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 2onz_1_A DATA FIRST_RESID 24 DATA SEQUENCE ASAYQRFEPR AYLRNNYAPP RGDLCNPNGV GPWALRCLAQ TFATGEVSGR DATA SEQUENCE TLIDIGSGPT VYQLLSACSH FEDITMTDFL EVNRQELGRW LQEEPGAFNW DATA SEQUENCE SMYSQHACLI EGKGECWQDK ERQLRARVKR VLPIDVHQPQ PLGAGSPAPL DATA SEQUENCE PADALVSAFC LEAVSPDLAS FQRALDHITT LLRPGGHLLL IGALEESWYL DATA SEQUENCE AGEARLTVVP VSEEEVREAL VRSGYKVRDL RTYIMPAHLQ TGVDDVKGVF DATA SEQUENCE FAWAQKV 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 24 A HA 0.000 nan 4.320 nan 0.000 0.244 24 A C 0.000 177.673 177.584 0.149 0.000 1.274 24 A CA 0.000 52.113 52.037 0.126 0.000 0.836 24 A CB 0.000 19.021 19.000 0.036 0.000 0.831 25 S N 1.424 117.187 115.700 0.105 0.000 2.440 25 S HA 0.047 4.518 4.470 0.001 0.000 0.238 25 S C 1.999 176.671 174.600 0.121 0.000 1.010 25 S CA 1.476 59.750 58.200 0.125 0.000 0.972 25 S CB -0.357 62.895 63.200 0.086 0.000 0.774 25 S HN 1.212 nan 8.310 nan 0.000 0.501 26 A N 0.416 123.277 122.820 0.069 0.000 1.978 26 A HA -0.122 4.198 4.320 0.001 0.000 0.220 26 A C 1.611 179.207 177.584 0.020 0.000 1.170 26 A CA 1.158 53.195 52.037 -0.000 0.000 0.636 26 A CB -0.878 18.064 19.000 -0.096 0.000 0.810 26 A HN 0.595 nan 8.150 nan 0.000 0.448 27 Y N -0.015 120.339 120.300 0.089 0.000 2.680 27 Y HA -0.102 4.448 4.550 0.001 0.000 0.303 27 Y C 2.374 178.387 175.900 0.189 0.000 1.166 27 Y CA 0.791 58.962 58.100 0.118 0.000 1.344 27 Y CB 0.198 38.664 38.460 0.009 0.000 1.002 27 Y HN 0.354 nan 8.280 nan 0.000 0.537 28 Q N -0.303 119.665 119.800 0.279 0.000 2.269 28 Q HA -0.005 4.336 4.340 0.001 0.000 0.201 28 Q C 1.589 177.706 176.000 0.195 0.000 0.946 28 Q CA 0.955 56.894 55.803 0.227 0.000 0.877 28 Q CB -0.005 28.834 28.738 0.168 0.000 0.963 28 Q HN 0.481 nan 8.270 nan 0.000 0.472 29 R N -0.506 120.095 120.500 0.169 0.000 2.317 29 R HA 0.123 4.464 4.340 0.001 0.000 0.208 29 R C 0.022 176.415 176.300 0.156 0.000 0.914 29 R CA -0.391 55.784 56.100 0.125 0.000 1.060 29 R CB -0.013 30.326 30.300 0.065 0.000 1.015 29 R HN -0.008 nan 8.270 nan 0.000 0.498 30 F N 2.836 122.832 119.950 0.076 0.000 2.538 30 F HA -0.024 4.503 4.527 0.001 0.000 0.382 30 F C 0.023 175.885 175.800 0.104 0.000 1.069 30 F CA 0.156 58.215 58.000 0.097 0.000 1.138 30 F CB 0.317 39.434 39.000 0.194 0.000 1.068 30 F HN -0.029 nan 8.300 nan 0.000 0.556 31 E N 8.650 128.699 120.200 -0.252 0.000 2.035 31 E HA 0.137 4.488 4.350 0.001 0.000 0.271 31 E C -1.823 174.635 176.600 -0.236 0.000 0.953 31 E CA -1.706 54.611 56.400 -0.138 0.000 0.777 31 E CB 0.982 30.634 29.700 -0.081 0.000 1.104 31 E HN 0.481 nan 8.360 nan 0.000 0.408 32 P HA -0.268 nan 4.420 nan 0.000 0.217 32 P C 0.998 178.325 177.300 0.045 0.000 1.158 32 P CA 1.423 64.567 63.100 0.075 0.000 0.887 32 P CB 0.217 32.017 31.700 0.167 0.000 0.792 33 R N -1.053 119.461 120.500 0.024 0.000 2.115 33 R HA 0.044 4.385 4.340 0.001 0.000 0.230 33 R C 2.223 178.514 176.300 -0.015 0.000 1.111 33 R CA 1.334 57.442 56.100 0.013 0.000 0.976 33 R CB -0.853 29.473 30.300 0.042 0.000 0.870 33 R HN 0.188 nan 8.270 nan 0.000 0.445 34 A N 0.354 123.153 122.820 -0.035 0.000 1.968 34 A HA -0.169 4.151 4.320 0.001 0.000 0.217 34 A C 1.914 179.470 177.584 -0.047 0.000 1.169 34 A CA 0.720 52.729 52.037 -0.046 0.000 0.638 34 A CB -0.503 18.460 19.000 -0.062 0.000 0.812 34 A HN 0.392 nan 8.150 nan 0.000 0.446 35 Y N 0.599 120.780 120.300 -0.198 0.000 2.163 35 Y HA -0.135 4.416 4.550 0.001 0.000 0.288 35 Y C 1.909 177.772 175.900 -0.062 0.000 1.136 35 Y CA 1.863 59.879 58.100 -0.140 0.000 1.147 35 Y CB -0.270 38.074 38.460 -0.192 0.000 0.987 35 Y HN 0.207 nan 8.280 nan 0.000 0.509 36 L N 0.049 121.254 121.223 -0.029 0.000 2.046 36 L HA -0.221 4.119 4.340 0.001 0.000 0.208 36 L C 2.747 179.481 176.870 -0.227 0.000 1.077 36 L CA 1.836 56.538 54.840 -0.229 0.000 0.747 36 L CB -0.614 41.062 42.059 -0.637 0.000 0.896 36 L HN 0.154 nan 8.230 nan 0.000 0.432 37 R N 0.311 120.725 120.500 -0.143 0.000 2.091 37 R HA -0.171 4.169 4.340 0.001 0.000 0.238 37 R C 2.018 178.249 176.300 -0.114 0.000 1.136 37 R CA 1.764 57.822 56.100 -0.069 0.000 0.959 37 R CB -0.107 30.174 30.300 -0.031 0.000 0.856 37 R HN 0.385 nan 8.270 nan 0.000 0.437 38 N N 0.283 118.879 118.700 -0.174 0.000 2.331 38 N HA -0.076 4.665 4.740 0.001 0.000 0.180 38 N C 0.669 175.984 175.510 -0.325 0.000 1.019 38 N CA 1.034 53.960 53.050 -0.207 0.000 0.881 38 N CB -0.040 38.335 38.487 -0.186 0.000 0.972 38 N HN 0.384 nan 8.380 nan 0.000 0.435 39 N N -1.051 117.358 118.700 -0.485 0.000 2.317 39 N HA 0.071 4.811 4.740 0.001 0.000 0.199 39 N C 0.245 175.227 175.510 -0.880 0.000 1.145 39 N CA 0.231 52.827 53.050 -0.757 0.000 0.882 39 N CB 0.370 38.171 38.487 -1.144 0.000 1.113 39 N HN 0.274 nan 8.380 nan 0.000 0.486 40 Y N 0.569 120.722 120.300 -0.245 0.000 2.527 40 Y HA 0.514 5.065 4.550 0.001 0.000 0.247 40 Y C 0.800 176.733 175.900 0.054 0.000 1.138 40 Y CA -0.558 57.491 58.100 -0.084 0.000 1.228 40 Y CB 0.699 39.022 38.460 -0.230 0.000 1.252 40 Y HN -0.087 nan 8.280 nan 0.000 0.531 41 A N 0.578 123.441 122.820 0.072 0.000 2.281 41 A HA 0.659 4.980 4.320 0.001 0.000 0.329 41 A C -2.605 174.984 177.584 0.008 0.000 1.122 41 A CA -1.904 50.184 52.037 0.084 0.000 0.850 41 A CB 0.264 19.299 19.000 0.058 0.000 1.207 41 A HN -0.102 nan 8.150 nan 0.000 0.495 42 P HA 0.101 nan 4.420 nan 0.000 0.268 42 P C -1.731 175.552 177.300 -0.029 0.000 1.208 42 P CA -0.548 62.541 63.100 -0.019 0.000 0.777 42 P CB 0.320 32.010 31.700 -0.017 0.000 0.875 43 P HA 0.101 nan 4.420 nan 0.000 0.239 43 P C 0.885 178.163 177.300 -0.037 0.000 1.188 43 P CA 0.830 63.926 63.100 -0.006 0.000 0.794 43 P CB 0.493 32.223 31.700 0.050 0.000 0.937 44 R N -0.128 120.314 120.500 -0.097 0.000 2.339 44 R HA 0.092 4.432 4.340 0.001 0.000 0.199 44 R C 1.957 178.168 176.300 -0.148 0.000 1.018 44 R CA 0.991 56.997 56.100 -0.157 0.000 1.036 44 R CB -0.404 29.746 30.300 -0.251 0.000 0.899 44 R HN 0.256 nan 8.270 nan 0.000 0.473 45 G N -0.388 108.364 108.800 -0.081 0.000 2.944 45 G HA2 -0.100 3.861 3.960 0.001 0.000 0.220 45 G HA3 -0.100 3.861 3.960 0.001 0.000 0.220 45 G C -0.214 174.611 174.900 -0.125 0.000 1.100 45 G CA -0.353 44.734 45.100 -0.021 0.000 0.780 45 G HN 0.137 nan 8.290 nan 0.000 0.539 46 D N 0.577 120.917 120.400 -0.100 0.000 2.458 46 D HA 0.135 4.775 4.640 0.001 0.000 0.243 46 D C 1.316 177.502 176.300 -0.189 0.000 1.146 46 D CA 0.188 54.116 54.000 -0.119 0.000 0.877 46 D CB 0.733 41.496 40.800 -0.063 0.000 1.176 46 D HN 0.062 nan 8.370 nan 0.000 0.461 47 L N 3.027 124.100 121.223 -0.249 0.000 2.664 47 L HA 0.113 4.453 4.340 0.001 0.000 0.233 47 L C 2.076 178.832 176.870 -0.189 0.000 1.113 47 L CA -0.375 54.244 54.840 -0.368 0.000 0.896 47 L CB 0.100 41.816 42.059 -0.572 0.000 1.163 47 L HN 0.513 nan 8.230 nan 0.000 0.497 48 C N 0.054 119.304 119.300 -0.083 0.000 2.436 48 C HA -0.121 4.340 4.460 0.001 0.000 0.277 48 C C 1.596 176.591 174.990 0.009 0.000 1.241 48 C CA 0.445 59.458 59.018 -0.009 0.000 1.721 48 C CB -0.820 26.910 27.740 -0.017 0.000 2.043 48 C HN 0.492 nan 8.230 nan 0.000 0.472 49 N N 1.060 119.752 118.700 -0.012 0.000 2.452 49 N HA 0.054 4.794 4.740 0.001 0.000 0.266 49 N C -1.768 173.757 175.510 0.026 0.000 1.175 49 N CA -1.003 52.053 53.050 0.010 0.000 0.945 49 N CB 1.198 39.689 38.487 0.007 0.000 1.063 49 N HN 0.204 nan 8.380 nan 0.000 0.472 50 P HA -0.029 nan 4.420 nan 0.000 0.222 50 P C 0.128 177.493 177.300 0.108 0.000 1.147 50 P CA 0.998 64.151 63.100 0.088 0.000 0.790 50 P CB 0.303 32.058 31.700 0.091 0.000 0.780 51 N N -0.502 118.265 118.700 0.111 0.000 2.313 51 N HA 0.086 4.827 4.740 0.001 0.000 0.207 51 N C 0.956 176.591 175.510 0.209 0.000 1.141 51 N CA 0.258 53.410 53.050 0.170 0.000 0.830 51 N CB 0.015 38.586 38.487 0.139 0.000 1.008 51 N HN 0.109 nan 8.380 nan 0.000 0.481 52 G N -0.341 108.522 108.800 0.106 0.000 2.476 52 G HA2 0.224 4.184 3.960 0.001 0.000 0.286 52 G HA3 0.224 4.184 3.960 0.001 0.000 0.286 52 G C 1.109 175.911 174.900 -0.163 0.000 1.177 52 G CA -0.545 44.577 45.100 0.038 0.000 0.870 52 G HN 0.038 nan 8.290 nan 0.000 0.528 53 V N 2.407 122.082 119.914 -0.398 0.000 2.392 53 V HA -0.085 4.036 4.120 0.001 0.000 0.249 53 V C 2.588 178.524 176.094 -0.265 0.000 1.059 53 V CA 3.130 64.939 62.300 -0.818 0.000 1.051 53 V CB -0.849 30.608 31.823 -0.611 0.000 0.658 53 V HN 0.844 nan 8.190 nan 0.000 0.455 54 G N -0.133 108.554 108.800 -0.189 0.000 2.480 54 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 54 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 54 G C -0.122 174.693 174.900 -0.140 0.000 1.200 54 G CA 1.166 46.180 45.100 -0.143 0.000 0.782 54 G HN 0.528 nan 8.290 nan 0.000 0.554 55 P HA -0.183 nan 4.420 nan 0.000 0.214 55 P C 1.395 178.702 177.300 0.012 0.000 1.163 55 P CA 1.370 64.384 63.100 -0.144 0.000 0.889 55 P CB -0.147 31.506 31.700 -0.080 0.000 0.790 56 W N 0.744 121.947 121.300 -0.161 0.000 2.301 56 W HA -0.297 4.363 4.660 0.001 0.000 0.325 56 W C 2.449 178.886 176.519 -0.136 0.000 1.250 56 W CA 2.819 60.080 57.345 -0.140 0.000 1.261 56 W CB -1.156 28.154 29.460 -0.250 0.000 1.157 56 W HN -0.115 nan 8.180 nan 0.000 0.473 57 A N 0.229 123.018 122.820 -0.051 0.000 1.883 57 A HA -0.209 4.111 4.320 0.001 0.000 0.217 57 A C 2.142 179.605 177.584 -0.202 0.000 1.186 57 A CA 2.006 53.916 52.037 -0.213 0.000 0.624 57 A CB -1.224 17.875 19.000 0.165 0.000 0.822 57 A HN 0.431 nan 8.150 nan 0.000 0.444 58 L N -1.298 119.903 121.223 -0.037 0.000 2.131 58 L HA -0.175 4.165 4.340 0.001 0.000 0.210 58 L C 2.819 179.639 176.870 -0.083 0.000 1.092 58 L CA 1.581 56.436 54.840 0.026 0.000 0.759 58 L CB -0.433 41.699 42.059 0.122 0.000 0.903 58 L HN 0.456 nan 8.230 nan 0.000 0.435 59 R N -0.664 119.736 120.500 -0.167 0.000 2.075 59 R HA -0.147 4.194 4.340 0.001 0.000 0.232 59 R C 2.476 178.542 176.300 -0.390 0.000 1.126 59 R CA 1.642 57.617 56.100 -0.208 0.000 0.963 59 R CB -0.297 29.896 30.300 -0.179 0.000 0.858 59 R HN 0.376 nan 8.270 nan 0.000 0.435 60 C N 0.565 119.444 119.300 -0.701 0.000 2.432 60 C HA -0.082 4.378 4.460 0.001 0.000 0.277 60 C C 2.602 177.070 174.990 -0.869 0.000 1.249 60 C CA 0.619 58.977 59.018 -1.101 0.000 1.725 60 C CB -0.910 25.697 27.740 -1.888 0.000 2.028 60 C HN 0.492 nan 8.230 nan 0.000 0.477 61 L N 0.933 121.849 121.223 -0.512 0.000 1.994 61 L HA -0.161 4.179 4.340 0.001 0.000 0.208 61 L C 2.916 179.812 176.870 0.043 0.000 1.071 61 L CA 1.706 56.490 54.840 -0.094 0.000 0.745 61 L CB -0.911 41.178 42.059 0.050 0.000 0.892 61 L HN 0.346 nan 8.230 nan 0.000 0.431 62 A N -0.201 122.601 122.820 -0.031 0.000 1.873 62 A HA -0.310 4.010 4.320 0.001 0.000 0.218 62 A C 2.204 179.778 177.584 -0.017 0.000 1.193 62 A CA 2.090 54.133 52.037 0.011 0.000 0.629 62 A CB -0.726 18.263 19.000 -0.019 0.000 0.826 62 A HN 0.522 nan 8.150 nan 0.000 0.447 63 Q N -0.951 118.780 119.800 -0.114 0.000 2.030 63 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 63 Q C 2.272 178.161 176.000 -0.185 0.000 0.986 63 Q CA 2.091 57.818 55.803 -0.126 0.000 0.843 63 Q CB -0.728 27.917 28.738 -0.155 0.000 0.904 63 Q HN 0.711 nan 8.270 nan 0.000 0.420 64 T N 1.225 115.595 114.554 -0.307 0.000 2.570 64 T HA -0.202 4.148 4.350 0.001 0.000 0.266 64 T C 1.519 175.824 174.700 -0.657 0.000 1.071 64 T CA 1.726 63.446 62.100 -0.633 0.000 1.172 64 T CB -0.603 67.794 68.868 -0.785 0.000 0.864 64 T HN 0.196 nan 8.240 nan 0.000 0.421 65 F N 1.549 121.238 119.950 -0.434 0.000 2.307 65 F HA 0.049 4.576 4.527 0.001 0.000 0.301 65 F C 2.535 178.145 175.800 -0.316 0.000 1.076 65 F CA 0.576 58.288 58.000 -0.481 0.000 1.383 65 F CB -0.507 38.200 39.000 -0.489 0.000 1.055 65 F HN 0.161 nan 8.300 nan 0.000 0.526 66 A N -0.373 122.438 122.820 -0.015 0.000 2.167 66 A HA -0.096 4.225 4.320 0.001 0.000 0.214 66 A C 2.099 179.691 177.584 0.013 0.000 1.151 66 A CA 1.473 53.536 52.037 0.042 0.000 0.735 66 A CB -1.197 17.820 19.000 0.029 0.000 0.802 66 A HN 0.370 nan 8.150 nan 0.000 0.467 67 T N -3.795 110.723 114.554 -0.060 0.000 3.148 67 T HA 0.321 4.671 4.350 0.001 0.000 0.253 67 T C 1.420 176.133 174.700 0.021 0.000 1.134 67 T CA 0.956 63.050 62.100 -0.009 0.000 1.051 67 T CB -0.514 68.356 68.868 0.002 0.000 0.959 67 T HN 1.510 nan 8.240 nan 0.000 0.525 68 G N 1.466 110.276 108.800 0.016 0.000 2.269 68 G HA2 -0.308 3.652 3.960 0.001 0.000 0.277 68 G HA3 -0.308 3.652 3.960 0.001 0.000 0.277 68 G C 0.491 175.426 174.900 0.058 0.000 1.008 68 G CA 0.732 45.874 45.100 0.071 0.000 0.774 68 G HN 0.644 nan 8.290 nan 0.000 0.511 69 E N -1.530 118.678 120.200 0.015 0.000 2.431 69 E HA 0.213 4.563 4.350 0.001 0.000 0.200 69 E C 0.583 177.203 176.600 0.035 0.000 0.995 69 E CA 0.114 56.572 56.400 0.097 0.000 0.915 69 E CB 0.851 30.689 29.700 0.231 0.000 0.930 69 E HN 0.317 nan 8.360 nan 0.000 0.496 70 V N 2.504 122.311 119.914 -0.179 0.000 2.288 70 V HA 0.231 4.351 4.120 0.001 0.000 0.266 70 V C -0.248 175.935 176.094 0.148 0.000 1.048 70 V CA -0.291 61.919 62.300 -0.149 0.000 0.842 70 V CB 0.454 31.916 31.823 -0.601 0.000 1.064 70 V HN 0.155 nan 8.190 nan 0.000 0.472 71 S N 2.768 118.589 115.700 0.202 0.000 2.688 71 S HA 1.028 5.499 4.470 0.001 0.000 0.275 71 S C -0.199 174.242 174.600 -0.264 0.000 1.175 71 S CA -0.148 57.934 58.200 -0.197 0.000 0.818 71 S CB 2.387 65.538 63.200 -0.083 0.000 1.157 71 S HN 1.298 nan 8.310 nan 0.000 0.482 72 G N 0.353 108.794 108.800 -0.598 0.000 2.441 72 G HA2 0.322 4.282 3.960 0.001 0.000 0.222 72 G HA3 0.322 4.282 3.960 0.001 0.000 0.222 72 G C -0.318 174.428 174.900 -0.257 0.000 1.254 72 G CA -0.032 44.932 45.100 -0.227 0.000 0.959 72 G HN 0.792 nan 8.290 nan 0.000 0.474 73 R N -0.754 119.757 120.500 0.018 0.000 2.167 73 R HA 0.328 4.669 4.340 0.001 0.000 0.195 73 R C 0.999 177.447 176.300 0.247 0.000 1.027 73 R CA 1.449 57.593 56.100 0.072 0.000 1.114 73 R CB 0.266 30.600 30.300 0.058 0.000 1.075 73 R HN 0.782 nan 8.270 nan 0.000 0.538 74 T N -0.860 113.882 114.554 0.313 0.000 2.855 74 T HA 0.576 4.927 4.350 0.001 0.000 0.281 74 T C -0.592 174.281 174.700 0.289 0.000 1.007 74 T CA -0.739 61.527 62.100 0.276 0.000 1.009 74 T CB 1.947 70.899 68.868 0.140 0.000 0.983 74 T HN 0.107 nan 8.240 nan 0.000 0.455 75 L N 2.873 124.144 121.223 0.080 0.000 2.455 75 L HA 0.727 5.068 4.340 0.001 0.000 0.264 75 L C -1.660 175.142 176.870 -0.114 0.000 0.968 75 L CA -1.231 53.495 54.840 -0.189 0.000 0.827 75 L CB 1.697 43.353 42.059 -0.671 0.000 1.317 75 L HN 0.779 nan 8.230 nan 0.000 0.407 76 I N 2.994 123.498 120.570 -0.110 0.000 2.433 76 I HA 0.323 4.494 4.170 0.001 0.000 0.292 76 I C -1.168 174.890 176.117 -0.099 0.000 1.001 76 I CA -0.508 60.745 61.300 -0.078 0.000 1.119 76 I CB 1.952 39.926 38.000 -0.044 0.000 1.289 76 I HN 0.510 nan 8.210 nan 0.000 0.438 77 D N 7.142 127.482 120.400 -0.100 0.000 2.412 77 D HA 0.324 4.964 4.640 0.001 0.000 0.224 77 D C -0.437 175.806 176.300 -0.096 0.000 1.093 77 D CA -0.393 53.538 54.000 -0.116 0.000 0.850 77 D CB 0.823 41.536 40.800 -0.145 0.000 1.046 77 D HN 0.128 nan 8.370 nan 0.000 0.507 78 I N 3.032 123.548 120.570 -0.089 0.000 2.416 78 I HA 0.273 4.444 4.170 0.001 0.000 0.288 78 I C 1.515 177.581 176.117 -0.084 0.000 1.051 78 I CA -0.400 60.852 61.300 -0.079 0.000 1.375 78 I CB 0.187 38.143 38.000 -0.074 0.000 1.407 78 I HN 0.740 nan 8.210 nan 0.000 0.516 79 G N 4.819 113.568 108.800 -0.085 0.000 2.370 79 G HA2 -0.258 3.703 3.960 0.001 0.000 0.293 79 G HA3 -0.258 3.703 3.960 0.001 0.000 0.293 79 G C 0.841 175.690 174.900 -0.084 0.000 0.992 79 G CA 0.501 45.543 45.100 -0.095 0.000 1.247 79 G HN 0.692 nan 8.290 nan 0.000 0.505 80 S N -0.060 115.585 115.700 -0.092 0.000 2.447 80 S HA 0.289 4.759 4.470 0.001 0.000 0.233 80 S C 2.365 176.920 174.600 -0.075 0.000 1.006 80 S CA 1.179 59.316 58.200 -0.106 0.000 0.957 80 S CB -0.274 62.847 63.200 -0.132 0.000 0.773 80 S HN 2.371 nan 8.310 nan 0.000 0.507 81 G N 2.380 111.136 108.800 -0.073 0.000 2.574 81 G HA2 -0.269 3.692 3.960 0.001 0.000 0.282 81 G HA3 -0.269 3.692 3.960 0.001 0.000 0.282 81 G C -2.185 172.721 174.900 0.010 0.000 1.257 81 G CA 0.204 45.271 45.100 -0.055 0.000 0.956 81 G HN 0.342 nan 8.290 nan 0.000 0.560 82 P HA 0.187 nan 4.420 nan 0.000 0.262 82 P C 0.744 178.108 177.300 0.106 0.000 1.304 82 P CA 1.310 64.480 63.100 0.116 0.000 0.859 82 P CB 0.086 31.889 31.700 0.171 0.000 1.310 83 T N -2.343 112.207 114.554 -0.007 0.000 2.927 83 T HA 0.438 4.789 4.350 0.001 0.000 0.281 83 T C 1.052 175.324 174.700 -0.712 0.000 0.998 83 T CA -0.347 61.588 62.100 -0.275 0.000 1.019 83 T CB 1.686 70.434 68.868 -0.200 0.000 1.061 83 T HN -0.117 nan 8.240 nan 0.000 0.518 84 V N -1.674 117.395 119.914 -1.408 0.000 3.332 84 V HA 0.164 4.285 4.120 0.001 0.000 0.263 84 V C 1.954 177.416 176.094 -1.053 0.000 1.562 84 V CA 0.326 61.902 62.300 -1.206 0.000 1.040 84 V CB -1.770 29.152 31.823 -1.502 0.000 0.857 84 V HN 0.953 nan 8.190 nan 0.000 0.428 85 Y N 3.572 123.146 120.300 -1.210 0.000 2.132 85 Y HA -0.338 4.212 4.550 0.001 0.000 0.280 85 Y C 2.470 178.193 175.900 -0.295 0.000 1.193 85 Y CA 2.374 60.131 58.100 -0.572 0.000 1.157 85 Y CB -1.200 37.061 38.460 -0.332 0.000 0.966 85 Y HN 0.439 nan 8.280 nan 0.000 0.511 86 Q N 1.235 120.228 119.800 -1.345 0.000 2.522 86 Q HA -0.148 4.193 4.340 0.001 0.000 0.216 86 Q C 1.388 177.141 176.000 -0.413 0.000 0.986 86 Q CA 1.896 57.185 55.803 -0.857 0.000 0.901 86 Q CB -0.549 27.666 28.738 -0.871 0.000 0.954 86 Q HN 0.780 nan 8.270 nan 0.000 0.502 87 L N -0.473 120.511 121.223 -0.398 0.000 2.817 87 L HA 0.174 4.514 4.340 0.001 0.000 0.248 87 L C 2.049 178.775 176.870 -0.241 0.000 1.133 87 L CA -0.207 54.457 54.840 -0.293 0.000 0.935 87 L CB 0.023 41.918 42.059 -0.273 0.000 1.266 87 L HN 0.032 nan 8.230 nan 0.000 0.535 88 L N -0.166 120.945 121.223 -0.187 0.000 2.021 88 L HA -0.261 4.079 4.340 0.001 0.000 0.215 88 L C 2.400 179.206 176.870 -0.107 0.000 1.074 88 L CA 1.608 56.397 54.840 -0.085 0.000 0.760 88 L CB -0.518 41.549 42.059 0.014 0.000 0.889 88 L HN 0.235 nan 8.230 nan 0.000 0.433 89 S N -0.960 114.636 115.700 -0.173 0.000 2.470 89 S HA 0.086 4.556 4.470 0.001 0.000 0.225 89 S C 2.010 176.257 174.600 -0.588 0.000 1.006 89 S CA 0.691 58.753 58.200 -0.231 0.000 0.934 89 S CB 0.172 63.289 63.200 -0.138 0.000 0.778 89 S HN 0.459 nan 8.310 nan 0.000 0.517 90 A N 1.172 123.481 122.820 -0.851 0.000 1.898 90 A HA -0.102 4.218 4.320 0.001 0.000 0.214 90 A C 2.413 179.807 177.584 -0.315 0.000 1.183 90 A CA 1.292 52.593 52.037 -1.227 0.000 0.622 90 A CB -1.406 17.099 19.000 -0.826 0.000 0.824 90 A HN 0.779 nan 8.150 nan 0.000 0.444 91 C N 0.619 119.815 119.300 -0.172 0.000 2.393 91 C HA -0.076 4.385 4.460 0.001 0.000 0.292 91 C C 2.607 177.615 174.990 0.030 0.000 1.347 91 C CA 1.093 60.101 59.018 -0.017 0.000 1.810 91 C CB -2.068 25.658 27.740 -0.023 0.000 1.899 91 C HN 0.678 nan 8.230 nan 0.000 0.532 92 S N -1.109 114.593 115.700 0.003 0.000 2.593 92 S HA 0.059 4.530 4.470 0.001 0.000 0.217 92 S C 0.940 175.405 174.600 -0.224 0.000 0.966 92 S CA 0.737 58.880 58.200 -0.096 0.000 0.914 92 S CB -0.789 62.316 63.200 -0.158 0.000 0.776 92 S HN 0.844 nan 8.310 nan 0.000 0.523 93 H N -0.601 118.506 119.070 0.061 0.000 2.986 93 H HA 0.480 5.036 4.556 0.001 0.000 0.267 93 H C -0.986 174.176 175.328 -0.276 0.000 1.072 93 H CA -0.259 55.778 56.048 -0.018 0.000 1.202 93 H CB 0.407 30.254 29.762 0.140 0.000 1.535 93 H HN 0.367 nan 8.280 nan 0.000 0.522 94 F N 0.718 120.733 119.950 0.108 0.000 2.562 94 F HA 0.210 4.738 4.527 0.001 0.000 0.319 94 F C 0.950 176.771 175.800 0.034 0.000 1.154 94 F CA -1.196 56.852 58.000 0.080 0.000 0.931 94 F CB 1.775 40.830 39.000 0.092 0.000 1.198 94 F HN 0.115 nan 8.300 nan 0.000 0.444 95 E N -0.262 120.023 120.200 0.141 0.000 2.216 95 E HA -0.070 4.280 4.350 0.001 0.000 0.192 95 E C -0.380 176.274 176.600 0.091 0.000 0.988 95 E CA 0.649 57.099 56.400 0.084 0.000 0.834 95 E CB 0.275 29.998 29.700 0.039 0.000 0.772 95 E HN 0.537 nan 8.360 nan 0.000 0.479 96 D N 0.666 121.140 120.400 0.123 0.000 2.441 96 D HA 0.326 4.967 4.640 0.001 0.000 0.231 96 D C -1.187 175.172 176.300 0.097 0.000 1.073 96 D CA -0.427 53.628 54.000 0.092 0.000 0.850 96 D CB 0.830 41.678 40.800 0.081 0.000 1.062 96 D HN 0.067 nan 8.370 nan 0.000 0.524 97 I N 2.950 123.556 120.570 0.060 0.000 2.433 97 I HA 0.323 4.494 4.170 0.001 0.000 0.292 97 I C -0.252 175.866 176.117 0.003 0.000 1.001 97 I CA -0.668 60.646 61.300 0.023 0.000 1.119 97 I CB 2.233 40.237 38.000 0.008 0.000 1.289 97 I HN 0.260 nan 8.210 nan 0.000 0.438 98 T N 6.969 121.512 114.554 -0.018 0.000 2.791 98 T HA 0.532 4.883 4.350 0.001 0.000 0.288 98 T C -0.127 174.547 174.700 -0.043 0.000 0.999 98 T CA -0.548 61.540 62.100 -0.021 0.000 0.952 98 T CB 0.971 69.830 68.868 -0.014 0.000 0.938 98 T HN 0.370 nan 8.240 nan 0.000 0.444 99 M N 2.947 122.523 119.600 -0.040 0.000 2.409 99 M HA 0.578 5.059 4.480 0.001 0.000 0.329 99 M C 0.573 176.844 176.300 -0.049 0.000 1.180 99 M CA -0.647 54.617 55.300 -0.059 0.000 1.053 99 M CB 1.837 34.401 32.600 -0.060 0.000 1.586 99 M HN 0.777 nan 8.290 nan 0.000 0.461 100 T N -1.667 112.851 114.554 -0.060 0.000 2.778 100 T HA 0.800 5.151 4.350 0.001 0.000 0.293 100 T C -1.625 173.041 174.700 -0.057 0.000 1.144 100 T CA -0.761 61.309 62.100 -0.051 0.000 1.010 100 T CB 2.587 71.427 68.868 -0.047 0.000 1.325 100 T HN 0.744 nan 8.240 nan 0.000 0.515 101 D N -1.524 118.847 120.400 -0.048 0.000 2.855 101 D HA 0.165 4.805 4.640 0.001 0.000 0.247 101 D C -0.484 175.802 176.300 -0.023 0.000 1.066 101 D CA -0.578 53.392 54.000 -0.050 0.000 0.758 101 D CB 0.592 41.353 40.800 -0.066 0.000 2.338 101 D HN 0.462 nan 8.370 nan 0.000 0.460 102 F N 2.415 122.258 119.950 -0.178 0.000 2.259 102 F HA 0.314 4.842 4.527 0.001 0.000 0.298 102 F C 0.170 175.901 175.800 -0.114 0.000 1.088 102 F CA 0.847 58.753 58.000 -0.157 0.000 1.358 102 F CB 0.234 39.098 39.000 -0.226 0.000 1.040 102 F HN 0.305 nan 8.300 nan 0.000 0.505 103 L N 1.006 122.191 121.223 -0.063 0.000 2.312 103 L HA 0.176 4.516 4.340 0.001 0.000 0.281 103 L C 1.429 178.256 176.870 -0.073 0.000 1.070 103 L CA -0.256 54.539 54.840 -0.076 0.000 0.805 103 L CB 1.429 43.508 42.059 0.034 0.000 1.174 103 L HN 0.037 nan 8.230 nan 0.000 0.434 104 E N 2.531 122.685 120.200 -0.078 0.000 2.072 104 E HA -0.174 4.176 4.350 0.001 0.000 0.191 104 E C 1.660 178.270 176.600 0.016 0.000 0.985 104 E CA 1.663 58.038 56.400 -0.042 0.000 0.801 104 E CB 0.105 29.779 29.700 -0.043 0.000 0.750 104 E HN 0.572 nan 8.360 nan 0.000 0.452 105 V N -0.354 119.592 119.914 0.053 0.000 2.332 105 V HA -0.317 3.803 4.120 0.001 0.000 0.248 105 V C 1.864 178.021 176.094 0.105 0.000 1.055 105 V CA 2.357 64.712 62.300 0.092 0.000 1.038 105 V CB -1.147 30.760 31.823 0.139 0.000 0.651 105 V HN 0.258 nan 8.190 nan 0.000 0.450 106 N N 0.358 119.119 118.700 0.101 0.000 2.106 106 N HA -0.088 4.652 4.740 0.001 0.000 0.188 106 N C 2.086 177.636 175.510 0.066 0.000 1.029 106 N CA 1.336 54.445 53.050 0.097 0.000 0.848 106 N CB -0.220 38.303 38.487 0.059 0.000 1.007 106 N HN 0.459 nan 8.380 nan 0.000 0.423 107 R N 1.054 121.574 120.500 0.033 0.000 2.127 107 R HA -0.152 4.189 4.340 0.001 0.000 0.238 107 R C 2.045 178.377 176.300 0.053 0.000 1.134 107 R CA 1.202 57.318 56.100 0.026 0.000 0.975 107 R CB -0.193 30.107 30.300 -0.001 0.000 0.865 107 R HN 0.482 nan 8.270 nan 0.000 0.447 108 Q N 0.073 119.911 119.800 0.062 0.000 2.083 108 Q HA -0.168 4.173 4.340 0.001 0.000 0.198 108 Q C 1.938 178.004 176.000 0.110 0.000 0.969 108 Q CA 1.070 56.919 55.803 0.076 0.000 0.838 108 Q CB -0.029 28.750 28.738 0.068 0.000 0.900 108 Q HN 0.178 nan 8.270 nan 0.000 0.436 109 E N 1.267 121.542 120.200 0.125 0.000 2.160 109 E HA -0.145 4.205 4.350 0.001 0.000 0.195 109 E C 1.744 178.471 176.600 0.211 0.000 0.991 109 E CA 0.923 57.423 56.400 0.167 0.000 0.810 109 E CB -0.148 29.652 29.700 0.166 0.000 0.742 109 E HN 0.282 nan 8.360 nan 0.000 0.466 110 L N -0.912 120.410 121.223 0.166 0.000 2.072 110 L HA 0.007 4.347 4.340 0.001 0.000 0.205 110 L C 2.454 179.462 176.870 0.229 0.000 1.079 110 L CA 1.079 56.028 54.840 0.180 0.000 0.752 110 L CB -0.759 41.352 42.059 0.087 0.000 0.906 110 L HN 0.320 nan 8.230 nan 0.000 0.436 111 G N -0.301 108.594 108.800 0.158 0.000 2.440 111 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 111 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 111 G C 1.734 176.727 174.900 0.155 0.000 1.154 111 G CA 0.419 45.600 45.100 0.135 0.000 0.767 111 G HN 0.236 nan 8.290 nan 0.000 0.552 112 R N -1.192 119.412 120.500 0.174 0.000 2.105 112 R HA -0.128 4.213 4.340 0.001 0.000 0.239 112 R C 2.264 178.695 176.300 0.218 0.000 1.135 112 R CA 1.434 57.635 56.100 0.170 0.000 0.967 112 R CB -0.355 30.050 30.300 0.175 0.000 0.861 112 R HN 0.591 nan 8.270 nan 0.000 0.442 113 W N 1.053 122.433 121.300 0.134 0.000 2.409 113 W HA -0.057 4.604 4.660 0.001 0.000 0.299 113 W C 1.672 178.258 176.519 0.112 0.000 1.203 113 W CA 0.895 58.338 57.345 0.163 0.000 1.298 113 W CB -0.244 29.367 29.460 0.251 0.000 1.127 113 W HN -0.068 nan 8.180 nan 0.000 0.528 114 L N 0.536 121.960 121.223 0.335 0.000 2.079 114 L HA -0.268 4.073 4.340 0.001 0.000 0.210 114 L C 2.399 179.243 176.870 -0.043 0.000 1.081 114 L CA 1.186 56.109 54.840 0.140 0.000 0.752 114 L CB -0.725 41.454 42.059 0.200 0.000 0.896 114 L HN 0.050 nan 8.230 nan 0.000 0.433 115 Q N -0.346 119.448 119.800 -0.010 0.000 2.392 115 Q HA -0.015 4.326 4.340 0.001 0.000 0.203 115 Q C 0.203 176.158 176.000 -0.075 0.000 0.917 115 Q CA 0.161 55.944 55.803 -0.033 0.000 0.939 115 Q CB 0.324 29.065 28.738 0.006 0.000 1.063 115 Q HN 0.446 nan 8.270 nan 0.000 0.516 116 E N 0.779 120.904 120.200 -0.126 0.000 2.759 116 E HA -0.157 4.194 4.350 0.001 0.000 0.280 116 E C -0.805 175.765 176.600 -0.051 0.000 1.009 116 E CA 0.302 56.617 56.400 -0.142 0.000 0.849 116 E CB -0.994 28.616 29.700 -0.151 0.000 1.415 116 E HN 0.496 nan 8.360 nan 0.000 0.412 117 E N 0.307 120.504 120.200 -0.005 0.000 2.371 117 E HA 0.253 4.603 4.350 0.001 0.000 0.257 117 E C -2.202 174.421 176.600 0.037 0.000 1.134 117 E CA -1.677 54.736 56.400 0.022 0.000 0.919 117 E CB 0.305 30.031 29.700 0.042 0.000 1.025 117 E HN -0.048 nan 8.360 nan 0.000 0.438 118 P HA 0.052 nan 4.420 nan 0.000 0.272 118 P C 0.343 177.682 177.300 0.065 0.000 1.223 118 P CA 0.505 63.631 63.100 0.043 0.000 0.784 118 P CB 0.447 32.166 31.700 0.033 0.000 0.923 119 G N 0.437 109.278 108.800 0.068 0.000 2.155 119 G HA2 -0.151 3.809 3.960 0.001 0.000 0.257 119 G HA3 -0.151 3.809 3.960 0.001 0.000 0.257 119 G C 0.415 175.395 174.900 0.135 0.000 0.983 119 G CA 0.035 45.188 45.100 0.087 0.000 0.676 119 G HN 0.831 nan 8.290 nan 0.000 0.528 120 A N -0.410 122.504 122.820 0.157 0.000 2.340 120 A HA 0.681 5.001 4.320 0.001 0.000 0.268 120 A C 0.169 177.926 177.584 0.288 0.000 1.100 120 A CA -0.378 51.819 52.037 0.266 0.000 0.803 120 A CB 0.485 19.662 19.000 0.294 0.000 1.043 120 A HN 1.254 nan 8.150 nan 0.000 0.488 121 F N 1.897 121.970 119.950 0.204 0.000 2.518 121 F HA 0.204 4.732 4.527 0.001 0.000 0.359 121 F C 0.671 176.492 175.800 0.036 0.000 1.118 121 F CA -0.005 57.996 58.000 0.001 0.000 1.287 121 F CB 0.435 39.331 39.000 -0.174 0.000 1.132 121 F HN 0.639 nan 8.300 nan 0.000 0.587 122 N N 5.305 123.448 118.700 -0.928 0.000 2.415 122 N HA 0.080 4.820 4.740 0.001 0.000 0.246 122 N C -0.669 174.433 175.510 -0.681 0.000 1.078 122 N CA -0.271 52.465 53.050 -0.524 0.000 0.942 122 N CB 0.085 38.329 38.487 -0.404 0.000 1.140 122 N HN 0.644 nan 8.380 nan 0.000 0.501 123 W N 1.977 123.294 121.300 0.027 0.000 3.239 123 W HA 0.138 4.798 4.660 0.001 0.000 0.348 123 W C 2.072 178.680 176.519 0.148 0.000 1.183 123 W CA -0.218 57.159 57.345 0.054 0.000 1.819 123 W CB -0.030 29.392 29.460 -0.064 0.000 1.091 123 W HN 0.640 nan 8.180 nan 0.000 0.629 124 S N 0.590 116.396 115.700 0.175 0.000 2.368 124 S HA -0.334 4.137 4.470 0.001 0.000 0.226 124 S C 1.945 176.410 174.600 -0.225 0.000 1.044 124 S CA 1.441 59.507 58.200 -0.222 0.000 1.062 124 S CB -0.616 62.133 63.200 -0.751 0.000 0.931 124 S HN 0.113 nan 8.310 nan 0.000 0.440 125 M N 0.448 119.978 119.600 -0.118 0.000 2.108 125 M HA -0.143 4.337 4.480 0.001 0.000 0.257 125 M C 2.196 178.513 176.300 0.029 0.000 1.071 125 M CA 1.759 57.008 55.300 -0.086 0.000 1.093 125 M CB -1.530 31.029 32.600 -0.067 0.000 1.345 125 M HN 0.425 nan 8.290 nan 0.000 0.403 126 Y N 0.199 120.562 120.300 0.106 0.000 2.184 126 Y HA -0.092 4.459 4.550 0.001 0.000 0.290 126 Y C 2.794 178.808 175.900 0.190 0.000 1.129 126 Y CA 1.495 59.716 58.100 0.201 0.000 1.144 126 Y CB -1.032 37.647 38.460 0.364 0.000 0.995 126 Y HN 0.249 nan 8.280 nan 0.000 0.513 127 S N 0.080 116.003 115.700 0.370 0.000 2.365 127 S HA -0.310 4.160 4.470 0.001 0.000 0.225 127 S C 1.912 176.670 174.600 0.263 0.000 1.039 127 S CA 1.753 60.150 58.200 0.329 0.000 1.033 127 S CB -0.541 62.934 63.200 0.457 0.000 0.887 127 S HN 0.514 nan 8.310 nan 0.000 0.447 128 Q N 0.050 119.935 119.800 0.141 0.000 2.002 128 Q HA -0.217 4.124 4.340 0.001 0.000 0.204 128 Q C 2.174 178.233 176.000 0.098 0.000 0.988 128 Q CA 1.962 57.813 55.803 0.080 0.000 0.843 128 Q CB -0.311 28.350 28.738 -0.129 0.000 0.908 128 Q HN 0.653 nan 8.270 nan 0.000 0.420 129 H N -0.280 118.796 119.070 0.011 0.000 2.387 129 H HA -0.077 4.479 4.556 0.001 0.000 0.299 129 H C 1.829 177.178 175.328 0.036 0.000 1.090 129 H CA 1.482 57.530 56.048 -0.001 0.000 1.332 129 H CB -0.010 29.718 29.762 -0.058 0.000 1.386 129 H HN 0.328 nan 8.280 nan 0.000 0.516 130 A N -0.482 122.450 122.820 0.187 0.000 1.902 130 A HA -0.189 4.132 4.320 0.001 0.000 0.217 130 A C 2.659 180.286 177.584 0.071 0.000 1.181 130 A CA 1.469 53.586 52.037 0.133 0.000 0.623 130 A CB -1.162 17.928 19.000 0.149 0.000 0.818 130 A HN 0.627 nan 8.150 nan 0.000 0.443 131 C N -1.402 117.953 119.300 0.091 0.000 2.429 131 C HA -0.054 4.407 4.460 0.001 0.000 0.277 131 C C 2.536 177.536 174.990 0.017 0.000 1.262 131 C CA 1.106 60.169 59.018 0.074 0.000 1.733 131 C CB -1.401 26.417 27.740 0.131 0.000 2.010 131 C HN 0.675 nan 8.230 nan 0.000 0.483 132 L N 0.990 122.193 121.223 -0.033 0.000 1.994 132 L HA -0.087 4.254 4.340 0.001 0.000 0.208 132 L C 2.250 179.050 176.870 -0.117 0.000 1.071 132 L CA 1.909 56.685 54.840 -0.106 0.000 0.745 132 L CB -0.678 41.238 42.059 -0.239 0.000 0.892 132 L HN 0.316 nan 8.230 nan 0.000 0.431 133 I N -0.661 119.823 120.570 -0.142 0.000 2.208 133 I HA -0.316 3.855 4.170 0.001 0.000 0.245 133 I C 2.388 178.486 176.117 -0.032 0.000 1.097 133 I CA 1.569 62.820 61.300 -0.083 0.000 1.363 133 I CB -0.372 37.612 38.000 -0.028 0.000 1.051 133 I HN 0.383 nan 8.210 nan 0.000 0.413 134 E N 0.581 120.775 120.200 -0.010 0.000 2.072 134 E HA -0.097 4.254 4.350 0.001 0.000 0.191 134 E C 1.380 177.983 176.600 0.005 0.000 0.985 134 E CA 0.845 57.250 56.400 0.009 0.000 0.801 134 E CB -0.142 29.573 29.700 0.025 0.000 0.750 134 E HN 0.585 nan 8.360 nan 0.000 0.452 135 G N 1.370 110.169 108.800 -0.002 0.000 2.246 135 G HA2 -0.327 3.633 3.960 0.001 0.000 0.273 135 G HA3 -0.327 3.633 3.960 0.001 0.000 0.273 135 G C 0.242 175.145 174.900 0.006 0.000 1.055 135 G CA 0.649 45.748 45.100 -0.001 0.000 0.851 135 G HN 0.207 nan 8.290 nan 0.000 0.500 136 K N -0.161 120.245 120.400 0.010 0.000 2.576 136 K HA 0.428 4.748 4.320 0.001 0.000 0.209 136 K C 1.776 178.380 176.600 0.007 0.000 1.049 136 K CA 0.062 56.353 56.287 0.007 0.000 1.140 136 K CB 0.372 32.876 32.500 0.006 0.000 0.871 136 K HN 1.166 nan 8.250 nan 0.000 0.479 137 G N 2.232 111.038 108.800 0.010 0.000 2.244 137 G HA2 -0.359 3.602 3.960 0.001 0.000 0.274 137 G HA3 -0.359 3.602 3.960 0.001 0.000 0.274 137 G C -0.069 174.840 174.900 0.015 0.000 1.002 137 G CA 0.678 45.784 45.100 0.011 0.000 0.740 137 G HN 0.547 nan 8.290 nan 0.000 0.516 138 E N 0.145 120.358 120.200 0.021 0.000 2.338 138 E HA 0.404 4.754 4.350 0.001 0.000 0.272 138 E C 1.336 177.964 176.600 0.047 0.000 1.029 138 E CA -0.405 56.008 56.400 0.023 0.000 0.872 138 E CB 0.329 30.044 29.700 0.025 0.000 1.015 138 E HN 0.635 nan 8.360 nan 0.000 0.417 139 C N 5.242 124.554 119.300 0.020 0.000 2.534 139 C HA 0.338 4.799 4.460 0.001 0.000 0.385 139 C C 1.797 176.818 174.990 0.051 0.000 1.264 139 C CA -0.732 58.297 59.018 0.020 0.000 2.342 139 C CB -0.246 27.437 27.740 -0.094 0.000 2.564 139 C HN 1.068 nan 8.230 nan 0.000 0.603 140 W N 1.237 122.564 121.300 0.046 0.000 2.402 140 W HA -0.022 4.638 4.660 0.001 0.000 0.286 140 W C 1.476 178.040 176.519 0.075 0.000 1.221 140 W CA 1.145 58.534 57.345 0.073 0.000 1.257 140 W CB -1.248 28.272 29.460 0.099 0.000 1.120 140 W HN 0.776 nan 8.180 nan 0.000 0.551 141 Q N 1.364 120.736 119.800 -0.713 0.000 2.096 141 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 141 Q C 1.714 177.583 176.000 -0.219 0.000 0.982 141 Q CA 2.549 57.974 55.803 -0.631 0.000 0.850 141 Q CB -0.585 27.693 28.738 -0.767 0.000 0.901 141 Q HN 0.138 nan 8.270 nan 0.000 0.422 142 D N -0.200 120.105 120.400 -0.159 0.000 2.144 142 D HA -0.145 4.495 4.640 0.001 0.000 0.200 142 D C 1.658 177.955 176.300 -0.004 0.000 0.978 142 D CA 1.085 55.041 54.000 -0.073 0.000 0.833 142 D CB -0.071 40.692 40.800 -0.062 0.000 0.961 142 D HN 0.059 nan 8.370 nan 0.000 0.470 143 K N 1.214 121.645 120.400 0.052 0.000 2.026 143 K HA -0.109 4.212 4.320 0.001 0.000 0.208 143 K C 1.729 178.413 176.600 0.141 0.000 1.048 143 K CA 1.312 57.660 56.287 0.102 0.000 0.929 143 K CB -0.085 32.511 32.500 0.161 0.000 0.713 143 K HN 0.103 nan 8.250 nan 0.000 0.439 144 E N -0.026 120.293 120.200 0.199 0.000 2.106 144 E HA -0.181 4.170 4.350 0.001 0.000 0.192 144 E C 2.227 178.891 176.600 0.105 0.000 0.984 144 E CA 0.815 57.370 56.400 0.259 0.000 0.806 144 E CB -0.136 29.756 29.700 0.319 0.000 0.750 144 E HN 0.283 nan 8.360 nan 0.000 0.458 145 R N 1.201 121.713 120.500 0.021 0.000 2.083 145 R HA -0.222 4.119 4.340 0.001 0.000 0.237 145 R C 2.425 178.728 176.300 0.004 0.000 1.137 145 R CA 1.843 57.928 56.100 -0.024 0.000 0.951 145 R CB -0.111 30.158 30.300 -0.053 0.000 0.851 145 R HN 0.176 nan 8.270 nan 0.000 0.434 146 Q N 0.234 120.047 119.800 0.021 0.000 2.050 146 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 146 Q C 2.183 178.210 176.000 0.046 0.000 0.980 146 Q CA 1.641 57.458 55.803 0.022 0.000 0.840 146 Q CB -0.119 28.627 28.738 0.014 0.000 0.898 146 Q HN 0.307 nan 8.270 nan 0.000 0.424 147 L N 1.090 122.363 121.223 0.084 0.000 1.970 147 L HA -0.215 4.126 4.340 0.001 0.000 0.212 147 L C 2.311 179.256 176.870 0.126 0.000 1.071 147 L CA 1.884 56.790 54.840 0.111 0.000 0.751 147 L CB -0.547 41.624 42.059 0.187 0.000 0.889 147 L HN 0.140 nan 8.230 nan 0.000 0.432 148 R N -0.477 120.109 120.500 0.144 0.000 2.154 148 R HA -0.214 4.126 4.340 0.001 0.000 0.248 148 R C 2.080 178.407 176.300 0.045 0.000 1.155 148 R CA 1.391 57.543 56.100 0.087 0.000 0.979 148 R CB -0.723 29.551 30.300 -0.044 0.000 0.869 148 R HN 0.620 nan 8.270 nan 0.000 0.452 149 A N 0.989 123.828 122.820 0.031 0.000 1.874 149 A HA -0.079 4.242 4.320 0.001 0.000 0.214 149 A C 1.994 179.594 177.584 0.028 0.000 1.189 149 A CA 0.717 52.765 52.037 0.019 0.000 0.615 149 A CB -0.174 18.830 19.000 0.007 0.000 0.830 149 A HN 0.191 nan 8.150 nan 0.000 0.443 150 R N -0.474 120.048 120.500 0.037 0.000 2.280 150 R HA 0.070 4.411 4.340 0.001 0.000 0.207 150 R C -0.272 176.053 176.300 0.042 0.000 1.043 150 R CA 0.209 56.334 56.100 0.042 0.000 1.006 150 R CB -0.225 30.106 30.300 0.052 0.000 0.885 150 R HN 0.275 nan 8.270 nan 0.000 0.467 151 V N 3.080 123.021 119.914 0.044 0.000 2.352 151 V HA 0.004 4.125 4.120 0.001 0.000 0.253 151 V C 0.873 176.987 176.094 0.034 0.000 1.083 151 V CA 0.245 62.567 62.300 0.037 0.000 0.993 151 V CB 0.961 32.816 31.823 0.053 0.000 1.111 151 V HN 0.118 nan 8.190 nan 0.000 0.490 152 K N 4.587 125.003 120.400 0.027 0.000 2.021 152 K HA 0.059 4.380 4.320 0.001 0.000 0.205 152 K C 0.944 177.555 176.600 0.019 0.000 1.047 152 K CA 1.160 57.460 56.287 0.023 0.000 0.943 152 K CB 0.057 32.570 32.500 0.022 0.000 0.725 152 K HN 0.724 nan 8.250 nan 0.000 0.439 153 R N -0.590 119.918 120.500 0.014 0.000 2.888 153 R HA 0.602 4.943 4.340 0.001 0.000 0.264 153 R C -1.012 175.291 176.300 0.005 0.000 1.045 153 R CA -0.803 55.303 56.100 0.010 0.000 0.962 153 R CB 1.477 31.780 30.300 0.005 0.000 1.210 153 R HN -0.232 nan 8.270 nan 0.000 0.479 154 V N 2.641 122.557 119.914 0.003 0.000 2.439 154 V HA 0.316 4.437 4.120 0.001 0.000 0.277 154 V C -0.536 175.552 176.094 -0.011 0.000 1.008 154 V CA -0.636 61.662 62.300 -0.003 0.000 0.846 154 V CB 1.048 32.877 31.823 0.010 0.000 1.031 154 V HN 0.518 nan 8.190 nan 0.000 0.441 155 L N 5.972 127.184 121.223 -0.019 0.000 2.325 155 L HA 0.656 4.997 4.340 0.001 0.000 0.278 155 L C -2.221 174.629 176.870 -0.034 0.000 1.023 155 L CA -2.033 52.793 54.840 -0.023 0.000 0.811 155 L CB 2.006 44.054 42.059 -0.019 0.000 1.249 155 L HN 0.300 nan 8.230 nan 0.000 0.431 156 P HA 0.251 nan 4.420 nan 0.000 0.271 156 P C -0.849 176.430 177.300 -0.035 0.000 1.218 156 P CA 0.041 63.103 63.100 -0.065 0.000 0.780 156 P CB 2.067 33.708 31.700 -0.098 0.000 0.901 157 I N 0.809 121.372 120.570 -0.010 0.000 3.095 157 I HA 0.460 4.630 4.170 0.001 0.000 0.310 157 I C -1.674 174.506 176.117 0.105 0.000 1.196 157 I CA -0.756 60.557 61.300 0.021 0.000 0.985 157 I CB 2.830 40.825 38.000 -0.009 0.000 1.250 157 I HN 0.187 nan 8.210 nan 0.000 0.446 158 D N 4.125 124.569 120.400 0.074 0.000 2.375 158 D HA 0.175 4.816 4.640 0.001 0.000 0.241 158 D C 0.438 176.720 176.300 -0.030 0.000 1.361 158 D CA -0.317 53.727 54.000 0.073 0.000 0.995 158 D CB 1.922 42.829 40.800 0.178 0.000 1.312 158 D HN 0.363 nan 8.370 nan 0.000 0.576 159 V N 2.157 121.967 119.914 -0.174 0.000 3.241 159 V HA -0.051 4.069 4.120 0.001 0.000 0.269 159 V C 1.366 177.465 176.094 0.009 0.000 1.151 159 V CA 1.047 63.269 62.300 -0.130 0.000 1.158 159 V CB -0.738 30.948 31.823 -0.228 0.000 0.764 159 V HN 0.487 nan 8.190 nan 0.000 0.508 160 H N -0.319 118.816 119.070 0.109 0.000 2.512 160 H HA 0.262 4.818 4.556 0.001 0.000 0.279 160 H C 0.908 176.361 175.328 0.208 0.000 0.999 160 H CA 0.477 56.623 56.048 0.163 0.000 1.283 160 H CB 0.125 29.913 29.762 0.043 0.000 1.421 160 H HN 0.505 nan 8.280 nan 0.000 0.554 161 Q N 1.002 120.911 119.800 0.181 0.000 2.261 161 Q HA 0.119 4.459 4.340 0.001 0.000 0.252 161 Q C -1.653 174.195 176.000 -0.253 0.000 0.915 161 Q CA -1.926 53.877 55.803 -0.000 0.000 0.915 161 Q CB 1.080 29.830 28.738 0.020 0.000 1.204 161 Q HN 0.101 nan 8.270 nan 0.000 0.421 162 P HA -0.154 nan 4.420 nan 0.000 0.218 162 P C -0.193 176.944 177.300 -0.272 0.000 1.146 162 P CA 1.458 64.202 63.100 -0.593 0.000 0.813 162 P CB 0.379 31.880 31.700 -0.332 0.000 0.778 163 Q N -1.499 118.211 119.800 -0.150 0.000 2.788 163 Q HA 0.181 4.521 4.340 0.001 0.000 0.285 163 Q C -1.884 174.089 176.000 -0.044 0.000 1.063 163 Q CA -1.845 53.914 55.803 -0.074 0.000 0.958 163 Q CB 0.762 29.469 28.738 -0.052 0.000 1.211 163 Q HN 0.115 nan 8.270 nan 0.000 0.478 164 P HA -0.290 nan 4.420 nan 0.000 0.222 164 P C 0.789 178.088 177.300 -0.001 0.000 1.159 164 P CA 1.607 64.706 63.100 -0.003 0.000 0.920 164 P CB 0.283 31.986 31.700 0.005 0.000 0.793 165 L N -3.695 117.524 121.223 -0.008 0.000 2.341 165 L HA 0.181 4.521 4.340 0.001 0.000 0.214 165 L C 1.511 178.377 176.870 -0.007 0.000 1.115 165 L CA 0.686 55.522 54.840 -0.007 0.000 0.820 165 L CB -0.712 41.342 42.059 -0.010 0.000 0.944 165 L HN 0.214 nan 8.230 nan 0.000 0.452 166 G N -1.186 107.608 108.800 -0.010 0.000 2.341 166 G HA2 -0.058 3.902 3.960 0.001 0.000 0.196 166 G HA3 -0.058 3.902 3.960 0.001 0.000 0.196 166 G C 0.149 175.041 174.900 -0.013 0.000 1.231 166 G CA -0.058 45.036 45.100 -0.010 0.000 1.155 166 G HN 0.071 nan 8.290 nan 0.000 0.529 167 A N -0.627 122.187 122.820 -0.010 0.000 1.941 167 A HA 0.656 4.976 4.320 0.001 0.000 0.214 167 A C 1.837 179.416 177.584 -0.008 0.000 1.368 167 A CA 1.901 53.932 52.037 -0.010 0.000 0.651 167 A CB -0.515 18.480 19.000 -0.009 0.000 1.064 167 A HN 2.277 nan 8.150 nan 0.000 0.492 168 G N 1.428 110.224 108.800 -0.007 0.000 3.161 168 G HA2 0.452 4.412 3.960 0.001 0.000 0.328 168 G HA3 0.452 4.412 3.960 0.001 0.000 0.328 168 G C -0.043 174.854 174.900 -0.005 0.000 1.037 168 G CA 0.471 45.568 45.100 -0.005 0.000 1.416 168 G HN 0.630 nan 8.290 nan 0.000 0.486 169 S N 2.144 117.842 115.700 -0.005 0.000 2.525 169 S HA 0.433 4.903 4.470 0.001 0.000 0.278 169 S C -1.538 173.061 174.600 -0.002 0.000 1.234 169 S CA -1.225 56.972 58.200 -0.005 0.000 1.058 169 S CB 2.240 65.437 63.200 -0.006 0.000 0.983 169 S HN 0.134 nan 8.310 nan 0.000 0.495 170 P HA 0.131 nan 4.420 nan 0.000 0.231 170 P C 0.096 177.399 177.300 0.004 0.000 1.158 170 P CA 0.652 63.753 63.100 0.001 0.000 0.763 170 P CB -0.114 31.586 31.700 0.001 0.000 0.805 171 A N 0.943 123.765 122.820 0.003 0.000 2.362 171 A HA 0.399 4.719 4.320 0.001 0.000 0.276 171 A C -2.279 175.311 177.584 0.011 0.000 1.153 171 A CA -1.456 50.584 52.037 0.006 0.000 0.813 171 A CB -0.506 18.495 19.000 0.001 0.000 1.081 171 A HN 0.002 nan 8.150 nan 0.000 0.507 172 P HA 0.228 nan 4.420 nan 0.000 0.262 172 P C -0.937 176.378 177.300 0.024 0.000 1.199 172 P CA 0.642 63.757 63.100 0.024 0.000 0.763 172 P CB 0.255 31.976 31.700 0.036 0.000 0.790 173 L N 5.752 126.986 121.223 0.018 0.000 2.362 173 L HA 0.591 4.932 4.340 0.001 0.000 0.271 173 L C -1.787 175.092 176.870 0.016 0.000 1.002 173 L CA -1.970 52.879 54.840 0.016 0.000 0.818 173 L CB 1.945 44.009 42.059 0.007 0.000 1.298 173 L HN 0.276 nan 8.230 nan 0.000 0.420 174 P HA 0.430 nan 4.420 nan 0.000 0.286 174 P C -0.727 176.595 177.300 0.036 0.000 1.261 174 P CA -0.445 62.666 63.100 0.019 0.000 0.821 174 P CB 1.715 33.421 31.700 0.010 0.000 1.013 175 A N 1.856 124.700 122.820 0.041 0.000 2.429 175 A HA 0.067 4.388 4.320 0.001 0.000 0.242 175 A C 1.028 178.670 177.584 0.096 0.000 1.088 175 A CA 0.005 52.081 52.037 0.065 0.000 0.784 175 A CB -0.114 18.910 19.000 0.040 0.000 1.038 175 A HN 0.603 nan 8.150 nan 0.000 0.501 176 D N -0.334 120.166 120.400 0.168 0.000 2.289 176 D HA 0.327 4.968 4.640 0.001 0.000 0.207 176 D C 0.555 177.006 176.300 0.251 0.000 0.966 176 D CA 1.727 55.867 54.000 0.234 0.000 0.868 176 D CB 0.267 41.286 40.800 0.366 0.000 0.943 176 D HN 0.734 nan 8.370 nan 0.000 0.514 177 A N -0.213 122.703 122.820 0.159 0.000 2.612 177 A HA 0.668 4.988 4.320 0.001 0.000 0.293 177 A C -1.600 175.952 177.584 -0.052 0.000 1.075 177 A CA -0.597 51.478 52.037 0.062 0.000 0.680 177 A CB 1.097 20.095 19.000 -0.003 0.000 1.279 177 A HN 0.030 nan 8.150 nan 0.000 0.411 178 L N 0.345 121.551 121.223 -0.027 0.000 2.354 178 L HA 0.833 5.173 4.340 0.001 0.000 0.264 178 L C -1.140 175.683 176.870 -0.079 0.000 1.008 178 L CA -1.140 53.669 54.840 -0.052 0.000 0.819 178 L CB 2.299 44.356 42.059 -0.003 0.000 1.339 178 L HN 0.506 nan 8.230 nan 0.000 0.420 179 V N 0.627 120.483 119.914 -0.096 0.000 2.733 179 V HA 0.594 4.714 4.120 0.001 0.000 0.306 179 V C -0.778 175.250 176.094 -0.110 0.000 1.084 179 V CA -0.479 61.760 62.300 -0.102 0.000 0.905 179 V CB 1.973 33.731 31.823 -0.108 0.000 1.010 179 V HN 0.750 nan 8.190 nan 0.000 0.424 180 S N 2.675 118.307 115.700 -0.112 0.000 2.603 180 S HA 0.821 5.291 4.470 0.001 0.000 0.274 180 S C -0.887 173.638 174.600 -0.125 0.000 1.168 180 S CA 0.168 58.305 58.200 -0.105 0.000 0.963 180 S CB 1.458 64.606 63.200 -0.086 0.000 1.078 180 S HN 1.466 nan 8.310 nan 0.000 0.477 181 A N 3.275 126.032 122.820 -0.106 0.000 2.319 181 A HA 0.791 5.111 4.320 0.001 0.000 0.310 181 A C -0.162 177.446 177.584 0.041 0.000 1.152 181 A CA -0.562 51.378 52.037 -0.161 0.000 0.783 181 A CB -0.321 18.650 19.000 -0.048 0.000 1.184 181 A HN 1.465 nan 8.150 nan 0.000 0.474 182 F N 0.380 120.343 119.950 0.021 0.000 3.080 182 F HA -0.295 4.233 4.527 0.001 0.000 0.292 182 F C 1.382 177.221 175.800 0.064 0.000 0.891 182 F CA 0.750 58.779 58.000 0.048 0.000 1.086 182 F CB -1.730 37.322 39.000 0.086 0.000 1.095 182 F HN 0.712 nan 8.300 nan 0.000 0.633 183 C N -0.175 119.219 119.300 0.157 0.000 2.877 183 C HA 0.207 4.668 4.460 0.001 0.000 0.273 183 C C 2.586 177.646 174.990 0.116 0.000 1.717 183 C CA 0.836 59.907 59.018 0.088 0.000 1.786 183 C CB -1.047 26.685 27.740 -0.012 0.000 1.687 183 C HN 0.498 nan 8.230 nan 0.000 0.748 184 L N 2.311 123.589 121.223 0.092 0.000 2.030 184 L HA -0.225 4.116 4.340 0.001 0.000 0.222 184 L C 2.791 179.892 176.870 0.384 0.000 1.082 184 L CA 2.688 57.596 54.840 0.113 0.000 0.785 184 L CB -1.112 40.897 42.059 -0.083 0.000 0.895 184 L HN 0.668 nan 8.230 nan 0.000 0.439 185 E N 0.756 121.279 120.200 0.539 0.000 2.347 185 E HA -0.143 4.208 4.350 0.001 0.000 0.196 185 E C 1.811 178.618 176.600 0.344 0.000 1.008 185 E CA 1.221 57.886 56.400 0.441 0.000 0.852 185 E CB -0.027 29.845 29.700 0.287 0.000 0.783 185 E HN 0.461 nan 8.360 nan 0.000 0.505 186 A N 1.328 124.360 122.820 0.354 0.000 2.251 186 A HA 0.149 4.470 4.320 0.001 0.000 0.209 186 A C 1.812 179.675 177.584 0.466 0.000 1.187 186 A CA 0.693 53.004 52.037 0.458 0.000 0.823 186 A CB -0.002 19.303 19.000 0.509 0.000 0.846 186 A HN 0.266 nan 8.150 nan 0.000 0.486 187 V N -4.020 116.081 119.914 0.311 0.000 3.166 187 V HA 0.401 4.521 4.120 0.001 0.000 0.332 187 V C -0.096 176.184 176.094 0.310 0.000 1.434 187 V CA -0.068 62.392 62.300 0.267 0.000 1.121 187 V CB -0.278 31.531 31.823 -0.022 0.000 1.062 187 V HN 0.120 nan 8.190 nan 0.000 0.489 188 S N 3.175 119.050 115.700 0.292 0.000 2.519 188 S HA 0.583 5.054 4.470 0.001 0.000 0.309 188 S C -1.845 172.868 174.600 0.189 0.000 1.100 188 S CA -0.766 57.590 58.200 0.260 0.000 1.059 188 S CB 2.321 65.718 63.200 0.329 0.000 1.008 188 S HN 0.345 nan 8.310 nan 0.000 0.478 189 P HA 0.039 nan 4.420 nan 0.000 0.227 189 P C -0.305 177.043 177.300 0.079 0.000 1.161 189 P CA 0.850 64.004 63.100 0.091 0.000 0.788 189 P CB -0.084 31.648 31.700 0.053 0.000 0.822 190 D N -3.137 117.315 120.400 0.087 0.000 2.692 190 D HA 0.142 4.783 4.640 0.001 0.000 0.303 190 D C 0.915 177.270 176.300 0.093 0.000 1.278 190 D CA -0.868 53.172 54.000 0.067 0.000 0.852 190 D CB 0.205 41.034 40.800 0.048 0.000 1.375 190 D HN -0.288 nan 8.370 nan 0.000 0.453 191 L N -0.019 121.240 121.223 0.060 0.000 2.042 191 L HA -0.149 4.192 4.340 0.001 0.000 0.210 191 L C 2.502 179.462 176.870 0.150 0.000 1.076 191 L CA 2.042 56.935 54.840 0.089 0.000 0.749 191 L CB -0.584 41.495 42.059 0.033 0.000 0.893 191 L HN 0.716 nan 8.230 nan 0.000 0.432 192 A N -0.797 122.077 122.820 0.091 0.000 1.883 192 A HA -0.243 4.077 4.320 0.001 0.000 0.217 192 A C 2.441 180.066 177.584 0.068 0.000 1.186 192 A CA 2.296 54.375 52.037 0.069 0.000 0.624 192 A CB -0.746 18.280 19.000 0.042 0.000 0.822 192 A HN 0.456 nan 8.150 nan 0.000 0.444 193 S N -0.972 114.777 115.700 0.081 0.000 2.353 193 S HA -0.161 4.309 4.470 0.001 0.000 0.222 193 S C 1.666 176.318 174.600 0.086 0.000 1.035 193 S CA 1.453 59.694 58.200 0.068 0.000 1.025 193 S CB -0.651 62.603 63.200 0.089 0.000 0.902 193 S HN 0.594 nan 8.310 nan 0.000 0.440 194 F N 2.650 122.607 119.950 0.011 0.000 2.045 194 F HA -0.309 4.218 4.527 0.001 0.000 0.297 194 F C 2.626 178.409 175.800 -0.028 0.000 1.114 194 F CA 2.304 60.309 58.000 0.008 0.000 1.207 194 F CB -0.918 38.093 39.000 0.019 0.000 0.964 194 F HN 0.133 nan 8.300 nan 0.000 0.486 195 Q N 0.664 120.505 119.800 0.067 0.000 2.077 195 Q HA -0.232 4.108 4.340 0.001 0.000 0.206 195 Q C 2.344 178.252 176.000 -0.154 0.000 0.989 195 Q CA 2.268 58.046 55.803 -0.042 0.000 0.853 195 Q CB -0.390 28.378 28.738 0.049 0.000 0.907 195 Q HN 0.459 nan 8.270 nan 0.000 0.418 196 R N -0.588 119.810 120.500 -0.170 0.000 2.070 196 R HA -0.066 4.275 4.340 0.001 0.000 0.233 196 R C 2.293 178.206 176.300 -0.644 0.000 1.137 196 R CA 1.261 57.154 56.100 -0.346 0.000 0.945 196 R CB -0.735 29.373 30.300 -0.321 0.000 0.845 196 R HN 0.379 nan 8.270 nan 0.000 0.430 197 A N 1.208 123.721 122.820 -0.512 0.000 2.084 197 A HA -0.170 4.150 4.320 0.001 0.000 0.221 197 A C 2.022 179.438 177.584 -0.280 0.000 1.161 197 A CA 1.127 52.932 52.037 -0.387 0.000 0.653 197 A CB -0.357 18.513 19.000 -0.216 0.000 0.802 197 A HN 0.250 nan 8.150 nan 0.000 0.457 198 L N -0.291 120.737 121.223 -0.324 0.000 2.068 198 L HA -0.031 4.309 4.340 0.001 0.000 0.204 198 L C 1.617 178.448 176.870 -0.065 0.000 1.076 198 L CA 2.274 56.970 54.840 -0.240 0.000 0.753 198 L CB -0.637 41.228 42.059 -0.323 0.000 0.910 198 L HN 0.300 nan 8.230 nan 0.000 0.439 199 D N -0.944 119.415 120.400 -0.068 0.000 2.097 199 D HA -0.218 4.422 4.640 0.001 0.000 0.195 199 D C 1.987 178.359 176.300 0.119 0.000 0.989 199 D CA 1.828 55.848 54.000 0.033 0.000 0.827 199 D CB -0.349 40.475 40.800 0.040 0.000 0.966 199 D HN 0.589 nan 8.370 nan 0.000 0.456 200 H N 0.774 119.832 119.070 -0.020 0.000 2.289 200 H HA -0.114 4.443 4.556 0.001 0.000 0.296 200 H C 2.485 177.801 175.328 -0.020 0.000 1.091 200 H CA 1.281 57.318 56.048 -0.018 0.000 1.274 200 H CB -0.116 29.635 29.762 -0.019 0.000 1.364 200 H HN 0.252 nan 8.280 nan 0.000 0.490 201 I N -1.110 119.522 120.570 0.104 0.000 2.546 201 I HA -0.105 4.066 4.170 0.001 0.000 0.255 201 I C 1.920 178.074 176.117 0.062 0.000 1.163 201 I CA 1.195 62.525 61.300 0.049 0.000 1.457 201 I CB -0.401 37.601 38.000 0.003 0.000 1.092 201 I HN 0.006 nan 8.210 nan 0.000 0.434 202 T N 1.530 116.139 114.554 0.091 0.000 2.803 202 T HA -0.183 4.167 4.350 0.001 0.000 0.269 202 T C 1.974 176.688 174.700 0.023 0.000 1.052 202 T CA 2.341 64.504 62.100 0.105 0.000 1.136 202 T CB -0.688 68.232 68.868 0.086 0.000 0.864 202 T HN 0.738 nan 8.240 nan 0.000 0.467 203 T N 0.891 115.458 114.554 0.021 0.000 2.929 203 T HA 0.032 4.383 4.350 0.001 0.000 0.271 203 T C 1.840 176.539 174.700 -0.002 0.000 1.085 203 T CA 0.735 62.834 62.100 -0.001 0.000 1.125 203 T CB -0.611 68.258 68.868 0.001 0.000 0.874 203 T HN 0.372 nan 8.240 nan 0.000 0.494 204 L N -0.376 120.854 121.223 0.011 0.000 2.418 204 L HA 0.359 4.700 4.340 0.001 0.000 0.218 204 L C 0.911 177.791 176.870 0.015 0.000 1.125 204 L CA -0.116 54.730 54.840 0.010 0.000 0.835 204 L CB -0.316 41.749 42.059 0.010 0.000 0.953 204 L HN 0.279 nan 8.230 nan 0.000 0.454 205 L N 1.067 122.302 121.223 0.020 0.000 2.276 205 L HA 0.265 4.606 4.340 0.001 0.000 0.286 205 L C 0.573 177.443 176.870 0.000 0.000 1.061 205 L CA -0.230 54.626 54.840 0.028 0.000 0.807 205 L CB 0.732 42.831 42.059 0.065 0.000 1.177 205 L HN 0.055 nan 8.230 nan 0.000 0.429 206 R N 6.576 127.083 120.500 0.012 0.000 2.484 206 R HA 0.173 4.514 4.340 0.001 0.000 0.293 206 R C -2.264 174.019 176.300 -0.028 0.000 1.023 206 R CA -1.060 55.039 56.100 -0.002 0.000 1.037 206 R CB 0.155 30.468 30.300 0.021 0.000 0.951 206 R HN 0.513 nan 8.270 nan 0.000 0.418 207 P HA -0.103 nan 4.420 nan 0.000 0.267 207 P C 0.319 177.572 177.300 -0.078 0.000 1.175 207 P CA 1.647 64.700 63.100 -0.079 0.000 0.763 207 P CB 0.357 32.017 31.700 -0.068 0.000 0.795 208 G N 1.195 109.928 108.800 -0.111 0.000 2.189 208 G HA2 -0.201 3.760 3.960 0.001 0.000 0.267 208 G HA3 -0.201 3.760 3.960 0.001 0.000 0.267 208 G C 0.694 175.477 174.900 -0.196 0.000 0.975 208 G CA 0.052 45.072 45.100 -0.133 0.000 0.644 208 G HN 0.903 nan 8.290 nan 0.000 0.537 209 G N -1.279 107.439 108.800 -0.137 0.000 2.621 209 G HA2 0.543 4.503 3.960 0.001 0.000 0.271 209 G HA3 0.543 4.503 3.960 0.001 0.000 0.271 209 G C -0.411 174.389 174.900 -0.167 0.000 1.236 209 G CA -0.444 44.598 45.100 -0.097 0.000 0.958 209 G HN 0.399 nan 8.290 nan 0.000 0.512 210 H N -1.059 118.119 119.070 0.180 0.000 2.524 210 H HA 0.482 5.039 4.556 0.001 0.000 0.353 210 H C -0.977 174.444 175.328 0.153 0.000 1.136 210 H CA -0.474 55.706 56.048 0.220 0.000 1.193 210 H CB 2.181 32.111 29.762 0.280 0.000 1.558 210 H HN 0.315 nan 8.280 nan 0.000 0.515 211 L N 3.470 124.863 121.223 0.283 0.000 2.362 211 L HA 0.417 4.758 4.340 0.001 0.000 0.275 211 L C -1.499 175.368 176.870 -0.004 0.000 0.998 211 L CA -0.463 54.420 54.840 0.072 0.000 0.820 211 L CB 1.171 43.173 42.059 -0.094 0.000 1.270 211 L HN 0.465 nan 8.230 nan 0.000 0.415 212 L N 6.263 127.427 121.223 -0.098 0.000 2.353 212 L HA 0.492 4.832 4.340 0.001 0.000 0.270 212 L C -1.056 175.698 176.870 -0.194 0.000 1.003 212 L CA -0.524 54.194 54.840 -0.205 0.000 0.862 212 L CB 1.574 43.527 42.059 -0.176 0.000 1.221 212 L HN 0.496 nan 8.230 nan 0.000 0.430 213 L N 4.513 125.594 121.223 -0.237 0.000 2.307 213 L HA 0.642 4.982 4.340 0.001 0.000 0.284 213 L C -0.495 176.278 176.870 -0.161 0.000 1.023 213 L CA 0.010 54.769 54.840 -0.135 0.000 0.810 213 L CB 1.519 43.562 42.059 -0.026 0.000 1.231 213 L HN 0.371 nan 8.230 nan 0.000 0.423 214 I N 3.165 123.561 120.570 -0.290 0.000 2.846 214 I HA 0.874 5.044 4.170 0.001 0.000 0.307 214 I C 0.205 175.646 176.117 -1.126 0.000 1.053 214 I CA -0.645 60.290 61.300 -0.608 0.000 1.050 214 I CB 2.198 39.952 38.000 -0.410 0.000 1.239 214 I HN 0.711 nan 8.210 nan 0.000 0.439 215 G N 2.128 109.868 108.800 -1.766 0.000 2.356 215 G HA2 0.565 4.525 3.960 0.001 0.000 0.294 215 G HA3 0.565 4.525 3.960 0.001 0.000 0.294 215 G C -1.900 172.616 174.900 -0.640 0.000 1.423 215 G CA -0.439 43.868 45.100 -1.322 0.000 0.806 215 G HN 0.761 nan 8.290 nan 0.000 0.527 216 A N -0.246 122.650 122.820 0.128 0.000 2.363 216 A HA 0.728 5.048 4.320 0.001 0.000 0.270 216 A C -0.008 177.759 177.584 0.305 0.000 1.121 216 A CA -0.245 51.961 52.037 0.281 0.000 0.800 216 A CB 0.292 19.447 19.000 0.258 0.000 1.052 216 A HN 0.729 nan 8.150 nan 0.000 0.493 217 L N 2.381 123.753 121.223 0.248 0.000 2.264 217 L HA 0.355 4.695 4.340 0.001 0.000 0.289 217 L C 0.160 177.077 176.870 0.078 0.000 1.044 217 L CA -0.325 54.631 54.840 0.193 0.000 0.807 217 L CB 0.917 43.083 42.059 0.179 0.000 1.192 217 L HN 0.863 nan 8.230 nan 0.000 0.425 218 E N 0.690 120.914 120.200 0.040 0.000 2.791 218 E HA -0.239 4.112 4.350 0.001 0.000 0.271 218 E C 0.019 176.624 176.600 0.008 0.000 1.044 218 E CA 0.840 57.247 56.400 0.011 0.000 0.814 218 E CB -1.029 28.671 29.700 -0.000 0.000 1.400 218 E HN 0.780 nan 8.360 nan 0.000 0.423 219 E N 0.481 120.695 120.200 0.022 0.000 2.227 219 E HA 0.332 4.682 4.350 0.001 0.000 0.282 219 E C 0.830 177.454 176.600 0.041 0.000 1.015 219 E CA 0.540 56.934 56.400 -0.010 0.000 0.823 219 E CB 0.717 30.414 29.700 -0.005 0.000 1.081 219 E HN 0.109 nan 8.360 nan 0.000 0.396 220 S N 4.676 120.398 115.700 0.036 0.000 2.540 220 S HA 0.193 4.664 4.470 0.001 0.000 0.222 220 S C -0.143 174.643 174.600 0.309 0.000 1.008 220 S CA -0.743 57.559 58.200 0.170 0.000 0.939 220 S CB 0.022 63.354 63.200 0.219 0.000 0.865 220 S HN 0.609 nan 8.310 nan 0.000 0.499 221 W N -0.004 121.371 121.300 0.124 0.000 3.319 221 W HA 0.563 5.224 4.660 0.001 0.000 0.300 221 W C -2.476 174.157 176.519 0.191 0.000 1.244 221 W CA -1.594 55.811 57.345 0.100 0.000 1.193 221 W CB -0.068 29.402 29.460 0.016 0.000 1.359 221 W HN 0.165 nan 8.180 nan 0.000 0.568 222 Y N 0.494 120.927 120.300 0.223 0.000 2.521 222 Y HA 0.727 5.277 4.550 0.001 0.000 0.332 222 Y C -1.630 174.431 175.900 0.269 0.000 1.121 222 Y CA -1.719 56.405 58.100 0.040 0.000 1.037 222 Y CB 0.897 39.328 38.460 -0.048 0.000 1.330 222 Y HN 0.432 nan 8.280 nan 0.000 0.452 223 L N 3.333 124.734 121.223 0.296 0.000 2.379 223 L HA 0.847 5.187 4.340 0.001 0.000 0.269 223 L C 0.102 177.059 176.870 0.146 0.000 1.084 223 L CA -1.000 53.937 54.840 0.162 0.000 0.802 223 L CB 1.768 43.942 42.059 0.191 0.000 1.175 223 L HN 0.984 nan 8.230 nan 0.000 0.448 224 A N 1.763 124.591 122.820 0.014 0.000 3.453 224 A HA 0.601 4.921 4.320 0.001 0.000 0.262 224 A C 0.325 177.818 177.584 -0.152 0.000 1.026 224 A CA 0.189 52.168 52.037 -0.097 0.000 0.938 224 A CB 0.210 19.013 19.000 -0.327 0.000 1.246 224 A HN 1.022 nan 8.150 nan 0.000 0.546 225 G N 0.791 109.549 108.800 -0.070 0.000 2.596 225 G HA2 -0.264 3.697 3.960 0.001 0.000 0.258 225 G HA3 -0.264 3.697 3.960 0.001 0.000 0.258 225 G C 0.752 175.632 174.900 -0.032 0.000 1.207 225 G CA 0.415 45.483 45.100 -0.053 0.000 0.954 225 G HN 0.393 nan 8.290 nan 0.000 0.551 226 E N 1.409 121.593 120.200 -0.026 0.000 2.158 226 E HA 0.326 4.677 4.350 0.001 0.000 0.191 226 E C 1.758 178.344 176.600 -0.022 0.000 0.982 226 E CA 0.966 57.356 56.400 -0.016 0.000 0.823 226 E CB -0.395 29.303 29.700 -0.002 0.000 0.766 226 E HN 1.050 nan 8.360 nan 0.000 0.468 227 A N 1.811 124.617 122.820 -0.023 0.000 2.440 227 A HA 0.276 4.596 4.320 0.001 0.000 0.251 227 A C 0.286 177.822 177.584 -0.079 0.000 1.089 227 A CA -0.099 51.917 52.037 -0.036 0.000 0.779 227 A CB 0.171 19.178 19.000 0.012 0.000 1.022 227 A HN 0.047 nan 8.150 nan 0.000 0.492 228 R N 3.260 123.696 120.500 -0.106 0.000 2.409 228 R HA 0.482 4.823 4.340 0.001 0.000 0.313 228 R C -1.478 174.707 176.300 -0.191 0.000 0.953 228 R CA -0.650 55.379 56.100 -0.117 0.000 0.849 228 R CB 0.591 30.834 30.300 -0.096 0.000 1.171 228 R HN 0.582 nan 8.270 nan 0.000 0.458 229 L N 3.695 124.722 121.223 -0.326 0.000 2.289 229 L HA 0.375 4.716 4.340 0.001 0.000 0.285 229 L C 0.189 177.007 176.870 -0.085 0.000 1.049 229 L CA -0.357 54.258 54.840 -0.375 0.000 0.804 229 L CB 1.507 43.087 42.059 -0.799 0.000 1.195 229 L HN 0.673 nan 8.230 nan 0.000 0.428 230 T N 3.278 117.830 114.554 -0.002 0.000 2.733 230 T HA 0.502 4.852 4.350 0.001 0.000 0.294 230 T C 0.364 175.155 174.700 0.151 0.000 0.956 230 T CA -0.205 61.958 62.100 0.105 0.000 0.987 230 T CB 1.089 69.997 68.868 0.067 0.000 0.920 230 T HN 0.253 nan 8.240 nan 0.000 0.470 231 V N 3.601 123.639 119.914 0.208 0.000 2.966 231 V HA 0.506 4.626 4.120 0.001 0.000 0.317 231 V C 0.200 176.387 176.094 0.155 0.000 1.070 231 V CA -0.897 61.535 62.300 0.219 0.000 1.008 231 V CB 2.049 34.035 31.823 0.272 0.000 1.070 231 V HN 0.557 nan 8.190 nan 0.000 0.457 232 V N 4.990 124.981 119.914 0.129 0.000 2.348 232 V HA 0.438 4.558 4.120 0.001 0.000 0.270 232 V C -2.152 173.949 176.094 0.012 0.000 1.037 232 V CA -2.060 60.276 62.300 0.060 0.000 0.872 232 V CB 1.586 33.433 31.823 0.039 0.000 1.002 232 V HN 0.841 nan 8.190 nan 0.000 0.464 233 P HA 0.199 nan 4.420 nan 0.000 0.276 233 P C -0.682 176.576 177.300 -0.070 0.000 1.264 233 P CA 0.252 63.349 63.100 -0.006 0.000 0.769 233 P CB 1.192 32.902 31.700 0.017 0.000 0.840 234 V N 1.295 121.146 119.914 -0.105 0.000 2.769 234 V HA 0.744 4.864 4.120 0.001 0.000 0.312 234 V C 0.210 176.224 176.094 -0.132 0.000 1.061 234 V CA -0.870 61.316 62.300 -0.190 0.000 0.931 234 V CB 1.625 33.195 31.823 -0.420 0.000 1.010 234 V HN 0.624 nan 8.190 nan 0.000 0.433 235 S N 1.801 117.419 115.700 -0.138 0.000 2.713 235 S HA 0.400 4.871 4.470 0.001 0.000 0.277 235 S C 0.897 175.401 174.600 -0.160 0.000 1.168 235 S CA 0.355 58.493 58.200 -0.102 0.000 0.994 235 S CB 1.373 64.530 63.200 -0.073 0.000 1.054 235 S HN 1.024 nan 8.310 nan 0.000 0.555 236 E N -0.017 120.117 120.200 -0.111 0.000 2.107 236 E HA -0.146 4.205 4.350 0.001 0.000 0.191 236 E C 1.361 177.885 176.600 -0.127 0.000 0.982 236 E CA 0.951 57.272 56.400 -0.133 0.000 0.809 236 E CB -0.057 29.623 29.700 -0.033 0.000 0.756 236 E HN 0.654 nan 8.360 nan 0.000 0.459 237 E N 0.773 120.922 120.200 -0.085 0.000 2.112 237 E HA -0.134 4.217 4.350 0.001 0.000 0.190 237 E C 1.870 178.424 176.600 -0.077 0.000 0.979 237 E CA 0.721 57.083 56.400 -0.065 0.000 0.814 237 E CB -0.108 29.567 29.700 -0.041 0.000 0.762 237 E HN 0.407 nan 8.360 nan 0.000 0.460 238 E N 0.462 120.603 120.200 -0.098 0.000 2.110 238 E HA -0.112 4.238 4.350 0.001 0.000 0.193 238 E C 2.120 178.660 176.600 -0.101 0.000 0.988 238 E CA 0.857 57.200 56.400 -0.096 0.000 0.804 238 E CB 0.134 29.755 29.700 -0.132 0.000 0.745 238 E HN 0.007 nan 8.360 nan 0.000 0.458 239 V N 0.989 120.788 119.914 -0.191 0.000 2.379 239 V HA -0.220 3.900 4.120 0.001 0.000 0.245 239 V C 2.400 178.419 176.094 -0.124 0.000 1.044 239 V CA 1.613 63.784 62.300 -0.216 0.000 1.036 239 V CB -0.415 31.043 31.823 -0.609 0.000 0.664 239 V HN 0.203 nan 8.190 nan 0.000 0.453 240 R N 0.282 120.710 120.500 -0.120 0.000 2.070 240 R HA -0.196 4.144 4.340 0.001 0.000 0.232 240 R C 2.336 178.618 176.300 -0.031 0.000 1.138 240 R CA 2.167 58.225 56.100 -0.070 0.000 0.936 240 R CB -0.298 29.971 30.300 -0.052 0.000 0.839 240 R HN 0.616 nan 8.270 nan 0.000 0.429 241 E N 0.049 120.236 120.200 -0.022 0.000 2.097 241 E HA -0.234 4.117 4.350 0.001 0.000 0.196 241 E C 1.967 178.581 176.600 0.023 0.000 1.000 241 E CA 1.370 57.770 56.400 -0.000 0.000 0.804 241 E CB -0.219 29.480 29.700 -0.003 0.000 0.740 241 E HN 0.492 nan 8.360 nan 0.000 0.454 242 A N 1.202 124.047 122.820 0.041 0.000 1.940 242 A HA -0.166 4.155 4.320 0.001 0.000 0.219 242 A C 2.204 179.822 177.584 0.056 0.000 1.176 242 A CA 1.113 53.200 52.037 0.082 0.000 0.631 242 A CB -0.581 18.545 19.000 0.210 0.000 0.814 242 A HN 0.141 nan 8.150 nan 0.000 0.446 243 L N -0.731 120.507 121.223 0.025 0.000 2.093 243 L HA -0.133 4.208 4.340 0.001 0.000 0.208 243 L C 2.509 179.463 176.870 0.140 0.000 1.085 243 L CA 0.825 55.679 54.840 0.023 0.000 0.755 243 L CB -0.450 41.558 42.059 -0.086 0.000 0.904 243 L HN 0.256 nan 8.230 nan 0.000 0.435 244 V N -0.181 119.777 119.914 0.073 0.000 2.270 244 V HA -0.272 3.849 4.120 0.001 0.000 0.245 244 V C 2.568 178.697 176.094 0.058 0.000 1.043 244 V CA 1.707 64.045 62.300 0.062 0.000 1.014 244 V CB -0.616 31.222 31.823 0.026 0.000 0.645 244 V HN 0.400 nan 8.190 nan 0.000 0.447 245 R N 0.271 120.799 120.500 0.048 0.000 2.117 245 R HA -0.134 4.206 4.340 0.001 0.000 0.243 245 R C 2.105 178.427 176.300 0.038 0.000 1.143 245 R CA 1.702 57.822 56.100 0.035 0.000 0.968 245 R CB -0.462 29.858 30.300 0.033 0.000 0.863 245 R HN 0.416 nan 8.270 nan 0.000 0.444 246 S N -0.449 115.301 115.700 0.082 0.000 2.701 246 S HA 0.122 4.592 4.470 0.001 0.000 0.220 246 S C 0.868 175.460 174.600 -0.014 0.000 0.954 246 S CA 0.610 58.861 58.200 0.085 0.000 0.936 246 S CB 0.734 64.049 63.200 0.191 0.000 0.777 246 S HN 0.677 nan 8.310 nan 0.000 0.518 247 G N 0.600 109.380 108.800 -0.033 0.000 2.149 247 G HA2 -0.258 3.702 3.960 0.001 0.000 0.235 247 G HA3 -0.258 3.702 3.960 0.001 0.000 0.235 247 G C -0.244 174.506 174.900 -0.249 0.000 1.018 247 G CA -0.211 44.797 45.100 -0.153 0.000 0.728 247 G HN 0.511 nan 8.290 nan 0.000 0.508 248 Y N -0.652 119.620 120.300 -0.048 0.000 2.567 248 Y HA 0.714 5.265 4.550 0.001 0.000 0.333 248 Y C 0.606 176.465 175.900 -0.068 0.000 1.106 248 Y CA -0.994 57.071 58.100 -0.059 0.000 1.157 248 Y CB 1.460 39.888 38.460 -0.054 0.000 1.277 248 Y HN 0.005 nan 8.280 nan 0.000 0.490 249 K N 1.391 121.848 120.400 0.095 0.000 2.358 249 K HA 0.438 4.758 4.320 0.001 0.000 0.260 249 K C -1.580 174.994 176.600 -0.045 0.000 0.956 249 K CA -0.552 55.732 56.287 -0.004 0.000 0.834 249 K CB 1.245 33.712 32.500 -0.056 0.000 1.102 249 K HN 0.542 nan 8.250 nan 0.000 0.431 250 V N 7.045 126.928 119.914 -0.052 0.000 2.377 250 V HA 0.022 4.142 4.120 0.001 0.000 0.254 250 V C 1.531 177.538 176.094 -0.146 0.000 1.060 250 V CA -0.030 62.220 62.300 -0.084 0.000 1.068 250 V CB 0.185 31.979 31.823 -0.048 0.000 1.113 250 V HN 0.701 nan 8.190 nan 0.000 0.484 251 R N 2.321 122.646 120.500 -0.291 0.000 2.075 251 R HA 0.043 4.383 4.340 0.001 0.000 0.232 251 R C 0.460 176.661 176.300 -0.165 0.000 1.126 251 R CA 0.863 56.682 56.100 -0.468 0.000 0.963 251 R CB -0.069 29.414 30.300 -1.361 0.000 0.858 251 R HN 0.755 nan 8.270 nan 0.000 0.435 252 D N -1.543 118.872 120.400 0.025 0.000 2.736 252 D HA 0.399 5.040 4.640 0.001 0.000 0.223 252 D C -1.934 174.470 176.300 0.174 0.000 1.231 252 D CA -0.602 53.512 54.000 0.190 0.000 0.818 252 D CB 1.375 42.428 40.800 0.422 0.000 1.587 252 D HN -0.165 nan 8.370 nan 0.000 0.463 253 L N 2.516 123.858 121.223 0.199 0.000 2.580 253 L HA 0.553 4.894 4.340 0.001 0.000 0.266 253 L C -1.367 175.672 176.870 0.281 0.000 0.955 253 L CA -0.131 54.832 54.840 0.205 0.000 0.886 253 L CB 1.391 43.510 42.059 0.100 0.000 1.263 253 L HN 0.482 nan 8.230 nan 0.000 0.406 254 R N 2.413 123.169 120.500 0.426 0.000 2.854 254 R HA 0.880 5.221 4.340 0.001 0.000 0.271 254 R C -1.008 175.637 176.300 0.575 0.000 0.994 254 R CA -0.986 55.395 56.100 0.469 0.000 0.945 254 R CB 2.395 33.004 30.300 0.515 0.000 1.194 254 R HN 0.475 nan 8.270 nan 0.000 0.476 255 T N 0.995 115.815 114.554 0.442 0.000 2.893 255 T HA 0.320 4.670 4.350 0.001 0.000 0.291 255 T C -1.714 172.975 174.700 -0.018 0.000 1.028 255 T CA -0.560 61.701 62.100 0.269 0.000 0.995 255 T CB 1.157 70.106 68.868 0.135 0.000 1.051 255 T HN 0.443 nan 8.240 nan 0.000 0.470 256 Y N 3.095 123.081 120.300 -0.523 0.000 2.338 256 Y HA 0.599 5.149 4.550 0.001 0.000 0.328 256 Y C -0.846 174.791 175.900 -0.437 0.000 0.965 256 Y CA -1.157 56.413 58.100 -0.883 0.000 1.208 256 Y CB 0.469 37.838 38.460 -1.818 0.000 1.132 256 Y HN 0.566 nan 8.280 nan 0.000 0.469 257 I N 7.262 127.381 120.570 -0.752 0.000 2.396 257 I HA 0.112 4.283 4.170 0.001 0.000 0.289 257 I C 0.113 175.808 176.117 -0.704 0.000 1.056 257 I CA -0.496 60.497 61.300 -0.513 0.000 1.365 257 I CB 0.841 38.634 38.000 -0.345 0.000 1.407 257 I HN 0.637 nan 8.210 nan 0.000 0.509 258 M N 9.748 129.130 119.600 -0.364 0.000 2.252 258 M HA 0.184 4.665 4.480 0.001 0.000 0.348 258 M C -2.298 173.849 176.300 -0.255 0.000 1.334 258 M CA -1.191 53.968 55.300 -0.235 0.000 1.071 258 M CB -0.115 32.415 32.600 -0.116 0.000 1.763 258 M HN 0.212 nan 8.290 nan 0.000 0.452 259 P HA 0.299 nan 4.420 nan 0.000 0.276 259 P C -0.459 176.732 177.300 -0.181 0.000 1.261 259 P CA -0.303 62.680 63.100 -0.195 0.000 0.800 259 P CB 0.577 32.186 31.700 -0.152 0.000 1.066 260 A N 0.960 123.728 122.820 -0.087 0.000 1.969 260 A HA -0.213 4.108 4.320 0.001 0.000 0.218 260 A C 1.827 179.384 177.584 -0.045 0.000 1.169 260 A CA 2.023 54.027 52.037 -0.054 0.000 0.635 260 A CB -1.830 17.165 19.000 -0.009 0.000 0.810 260 A HN 0.838 nan 8.150 nan 0.000 0.445 261 H N -1.498 117.551 119.070 -0.035 0.000 2.546 261 H HA 0.215 4.772 4.556 0.001 0.000 0.277 261 H C 1.137 176.443 175.328 -0.036 0.000 1.004 261 H CA 1.147 57.176 56.048 -0.031 0.000 1.231 261 H CB -0.328 29.418 29.762 -0.026 0.000 1.382 261 H HN 0.357 nan 8.280 nan 0.000 0.580 262 L N 0.295 121.211 121.223 -0.512 0.000 2.628 262 L HA 0.174 4.515 4.340 0.001 0.000 0.229 262 L C 0.177 176.925 176.870 -0.203 0.000 1.137 262 L CA 0.080 54.704 54.840 -0.361 0.000 0.909 262 L CB 0.119 41.940 42.059 -0.396 0.000 1.137 262 L HN 0.319 nan 8.230 nan 0.000 0.470 263 Q N 0.337 120.047 119.800 -0.150 0.000 2.566 263 Q HA 0.061 4.401 4.340 0.001 0.000 0.221 263 Q C 1.182 177.138 176.000 -0.072 0.000 1.195 263 Q CA -0.187 55.551 55.803 -0.108 0.000 0.967 263 Q CB 0.711 29.401 28.738 -0.081 0.000 1.337 263 Q HN 0.219 nan 8.270 nan 0.000 0.553 264 T N -2.359 112.145 114.554 -0.083 0.000 3.100 264 T HA 0.202 4.552 4.350 0.001 0.000 0.253 264 T C 1.328 176.017 174.700 -0.019 0.000 1.118 264 T CA 0.515 62.584 62.100 -0.052 0.000 1.058 264 T CB 0.342 69.168 68.868 -0.071 0.000 0.953 264 T HN 0.683 nan 8.240 nan 0.000 0.515 265 G N 0.968 109.763 108.800 -0.007 0.000 2.213 265 G HA2 -0.335 3.625 3.960 0.001 0.000 0.226 265 G HA3 -0.335 3.625 3.960 0.001 0.000 0.226 265 G C 0.983 175.954 174.900 0.118 0.000 0.992 265 G CA 0.392 45.534 45.100 0.070 0.000 0.632 265 G HN 1.269 nan 8.290 nan 0.000 0.511 266 V N -0.707 119.216 119.914 0.015 0.000 3.380 266 V HA 0.466 4.586 4.120 0.001 0.000 0.268 266 V C 0.452 176.493 176.094 -0.089 0.000 1.168 266 V CA 1.752 64.072 62.300 0.032 0.000 1.156 266 V CB -0.648 31.149 31.823 -0.043 0.000 0.785 266 V HN 0.981 nan 8.190 nan 0.000 0.487 267 D N -0.968 119.197 120.400 -0.392 0.000 2.865 267 D HA 0.225 4.866 4.640 0.001 0.000 0.343 267 D C -0.615 175.091 176.300 -0.990 0.000 1.372 267 D CA 0.186 53.543 54.000 -1.072 0.000 0.862 267 D CB 0.010 40.480 40.800 -0.550 0.000 1.425 267 D HN 0.128 nan 8.370 nan 0.000 0.501 268 D N -0.187 119.586 120.400 -1.045 0.000 2.599 268 D HA 0.159 4.800 4.640 0.001 0.000 0.249 268 D C -0.069 176.060 176.300 -0.286 0.000 1.313 268 D CA -0.360 53.347 54.000 -0.489 0.000 0.815 268 D CB -0.026 40.580 40.800 -0.323 0.000 1.077 268 D HN 0.265 nan 8.370 nan 0.000 0.492 269 V N 1.112 120.860 119.914 -0.276 0.000 2.901 269 V HA -0.023 4.098 4.120 0.001 0.000 0.307 269 V C 0.971 177.003 176.094 -0.104 0.000 1.084 269 V CA 0.484 62.695 62.300 -0.149 0.000 1.184 269 V CB 1.170 32.913 31.823 -0.133 0.000 0.941 269 V HN 0.072 nan 8.190 nan 0.000 0.493 270 K N 4.088 124.453 120.400 -0.059 0.000 2.329 270 K HA 0.381 4.701 4.320 0.001 0.000 0.198 270 K C 0.478 177.039 176.600 -0.065 0.000 1.085 270 K CA 1.026 57.277 56.287 -0.060 0.000 0.961 270 K CB 0.667 33.142 32.500 -0.042 0.000 0.971 270 K HN 0.834 nan 8.250 nan 0.000 0.502 271 G N -0.032 108.756 108.800 -0.019 0.000 2.663 271 G HA2 0.502 4.463 3.960 0.001 0.000 0.299 271 G HA3 0.502 4.463 3.960 0.001 0.000 0.299 271 G C -1.618 173.335 174.900 0.089 0.000 1.372 271 G CA -0.476 44.619 45.100 -0.008 0.000 0.781 271 G HN -0.146 nan 8.290 nan 0.000 0.491 272 V N 0.137 120.112 119.914 0.101 0.000 2.823 272 V HA 0.789 4.910 4.120 0.001 0.000 0.312 272 V C -0.824 175.409 176.094 0.233 0.000 1.072 272 V CA -0.656 61.734 62.300 0.151 0.000 0.937 272 V CB 1.550 33.489 31.823 0.194 0.000 1.013 272 V HN 0.898 nan 8.190 nan 0.000 0.430 273 F N 2.422 122.520 119.950 0.247 0.000 2.579 273 F HA 0.891 5.419 4.527 0.001 0.000 0.324 273 F C -1.362 174.687 175.800 0.415 0.000 1.058 273 F CA -1.774 56.424 58.000 0.331 0.000 0.944 273 F CB 1.694 40.792 39.000 0.164 0.000 1.245 273 F HN 0.391 nan 8.300 nan 0.000 0.477 274 F N 1.946 122.208 119.950 0.520 0.000 2.539 274 F HA 0.834 5.361 4.527 0.001 0.000 0.318 274 F C -1.404 174.574 175.800 0.297 0.000 1.135 274 F CA -0.964 57.182 58.000 0.244 0.000 0.915 274 F CB 1.456 40.462 39.000 0.010 0.000 1.176 274 F HN 0.963 nan 8.300 nan 0.000 0.440 275 A N 5.083 127.584 122.820 -0.532 0.000 2.371 275 A HA 0.634 4.954 4.320 0.001 0.000 0.311 275 A C -2.410 174.821 177.584 -0.589 0.000 1.068 275 A CA -0.470 51.328 52.037 -0.398 0.000 0.744 275 A CB 0.857 19.798 19.000 -0.098 0.000 1.239 275 A HN 0.830 nan 8.150 nan 0.000 0.435 276 W N 3.173 124.174 121.300 -0.500 0.000 2.338 276 W HA 0.679 5.339 4.660 0.000 0.000 0.315 276 W C -0.481 175.944 176.519 -0.155 0.000 1.005 276 W CA -1.195 55.950 57.345 -0.333 0.000 1.380 276 W CB 0.829 30.183 29.460 -0.177 0.000 1.235 276 W HN 0.946 nan 8.180 nan 0.000 0.409 277 A N 4.464 127.338 122.820 0.089 0.000 2.330 277 A HA 0.800 5.121 4.320 0.001 0.000 0.329 277 A C -1.266 176.430 177.584 0.187 0.000 1.135 277 A CA -0.717 51.312 52.037 -0.013 0.000 0.817 277 A CB 1.895 20.734 19.000 -0.268 0.000 1.269 277 A HN 0.575 nan 8.150 nan 0.000 0.469 278 Q N 0.745 120.666 119.800 0.202 0.000 2.274 278 Q HA 0.372 4.712 4.340 0.001 0.000 0.268 278 Q C -1.037 175.007 176.000 0.073 0.000 1.015 278 Q CA -0.566 55.305 55.803 0.114 0.000 0.775 278 Q CB 1.384 30.067 28.738 -0.092 0.000 1.256 278 Q HN 0.695 nan 8.270 nan 0.000 0.442 279 K N 3.118 123.489 120.400 -0.047 0.000 2.419 279 K HA 0.193 4.513 4.320 0.001 0.000 0.282 279 K C -0.859 175.620 176.600 -0.203 0.000 1.056 279 K CA -0.043 56.061 56.287 -0.305 0.000 1.035 279 K CB 0.577 32.888 32.500 -0.315 0.000 0.921 279 K HN 0.467 nan 8.250 nan 0.000 0.472 280 V N 0.000 119.798 119.914 -0.193 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 280 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556