0.020 0.000 0.972 335 T CA -0.793 61.319 62.100 0.020 0.000 0.967 335 T CB 0.885 69.763 68.868 0.016 0.000 0.926 335 T HN 0.619 nan 8.240 nan 0.000 0.459 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.112 63.100 0.020 0.000 0.800 336 P CB 0.000 31.713 31.700 0.022 0.000 0.726