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 1t49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMEKEFEQI DKSGSWAAIY QDIRHEASDF PCRVAKLPKN KNRNRYRDVS DATA SEQUENCE PFDHSRIKLH QEDNDYINAS LIKMEEAQRS YILTQGPLPN TCGHFWEMVW DATA SEQUENCE EQKSRGVVML NRVMEKGSLK CAQYWPQKEE KEMIFEDTNL KLTLISEDIK DATA SEQUENCE SYYTVRQLEL ENLTTQETRE ILHFHYTTWP DFGVPESPAS FLNFLFKVRE DATA SEQUENCE SGSLSPEHGP VVVHCSAGIG RSGTFCLADT CLLLMDKRKD PSSVDIKKVL DATA SEQUENCE LEMRKFRMGL IQTADQLRFS YLAVIEGAKF IM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 E N 3.011 123.237 120.200 0.043 0.000 2.149 2 E HA -0.282 4.069 4.350 0.001 0.000 0.215 2 E C 1.522 178.176 176.600 0.089 0.000 1.055 2 E CA 3.374 59.808 56.400 0.056 0.000 0.870 2 E CB -0.146 29.580 29.700 0.044 0.000 0.764 2 E HN 0.806 nan 8.360 nan 0.000 0.463 3 M N -0.655 119.001 119.600 0.093 0.000 2.296 3 M HA -0.071 4.410 4.480 0.001 0.000 0.265 3 M C 2.158 178.604 176.300 0.243 0.000 1.064 3 M CA 2.168 57.562 55.300 0.158 0.000 1.109 3 M CB -0.255 32.401 32.600 0.093 0.000 1.396 3 M HN 0.111 nan 8.290 nan 0.000 0.430 4 E N 1.314 121.610 120.200 0.160 0.000 2.077 4 E HA -0.191 4.159 4.350 0.001 0.000 0.193 4 E C 1.839 178.582 176.600 0.238 0.000 0.989 4 E CA 1.408 57.913 56.400 0.175 0.000 0.800 4 E CB 0.031 29.775 29.700 0.074 0.000 0.746 4 E HN 0.634 nan 8.360 nan 0.000 0.452 5 K N 0.411 120.905 120.400 0.157 0.000 2.097 5 K HA -0.205 4.116 4.320 0.001 0.000 0.206 5 K C 2.245 178.917 176.600 0.122 0.000 1.049 5 K CA 1.434 57.794 56.287 0.123 0.000 0.933 5 K CB -0.152 32.394 32.500 0.077 0.000 0.717 5 K HN 0.265 nan 8.250 nan 0.000 0.442 6 E N 0.637 120.927 120.200 0.151 0.000 2.072 6 E HA -0.197 4.153 4.350 0.001 0.000 0.191 6 E C 1.915 178.562 176.600 0.079 0.000 0.985 6 E CA 0.769 57.235 56.400 0.110 0.000 0.801 6 E CB -0.140 29.667 29.700 0.178 0.000 0.750 6 E HN 0.239 nan 8.360 nan 0.000 0.452 7 F N 2.027 122.029 119.950 0.086 0.000 2.065 7 F HA -0.227 4.301 4.527 0.001 0.000 0.298 7 F C 2.017 177.838 175.800 0.035 0.000 1.112 7 F CA 2.240 60.291 58.000 0.085 0.000 1.212 7 F CB -0.070 39.084 39.000 0.257 0.000 0.975 7 F HN 0.041 nan 8.300 nan 0.000 0.476 8 E N -0.452 119.878 120.200 0.217 0.000 2.153 8 E HA -0.295 4.056 4.350 0.001 0.000 0.194 8 E C 2.131 178.692 176.600 -0.066 0.000 0.988 8 E CA 1.201 57.652 56.400 0.084 0.000 0.811 8 E CB -0.345 29.453 29.700 0.164 0.000 0.746 8 E HN 0.638 nan 8.360 nan 0.000 0.466 9 Q N 0.925 120.675 119.800 -0.084 0.000 2.079 9 Q HA -0.147 4.193 4.340 0.001 0.000 0.200 9 Q C 2.117 177.966 176.000 -0.252 0.000 0.974 9 Q CA 1.076 56.801 55.803 -0.129 0.000 0.840 9 Q CB 0.030 28.711 28.738 -0.095 0.000 0.898 9 Q HN 0.290 nan 8.270 nan 0.000 0.430 10 I N 0.962 121.271 120.570 -0.436 0.000 2.315 10 I HA -0.233 3.938 4.170 0.001 0.000 0.248 10 I C 1.797 177.527 176.117 -0.645 0.000 1.117 10 I CA 0.967 61.830 61.300 -0.729 0.000 1.404 10 I CB -0.254 36.901 38.000 -1.409 0.000 1.071 10 I HN 0.224 nan 8.210 nan 0.000 0.419 11 D N 1.103 121.222 120.400 -0.468 0.000 2.092 11 D HA -0.228 4.413 4.640 0.001 0.000 0.193 11 D C 2.133 178.359 176.300 -0.123 0.000 0.994 11 D CA 1.302 55.193 54.000 -0.182 0.000 0.828 11 D CB -0.148 40.563 40.800 -0.149 0.000 0.963 11 D HN 0.162 nan 8.370 nan 0.000 0.450 12 K N 0.316 120.643 120.400 -0.121 0.000 2.063 12 K HA -0.120 4.200 4.320 0.001 0.000 0.208 12 K C 1.777 178.326 176.600 -0.086 0.000 1.048 12 K CA 1.668 57.909 56.287 -0.076 0.000 0.928 12 K CB -0.031 32.433 32.500 -0.061 0.000 0.713 12 K HN 0.156 nan 8.250 nan 0.000 0.442 13 S N -0.688 114.933 115.700 -0.132 0.000 2.603 13 S HA 0.111 4.582 4.470 0.001 0.000 0.220 13 S C 1.073 175.603 174.600 -0.117 0.000 0.967 13 S CA 0.303 58.431 58.200 -0.120 0.000 0.920 13 S CB 0.112 63.227 63.200 -0.141 0.000 0.773 13 S HN 0.494 nan 8.310 nan 0.000 0.529 14 G N 1.990 110.716 108.800 -0.123 0.000 2.366 14 G HA2 -0.270 3.691 3.960 0.001 0.000 0.299 14 G HA3 -0.270 3.691 3.960 0.001 0.000 0.299 14 G C 0.335 175.185 174.900 -0.084 0.000 1.020 14 G CA 0.438 45.499 45.100 -0.065 0.000 1.026 14 G HN 1.138 nan 8.290 nan 0.000 0.512 15 S N -2.332 113.236 115.700 -0.219 0.000 2.601 15 S HA 0.256 4.727 4.470 0.001 0.000 0.244 15 S C 1.315 175.801 174.600 -0.190 0.000 1.001 15 S CA 0.127 58.214 58.200 -0.188 0.000 0.984 15 S CB -0.146 62.927 63.200 -0.211 0.000 0.842 15 S HN 0.545 nan 8.310 nan 0.000 0.474 16 W N 2.061 123.318 121.300 -0.071 0.000 2.358 16 W HA -0.050 4.611 4.660 0.001 0.000 0.303 16 W C 2.692 179.230 176.519 0.032 0.000 1.208 16 W CA 1.015 58.326 57.345 -0.056 0.000 1.274 16 W CB -0.321 29.083 29.460 -0.094 0.000 1.138 16 W HN 0.493 nan 8.180 nan 0.000 0.515 17 A N 0.354 123.329 122.820 0.259 0.000 1.902 17 A HA -0.125 4.195 4.320 0.001 0.000 0.217 17 A C 2.019 179.719 177.584 0.194 0.000 1.181 17 A CA 2.374 54.545 52.037 0.224 0.000 0.623 17 A CB -1.263 17.826 19.000 0.148 0.000 0.818 17 A HN 0.223 nan 8.150 nan 0.000 0.443 18 A N -0.180 122.703 122.820 0.106 0.000 1.898 18 A HA 0.002 4.322 4.320 0.001 0.000 0.216 18 A C 2.015 179.638 177.584 0.064 0.000 1.181 18 A CA 1.451 53.521 52.037 0.056 0.000 0.620 18 A CB -0.431 18.569 19.000 0.001 0.000 0.819 18 A HN 0.401 nan 8.150 nan 0.000 0.442 19 I N -1.422 119.191 120.570 0.071 0.000 2.226 19 I HA -0.218 3.952 4.170 0.001 0.000 0.245 19 I C 2.416 178.650 176.117 0.195 0.000 1.100 19 I CA 1.576 62.930 61.300 0.090 0.000 1.374 19 I CB -1.430 36.590 38.000 0.033 0.000 1.057 19 I HN 0.547 nan 8.210 nan 0.000 0.413 20 Y N 2.208 122.596 120.300 0.148 0.000 2.145 20 Y HA -0.250 4.300 4.550 0.001 0.000 0.286 20 Y C 2.735 178.706 175.900 0.118 0.000 1.145 20 Y CA 1.658 59.854 58.100 0.159 0.000 1.148 20 Y CB -0.364 38.198 38.460 0.171 0.000 0.981 20 Y HN 0.143 nan 8.280 nan 0.000 0.507 21 Q N 0.522 120.322 119.800 0.001 0.000 2.096 21 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 21 Q C 1.842 177.807 176.000 -0.059 0.000 0.982 21 Q CA 1.829 57.583 55.803 -0.083 0.000 0.850 21 Q CB -0.591 28.154 28.738 0.011 0.000 0.901 21 Q HN 0.579 nan 8.270 nan 0.000 0.422 22 D N 0.114 120.510 120.400 -0.007 0.000 2.123 22 D HA -0.124 4.517 4.640 0.001 0.000 0.196 22 D C 2.041 178.361 176.300 0.032 0.000 0.992 22 D CA 0.816 54.827 54.000 0.019 0.000 0.833 22 D CB -0.216 40.599 40.800 0.026 0.000 0.954 22 D HN 0.278 nan 8.370 nan 0.000 0.455 23 I N 0.566 121.138 120.570 0.002 0.000 2.179 23 I HA -0.224 3.946 4.170 0.001 0.000 0.242 23 I C 2.597 178.678 176.117 -0.059 0.000 1.088 23 I CA 0.867 62.169 61.300 0.003 0.000 1.357 23 I CB -0.147 37.885 38.000 0.054 0.000 1.051 23 I HN -0.082 nan 8.210 nan 0.000 0.409 24 R N -0.325 120.058 120.500 -0.194 0.000 2.103 24 R HA -0.244 4.097 4.340 0.001 0.000 0.242 24 R C 2.435 178.704 176.300 -0.051 0.000 1.142 24 R CA 1.638 57.634 56.100 -0.174 0.000 0.960 24 R CB -0.683 29.453 30.300 -0.273 0.000 0.858 24 R HN 0.525 nan 8.270 nan 0.000 0.439 25 H N 0.887 119.902 119.070 -0.092 0.000 2.389 25 H HA -0.060 4.497 4.556 0.001 0.000 0.299 25 H C 1.133 176.431 175.328 -0.049 0.000 1.081 25 H CA 1.408 57.420 56.048 -0.059 0.000 1.345 25 H CB 0.362 30.095 29.762 -0.048 0.000 1.393 25 H HN 0.334 nan 8.280 nan 0.000 0.520 26 E N 0.483 120.695 120.200 0.021 0.000 2.435 26 E HA 0.148 4.499 4.350 0.001 0.000 0.195 26 E C 0.841 177.404 176.600 -0.061 0.000 1.029 26 E CA 0.061 56.450 56.400 -0.018 0.000 0.865 26 E CB 0.303 30.030 29.700 0.046 0.000 0.833 26 E HN 0.343 nan 8.360 nan 0.000 0.510 27 A N 1.640 124.429 122.820 -0.051 0.000 2.520 27 A HA 0.083 4.403 4.320 0.001 0.000 0.235 27 A C 0.470 178.001 177.584 -0.088 0.000 1.065 27 A CA -0.148 51.873 52.037 -0.026 0.000 0.764 27 A CB 0.307 19.315 19.000 0.013 0.000 1.002 27 A HN 0.061 nan 8.150 nan 0.000 0.502 28 S N 0.499 116.150 115.700 -0.081 0.000 2.573 28 S HA 0.261 4.731 4.470 0.001 0.000 0.277 28 S C -0.138 174.250 174.600 -0.353 0.000 1.346 28 S CA 0.194 58.213 58.200 -0.302 0.000 1.034 28 S CB 0.453 63.511 63.200 -0.237 0.000 0.879 28 S HN 0.728 nan 8.310 nan 0.000 0.528 29 D N 0.719 120.698 120.400 -0.702 0.000 2.473 29 D HA 0.522 5.163 4.640 0.001 0.000 0.253 29 D C -1.485 174.333 176.300 -0.803 0.000 1.233 29 D CA -0.325 53.382 54.000 -0.488 0.000 0.908 29 D CB 0.304 40.943 40.800 -0.269 0.000 1.170 29 D HN 0.184 nan 8.370 nan 0.000 0.558 30 F N 2.855 122.523 119.950 -0.470 0.000 2.579 30 F HA 0.576 5.103 4.527 0.001 0.000 0.324 30 F C -1.678 174.087 175.800 -0.058 0.000 1.058 30 F CA -1.976 55.772 58.000 -0.421 0.000 0.944 30 F CB 1.409 39.928 39.000 -0.801 0.000 1.245 30 F HN 0.107 nan 8.300 nan 0.000 0.477 31 P HA 0.120 nan 4.420 nan 0.000 0.271 31 P C -0.795 176.676 177.300 0.286 0.000 1.216 31 P CA -0.152 63.074 63.100 0.210 0.000 0.776 31 P CB 0.738 32.524 31.700 0.142 0.000 0.881 32 C N 3.336 122.773 119.300 0.228 0.000 3.163 32 C HA 0.299 4.759 4.460 0.001 0.000 0.228 32 C C 2.064 177.113 174.990 0.099 0.000 1.593 32 C CA -0.444 58.690 59.018 0.193 0.000 1.489 32 C CB -1.404 26.444 27.740 0.180 0.000 2.294 32 C HN 0.739 nan 8.230 nan 0.000 0.508 33 R N 0.845 121.395 120.500 0.083 0.000 2.075 33 R HA -0.082 4.259 4.340 0.001 0.000 0.232 33 R C 1.700 177.992 176.300 -0.015 0.000 1.126 33 R CA 1.699 57.819 56.100 0.034 0.000 0.963 33 R CB -0.019 30.305 30.300 0.039 0.000 0.858 33 R HN 0.468 nan 8.270 nan 0.000 0.435 34 V N 1.230 121.140 119.914 -0.007 0.000 2.343 34 V HA -0.217 3.904 4.120 0.001 0.000 0.247 34 V C 2.535 178.447 176.094 -0.303 0.000 1.051 34 V CA 1.891 64.141 62.300 -0.083 0.000 1.036 34 V CB -0.821 31.017 31.823 0.025 0.000 0.654 34 V HN 0.531 nan 8.190 nan 0.000 0.451 35 A N -0.537 122.135 122.820 -0.248 0.000 1.978 35 A HA -0.201 4.120 4.320 0.001 0.000 0.220 35 A C 2.155 179.569 177.584 -0.284 0.000 1.170 35 A CA 1.589 53.384 52.037 -0.403 0.000 0.636 35 A CB -0.320 18.688 19.000 0.013 0.000 0.810 35 A HN 0.422 nan 8.150 nan 0.000 0.448 36 K N -0.403 119.910 120.400 -0.145 0.000 2.426 36 K HA 0.231 4.551 4.320 0.001 0.000 0.193 36 K C 0.188 176.729 176.600 -0.098 0.000 1.028 36 K CA -0.081 56.154 56.287 -0.088 0.000 1.047 36 K CB -0.324 32.159 32.500 -0.029 0.000 0.821 36 K HN 0.481 nan 8.250 nan 0.000 0.513 37 L N 2.663 123.804 121.223 -0.138 0.000 2.540 37 L HA -0.025 4.316 4.340 0.001 0.000 0.276 37 L C -1.204 175.610 176.870 -0.094 0.000 1.212 37 L CA -1.014 53.763 54.840 -0.105 0.000 0.893 37 L CB 0.079 42.070 42.059 -0.114 0.000 1.138 37 L HN -0.107 nan 8.230 nan 0.000 0.491 38 P HA -0.240 nan 4.420 nan 0.000 0.218 38 P C 1.172 178.448 177.300 -0.040 0.000 1.152 38 P CA 1.464 64.540 63.100 -0.040 0.000 0.857 38 P CB 0.048 31.734 31.700 -0.024 0.000 0.787 39 K N -1.553 118.820 120.400 -0.044 0.000 2.442 39 K HA -0.029 4.292 4.320 0.001 0.000 0.198 39 K C 1.031 177.608 176.600 -0.037 0.000 1.042 39 K CA 1.152 57.421 56.287 -0.030 0.000 0.958 39 K CB -0.480 32.007 32.500 -0.021 0.000 0.766 39 K HN 0.056 nan 8.250 nan 0.000 0.474 40 N N 1.364 120.008 118.700 -0.093 0.000 2.230 40 N HA 0.007 4.748 4.740 0.001 0.000 0.202 40 N C 0.846 176.322 175.510 -0.057 0.000 1.119 40 N CA 0.208 53.188 53.050 -0.116 0.000 0.851 40 N CB 0.583 38.812 38.487 -0.430 0.000 0.990 40 N HN 0.330 nan 8.380 nan 0.000 0.497 41 K N 1.800 122.176 120.400 -0.039 0.000 2.113 41 K HA -0.138 4.183 4.320 0.001 0.000 0.208 41 K C 1.359 177.965 176.600 0.011 0.000 1.047 41 K CA 1.439 57.717 56.287 -0.015 0.000 0.928 41 K CB 0.118 32.610 32.500 -0.012 0.000 0.716 41 K HN 0.191 nan 8.250 nan 0.000 0.446 42 N N 0.237 118.953 118.700 0.025 0.000 2.461 42 N HA -0.103 4.638 4.740 0.001 0.000 0.188 42 N C 0.837 176.385 175.510 0.063 0.000 1.134 42 N CA 0.623 53.694 53.050 0.035 0.000 0.878 42 N CB 0.024 38.532 38.487 0.036 0.000 0.972 42 N HN 0.197 nan 8.380 nan 0.000 0.456 43 R N -0.498 120.066 120.500 0.107 0.000 2.317 43 R HA 0.227 4.567 4.340 0.001 0.000 0.208 43 R C -0.390 176.008 176.300 0.163 0.000 0.914 43 R CA -0.101 56.105 56.100 0.175 0.000 1.060 43 R CB 0.149 30.634 30.300 0.309 0.000 1.015 43 R HN 0.172 nan 8.270 nan 0.000 0.498 44 N N 0.569 119.334 118.700 0.108 0.000 2.362 44 N HA 0.118 4.859 4.740 0.001 0.000 0.298 44 N C 0.143 175.639 175.510 -0.023 0.000 1.048 44 N CA -0.208 52.888 53.050 0.076 0.000 0.858 44 N CB 2.092 40.633 38.487 0.090 0.000 1.218 44 N HN 0.015 nan 8.380 nan 0.000 0.488 45 R N 1.643 122.087 120.500 -0.093 0.000 2.090 45 R HA 0.074 4.414 4.340 0.001 0.000 0.219 45 R C -0.375 175.678 176.300 -0.413 0.000 1.100 45 R CA 1.084 56.995 56.100 -0.314 0.000 0.991 45 R CB 0.244 30.268 30.300 -0.460 0.000 0.893 45 R HN 0.490 nan 8.270 nan 0.000 0.443 46 Y N -0.229 120.081 120.300 0.017 0.000 2.350 46 Y HA 0.342 4.893 4.550 0.002 0.000 0.338 46 Y C 0.768 176.679 175.900 0.018 0.000 0.961 46 Y CA -1.010 57.098 58.100 0.014 0.000 1.100 46 Y CB 1.635 40.100 38.460 0.008 0.000 1.179 46 Y HN -0.137 nan 8.280 nan 0.000 0.454 47 R N 1.184 121.784 120.500 0.166 0.000 2.127 47 R HA -0.157 4.184 4.340 0.001 0.000 0.238 47 R C 0.754 177.110 176.300 0.093 0.000 1.134 47 R CA 2.095 58.255 56.100 0.099 0.000 0.975 47 R CB 0.047 30.393 30.300 0.075 0.000 0.865 47 R HN 0.886 nan 8.270 nan 0.000 0.447 48 D N -0.784 119.678 120.400 0.103 0.000 2.328 48 D HA -0.005 4.636 4.640 0.001 0.000 0.221 48 D C -0.311 176.020 176.300 0.051 0.000 1.072 48 D CA 0.044 54.082 54.000 0.064 0.000 0.850 48 D CB 0.453 41.277 40.800 0.041 0.000 0.922 48 D HN -0.036 nan 8.370 nan 0.000 0.516 49 V N 0.885 120.849 119.914 0.084 0.000 2.340 49 V HA 0.382 4.503 4.120 0.001 0.000 0.277 49 V C -0.442 175.686 176.094 0.057 0.000 1.017 49 V CA -0.583 61.750 62.300 0.055 0.000 0.820 49 V CB 1.168 33.041 31.823 0.084 0.000 1.028 49 V HN 0.052 nan 8.190 nan 0.000 0.436 50 S N 5.941 121.645 115.700 0.007 0.000 2.568 50 S HA 0.713 5.183 4.470 0.001 0.000 0.293 50 S C -2.888 171.668 174.600 -0.073 0.000 1.089 50 S CA -1.267 56.950 58.200 0.028 0.000 0.945 50 S CB 2.714 65.951 63.200 0.062 0.000 1.077 50 S HN 0.527 nan 8.310 nan 0.000 0.485 51 P HA 0.350 nan 4.420 nan 0.000 0.279 51 P C -0.916 176.378 177.300 -0.009 0.000 1.239 51 P CA -0.472 62.574 63.100 -0.091 0.000 0.789 51 P CB 0.182 31.882 31.700 0.001 0.000 0.933 52 F N 1.478 121.447 119.950 0.033 0.000 2.553 52 F HA 0.004 4.532 4.527 0.001 0.000 0.356 52 F C 1.915 177.695 175.800 -0.033 0.000 1.142 52 F CA 0.309 58.321 58.000 0.021 0.000 1.322 52 F CB -0.423 38.545 39.000 -0.053 0.000 1.126 52 F HN 0.322 nan 8.300 nan 0.000 0.599 53 D N 0.420 120.964 120.400 0.240 0.000 2.123 53 D HA -0.230 4.411 4.640 0.001 0.000 0.196 53 D C 2.026 178.381 176.300 0.091 0.000 0.992 53 D CA 2.178 56.266 54.000 0.147 0.000 0.833 53 D CB -0.433 40.452 40.800 0.141 0.000 0.954 53 D HN 0.800 nan 8.370 nan 0.000 0.455 54 H N -0.084 119.018 119.070 0.053 0.000 2.462 54 H HA 0.062 4.619 4.556 0.001 0.000 0.292 54 H C 1.429 176.779 175.328 0.036 0.000 1.049 54 H CA 1.686 57.721 56.048 -0.022 0.000 1.334 54 H CB -0.171 29.475 29.762 -0.193 0.000 1.404 54 H HN 0.039 nan 8.280 nan 0.000 0.544 55 S N 0.441 115.885 115.700 -0.427 0.000 2.593 55 S HA 0.145 4.616 4.470 0.001 0.000 0.236 55 S C 0.699 175.278 174.600 -0.035 0.000 0.991 55 S CA -0.826 57.288 58.200 -0.143 0.000 0.963 55 S CB -0.108 63.036 63.200 -0.094 0.000 0.865 55 S HN 0.622 nan 8.310 nan 0.000 0.488 56 R N 1.231 121.717 120.500 -0.022 0.000 2.594 56 R HA 0.343 4.683 4.340 0.001 0.000 0.272 56 R C -0.325 175.965 176.300 -0.016 0.000 1.074 56 R CA -0.559 55.535 56.100 -0.009 0.000 1.105 56 R CB 0.201 30.523 30.300 0.037 0.000 1.008 56 R HN 0.117 nan 8.270 nan 0.000 0.472 57 I N 2.643 123.178 120.570 -0.058 0.000 2.441 57 I HA 0.135 4.306 4.170 0.001 0.000 0.287 57 I C 0.370 176.450 176.117 -0.062 0.000 1.049 57 I CA -0.249 61.014 61.300 -0.063 0.000 1.381 57 I CB 1.001 38.935 38.000 -0.109 0.000 1.409 57 I HN 0.643 nan 8.210 nan 0.000 0.523 58 K N 5.617 126.016 120.400 -0.003 0.000 2.185 58 K HA 0.427 4.748 4.320 0.001 0.000 0.269 58 K C -0.691 175.937 176.600 0.046 0.000 0.987 58 K CA -1.038 55.266 56.287 0.028 0.000 0.865 58 K CB 1.682 34.227 32.500 0.075 0.000 1.090 58 K HN 0.199 nan 8.250 nan 0.000 0.450 59 L N 2.766 123.990 121.223 0.001 0.000 2.439 59 L HA 0.051 4.391 4.340 0.001 0.000 0.269 59 L C 0.945 177.904 176.870 0.147 0.000 1.179 59 L CA 0.436 55.272 54.840 -0.008 0.000 0.828 59 L CB -0.023 42.003 42.059 -0.055 0.000 1.106 59 L HN 0.655 nan 8.230 nan 0.000 0.467 60 H N 1.686 120.764 119.070 0.014 0.000 2.770 60 H HA 0.096 4.652 4.556 0.001 0.000 0.315 60 H C -0.048 175.295 175.328 0.025 0.000 1.127 60 H CA -0.342 55.721 56.048 0.026 0.000 1.155 60 H CB 0.163 29.953 29.762 0.048 0.000 1.397 60 H HN 0.548 nan 8.280 nan 0.000 0.538 61 Q N 0.460 120.335 119.800 0.124 0.000 2.274 61 Q HA 0.336 4.677 4.340 0.001 0.000 0.260 61 Q C -0.772 175.259 176.000 0.053 0.000 0.974 61 Q CA -0.944 54.904 55.803 0.076 0.000 0.876 61 Q CB 1.911 30.682 28.738 0.055 0.000 1.297 61 Q HN 0.292 nan 8.270 nan 0.000 0.446 62 E N 1.802 122.028 120.200 0.043 0.000 2.338 62 E HA 0.092 4.442 4.350 0.001 0.000 0.272 62 E C -1.078 175.538 176.600 0.028 0.000 1.029 62 E CA -0.256 56.162 56.400 0.031 0.000 0.872 62 E CB 0.474 30.190 29.700 0.026 0.000 1.015 62 E HN 0.548 nan 8.360 nan 0.000 0.417 63 D N 2.689 123.104 120.400 0.024 0.000 5.167 63 D HA -0.189 4.451 4.640 0.001 0.000 0.237 63 D C -0.798 175.514 176.300 0.020 0.000 1.278 63 D CA 0.593 54.606 54.000 0.022 0.000 1.266 63 D CB -0.644 40.169 40.800 0.021 0.000 0.704 63 D HN 0.608 nan 8.370 nan 0.000 0.350 64 N N 1.298 120.011 118.700 0.021 0.000 2.573 64 N HA -0.183 4.558 4.740 0.001 0.000 0.275 64 N C -0.216 175.295 175.510 0.001 0.000 1.208 64 N CA 1.012 54.074 53.050 0.020 0.000 0.688 64 N CB -0.294 38.199 38.487 0.011 0.000 0.882 64 N HN 0.540 nan 8.380 nan 0.000 0.548 65 D N -0.476 119.942 120.400 0.031 0.000 2.325 65 D HA 0.008 4.648 4.640 0.001 0.000 0.234 65 D C 0.341 176.647 176.300 0.010 0.000 1.122 65 D CA -0.076 53.934 54.000 0.017 0.000 0.850 65 D CB -0.398 40.431 40.800 0.048 0.000 0.921 65 D HN 0.548 nan 8.370 nan 0.000 0.513 66 Y N 1.042 121.281 120.300 -0.101 0.000 2.336 66 Y HA 0.448 4.998 4.550 0.000 0.000 0.335 66 Y C -0.578 175.244 175.900 -0.130 0.000 1.046 66 Y CA -0.943 57.102 58.100 -0.092 0.000 1.198 66 Y CB 0.499 38.921 38.460 -0.063 0.000 1.182 66 Y HN 0.029 nan 8.280 nan 0.000 0.502 67 I N 6.167 126.118 120.570 -1.031 0.000 2.722 67 I HA 0.279 4.450 4.170 0.001 0.000 0.295 67 I C -1.115 174.364 176.117 -1.062 0.000 1.161 67 I CA -0.963 59.825 61.300 -0.854 0.000 1.032 67 I CB 1.663 39.432 38.000 -0.386 0.000 1.244 67 I HN 0.635 nan 8.210 nan 0.000 0.421 68 N N 6.242 124.559 118.700 -0.637 0.000 2.671 68 N HA 0.424 5.165 4.740 0.001 0.000 0.274 68 N C -1.184 174.212 175.510 -0.190 0.000 1.188 68 N CA 0.274 53.151 53.050 -0.290 0.000 1.065 68 N CB 0.036 38.501 38.487 -0.037 0.000 1.415 68 N HN 0.662 nan 8.380 nan 0.000 0.511 69 A N 1.416 124.114 122.820 -0.204 0.000 2.574 69 A HA 0.661 4.982 4.320 0.001 0.000 0.297 69 A C -1.018 176.506 177.584 -0.101 0.000 1.062 69 A CA -0.662 51.294 52.037 -0.135 0.000 0.686 69 A CB 1.177 20.079 19.000 -0.163 0.000 1.285 69 A HN 0.335 nan 8.150 nan 0.000 0.403 70 S N 0.531 116.195 115.700 -0.059 0.000 2.526 70 S HA 0.598 5.069 4.470 0.001 0.000 0.293 70 S C -0.966 173.635 174.600 0.002 0.000 1.092 70 S CA -0.508 57.678 58.200 -0.024 0.000 0.980 70 S CB 1.555 64.748 63.200 -0.012 0.000 1.048 70 S HN 1.031 nan 8.310 nan 0.000 0.483 71 L N 3.920 125.152 121.223 0.016 0.000 2.283 71 L HA 0.509 4.849 4.340 0.001 0.000 0.287 71 L C -0.986 175.871 176.870 -0.022 0.000 1.073 71 L CA 0.019 54.858 54.840 -0.001 0.000 0.822 71 L CB -0.174 41.879 42.059 -0.011 0.000 1.186 71 L HN 0.611 nan 8.230 nan 0.000 0.436 72 I N 5.716 126.249 120.570 -0.062 0.000 2.297 72 I HA 0.251 4.421 4.170 0.001 0.000 0.291 72 I C 0.064 175.940 176.117 -0.401 0.000 1.033 72 I CA -0.454 60.697 61.300 -0.249 0.000 1.253 72 I CB 0.704 38.722 38.000 0.029 0.000 1.396 72 I HN 0.592 nan 8.210 nan 0.000 0.476 73 K N 7.707 127.561 120.400 -0.911 0.000 2.334 73 K HA 0.409 4.729 4.320 0.001 0.000 0.265 73 K C -0.719 175.618 176.600 -0.439 0.000 1.039 73 K CA -0.703 55.267 56.287 -0.528 0.000 0.920 73 K CB 0.742 33.026 32.500 -0.360 0.000 1.160 73 K HN 0.456 nan 8.250 nan 0.000 0.451 74 M N 3.971 123.447 119.600 -0.206 0.000 2.206 74 M HA 0.079 4.559 4.480 0.001 0.000 0.353 74 M C 0.928 177.199 176.300 -0.049 0.000 1.242 74 M CA 0.096 55.354 55.300 -0.070 0.000 1.179 74 M CB 0.495 33.110 32.600 0.026 0.000 1.374 74 M HN 0.716 nan 8.290 nan 0.000 0.427 75 E N 2.671 122.862 120.200 -0.014 0.000 2.033 75 E HA -0.242 4.109 4.350 0.001 0.000 0.199 75 E C 1.499 178.096 176.600 -0.005 0.000 1.011 75 E CA 1.961 58.359 56.400 -0.002 0.000 0.815 75 E CB 0.260 29.982 29.700 0.036 0.000 0.755 75 E HN 0.758 nan 8.360 nan 0.000 0.451 76 E N -0.470 119.738 120.200 0.012 0.000 2.051 76 E HA -0.189 4.162 4.350 0.001 0.000 0.192 76 E C 1.862 178.457 176.600 -0.008 0.000 0.991 76 E CA 0.988 57.392 56.400 0.006 0.000 0.799 76 E CB -0.154 29.558 29.700 0.019 0.000 0.748 76 E HN 0.341 nan 8.360 nan 0.000 0.449 77 A N 0.194 123.009 122.820 -0.009 0.000 2.119 77 A HA -0.099 4.221 4.320 0.001 0.000 0.217 77 A C 0.785 178.336 177.584 -0.055 0.000 1.153 77 A CA 0.656 52.679 52.037 -0.024 0.000 0.692 77 A CB 0.055 19.052 19.000 -0.006 0.000 0.799 77 A HN 0.346 nan 8.150 nan 0.000 0.458 78 Q N -1.704 118.058 119.800 -0.063 0.000 2.468 78 Q HA -0.194 4.147 4.340 0.001 0.000 0.289 78 Q C -0.037 175.879 176.000 -0.140 0.000 1.299 78 Q CA 1.426 57.176 55.803 -0.088 0.000 0.838 78 Q CB -1.456 27.238 28.738 -0.073 0.000 1.195 78 Q HN 0.852 nan 8.270 nan 0.000 0.456 79 R N -0.663 119.728 120.500 -0.181 0.000 2.686 79 R HA 0.658 4.998 4.340 0.001 0.000 0.286 79 R C -0.881 175.163 176.300 -0.427 0.000 0.969 79 R CA -0.283 55.615 56.100 -0.337 0.000 0.898 79 R CB 1.551 31.625 30.300 -0.377 0.000 1.183 79 R HN 0.029 nan 8.270 nan 0.000 0.456 80 S N 1.785 117.159 115.700 -0.543 0.000 2.542 80 S HA 0.617 5.087 4.470 0.001 0.000 0.293 80 S C -1.758 172.494 174.600 -0.578 0.000 1.089 80 S CA -0.513 57.425 58.200 -0.437 0.000 0.961 80 S CB 1.056 64.109 63.200 -0.244 0.000 1.062 80 S HN 0.441 nan 8.310 nan 0.000 0.483 81 Y N 0.480 120.725 120.300 -0.091 0.000 2.524 81 Y HA 0.566 5.117 4.550 0.001 0.000 0.347 81 Y C -0.373 175.489 175.900 -0.064 0.000 1.005 81 Y CA -0.905 57.163 58.100 -0.053 0.000 1.025 81 Y CB 1.024 39.479 38.460 -0.009 0.000 1.275 81 Y HN 0.445 nan 8.280 nan 0.000 0.460 82 I N 4.312 124.937 120.570 0.092 0.000 2.328 82 I HA 0.274 4.445 4.170 0.001 0.000 0.287 82 I C -0.874 175.260 176.117 0.028 0.000 1.012 82 I CA -0.353 60.958 61.300 0.018 0.000 1.195 82 I CB 0.588 38.554 38.000 -0.056 0.000 1.350 82 I HN 0.359 nan 8.210 nan 0.000 0.464 83 L N 5.907 127.146 121.223 0.026 0.000 2.289 83 L HA 0.527 4.868 4.340 0.001 0.000 0.285 83 L C 0.154 177.024 176.870 -0.001 0.000 1.049 83 L CA -0.061 54.790 54.840 0.019 0.000 0.804 83 L CB 1.541 43.609 42.059 0.015 0.000 1.195 83 L HN 0.529 nan 8.230 nan 0.000 0.428 84 T N 1.580 116.149 114.554 0.025 0.000 2.841 84 T HA 0.330 4.681 4.350 0.001 0.000 0.296 84 T C -0.815 173.909 174.700 0.040 0.000 1.166 84 T CA -0.614 61.490 62.100 0.007 0.000 1.007 84 T CB 1.957 70.817 68.868 -0.014 0.000 1.253 84 T HN 0.694 nan 8.240 nan 0.000 0.511 85 Q N 1.155 120.953 119.800 -0.002 0.000 2.382 85 Q HA 0.569 4.909 4.340 0.001 0.000 0.229 85 Q C 0.542 176.464 176.000 -0.129 0.000 1.006 85 Q CA -0.809 54.996 55.803 0.004 0.000 0.916 85 Q CB 0.231 28.969 28.738 0.001 0.000 1.235 85 Q HN 0.756 nan 8.270 nan 0.000 0.512 86 G N 1.891 110.621 108.800 -0.115 0.000 2.340 86 G HA2 0.284 4.245 3.960 0.001 0.000 0.245 86 G HA3 0.284 4.245 3.960 0.001 0.000 0.245 86 G C -2.364 172.298 174.900 -0.396 0.000 1.294 86 G CA -0.965 43.910 45.100 -0.374 0.000 0.896 86 G HN 0.477 nan 8.290 nan 0.000 0.522 87 P HA 0.052 nan 4.420 nan 0.000 0.266 87 P C 0.057 177.220 177.300 -0.228 0.000 1.193 87 P CA 0.119 62.933 63.100 -0.477 0.000 0.770 87 P CB 0.640 31.873 31.700 -0.778 0.000 0.836 88 L N 5.309 126.440 121.223 -0.153 0.000 2.387 88 L HA 0.336 4.677 4.340 0.001 0.000 0.266 88 L C -1.207 175.627 176.870 -0.060 0.000 1.059 88 L CA -2.040 52.745 54.840 -0.091 0.000 0.801 88 L CB 0.819 42.837 42.059 -0.068 0.000 1.223 88 L HN 0.277 nan 8.230 nan 0.000 0.456 89 P HA -0.139 nan 4.420 nan 0.000 0.216 89 P C 0.497 177.791 177.300 -0.009 0.000 1.150 89 P CA 1.343 64.438 63.100 -0.009 0.000 0.843 89 P CB 0.143 31.837 31.700 -0.010 0.000 0.787 90 N N -2.092 116.592 118.700 -0.028 0.000 2.280 90 N HA 0.017 4.758 4.740 0.001 0.000 0.192 90 N C 0.876 176.295 175.510 -0.151 0.000 1.109 90 N CA 0.915 53.937 53.050 -0.047 0.000 0.855 90 N CB -0.116 38.366 38.487 -0.007 0.000 0.974 90 N HN 0.276 nan 8.380 nan 0.000 0.482 91 T N -3.889 110.580 114.554 -0.141 0.000 3.132 91 T HA 0.171 4.521 4.350 0.001 0.000 0.274 91 T C 1.713 176.281 174.700 -0.219 0.000 1.011 91 T CA -0.296 61.674 62.100 -0.216 0.000 0.899 91 T CB -0.759 68.123 68.868 0.023 0.000 1.089 91 T HN 0.013 nan 8.240 nan 0.000 0.543 92 C N 1.435 120.631 119.300 -0.174 0.000 2.440 92 C HA 0.181 4.642 4.460 0.001 0.000 0.278 92 C C 3.045 177.821 174.990 -0.358 0.000 1.295 92 C CA 0.872 59.778 59.018 -0.187 0.000 1.738 92 C CB -1.296 26.500 27.740 0.094 0.000 1.987 92 C HN 0.777 nan 8.230 nan 0.000 0.492 93 G N -0.415 108.209 108.800 -0.293 0.000 2.402 93 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 93 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 93 G C 1.115 175.969 174.900 -0.078 0.000 1.162 93 G CA 0.830 45.799 45.100 -0.219 0.000 0.777 93 G HN 0.733 nan 8.290 nan 0.000 0.539 94 H N -1.150 117.891 119.070 -0.048 0.000 2.353 94 H HA -0.056 4.500 4.556 0.000 0.000 0.300 94 H C 2.219 177.473 175.328 -0.123 0.000 1.090 94 H CA 1.098 57.107 56.048 -0.064 0.000 1.327 94 H CB -0.167 29.557 29.762 -0.064 0.000 1.383 94 H HN 0.371 nan 8.280 nan 0.000 0.508 95 F N 0.448 120.261 119.950 -0.228 0.000 2.095 95 F HA -0.253 4.274 4.527 0.000 0.000 0.298 95 F C 1.579 177.110 175.800 -0.448 0.000 1.104 95 F CA 1.469 59.196 58.000 -0.454 0.000 1.232 95 F CB -0.370 38.178 39.000 -0.753 0.000 0.987 95 F HN 0.116 nan 8.300 nan 0.000 0.475 96 W N 0.723 121.967 121.300 -0.094 0.000 2.467 96 W HA -0.034 4.626 4.660 0.000 0.000 0.275 96 W C 2.517 178.999 176.519 -0.062 0.000 1.239 96 W CA 0.945 58.228 57.345 -0.103 0.000 1.266 96 W CB -0.466 28.924 29.460 -0.116 0.000 1.112 96 W HN 0.119 nan 8.180 nan 0.000 0.576 97 E N 0.896 121.166 120.200 0.116 0.000 2.077 97 E HA -0.302 4.049 4.350 0.001 0.000 0.193 97 E C 2.122 178.739 176.600 0.028 0.000 0.989 97 E CA 1.700 58.158 56.400 0.097 0.000 0.800 97 E CB -0.319 29.419 29.700 0.064 0.000 0.746 97 E HN 0.318 nan 8.360 nan 0.000 0.452 98 M N 0.221 119.751 119.600 -0.116 0.000 2.117 98 M HA -0.149 4.332 4.480 0.001 0.000 0.262 98 M C 2.075 178.255 176.300 -0.199 0.000 1.065 98 M CA 1.325 56.499 55.300 -0.210 0.000 1.114 98 M CB 0.040 32.448 32.600 -0.321 0.000 1.361 98 M HN 0.056 nan 8.290 nan 0.000 0.408 99 V N 0.155 119.928 119.914 -0.236 0.000 2.332 99 V HA -0.316 3.804 4.120 0.001 0.000 0.248 99 V C 2.158 178.267 176.094 0.025 0.000 1.055 99 V CA 2.255 64.476 62.300 -0.131 0.000 1.038 99 V CB -1.108 30.706 31.823 -0.015 0.000 0.651 99 V HN 0.778 nan 8.190 nan 0.000 0.450 100 W N 1.194 122.484 121.300 -0.017 0.000 2.354 100 W HA -0.164 4.497 4.660 0.003 0.000 0.315 100 W C 2.337 178.823 176.519 -0.055 0.000 1.206 100 W CA 2.079 59.424 57.345 0.001 0.000 1.290 100 W CB -0.191 29.285 29.460 0.028 0.000 1.152 100 W HN 0.362 nan 8.180 nan 0.000 0.489 101 E N -0.294 119.951 120.200 0.075 0.000 2.150 101 E HA -0.229 4.122 4.350 0.001 0.000 0.193 101 E C 1.984 178.474 176.600 -0.183 0.000 0.985 101 E CA 0.966 57.294 56.400 -0.120 0.000 0.814 101 E CB -0.228 29.199 29.700 -0.455 0.000 0.752 101 E HN 0.190 nan 8.360 nan 0.000 0.466 102 Q N 0.264 119.962 119.800 -0.169 0.000 2.444 102 Q HA 0.033 4.374 4.340 0.001 0.000 0.206 102 Q C 0.049 175.972 176.000 -0.129 0.000 0.948 102 Q CA 0.316 56.039 55.803 -0.134 0.000 0.946 102 Q CB 0.341 28.998 28.738 -0.135 0.000 1.027 102 Q HN 0.214 nan 8.270 nan 0.000 0.513 103 K N 0.145 120.434 120.400 -0.185 0.000 3.230 103 K HA -0.100 4.221 4.320 0.001 0.000 0.285 103 K C -0.536 175.994 176.600 -0.117 0.000 1.196 103 K CA 0.356 56.525 56.287 -0.197 0.000 0.838 103 K CB -1.963 30.448 32.500 -0.147 0.000 1.262 103 K HN 0.086 nan 8.250 nan 0.000 0.492 104 S N 0.301 115.937 115.700 -0.107 0.000 2.572 104 S HA 0.145 4.615 4.470 0.001 0.000 0.279 104 S C 1.240 175.795 174.600 -0.075 0.000 1.341 104 S CA -0.281 57.876 58.200 -0.072 0.000 1.043 104 S CB 1.664 64.820 63.200 -0.072 0.000 0.887 104 S HN 0.426 nan 8.310 nan 0.000 0.516 105 R N 1.704 122.134 120.500 -0.116 0.000 2.195 105 R HA 0.266 4.607 4.340 0.001 0.000 0.197 105 R C 0.677 176.946 176.300 -0.050 0.000 0.990 105 R CA 0.765 56.737 56.100 -0.214 0.000 1.048 105 R CB -0.163 29.747 30.300 -0.651 0.000 0.997 105 R HN 0.685 nan 8.270 nan 0.000 0.502 106 G N -0.391 108.414 108.800 0.008 0.000 2.519 106 G HA2 0.575 4.535 3.960 0.001 0.000 0.307 106 G HA3 0.575 4.535 3.960 0.001 0.000 0.307 106 G C -1.715 173.267 174.900 0.136 0.000 1.266 106 G CA -0.520 44.655 45.100 0.124 0.000 0.970 106 G HN 0.012 nan 8.290 nan 0.000 0.481 107 V N 1.048 121.097 119.914 0.225 0.000 2.487 107 V HA 0.483 4.603 4.120 0.001 0.000 0.298 107 V C -0.414 175.754 176.094 0.123 0.000 1.028 107 V CA -0.692 61.744 62.300 0.226 0.000 0.860 107 V CB 1.739 33.837 31.823 0.458 0.000 0.991 107 V HN 0.540 nan 8.190 nan 0.000 0.427 108 V N 6.244 126.158 119.914 0.001 0.000 2.334 108 V HA 0.480 4.601 4.120 0.001 0.000 0.281 108 V C -0.107 175.837 176.094 -0.251 0.000 1.016 108 V CA -0.311 61.909 62.300 -0.134 0.000 0.832 108 V CB 1.470 33.033 31.823 -0.432 0.000 0.999 108 V HN 0.908 nan 8.190 nan 0.000 0.439 109 M N 6.230 125.652 119.600 -0.296 0.000 2.167 109 M HA 0.521 5.001 4.480 0.001 0.000 0.333 109 M C -0.659 175.504 176.300 -0.229 0.000 1.030 109 M CA -0.406 54.574 55.300 -0.534 0.000 0.963 109 M CB 1.182 33.441 32.600 -0.568 0.000 1.589 109 M HN 0.559 nan 8.290 nan 0.000 0.431 110 L N 4.311 125.382 121.223 -0.253 0.000 2.818 110 L HA 0.334 4.674 4.340 0.001 0.000 0.243 110 L C -0.403 176.478 176.870 0.018 0.000 1.185 110 L CA -0.350 54.465 54.840 -0.042 0.000 0.988 110 L CB -0.704 41.283 42.059 -0.119 0.000 1.292 110 L HN 0.755 nan 8.230 nan 0.000 0.519 111 N N -1.321 117.407 118.700 0.048 0.000 2.455 111 N HA 0.564 5.305 4.740 0.001 0.000 0.278 111 N C -0.635 175.050 175.510 0.291 0.000 1.291 111 N CA -1.010 52.114 53.050 0.122 0.000 0.780 111 N CB 1.252 39.782 38.487 0.071 0.000 1.520 111 N HN -0.125 nan 8.380 nan 0.000 0.486 112 R N -0.041 120.613 120.500 0.257 0.000 2.532 112 R HA 0.375 4.715 4.340 0.001 0.000 0.272 112 R C 0.717 177.166 176.300 0.248 0.000 1.032 112 R CA -0.797 55.488 56.100 0.308 0.000 1.089 112 R CB 1.237 31.645 30.300 0.179 0.000 1.098 112 R HN 0.450 nan 8.270 nan 0.000 0.526 113 V N 1.480 121.553 119.914 0.265 0.000 2.392 113 V HA -0.165 3.956 4.120 0.001 0.000 0.249 113 V C 0.968 177.130 176.094 0.113 0.000 1.059 113 V CA 1.581 63.992 62.300 0.185 0.000 1.051 113 V CB -0.275 31.627 31.823 0.132 0.000 0.658 113 V HN 0.641 nan 8.190 nan 0.000 0.455 114 M N 0.118 119.776 119.600 0.096 0.000 2.243 114 M HA 0.466 4.947 4.480 0.001 0.000 0.324 114 M C -1.101 175.234 176.300 0.057 0.000 1.031 114 M CA -0.138 55.200 55.300 0.062 0.000 0.949 114 M CB 1.722 34.347 32.600 0.042 0.000 1.615 114 M HN 0.149 nan 8.290 nan 0.000 0.430 115 E N 3.360 123.583 120.200 0.039 0.000 2.340 115 E HA 0.357 4.707 4.350 0.001 0.000 0.273 115 E C -0.975 175.616 176.600 -0.015 0.000 0.891 115 E CA -0.867 55.540 56.400 0.012 0.000 0.757 115 E CB 1.956 31.658 29.700 0.003 0.000 1.231 115 E HN 0.714 nan 8.360 nan 0.000 0.439 116 K N 0.739 121.118 120.400 -0.036 0.000 3.016 116 K HA -0.279 4.041 4.320 0.001 0.000 0.262 116 K C 0.661 177.274 176.600 0.020 0.000 1.043 116 K CA 0.669 56.940 56.287 -0.027 0.000 0.761 116 K CB -1.498 30.940 32.500 -0.103 0.000 1.230 116 K HN 1.055 nan 8.250 nan 0.000 0.485 117 G N -1.072 107.744 108.800 0.026 0.000 2.175 117 G HA2 -0.355 3.605 3.960 0.001 0.000 0.265 117 G HA3 -0.355 3.605 3.960 0.001 0.000 0.265 117 G C -0.014 174.902 174.900 0.027 0.000 0.979 117 G CA 0.608 45.726 45.100 0.030 0.000 0.663 117 G HN 0.407 nan 8.290 nan 0.000 0.533 118 S N -0.655 115.061 115.700 0.026 0.000 2.566 118 S HA 0.709 5.180 4.470 0.001 0.000 0.298 118 S C 0.163 174.781 174.600 0.030 0.000 1.083 118 S CA -0.826 57.391 58.200 0.028 0.000 0.978 118 S CB 1.785 65.005 63.200 0.033 0.000 1.073 118 S HN 0.403 nan 8.310 nan 0.000 0.491 119 L N 2.950 124.188 121.223 0.026 0.000 2.410 119 L HA 0.280 4.621 4.340 0.001 0.000 0.273 119 L C 0.994 177.885 176.870 0.035 0.000 1.144 119 L CA -0.213 54.643 54.840 0.027 0.000 0.863 119 L CB 0.343 42.408 42.059 0.011 0.000 1.140 119 L HN 0.563 nan 8.230 nan 0.000 0.463 120 K N 2.136 122.571 120.400 0.058 0.000 2.354 120 K HA 0.190 4.510 4.320 0.001 0.000 0.194 120 K C 0.055 176.697 176.600 0.070 0.000 1.045 120 K CA 0.286 56.620 56.287 0.077 0.000 1.026 120 K CB 0.264 32.824 32.500 0.100 0.000 0.866 120 K HN 0.813 nan 8.250 nan 0.000 0.530 121 C N -2.545 116.797 119.300 0.071 0.000 3.275 121 C HA 0.778 5.238 4.460 0.001 0.000 0.340 121 C C -0.497 174.532 174.990 0.064 0.000 1.366 121 C CA -1.443 57.606 59.018 0.051 0.000 1.227 121 C CB 0.627 28.417 27.740 0.083 0.000 1.512 121 C HN 0.257 nan 8.230 nan 0.000 0.461 122 A N 0.823 123.671 122.820 0.046 0.000 2.366 122 A HA 0.551 4.872 4.320 0.001 0.000 0.249 122 A C 0.266 177.901 177.584 0.085 0.000 1.084 122 A CA 0.156 52.222 52.037 0.050 0.000 0.794 122 A CB 0.201 19.223 19.000 0.036 0.000 1.034 122 A HN 1.239 nan 8.150 nan 0.000 0.491 123 Q N 1.148 120.918 119.800 -0.051 0.000 2.513 123 Q HA 0.233 4.573 4.340 0.001 0.000 0.227 123 Q C -0.229 175.676 176.000 -0.160 0.000 1.257 123 Q CA 0.394 56.021 55.803 -0.293 0.000 0.915 123 Q CB -0.543 27.989 28.738 -0.343 0.000 1.507 123 Q HN 0.708 nan 8.270 nan 0.000 0.543 124 Y N 1.475 121.775 120.300 -0.001 0.000 2.466 124 Y HA 0.330 4.880 4.550 0.001 0.000 0.272 124 Y C -0.520 175.738 175.900 0.596 0.000 1.169 124 Y CA -1.150 57.112 58.100 0.271 0.000 1.285 124 Y CB -0.342 38.159 38.460 0.068 0.000 1.078 124 Y HN 0.410 nan 8.280 nan 0.000 0.523 125 W N 0.124 121.375 121.300 -0.081 0.000 2.882 125 W HA 0.808 5.469 4.660 0.001 0.000 0.345 125 W C -3.217 173.257 176.519 -0.076 0.000 1.125 125 W CA -3.244 54.077 57.345 -0.040 0.000 1.167 125 W CB 0.642 29.943 29.460 -0.266 0.000 1.431 125 W HN -0.363 nan 8.180 nan 0.000 0.543 126 P HA 0.127 nan 4.420 nan 0.000 0.276 126 P C -0.077 177.160 177.300 -0.106 0.000 1.230 126 P CA 0.071 63.102 63.100 -0.114 0.000 0.776 126 P CB 1.330 33.008 31.700 -0.038 0.000 0.888 127 Q N 1.029 120.721 119.800 -0.180 0.000 2.408 127 Q HA 0.087 4.428 4.340 0.001 0.000 0.205 127 Q C 0.070 176.062 176.000 -0.013 0.000 0.919 127 Q CA 0.773 56.522 55.803 -0.090 0.000 0.932 127 Q CB 0.269 28.914 28.738 -0.155 0.000 1.058 127 Q HN 0.466 nan 8.270 nan 0.000 0.517 128 K N -0.093 120.288 120.400 -0.031 0.000 2.427 128 K HA 0.192 4.512 4.320 0.001 0.000 0.252 128 K C -0.321 176.269 176.600 -0.017 0.000 0.931 128 K CA -0.382 55.894 56.287 -0.018 0.000 0.793 128 K CB 1.880 34.360 32.500 -0.034 0.000 1.211 128 K HN -0.174 nan 8.250 nan 0.000 0.426 129 E N 1.607 121.803 120.200 -0.006 0.000 2.070 129 E HA -0.257 4.094 4.350 0.001 0.000 0.197 129 E C 1.422 178.009 176.600 -0.022 0.000 1.004 129 E CA 1.733 58.127 56.400 -0.009 0.000 0.805 129 E CB 0.158 29.855 29.700 -0.004 0.000 0.744 129 E HN 0.603 nan 8.360 nan 0.000 0.451 130 E N 0.509 120.694 120.200 -0.025 0.000 2.511 130 E HA -0.110 4.241 4.350 0.001 0.000 0.196 130 E C -0.028 176.546 176.600 -0.043 0.000 1.066 130 E CA 0.640 57.022 56.400 -0.031 0.000 0.871 130 E CB 0.152 29.835 29.700 -0.027 0.000 0.863 130 E HN 0.020 nan 8.360 nan 0.000 0.520 131 K N 2.736 123.105 120.400 -0.051 0.000 2.606 131 K HA 0.108 4.428 4.320 0.001 0.000 0.196 131 K C 0.177 176.726 176.600 -0.084 0.000 1.048 131 K CA -0.254 55.992 56.287 -0.068 0.000 1.017 131 K CB 1.039 33.496 32.500 -0.073 0.000 1.413 131 K HN 0.245 nan 8.250 nan 0.000 0.568 132 E N 2.354 122.502 120.200 -0.087 0.000 2.392 132 E HA 0.142 4.493 4.350 0.001 0.000 0.256 132 E C -0.488 176.016 176.600 -0.161 0.000 1.145 132 E CA -0.060 56.276 56.400 -0.107 0.000 0.929 132 E CB 0.910 30.553 29.700 -0.094 0.000 0.998 132 E HN 0.206 nan 8.360 nan 0.000 0.442 133 M N 1.552 121.023 119.600 -0.216 0.000 2.364 133 M HA 0.459 4.940 4.480 0.001 0.000 0.334 133 M C -0.368 175.638 176.300 -0.490 0.000 1.107 133 M CA -0.648 54.421 55.300 -0.386 0.000 0.988 133 M CB 1.679 33.995 32.600 -0.473 0.000 1.673 133 M HN 0.389 nan 8.290 nan 0.000 0.441 134 I N 2.584 122.835 120.570 -0.532 0.000 2.406 134 I HA 0.365 4.536 4.170 0.001 0.000 0.290 134 I C -1.307 174.483 176.117 -0.544 0.000 0.999 134 I CA -0.531 60.521 61.300 -0.414 0.000 1.124 134 I CB 1.551 39.428 38.000 -0.206 0.000 1.289 134 I HN 0.554 nan 8.210 nan 0.000 0.441 135 F N 5.043 124.986 119.950 -0.013 0.000 2.303 135 F HA 0.312 4.839 4.527 0.000 0.000 0.368 135 F C 1.464 177.264 175.800 -0.000 0.000 1.105 135 F CA -0.492 57.517 58.000 0.015 0.000 1.153 135 F CB 0.460 39.503 39.000 0.072 0.000 1.362 135 F HN 0.504 nan 8.300 nan 0.000 0.511 136 E N 1.184 121.437 120.200 0.089 0.000 2.110 136 E HA -0.222 4.129 4.350 0.001 0.000 0.193 136 E C 1.625 178.268 176.600 0.072 0.000 0.988 136 E CA 1.575 58.005 56.400 0.050 0.000 0.804 136 E CB -0.010 29.699 29.700 0.016 0.000 0.745 136 E HN 0.672 nan 8.360 nan 0.000 0.458 137 D N 0.463 120.920 120.400 0.096 0.000 2.149 137 D HA -0.151 4.489 4.640 0.001 0.000 0.198 137 D C 1.760 178.122 176.300 0.102 0.000 0.990 137 D CA 1.861 55.916 54.000 0.092 0.000 0.839 137 D CB -0.629 40.224 40.800 0.088 0.000 0.948 137 D HN 0.235 nan 8.370 nan 0.000 0.460 138 T N -4.271 110.356 114.554 0.121 0.000 3.092 138 T HA 0.150 4.501 4.350 0.001 0.000 0.258 138 T C 0.443 175.174 174.700 0.051 0.000 1.031 138 T CA -0.162 61.997 62.100 0.098 0.000 0.925 138 T CB -0.465 68.472 68.868 0.115 0.000 1.036 138 T HN 0.035 nan 8.240 nan 0.000 0.544 139 N N 0.913 119.646 118.700 0.055 0.000 2.696 139 N HA -0.122 4.619 4.740 0.001 0.000 0.256 139 N C -1.151 174.339 175.510 -0.033 0.000 1.031 139 N CA 0.371 53.422 53.050 0.003 0.000 0.730 139 N CB -1.788 36.682 38.487 -0.029 0.000 0.894 139 N HN 0.704 nan 8.380 nan 0.000 0.544 140 L N -0.245 121.007 121.223 0.048 0.000 2.408 140 L HA 0.480 4.821 4.340 0.001 0.000 0.268 140 L C 0.327 177.243 176.870 0.076 0.000 0.986 140 L CA -0.831 54.028 54.840 0.032 0.000 0.820 140 L CB 2.111 44.234 42.059 0.107 0.000 1.303 140 L HN 0.045 nan 8.230 nan 0.000 0.411 141 K N 2.480 122.869 120.400 -0.018 0.000 2.207 141 K HA 0.701 5.022 4.320 0.001 0.000 0.255 141 K C -1.656 174.909 176.600 -0.059 0.000 0.941 141 K CA -0.677 55.579 56.287 -0.052 0.000 0.825 141 K CB 1.862 34.319 32.500 -0.072 0.000 1.119 141 K HN 0.389 nan 8.250 nan 0.000 0.430 142 L N 2.922 124.086 121.223 -0.099 0.000 2.406 142 L HA 0.458 4.799 4.340 0.001 0.000 0.272 142 L C -1.483 175.317 176.870 -0.115 0.000 0.980 142 L CA 0.112 54.864 54.840 -0.148 0.000 0.831 142 L CB 2.135 44.071 42.059 -0.205 0.000 1.253 142 L HN 0.628 nan 8.230 nan 0.000 0.406 143 T N 5.324 119.826 114.554 -0.087 0.000 2.824 143 T HA 0.447 4.798 4.350 0.001 0.000 0.282 143 T C -0.751 173.933 174.700 -0.026 0.000 0.993 143 T CA -0.392 61.677 62.100 -0.052 0.000 0.967 143 T CB 1.456 70.301 68.868 -0.039 0.000 0.960 143 T HN 0.523 nan 8.240 nan 0.000 0.441 144 L N 4.933 126.155 121.223 -0.002 0.000 2.418 144 L HA 0.267 4.608 4.340 0.001 0.000 0.274 144 L C 0.586 177.465 176.870 0.016 0.000 1.135 144 L CA 0.219 55.077 54.840 0.031 0.000 0.870 144 L CB -0.128 41.968 42.059 0.062 0.000 1.154 144 L HN 0.609 nan 8.230 nan 0.000 0.462 145 I N 2.346 122.926 120.570 0.017 0.000 2.810 145 I HA 0.170 4.340 4.170 0.001 0.000 0.262 145 I C 0.789 176.915 176.117 0.015 0.000 1.131 145 I CA 0.989 62.296 61.300 0.012 0.000 1.453 145 I CB -0.695 37.312 38.000 0.010 0.000 1.161 145 I HN 0.789 nan 8.210 nan 0.000 0.444 146 S N 0.032 115.743 115.700 0.019 0.000 2.587 146 S HA 0.564 5.034 4.470 0.001 0.000 0.269 146 S C -1.010 173.604 174.600 0.023 0.000 1.154 146 S CA -0.777 57.434 58.200 0.018 0.000 0.824 146 S CB 2.993 66.200 63.200 0.011 0.000 1.118 146 S HN 0.186 nan 8.310 nan 0.000 0.462 147 E N 0.051 120.264 120.200 0.022 0.000 2.290 147 E HA 0.476 4.827 4.350 0.001 0.000 0.274 147 E C -2.312 174.291 176.600 0.006 0.000 0.889 147 E CA -0.396 56.020 56.400 0.027 0.000 0.760 147 E CB 1.818 31.551 29.700 0.055 0.000 1.206 147 E HN 0.583 nan 8.360 nan 0.000 0.419 148 D N 4.996 125.390 120.400 -0.010 0.000 2.420 148 D HA 0.296 4.937 4.640 0.001 0.000 0.255 148 D C -0.841 175.408 176.300 -0.085 0.000 1.185 148 D CA -0.406 53.573 54.000 -0.035 0.000 0.904 148 D CB 0.554 41.340 40.800 -0.023 0.000 1.102 148 D HN 0.431 nan 8.370 nan 0.000 0.534 149 I N 3.960 124.480 120.570 -0.083 0.000 2.396 149 I HA 0.155 4.326 4.170 0.001 0.000 0.289 149 I C 1.016 177.024 176.117 -0.182 0.000 1.056 149 I CA -0.177 61.048 61.300 -0.125 0.000 1.365 149 I CB 0.503 38.455 38.000 -0.080 0.000 1.407 149 I HN 0.018 nan 8.210 nan 0.000 0.509 150 K N 3.632 123.851 120.400 -0.303 0.000 2.312 150 K HA 0.458 4.778 4.320 0.001 0.000 0.236 150 K C 0.995 177.442 176.600 -0.254 0.000 1.079 150 K CA -0.689 55.415 56.287 -0.306 0.000 0.900 150 K CB 1.300 33.485 32.500 -0.525 0.000 1.297 150 K HN 0.427 nan 8.250 nan 0.000 0.498 151 S N 0.230 115.810 115.700 -0.200 0.000 2.353 151 S HA -0.165 4.305 4.470 0.001 0.000 0.222 151 S C 1.778 176.116 174.600 -0.435 0.000 1.035 151 S CA 1.683 59.693 58.200 -0.318 0.000 1.025 151 S CB -0.352 62.640 63.200 -0.347 0.000 0.902 151 S HN 0.512 nan 8.310 nan 0.000 0.440 152 Y N 0.497 120.773 120.300 -0.039 0.000 2.444 152 Y HA 0.351 4.901 4.550 0.001 0.000 0.249 152 Y C 0.316 176.123 175.900 -0.154 0.000 1.134 152 Y CA -0.780 57.259 58.100 -0.102 0.000 1.261 152 Y CB 0.333 38.808 38.460 0.025 0.000 1.143 152 Y HN 0.460 nan 8.280 nan 0.000 0.523 153 Y N -3.441 116.846 120.300 -0.021 0.000 2.689 153 Y HA 0.727 5.277 4.550 0.001 0.000 0.333 153 Y C -1.199 174.727 175.900 0.043 0.000 1.208 153 Y CA -1.865 56.225 58.100 -0.017 0.000 1.055 153 Y CB 1.050 39.648 38.460 0.230 0.000 1.304 153 Y HN -0.331 nan 8.280 nan 0.000 0.455 154 T N 2.263 116.869 114.554 0.087 0.000 2.848 154 T HA 0.625 4.976 4.350 0.001 0.000 0.285 154 T C -1.429 173.395 174.700 0.207 0.000 0.995 154 T CA -0.650 61.454 62.100 0.006 0.000 0.970 154 T CB 1.551 70.417 68.868 -0.002 0.000 0.976 154 T HN 0.617 nan 8.240 nan 0.000 0.441 155 V N 4.435 124.403 119.914 0.090 0.000 2.459 155 V HA 0.590 4.710 4.120 0.001 0.000 0.295 155 V C -0.003 176.045 176.094 -0.077 0.000 1.029 155 V CA -0.887 61.384 62.300 -0.048 0.000 0.874 155 V CB 1.595 33.364 31.823 -0.090 0.000 0.985 155 V HN 0.717 nan 8.190 nan 0.000 0.438 156 R N 3.136 123.575 120.500 -0.101 0.000 2.670 156 R HA 0.588 4.929 4.340 0.001 0.000 0.289 156 R C -0.977 175.292 176.300 -0.051 0.000 0.965 156 R CA -0.770 55.311 56.100 -0.031 0.000 0.899 156 R CB 2.353 32.666 30.300 0.021 0.000 1.173 156 R HN 0.675 nan 8.270 nan 0.000 0.456 157 Q N 2.695 122.482 119.800 -0.021 0.000 2.278 157 Q HA 0.436 4.777 4.340 0.001 0.000 0.257 157 Q C -0.806 175.200 176.000 0.011 0.000 0.928 157 Q CA -0.368 55.430 55.803 -0.008 0.000 0.932 157 Q CB 1.588 30.324 28.738 -0.003 0.000 1.221 157 Q HN 0.307 nan 8.270 nan 0.000 0.434 158 L N 1.254 122.488 121.223 0.018 0.000 2.341 158 L HA 0.556 4.896 4.340 0.001 0.000 0.267 158 L C -0.369 176.502 176.870 0.001 0.000 1.009 158 L CA -0.851 53.990 54.840 0.001 0.000 0.819 158 L CB 2.000 44.046 42.059 -0.021 0.000 1.323 158 L HN 0.570 nan 8.230 nan 0.000 0.425 159 E N 2.058 122.249 120.200 -0.015 0.000 2.145 159 E HA 0.450 4.801 4.350 0.001 0.000 0.270 159 E C -1.687 174.909 176.600 -0.007 0.000 0.906 159 E CA -0.806 55.600 56.400 0.010 0.000 0.761 159 E CB 1.854 31.563 29.700 0.015 0.000 1.116 159 E HN 0.398 nan 8.360 nan 0.000 0.408 160 L N 4.397 125.657 121.223 0.062 0.000 2.287 160 L HA 0.419 4.760 4.340 0.001 0.000 0.287 160 L C -0.897 176.087 176.870 0.190 0.000 1.022 160 L CA -0.177 54.719 54.840 0.093 0.000 0.814 160 L CB 1.456 43.641 42.059 0.210 0.000 1.217 160 L HN 0.650 nan 8.230 nan 0.000 0.420 161 E N 3.822 124.040 120.200 0.030 0.000 2.176 161 E HA 0.232 4.583 4.350 0.001 0.000 0.267 161 E C -0.965 175.454 176.600 -0.301 0.000 0.893 161 E CA -0.741 55.624 56.400 -0.058 0.000 0.761 161 E CB 1.054 30.730 29.700 -0.040 0.000 1.133 161 E HN 0.601 nan 8.360 nan 0.000 0.409 162 N N 5.631 123.951 118.700 -0.632 0.000 2.415 162 N HA 0.059 4.800 4.740 0.001 0.000 0.250 162 N C 0.781 176.086 175.510 -0.340 0.000 1.127 162 N CA 0.088 52.676 53.050 -0.771 0.000 0.945 162 N CB 0.545 38.271 38.487 -1.269 0.000 1.196 162 N HN 0.704 nan 8.380 nan 0.000 0.499 163 L N 2.100 123.187 121.223 -0.227 0.000 2.265 163 L HA -0.143 4.198 4.340 0.001 0.000 0.215 163 L C 1.822 178.633 176.870 -0.099 0.000 1.117 163 L CA 0.938 55.702 54.840 -0.126 0.000 0.782 163 L CB -0.307 41.699 42.059 -0.088 0.000 0.914 163 L HN 0.475 nan 8.230 nan 0.000 0.441 164 T N -1.420 113.062 114.554 -0.119 0.000 2.821 164 T HA -0.130 4.221 4.350 0.001 0.000 0.267 164 T C 1.811 176.482 174.700 -0.049 0.000 1.046 164 T CA 1.932 63.989 62.100 -0.072 0.000 1.139 164 T CB -0.118 68.709 68.868 -0.069 0.000 0.871 164 T HN 0.542 nan 8.240 nan 0.000 0.454 165 T N -1.490 113.028 114.554 -0.060 0.000 3.010 165 T HA 0.213 4.564 4.350 0.001 0.000 0.257 165 T C 0.819 175.519 174.700 -0.001 0.000 1.020 165 T CA -0.028 62.066 62.100 -0.009 0.000 0.938 165 T CB -0.004 68.885 68.868 0.035 0.000 1.049 165 T HN 0.372 nan 8.240 nan 0.000 0.522 166 Q N 0.225 120.004 119.800 -0.034 0.000 2.460 166 Q HA -0.186 4.155 4.340 0.001 0.000 0.248 166 Q C -0.142 175.877 176.000 0.033 0.000 0.847 166 Q CA 0.890 56.684 55.803 -0.014 0.000 1.214 166 Q CB -1.661 27.077 28.738 -0.001 0.000 1.523 166 Q HN 0.802 nan 8.270 nan 0.000 0.602 167 E N 1.218 121.460 120.200 0.071 0.000 2.373 167 E HA 0.243 4.594 4.350 0.001 0.000 0.267 167 E C 0.055 176.827 176.600 0.287 0.000 1.032 167 E CA 0.663 57.191 56.400 0.214 0.000 0.889 167 E CB 0.734 30.669 29.700 0.390 0.000 0.984 167 E HN 0.232 nan 8.360 nan 0.000 0.425 168 T N 1.726 116.455 114.554 0.292 0.000 2.907 168 T HA 0.682 5.033 4.350 0.001 0.000 0.292 168 T C -0.381 174.474 174.700 0.258 0.000 1.043 168 T CA -1.029 61.241 62.100 0.284 0.000 1.003 168 T CB 1.537 70.488 68.868 0.139 0.000 1.084 168 T HN 0.444 nan 8.240 nan 0.000 0.483 169 R N 0.505 121.156 120.500 0.253 0.000 2.740 169 R HA 0.462 4.802 4.340 0.001 0.000 0.273 169 R C -1.047 175.306 176.300 0.088 0.000 0.998 169 R CA -0.902 55.261 56.100 0.104 0.000 0.900 169 R CB 2.439 32.720 30.300 -0.031 0.000 1.223 169 R HN 0.848 nan 8.270 nan 0.000 0.466 170 E N 3.389 123.615 120.200 0.044 0.000 2.200 170 E HA 0.208 4.558 4.350 0.001 0.000 0.283 170 E C -0.673 175.946 176.600 0.032 0.000 1.015 170 E CA -0.470 55.952 56.400 0.036 0.000 0.819 170 E CB 0.742 30.456 29.700 0.024 0.000 1.081 170 E HN 0.267 nan 8.360 nan 0.000 0.397 171 I N 5.568 126.176 120.570 0.062 0.000 2.404 171 I HA 0.283 4.453 4.170 0.001 0.000 0.293 171 I C -0.049 176.127 176.117 0.100 0.000 0.992 171 I CA -0.881 60.483 61.300 0.107 0.000 1.149 171 I CB 1.310 39.444 38.000 0.223 0.000 1.315 171 I HN 0.594 nan 8.210 nan 0.000 0.446 172 L N 5.530 126.811 121.223 0.096 0.000 2.275 172 L HA 0.362 4.703 4.340 0.001 0.000 0.288 172 L C 0.207 177.137 176.870 0.101 0.000 1.046 172 L CA -0.430 54.426 54.840 0.027 0.000 0.805 172 L CB 0.859 42.940 42.059 0.037 0.000 1.193 172 L HN 0.511 nan 8.230 nan 0.000 0.426 173 H N 4.266 123.258 119.070 -0.129 0.000 2.581 173 H HA 0.315 4.872 4.556 0.001 0.000 0.308 173 H C -1.440 173.786 175.328 -0.170 0.000 1.040 173 H CA -0.609 55.396 56.048 -0.071 0.000 1.231 173 H CB 0.813 30.486 29.762 -0.148 0.000 1.396 173 H HN 0.369 nan 8.280 nan 0.000 0.467 174 F N 4.343 124.225 119.950 -0.114 0.000 2.361 174 F HA 0.163 4.691 4.527 0.001 0.000 0.364 174 F C 0.446 176.318 175.800 0.120 0.000 1.120 174 F CA -0.433 57.627 58.000 0.100 0.000 1.102 174 F CB 0.674 39.674 39.000 -0.000 0.000 1.183 174 F HN 0.575 nan 8.300 nan 0.000 0.476 175 H N 4.319 123.507 119.070 0.196 0.000 2.718 175 H HA 0.201 4.758 4.556 0.001 0.000 0.295 175 H C -1.265 174.106 175.328 0.071 0.000 1.051 175 H CA -0.904 55.138 56.048 -0.009 0.000 1.260 175 H CB 0.603 30.295 29.762 -0.117 0.000 1.403 175 H HN 0.674 nan 8.280 nan 0.000 0.488 176 Y N 4.958 125.188 120.300 -0.117 0.000 2.480 176 Y HA 0.004 4.555 4.550 0.001 0.000 0.341 176 Y C 0.996 176.869 175.900 -0.045 0.000 1.031 176 Y CA 0.446 58.322 58.100 -0.375 0.000 1.295 176 Y CB 0.870 38.888 38.460 -0.737 0.000 1.162 176 Y HN 0.700 nan 8.280 nan 0.000 0.523 177 T N -1.392 112.937 114.554 -0.374 0.000 3.092 177 T HA 0.032 4.382 4.350 0.001 0.000 0.258 177 T C 0.809 175.387 174.700 -0.205 0.000 1.031 177 T CA 0.470 62.398 62.100 -0.287 0.000 0.925 177 T CB -0.209 68.428 68.868 -0.385 0.000 1.036 177 T HN 0.664 nan 8.240 nan 0.000 0.544 178 T N -2.769 111.566 114.554 -0.364 0.000 3.132 178 T HA 0.221 4.572 4.350 0.001 0.000 0.274 178 T C 0.109 174.854 174.700 0.075 0.000 1.011 178 T CA -0.800 61.205 62.100 -0.159 0.000 0.899 178 T CB -0.225 68.563 68.868 -0.134 0.000 1.089 178 T HN 0.438 nan 8.240 nan 0.000 0.543 179 W N 4.468 125.834 121.300 0.110 0.000 2.308 179 W HA 0.289 4.949 4.660 0.002 0.000 0.324 179 W C -2.661 173.867 176.519 0.016 0.000 1.387 179 W CA -2.055 55.379 57.345 0.148 0.000 1.250 179 W CB 0.598 30.145 29.460 0.145 0.000 1.257 179 W HN 0.116 nan 8.180 nan 0.000 0.554 180 P HA 0.008 nan 4.420 nan 0.000 0.271 180 P C 0.464 177.840 177.300 0.127 0.000 1.218 180 P CA 0.138 63.268 63.100 0.050 0.000 0.780 180 P CB 0.903 32.567 31.700 -0.060 0.000 0.901 181 D N 0.314 120.728 120.400 0.024 0.000 2.149 181 D HA -0.069 4.572 4.640 0.001 0.000 0.198 181 D C 0.203 176.227 176.300 -0.461 0.000 0.990 181 D CA 1.559 55.430 54.000 -0.215 0.000 0.839 181 D CB -0.226 40.400 40.800 -0.289 0.000 0.948 181 D HN 0.344 nan 8.370 nan 0.000 0.460 182 F N -1.180 118.805 119.950 0.059 0.000 2.546 182 F HA 0.522 5.050 4.527 0.001 0.000 0.320 182 F C 1.386 177.192 175.800 0.009 0.000 1.076 182 F CA -0.439 57.583 58.000 0.036 0.000 0.928 182 F CB 1.950 40.958 39.000 0.013 0.000 1.189 182 F HN 0.066 nan 8.300 nan 0.000 0.465 183 G N 0.820 109.730 108.800 0.182 0.000 2.552 183 G HA2 -0.002 3.959 3.960 0.001 0.000 0.265 183 G HA3 -0.002 3.959 3.960 0.001 0.000 0.265 183 G C -0.896 173.979 174.900 -0.042 0.000 1.234 183 G CA -0.244 44.886 45.100 0.050 0.000 0.944 183 G HN 1.523 nan 8.290 nan 0.000 0.568 184 V N -3.494 116.268 119.914 -0.254 0.000 3.141 184 V HA 0.866 4.987 4.120 0.001 0.000 0.312 184 V C -2.544 173.086 176.094 -0.773 0.000 1.157 184 V CA -1.723 60.157 62.300 -0.701 0.000 1.041 184 V CB 1.568 32.954 31.823 -0.728 0.000 1.071 184 V HN 0.834 nan 8.190 nan 0.000 0.441 185 P HA 0.205 nan 4.420 nan 0.000 0.266 185 P C 0.579 177.726 177.300 -0.256 0.000 1.195 185 P CA 0.219 62.941 63.100 -0.630 0.000 0.768 185 P CB 0.640 31.955 31.700 -0.642 0.000 0.838 186 E N 1.085 121.218 120.200 -0.113 0.000 2.077 186 E HA -0.104 4.247 4.350 0.001 0.000 0.193 186 E C 0.311 176.939 176.600 0.047 0.000 0.989 186 E CA 0.852 57.240 56.400 -0.021 0.000 0.800 186 E CB 0.166 29.859 29.700 -0.011 0.000 0.746 186 E HN 0.405 nan 8.360 nan 0.000 0.452 187 S N -0.705 115.027 115.700 0.053 0.000 2.513 187 S HA 0.311 4.782 4.470 0.001 0.000 0.299 187 S C -2.304 172.370 174.600 0.122 0.000 1.087 187 S CA -1.666 56.571 58.200 0.061 0.000 1.012 187 S CB 1.665 64.876 63.200 0.019 0.000 1.044 187 S HN -0.097 nan 8.310 nan 0.000 0.485 188 P HA 0.209 nan 4.420 nan 0.000 0.249 188 P C 1.215 178.539 177.300 0.039 0.000 1.229 188 P CA 0.332 63.440 63.100 0.014 0.000 0.788 188 P CB -0.164 31.352 31.700 -0.307 0.000 1.072 189 A N 1.713 124.525 122.820 -0.013 0.000 1.869 189 A HA -0.275 4.046 4.320 0.001 0.000 0.218 189 A C 2.478 180.024 177.584 -0.064 0.000 1.203 189 A CA 3.080 55.082 52.037 -0.058 0.000 0.638 189 A CB -1.615 17.348 19.000 -0.060 0.000 0.831 189 A HN 0.410 nan 8.150 nan 0.000 0.450 190 S N -1.845 113.786 115.700 -0.116 0.000 2.387 190 S HA -0.100 4.370 4.470 0.001 0.000 0.226 190 S C 1.828 176.581 174.600 0.255 0.000 1.026 190 S CA 1.314 59.431 58.200 -0.139 0.000 0.972 190 S CB -0.664 62.055 63.200 -0.802 0.000 0.814 190 S HN 0.495 nan 8.310 nan 0.000 0.477 191 F N 2.271 122.297 119.950 0.126 0.000 2.186 191 F HA 0.182 4.709 4.527 0.001 0.000 0.299 191 F C 1.896 177.773 175.800 0.128 0.000 1.090 191 F CA 0.937 58.985 58.000 0.080 0.000 1.307 191 F CB -0.323 38.732 39.000 0.092 0.000 1.019 191 F HN 0.142 nan 8.300 nan 0.000 0.489 192 L N -0.044 121.231 121.223 0.088 0.000 2.056 192 L HA -0.238 4.103 4.340 0.001 0.000 0.207 192 L C 2.521 179.353 176.870 -0.064 0.000 1.078 192 L CA 1.549 56.358 54.840 -0.052 0.000 0.749 192 L CB -0.947 41.030 42.059 -0.138 0.000 0.901 192 L HN 0.264 nan 8.230 nan 0.000 0.433 193 N N 0.424 119.087 118.700 -0.062 0.000 2.061 193 N HA -0.283 4.457 4.740 0.001 0.000 0.193 193 N C 2.087 177.602 175.510 0.008 0.000 1.030 193 N CA 1.766 54.792 53.050 -0.039 0.000 0.856 193 N CB -0.106 38.401 38.487 0.033 0.000 1.023 193 N HN 0.210 nan 8.380 nan 0.000 0.424 194 F N 1.959 121.839 119.950 -0.117 0.000 2.095 194 F HA -0.186 4.341 4.527 0.001 0.000 0.298 194 F C 2.313 177.947 175.800 -0.276 0.000 1.104 194 F CA 1.098 58.943 58.000 -0.260 0.000 1.232 194 F CB -0.793 38.167 39.000 -0.067 0.000 0.987 194 F HN 0.090 nan 8.300 nan 0.000 0.475 195 L N -0.321 120.693 121.223 -0.348 0.000 2.042 195 L HA -0.199 4.142 4.340 0.001 0.000 0.210 195 L C 1.997 178.574 176.870 -0.488 0.000 1.076 195 L CA 1.953 56.480 54.840 -0.522 0.000 0.749 195 L CB -1.342 40.374 42.059 -0.571 0.000 0.893 195 L HN 0.131 nan 8.230 nan 0.000 0.432 196 F N -0.196 119.508 119.950 -0.409 0.000 2.407 196 F HA -0.057 4.471 4.527 0.001 0.000 0.299 196 F C 2.271 177.884 175.800 -0.311 0.000 1.097 196 F CA 0.825 58.633 58.000 -0.320 0.000 1.422 196 F CB -0.404 38.441 39.000 -0.258 0.000 1.067 196 F HN 0.039 nan 8.300 nan 0.000 0.539 197 K N 0.021 120.271 120.400 -0.250 0.000 2.057 197 K HA -0.054 4.267 4.320 0.001 0.000 0.206 197 K C 2.248 178.500 176.600 -0.581 0.000 1.050 197 K CA 0.977 57.102 56.287 -0.270 0.000 0.935 197 K CB -0.877 31.469 32.500 -0.257 0.000 0.715 197 K HN 0.146 nan 8.250 nan 0.000 0.439 198 V N 1.413 120.720 119.914 -1.011 0.000 2.343 198 V HA -0.221 3.900 4.120 0.001 0.000 0.247 198 V C 2.509 178.215 176.094 -0.646 0.000 1.051 198 V CA 1.560 63.087 62.300 -1.290 0.000 1.036 198 V CB -0.435 30.762 31.823 -1.043 0.000 0.654 198 V HN 0.290 nan 8.190 nan 0.000 0.451 199 R N -0.223 119.964 120.500 -0.521 0.000 2.080 199 R HA -0.205 4.135 4.340 0.001 0.000 0.236 199 R C 2.394 178.544 176.300 -0.250 0.000 1.137 199 R CA 1.914 57.773 56.100 -0.402 0.000 0.943 199 R CB -0.402 29.554 30.300 -0.573 0.000 0.846 199 R HN 0.584 nan 8.270 nan 0.000 0.431 200 E N 0.215 120.297 120.200 -0.197 0.000 2.147 200 E HA -0.225 4.125 4.350 0.001 0.000 0.199 200 E C 1.890 178.475 176.600 -0.025 0.000 1.005 200 E CA 1.857 58.215 56.400 -0.070 0.000 0.810 200 E CB -0.063 29.630 29.700 -0.012 0.000 0.736 200 E HN 0.373 nan 8.360 nan 0.000 0.460 201 S N -1.256 114.425 115.700 -0.031 0.000 2.515 201 S HA 0.034 4.504 4.470 0.001 0.000 0.231 201 S C 1.621 176.246 174.600 0.042 0.000 0.987 201 S CA 0.787 59.031 58.200 0.073 0.000 0.936 201 S CB 0.390 63.734 63.200 0.240 0.000 0.766 201 S HN 0.429 nan 8.310 nan 0.000 0.528 202 G N 0.428 109.226 108.800 -0.004 0.000 2.176 202 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 202 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 202 G C 0.961 175.890 174.900 0.049 0.000 0.979 202 G CA 0.425 45.556 45.100 0.051 0.000 0.641 202 G HN 0.592 nan 8.290 nan 0.000 0.530 203 S N -0.272 115.402 115.700 -0.044 0.000 2.469 203 S HA 0.108 4.579 4.470 0.001 0.000 0.238 203 S C 1.887 176.452 174.600 -0.057 0.000 0.998 203 S CA 1.211 59.371 58.200 -0.067 0.000 0.957 203 S CB -0.087 63.089 63.200 -0.040 0.000 0.764 203 S HN 0.516 nan 8.310 nan 0.000 0.514 204 L N 0.728 121.901 121.223 -0.084 0.000 2.667 204 L HA 0.247 4.588 4.340 0.001 0.000 0.232 204 L C 0.200 177.001 176.870 -0.116 0.000 1.138 204 L CA -0.131 54.638 54.840 -0.118 0.000 0.921 204 L CB 0.275 42.239 42.059 -0.159 0.000 1.180 204 L HN 0.056 nan 8.230 nan 0.000 0.487 205 S N 0.275 115.952 115.700 -0.038 0.000 2.610 205 S HA 0.243 4.713 4.470 0.001 0.000 0.273 205 S C -1.576 172.985 174.600 -0.066 0.000 1.274 205 S CA -0.958 57.212 58.200 -0.050 0.000 1.023 205 S CB 1.368 64.558 63.200 -0.016 0.000 0.962 205 S HN -0.082 nan 8.310 nan 0.000 0.523 206 P HA -0.128 nan 4.420 nan 0.000 0.221 206 P C 1.233 178.450 177.300 -0.139 0.000 1.145 206 P CA 0.719 63.751 63.100 -0.113 0.000 0.795 206 P CB 0.037 31.675 31.700 -0.104 0.000 0.775 207 E N -1.370 118.703 120.200 -0.211 0.000 2.482 207 E HA -0.109 4.242 4.350 0.001 0.000 0.196 207 E C 0.231 176.557 176.600 -0.457 0.000 1.047 207 E CA 0.827 57.025 56.400 -0.336 0.000 0.869 207 E CB -0.492 28.958 29.700 -0.417 0.000 0.836 207 E HN 0.366 nan 8.360 nan 0.000 0.520 208 H N -0.032 118.991 119.070 -0.078 0.000 2.771 208 H HA 0.490 5.047 4.556 0.001 0.000 0.367 208 H C 0.434 175.705 175.328 -0.095 0.000 1.172 208 H CA -0.325 55.673 56.048 -0.083 0.000 1.186 208 H CB 1.359 31.078 29.762 -0.071 0.000 1.790 208 H HN 0.104 nan 8.280 nan 0.000 0.556 209 G N 0.772 109.597 108.800 0.042 0.000 2.699 209 G HA2 0.175 4.136 3.960 0.001 0.000 0.246 209 G HA3 0.175 4.136 3.960 0.001 0.000 0.246 209 G C -2.406 172.469 174.900 -0.042 0.000 1.219 209 G CA -0.797 44.284 45.100 -0.032 0.000 0.866 209 G HN 0.297 nan 8.290 nan 0.000 0.572 210 P HA 0.122 nan 4.420 nan 0.000 0.268 210 P C 0.357 177.618 177.300 -0.065 0.000 1.205 210 P CA -0.439 62.603 63.100 -0.096 0.000 0.771 210 P CB 0.989 32.630 31.700 -0.098 0.000 0.858 211 V N 4.748 124.633 119.914 -0.049 0.000 2.901 211 V HA -0.015 4.106 4.120 0.001 0.000 0.307 211 V C -0.140 175.958 176.094 0.006 0.000 1.084 211 V CA 0.256 62.552 62.300 -0.006 0.000 1.184 211 V CB 0.602 32.447 31.823 0.038 0.000 0.941 211 V HN 0.169 nan 8.190 nan 0.000 0.493 212 V N 7.326 127.232 119.914 -0.014 0.000 2.350 212 V HA 0.385 4.506 4.120 0.001 0.000 0.276 212 V C -0.116 175.991 176.094 0.022 0.000 1.028 212 V CA -0.333 61.950 62.300 -0.029 0.000 0.860 212 V CB 1.444 33.181 31.823 -0.143 0.000 0.990 212 V HN 0.671 nan 8.190 nan 0.000 0.453 213 V N 5.799 125.724 119.914 0.019 0.000 2.495 213 V HA 0.666 4.787 4.120 0.001 0.000 0.298 213 V C -0.458 175.661 176.094 0.043 0.000 1.031 213 V CA -0.572 61.700 62.300 -0.046 0.000 0.871 213 V CB 1.559 33.326 31.823 -0.094 0.000 0.988 213 V HN 1.169 nan 8.190 nan 0.000 0.432 214 H N 1.985 121.021 119.070 -0.056 0.000 3.037 214 H HA 0.831 5.388 4.556 0.002 0.000 0.355 214 H C -0.490 174.804 175.328 -0.055 0.000 1.263 214 H CA -0.385 55.637 56.048 -0.044 0.000 1.129 214 H CB 1.414 31.155 29.762 -0.035 0.000 1.861 214 H HN 0.775 nan 8.280 nan 0.000 0.546 215 C N 1.033 120.348 119.300 0.025 0.000 4.337 215 C HA 0.592 5.053 4.460 0.001 0.000 0.261 215 C C 1.966 177.063 174.990 0.178 0.000 4.123 215 C CA 0.444 59.448 59.018 -0.023 0.000 1.751 215 C CB 0.928 28.579 27.740 -0.149 0.000 4.928 215 C HN 0.945 nan 8.230 nan 0.000 0.515 216 S N 0.112 115.876 115.700 0.106 0.000 2.336 216 S HA 0.097 4.567 4.470 0.001 0.000 0.216 216 S C 1.786 176.553 174.600 0.279 0.000 1.032 216 S CA 1.804 60.122 58.200 0.198 0.000 0.973 216 S CB -0.644 62.690 63.200 0.224 0.000 0.888 216 S HN 1.074 nan 8.310 nan 0.000 0.455 217 A N -0.456 122.494 122.820 0.216 0.000 2.132 217 A HA 0.489 4.809 4.320 0.001 0.000 0.213 217 A C 1.558 179.201 177.584 0.097 0.000 1.154 217 A CA 0.954 53.117 52.037 0.211 0.000 0.753 217 A CB -0.799 18.160 19.000 -0.069 0.000 0.826 217 A HN 1.329 nan 8.150 nan 0.000 0.469 218 G N -0.201 108.631 108.800 0.054 0.000 2.198 218 G HA2 -0.277 3.684 3.960 0.001 0.000 0.257 218 G HA3 -0.277 3.684 3.960 0.001 0.000 0.257 218 G C 0.615 175.511 174.900 -0.006 0.000 1.042 218 G CA 0.859 45.977 45.100 0.031 0.000 0.791 218 G HN 1.350 nan 8.290 nan 0.000 0.502 219 I N -5.051 115.499 120.570 -0.033 0.000 4.738 219 I HA 0.439 4.609 4.170 0.001 0.000 0.315 219 I C 1.878 177.970 176.117 -0.042 0.000 1.214 219 I CA 0.783 62.066 61.300 -0.029 0.000 1.337 219 I CB -0.381 37.603 38.000 -0.025 0.000 1.433 219 I HN 0.076 nan 8.210 nan 0.000 0.472 220 G N 2.040 110.782 108.800 -0.096 0.000 2.662 220 G HA2 -0.024 3.936 3.960 0.001 0.000 0.215 220 G HA3 -0.024 3.936 3.960 0.001 0.000 0.215 220 G C 1.572 176.354 174.900 -0.197 0.000 1.310 220 G CA 0.634 45.654 45.100 -0.133 0.000 0.849 220 G HN 0.213 nan 8.290 nan 0.000 0.568 221 R N 0.376 120.634 120.500 -0.403 0.000 2.105 221 R HA -0.038 4.302 4.340 0.001 0.000 0.239 221 R C 2.989 179.189 176.300 -0.167 0.000 1.135 221 R CA 1.461 57.207 56.100 -0.589 0.000 0.967 221 R CB -0.466 29.264 30.300 -0.951 0.000 0.861 221 R HN 0.292 nan 8.270 nan 0.000 0.442 222 S N 0.167 115.795 115.700 -0.120 0.000 2.370 222 S HA -0.123 4.348 4.470 0.001 0.000 0.226 222 S C 2.063 176.690 174.600 0.045 0.000 1.033 222 S CA 1.381 59.568 58.200 -0.022 0.000 1.011 222 S CB -0.471 62.702 63.200 -0.044 0.000 0.852 222 S HN 0.642 nan 8.310 nan 0.000 0.457 223 G N 1.166 109.977 108.800 0.017 0.000 2.418 223 G HA2 -0.190 3.771 3.960 0.001 0.000 0.217 223 G HA3 -0.190 3.771 3.960 0.001 0.000 0.217 223 G C 1.465 176.414 174.900 0.082 0.000 1.158 223 G CA 1.477 46.599 45.100 0.037 0.000 0.771 223 G HN 0.481 nan 8.290 nan 0.000 0.545 224 T N 0.700 115.332 114.554 0.130 0.000 2.684 224 T HA -0.145 4.205 4.350 0.001 0.000 0.267 224 T C 1.909 176.818 174.700 0.350 0.000 1.036 224 T CA 1.226 63.460 62.100 0.223 0.000 1.148 224 T CB -0.324 68.683 68.868 0.232 0.000 0.863 224 T HN 0.251 nan 8.240 nan 0.000 0.436 225 F N 1.412 121.548 119.950 0.311 0.000 2.046 225 F HA -0.221 4.307 4.527 0.001 0.000 0.297 225 F C 2.507 178.269 175.800 -0.064 0.000 1.123 225 F CA 1.320 59.451 58.000 0.219 0.000 1.199 225 F CB -0.594 38.480 39.000 0.123 0.000 0.972 225 F HN 0.180 nan 8.300 nan 0.000 0.474 226 C N -0.027 119.241 119.300 -0.054 0.000 2.440 226 C HA -0.090 4.370 4.460 0.001 0.000 0.278 226 C C 2.583 177.369 174.990 -0.339 0.000 1.295 226 C CA 0.602 59.276 59.018 -0.574 0.000 1.738 226 C CB -1.450 25.700 27.740 -0.983 0.000 1.987 226 C HN 0.647 nan 8.230 nan 0.000 0.492 227 L N 2.252 123.393 121.223 -0.136 0.000 2.017 227 L HA -0.016 4.325 4.340 0.001 0.000 0.208 227 L C 2.603 179.440 176.870 -0.055 0.000 1.073 227 L CA 2.401 57.209 54.840 -0.052 0.000 0.745 227 L CB -1.063 41.008 42.059 0.020 0.000 0.894 227 L HN 0.248 nan 8.230 nan 0.000 0.432 228 A N -0.660 122.132 122.820 -0.048 0.000 1.877 228 A HA -0.296 4.024 4.320 0.001 0.000 0.216 228 A C 2.105 179.618 177.584 -0.119 0.000 1.186 228 A CA 1.964 53.964 52.037 -0.062 0.000 0.620 228 A CB -1.167 17.831 19.000 -0.002 0.000 0.822 228 A HN 0.607 nan 8.150 nan 0.000 0.443 229 D N -1.225 119.039 120.400 -0.227 0.000 2.104 229 D HA -0.127 4.513 4.640 0.001 0.000 0.194 229 D C 1.934 178.182 176.300 -0.087 0.000 0.994 229 D CA 2.097 55.957 54.000 -0.233 0.000 0.830 229 D CB -0.244 40.362 40.800 -0.324 0.000 0.959 229 D HN 0.333 nan 8.370 nan 0.000 0.452 230 T N -1.021 113.522 114.554 -0.017 0.000 2.737 230 T HA -0.144 4.207 4.350 0.001 0.000 0.265 230 T C 2.174 176.872 174.700 -0.002 0.000 1.038 230 T CA 1.261 63.382 62.100 0.034 0.000 1.144 230 T CB -0.590 68.328 68.868 0.083 0.000 0.866 230 T HN 0.307 nan 8.240 nan 0.000 0.434 231 C N 0.992 120.280 119.300 -0.020 0.000 2.413 231 C HA 0.019 4.480 4.460 0.001 0.000 0.276 231 C C 2.684 177.662 174.990 -0.020 0.000 1.248 231 C CA 0.472 59.475 59.018 -0.025 0.000 1.742 231 C CB -1.375 26.336 27.740 -0.048 0.000 2.017 231 C HN 0.518 nan 8.230 nan 0.000 0.481 232 L N -0.273 120.938 121.223 -0.020 0.000 2.093 232 L HA -0.137 4.204 4.340 0.001 0.000 0.208 232 L C 2.523 179.397 176.870 0.007 0.000 1.085 232 L CA 0.861 55.706 54.840 0.008 0.000 0.755 232 L CB -0.607 41.482 42.059 0.050 0.000 0.904 232 L HN 0.282 nan 8.230 nan 0.000 0.435 233 L N -0.292 120.919 121.223 -0.019 0.000 2.046 233 L HA -0.190 4.151 4.340 0.001 0.000 0.208 233 L C 2.314 179.175 176.870 -0.014 0.000 1.077 233 L CA 1.706 56.530 54.840 -0.028 0.000 0.747 233 L CB -0.434 41.595 42.059 -0.050 0.000 0.896 233 L HN 0.121 nan 8.230 nan 0.000 0.432 234 L N -1.754 119.464 121.223 -0.008 0.000 2.131 234 L HA -0.234 4.106 4.340 0.001 0.000 0.210 234 L C 2.466 179.336 176.870 -0.001 0.000 1.092 234 L CA 1.211 56.049 54.840 -0.003 0.000 0.759 234 L CB -0.407 41.653 42.059 0.002 0.000 0.903 234 L HN 0.309 nan 8.230 nan 0.000 0.435 235 M N -0.870 118.730 119.600 0.000 0.000 2.296 235 M HA -0.189 4.291 4.480 0.001 0.000 0.265 235 M C 1.460 177.764 176.300 0.007 0.000 1.064 235 M CA 1.318 56.620 55.300 0.003 0.000 1.109 235 M CB -0.333 32.269 32.600 0.003 0.000 1.396 235 M HN 0.161 nan 8.290 nan 0.000 0.430 236 D N 0.150 120.555 120.400 0.009 0.000 2.234 236 D HA -0.073 4.568 4.640 0.001 0.000 0.205 236 D C 1.876 178.177 176.300 0.003 0.000 0.962 236 D CA 1.041 55.047 54.000 0.010 0.000 0.855 236 D CB 0.066 40.874 40.800 0.014 0.000 0.951 236 D HN 0.309 nan 8.370 nan 0.000 0.500 237 K N -0.031 120.368 120.400 -0.002 0.000 2.166 237 K HA 0.069 4.390 4.320 0.001 0.000 0.201 237 K C 0.689 177.287 176.600 -0.002 0.000 1.052 237 K CA 0.131 56.415 56.287 -0.005 0.000 0.969 237 K CB 0.541 33.036 32.500 -0.009 0.000 0.761 237 K HN -0.085 nan 8.250 nan 0.000 0.459 238 R N 0.887 121.387 120.500 0.000 0.000 2.582 238 R HA 0.087 4.427 4.340 0.001 0.000 0.271 238 R C 0.918 177.219 176.300 0.002 0.000 1.078 238 R CA -0.026 56.075 56.100 0.002 0.000 1.127 238 R CB 0.734 31.037 30.300 0.004 0.000 1.038 238 R HN 0.039 nan 8.270 nan 0.000 0.500 239 K N 0.464 120.865 120.400 0.002 0.000 2.211 239 K HA -0.117 4.204 4.320 0.001 0.000 0.203 239 K C 0.194 176.796 176.600 0.003 0.000 1.050 239 K CA 1.032 57.321 56.287 0.002 0.000 0.945 239 K CB 0.130 32.631 32.500 0.002 0.000 0.732 239 K HN 0.399 nan 8.250 nan 0.000 0.451 240 D N -0.154 120.249 120.400 0.005 0.000 2.432 240 D HA 0.152 4.792 4.640 0.001 0.000 0.265 240 D C -2.234 174.070 176.300 0.006 0.000 1.160 240 D CA -2.514 51.489 54.000 0.006 0.000 0.911 240 D CB 1.399 42.203 40.800 0.007 0.000 1.052 240 D HN -0.204 nan 8.370 nan 0.000 0.508 241 P HA -0.138 nan 4.420 nan 0.000 0.219 241 P C 1.315 178.618 177.300 0.006 0.000 1.146 241 P CA 0.920 64.023 63.100 0.005 0.000 0.808 241 P CB 0.163 31.866 31.700 0.004 0.000 0.779 242 S N -0.871 114.835 115.700 0.009 0.000 2.555 242 S HA -0.078 4.392 4.470 0.001 0.000 0.230 242 S C 1.838 176.447 174.600 0.015 0.000 0.978 242 S CA 1.061 59.268 58.200 0.013 0.000 0.934 242 S CB -1.351 61.858 63.200 0.016 0.000 0.766 242 S HN 0.251 nan 8.310 nan 0.000 0.533 243 S N 0.549 116.257 115.700 0.012 0.000 2.522 243 S HA 0.162 4.633 4.470 0.001 0.000 0.227 243 S C 0.545 175.153 174.600 0.013 0.000 0.986 243 S CA -0.130 58.079 58.200 0.014 0.000 0.929 243 S CB -0.646 62.562 63.200 0.013 0.000 0.769 243 S HN 0.302 nan 8.310 nan 0.000 0.529 244 V N 3.504 123.422 119.914 0.007 0.000 2.450 244 V HA 0.199 4.319 4.120 0.001 0.000 0.281 244 V C -0.019 176.071 176.094 -0.007 0.000 1.019 244 V CA 0.015 62.315 62.300 0.000 0.000 1.062 244 V CB 0.360 32.178 31.823 -0.008 0.000 0.979 244 V HN 0.384 nan 8.190 nan 0.000 0.477 245 D N 4.471 124.871 120.400 -0.000 0.000 2.392 245 D HA 0.221 4.862 4.640 0.001 0.000 0.228 245 D C 0.826 177.113 176.300 -0.021 0.000 1.074 245 D CA -0.418 53.581 54.000 -0.000 0.000 0.838 245 D CB 1.487 42.304 40.800 0.028 0.000 1.067 245 D HN 0.477 nan 8.370 nan 0.000 0.511 246 I N 3.936 124.447 120.570 -0.098 0.000 2.264 246 I HA -0.253 3.918 4.170 0.001 0.000 0.248 246 I C 1.809 177.918 176.117 -0.014 0.000 1.111 246 I CA 1.112 62.334 61.300 -0.130 0.000 1.382 246 I CB 0.287 38.053 38.000 -0.390 0.000 1.060 246 I HN 0.303 nan 8.210 nan 0.000 0.418 247 K N 0.484 120.912 120.400 0.047 0.000 2.097 247 K HA -0.202 4.119 4.320 0.001 0.000 0.206 247 K C 2.119 178.778 176.600 0.099 0.000 1.049 247 K CA 1.390 57.754 56.287 0.127 0.000 0.933 247 K CB -0.090 32.508 32.500 0.164 0.000 0.717 247 K HN 0.354 nan 8.250 nan 0.000 0.442 248 K N 0.506 120.950 120.400 0.073 0.000 2.103 248 K HA -0.046 4.275 4.320 0.001 0.000 0.204 248 K C 2.073 178.721 176.600 0.079 0.000 1.052 248 K CA 0.760 57.090 56.287 0.071 0.000 0.945 248 K CB 0.085 32.619 32.500 0.057 0.000 0.722 248 K HN -0.081 nan 8.250 nan 0.000 0.443 249 V N 1.725 121.678 119.914 0.066 0.000 2.343 249 V HA -0.234 3.887 4.120 0.001 0.000 0.247 249 V C 2.163 178.317 176.094 0.101 0.000 1.051 249 V CA 1.369 63.714 62.300 0.075 0.000 1.036 249 V CB -0.383 31.466 31.823 0.043 0.000 0.654 249 V HN 0.272 nan 8.190 nan 0.000 0.451 250 L N -0.257 121.025 121.223 0.098 0.000 2.046 250 L HA -0.142 4.198 4.340 0.001 0.000 0.208 250 L C 2.172 179.128 176.870 0.144 0.000 1.077 250 L CA 1.856 56.770 54.840 0.124 0.000 0.747 250 L CB -0.644 41.501 42.059 0.143 0.000 0.896 250 L HN 0.201 nan 8.230 nan 0.000 0.432 251 L N -0.618 120.682 121.223 0.129 0.000 2.083 251 L HA -0.197 4.144 4.340 0.001 0.000 0.209 251 L C 2.581 179.538 176.870 0.145 0.000 1.083 251 L CA 1.428 56.341 54.840 0.122 0.000 0.752 251 L CB -0.472 41.642 42.059 0.092 0.000 0.899 251 L HN 0.363 nan 8.230 nan 0.000 0.433 252 E N 0.485 120.780 120.200 0.159 0.000 2.077 252 E HA -0.245 4.106 4.350 0.001 0.000 0.193 252 E C 2.210 179.020 176.600 0.349 0.000 0.989 252 E CA 1.630 58.160 56.400 0.217 0.000 0.800 252 E CB -0.138 29.685 29.700 0.205 0.000 0.746 252 E HN 0.330 nan 8.360 nan 0.000 0.452 253 M N -0.394 119.395 119.600 0.315 0.000 2.159 253 M HA -0.076 4.404 4.480 0.001 0.000 0.263 253 M C 2.255 178.807 176.300 0.421 0.000 1.063 253 M CA 1.288 56.822 55.300 0.389 0.000 1.110 253 M CB -0.190 32.537 32.600 0.211 0.000 1.374 253 M HN 0.007 nan 8.290 nan 0.000 0.411 254 R N 0.481 121.159 120.500 0.297 0.000 2.328 254 R HA -0.063 4.278 4.340 0.001 0.000 0.207 254 R C 1.672 178.200 176.300 0.380 0.000 1.056 254 R CA 0.685 56.964 56.100 0.297 0.000 1.016 254 R CB -0.043 30.384 30.300 0.212 0.000 0.872 254 R HN 0.404 nan 8.270 nan 0.000 0.471 255 K N -0.728 119.827 120.400 0.259 0.000 2.365 255 K HA -0.064 4.257 4.320 0.001 0.000 0.199 255 K C 0.844 177.468 176.600 0.040 0.000 1.045 255 K CA 0.971 57.316 56.287 0.097 0.000 0.962 255 K CB 0.205 32.524 32.500 -0.300 0.000 0.759 255 K HN 0.148 nan 8.250 nan 0.000 0.469 256 F N -0.092 120.128 119.950 0.450 0.000 2.694 256 F HA 0.235 4.762 4.527 0.001 0.000 0.292 256 F C 0.718 176.672 175.800 0.257 0.000 1.121 256 F CA -0.339 57.864 58.000 0.339 0.000 1.352 256 F CB 0.628 39.741 39.000 0.188 0.000 1.107 256 F HN -0.224 nan 8.300 nan 0.000 0.597 257 R N 1.112 121.809 120.500 0.328 0.000 2.561 257 R HA 0.383 4.723 4.340 0.001 0.000 0.266 257 R C -0.802 175.433 176.300 -0.109 0.000 1.091 257 R CA -0.693 55.335 56.100 -0.120 0.000 0.927 257 R CB 1.472 31.754 30.300 -0.030 0.000 1.240 257 R HN 0.119 nan 8.270 nan 0.000 0.449 258 M N 1.982 121.329 119.600 -0.422 0.000 2.226 258 M HA 0.408 4.888 4.480 0.001 0.000 0.324 258 M C 0.927 177.213 176.300 -0.024 0.000 1.112 258 M CA 1.300 56.533 55.300 -0.112 0.000 1.176 258 M CB 0.789 33.299 32.600 -0.151 0.000 1.430 258 M HN 0.813 nan 8.290 nan 0.000 0.462 259 G N 1.562 110.389 108.800 0.045 0.000 2.189 259 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 259 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 259 G C 0.019 174.966 174.900 0.078 0.000 0.975 259 G CA 0.360 45.494 45.100 0.056 0.000 0.644 259 G HN 0.798 nan 8.290 nan 0.000 0.537 260 L N 0.984 122.258 121.223 0.085 0.000 2.628 260 L HA 0.228 4.568 4.340 0.001 0.000 0.274 260 L C 0.908 177.862 176.870 0.140 0.000 1.209 260 L CA -0.002 54.892 54.840 0.090 0.000 0.930 260 L CB -0.036 42.083 42.059 0.100 0.000 1.183 260 L HN 0.287 nan 8.230 nan 0.000 0.492 261 I N 2.957 123.594 120.570 0.110 0.000 7.505 261 I HA -0.232 3.939 4.170 0.001 0.000 0.126 261 I C 0.899 177.124 176.117 0.181 0.000 1.841 261 I CA 0.503 61.884 61.300 0.135 0.000 2.037 261 I CB -1.008 37.126 38.000 0.223 0.000 3.664 261 I HN 0.881 nan 8.210 nan 0.000 0.169 262 Q N 2.105 121.937 119.800 0.053 0.000 2.354 262 Q HA 0.078 4.418 4.340 0.001 0.000 0.203 262 Q C 0.937 176.929 176.000 -0.015 0.000 0.933 262 Q CA 1.456 57.303 55.803 0.074 0.000 0.901 262 Q CB 0.668 29.397 28.738 -0.015 0.000 1.007 262 Q HN 0.878 nan 8.270 nan 0.000 0.495 263 T N -5.370 108.996 114.554 -0.313 0.000 2.883 263 T HA 0.606 4.957 4.350 0.001 0.000 0.296 263 T C 0.585 174.743 174.700 -0.903 0.000 1.117 263 T CA -0.345 61.443 62.100 -0.520 0.000 1.006 263 T CB 1.540 70.287 68.868 -0.202 0.000 1.191 263 T HN -0.072 nan 8.240 nan 0.000 0.508 264 A N 0.566 122.959 122.820 -0.712 0.000 1.972 264 A HA -0.002 4.318 4.320 0.001 0.000 0.219 264 A C 1.743 179.153 177.584 -0.290 0.000 1.169 264 A CA 1.930 53.730 52.037 -0.395 0.000 0.635 264 A CB -1.201 17.781 19.000 -0.030 0.000 0.810 264 A HN 0.906 nan 8.150 nan 0.000 0.446 265 D N -0.628 119.625 120.400 -0.246 0.000 2.144 265 D HA -0.128 4.512 4.640 0.001 0.000 0.199 265 D C 2.220 178.427 176.300 -0.155 0.000 0.984 265 D CA 1.347 55.219 54.000 -0.213 0.000 0.834 265 D CB -0.165 40.557 40.800 -0.129 0.000 0.955 265 D HN 0.585 nan 8.370 nan 0.000 0.465 266 Q N -0.532 119.197 119.800 -0.118 0.000 2.172 266 Q HA -0.075 4.265 4.340 0.001 0.000 0.200 266 Q C 1.989 178.023 176.000 0.057 0.000 0.964 266 Q CA 0.398 56.212 55.803 0.019 0.000 0.855 266 Q CB 0.005 28.748 28.738 0.009 0.000 0.918 266 Q HN 0.234 nan 8.270 nan 0.000 0.444 267 L N 0.962 122.163 121.223 -0.037 0.000 2.017 267 L HA -0.190 4.151 4.340 0.001 0.000 0.208 267 L C 2.379 179.276 176.870 0.044 0.000 1.073 267 L CA 1.809 56.724 54.840 0.125 0.000 0.745 267 L CB -0.418 41.786 42.059 0.242 0.000 0.894 267 L HN 0.039 nan 8.230 nan 0.000 0.432 268 R N -1.355 118.866 120.500 -0.466 0.000 2.083 268 R HA -0.268 4.072 4.340 0.001 0.000 0.237 268 R C 2.424 178.645 176.300 -0.133 0.000 1.137 268 R CA 2.184 57.724 56.100 -0.933 0.000 0.951 268 R CB -0.688 28.754 30.300 -1.429 0.000 0.851 268 R HN 0.453 nan 8.270 nan 0.000 0.434 269 F N 0.934 120.775 119.950 -0.182 0.000 2.216 269 F HA -0.173 4.354 4.527 0.001 0.000 0.300 269 F C 2.182 177.979 175.800 -0.005 0.000 1.085 269 F CA 1.701 59.643 58.000 -0.097 0.000 1.326 269 F CB -0.028 38.883 39.000 -0.147 0.000 1.027 269 F HN 0.013 nan 8.300 nan 0.000 0.497 270 S N -0.489 115.261 115.700 0.084 0.000 2.368 270 S HA -0.194 4.276 4.470 0.001 0.000 0.224 270 S C 1.668 176.282 174.600 0.022 0.000 1.029 270 S CA 1.279 59.503 58.200 0.040 0.000 0.988 270 S CB -0.667 62.625 63.200 0.152 0.000 0.838 270 S HN 0.442 nan 8.310 nan 0.000 0.462 271 Y N 1.740 122.049 120.300 0.015 0.000 2.097 271 Y HA -0.116 4.435 4.550 0.001 0.000 0.282 271 Y C 2.275 178.069 175.900 -0.176 0.000 1.152 271 Y CA 0.951 59.088 58.100 0.062 0.000 1.136 271 Y CB -0.615 38.089 38.460 0.407 0.000 0.975 271 Y HN 0.160 nan 8.280 nan 0.000 0.498 272 L N -0.957 120.193 121.223 -0.120 0.000 2.013 272 L HA -0.320 4.021 4.340 0.001 0.000 0.212 272 L C 2.516 179.171 176.870 -0.359 0.000 1.073 272 L CA 1.538 56.150 54.840 -0.382 0.000 0.753 272 L CB -0.692 41.167 42.059 -0.334 0.000 0.890 272 L HN 0.325 nan 8.230 nan 0.000 0.432 273 A N -0.959 121.598 122.820 -0.439 0.000 1.902 273 A HA -0.157 4.163 4.320 0.001 0.000 0.217 273 A C 2.178 179.652 177.584 -0.182 0.000 1.181 273 A CA 1.753 53.583 52.037 -0.345 0.000 0.623 273 A CB -0.741 18.046 19.000 -0.355 0.000 0.818 273 A HN 0.288 nan 8.150 nan 0.000 0.443 274 V N 0.184 120.008 119.914 -0.149 0.000 2.358 274 V HA -0.254 3.867 4.120 0.001 0.000 0.246 274 V C 2.418 178.454 176.094 -0.097 0.000 1.047 274 V CA 1.980 64.218 62.300 -0.102 0.000 1.035 274 V CB -0.716 31.044 31.823 -0.104 0.000 0.658 274 V HN 0.564 nan 8.190 nan 0.000 0.452 275 I N -0.318 120.177 120.570 -0.126 0.000 2.179 275 I HA -0.194 3.977 4.170 0.001 0.000 0.242 275 I C 2.662 178.716 176.117 -0.105 0.000 1.088 275 I CA 1.438 62.667 61.300 -0.119 0.000 1.357 275 I CB -0.431 37.453 38.000 -0.193 0.000 1.051 275 I HN 0.276 nan 8.210 nan 0.000 0.409 276 E N 0.849 120.970 120.200 -0.132 0.000 2.106 276 E HA -0.124 4.226 4.350 0.001 0.000 0.192 276 E C 2.276 178.843 176.600 -0.055 0.000 0.984 276 E CA 1.271 57.617 56.400 -0.090 0.000 0.806 276 E CB -0.483 29.149 29.700 -0.113 0.000 0.750 276 E HN 0.567 nan 8.360 nan 0.000 0.458 277 G N 1.247 109.995 108.800 -0.086 0.000 2.418 277 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 277 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 277 G C 1.742 176.624 174.900 -0.030 0.000 1.158 277 G CA 1.226 46.270 45.100 -0.095 0.000 0.771 277 G HN 0.387 nan 8.290 nan 0.000 0.545 278 A N 0.738 123.545 122.820 -0.020 0.000 1.898 278 A HA 0.037 4.357 4.320 0.001 0.000 0.216 278 A C 2.286 179.873 177.584 0.005 0.000 1.181 278 A CA 1.815 53.850 52.037 -0.002 0.000 0.620 278 A CB -0.320 18.673 19.000 -0.012 0.000 0.819 278 A HN 0.346 nan 8.150 nan 0.000 0.442 279 K N -1.677 118.722 120.400 -0.001 0.000 2.147 279 K HA -0.100 4.220 4.320 0.001 0.000 0.205 279 K C 1.653 178.255 176.600 0.003 0.000 1.049 279 K CA 1.400 57.682 56.287 -0.007 0.000 0.936 279 K CB -0.270 32.220 32.500 -0.016 0.000 0.722 279 K HN 0.567 nan 8.250 nan 0.000 0.446 280 F N 1.189 121.070 119.950 -0.114 0.000 2.325 280 F HA -0.029 4.499 4.527 0.001 0.000 0.299 280 F C 1.780 177.502 175.800 -0.129 0.000 1.090 280 F CA 0.755 58.675 58.000 -0.133 0.000 1.392 280 F CB 0.130 39.013 39.000 -0.194 0.000 1.053 280 F HN -0.110 nan 8.300 nan 0.000 0.521 281 I N -0.426 120.193 120.570 0.080 0.000 2.546 281 I HA -0.156 4.015 4.170 0.001 0.000 0.255 281 I C 0.593 176.697 176.117 -0.021 0.000 1.163 281 I CA 0.686 62.015 61.300 0.048 0.000 1.457 281 I CB -0.032 38.001 38.000 0.055 0.000 1.092 281 I HN 0.101 nan 8.210 nan 0.000 0.434 282 M N 0.000 119.569 119.600 -0.051 0.000 2.572 282 M HA 0.000 4.481 4.480 0.001 0.000 0.227 282 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 282 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411