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 2i2r_1_O DATA FIRST_RESID 38 DATA SEQUENCE GLEQLEAQTN FTKRELQVLY RGFKNECPSG VVNEDTFKQI YAQFFPHGDA DATA SEQUENCE STYAHYLFNA FDTTQTGSVK FEDFVTALSI LLRGTVHEKL RWTFNLYDIN DATA SEQUENCE KDGYINKEEM MDIVKAIYDM MGXXXXXXXX XDTPRQHVDV FFQKMDKNKD DATA SEQUENCE GIVTLDEFLE SCQEDDNIMR SLQLFQN 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 38 G HA2 0.000 nan 3.960 nan 0.000 0.244 38 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 38 G C 0.000 174.903 174.900 0.006 0.000 0.946 38 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 39 L N 1.390 122.599 121.223 -0.024 0.000 2.056 39 L HA 0.212 4.552 4.340 0.001 0.000 0.207 39 L C 2.185 179.074 176.870 0.033 0.000 1.078 39 L CA 2.613 57.454 54.840 0.001 0.000 0.749 39 L CB -0.194 41.842 42.059 -0.038 0.000 0.901 39 L HN 0.767 nan 8.230 nan 0.000 0.433 40 E N -1.482 118.729 120.200 0.019 0.000 2.358 40 E HA -0.197 4.154 4.350 0.001 0.000 0.195 40 E C 1.991 178.610 176.600 0.032 0.000 1.010 40 E CA 0.384 56.799 56.400 0.026 0.000 0.856 40 E CB 0.176 29.886 29.700 0.016 0.000 0.795 40 E HN 0.582 nan 8.360 nan 0.000 0.504 41 Q N 0.305 120.125 119.800 0.034 0.000 1.990 41 Q HA -0.113 4.227 4.340 0.001 0.000 0.200 41 Q C 2.174 178.204 176.000 0.051 0.000 0.980 41 Q CA 1.241 57.067 55.803 0.037 0.000 0.832 41 Q CB -0.201 28.559 28.738 0.038 0.000 0.897 41 Q HN 0.285 nan 8.270 nan 0.000 0.427 42 L N 0.539 121.807 121.223 0.074 0.000 2.081 42 L HA -0.281 4.059 4.340 0.001 0.000 0.212 42 L C 2.461 179.390 176.870 0.098 0.000 1.080 42 L CA 1.690 56.592 54.840 0.103 0.000 0.754 42 L CB -0.490 41.670 42.059 0.170 0.000 0.893 42 L HN 0.378 nan 8.230 nan 0.000 0.433 43 E N 0.384 120.639 120.200 0.091 0.000 2.051 43 E HA -0.242 4.109 4.350 0.001 0.000 0.192 43 E C 2.161 178.791 176.600 0.051 0.000 0.991 43 E CA 1.481 57.932 56.400 0.085 0.000 0.799 43 E CB -0.050 29.692 29.700 0.070 0.000 0.748 43 E HN 0.412 nan 8.360 nan 0.000 0.449 44 A N 1.251 124.093 122.820 0.037 0.000 1.841 44 A HA -0.226 4.094 4.320 0.001 0.000 0.214 44 A C 2.153 179.742 177.584 0.007 0.000 1.195 44 A CA 1.743 53.792 52.037 0.020 0.000 0.611 44 A CB -0.806 18.204 19.000 0.017 0.000 0.835 44 A HN 0.555 nan 8.150 nan 0.000 0.443 45 Q N 0.228 120.034 119.800 0.010 0.000 2.373 45 Q HA 0.097 4.438 4.340 0.001 0.000 0.206 45 Q C 0.188 176.170 176.000 -0.029 0.000 0.942 45 Q CA 0.756 56.556 55.803 -0.004 0.000 0.953 45 Q CB -0.507 28.236 28.738 0.008 0.000 1.022 45 Q HN 0.597 nan 8.270 nan 0.000 0.502 46 T N -3.810 110.718 114.554 -0.044 0.000 2.778 46 T HA 0.316 4.666 4.350 0.001 0.000 0.293 46 T C -0.283 174.305 174.700 -0.187 0.000 1.144 46 T CA -0.812 61.204 62.100 -0.139 0.000 1.010 46 T CB 0.917 69.698 68.868 -0.145 0.000 1.325 46 T HN 0.202 nan 8.240 nan 0.000 0.515 47 N N -0.663 117.794 118.700 -0.405 0.000 2.370 47 N HA 0.271 5.011 4.740 0.001 0.000 0.198 47 N C -0.949 174.410 175.510 -0.252 0.000 1.156 47 N CA -0.139 52.710 53.050 -0.335 0.000 0.839 47 N CB -0.099 38.165 38.487 -0.371 0.000 0.989 47 N HN 0.312 nan 8.380 nan 0.000 0.468 48 F N 0.759 120.716 119.950 0.012 0.000 2.425 48 F HA 0.305 4.832 4.527 0.000 0.000 0.331 48 F C 1.312 177.135 175.800 0.038 0.000 1.085 48 F CA -1.783 56.232 58.000 0.025 0.000 1.028 48 F CB 0.670 39.687 39.000 0.029 0.000 1.177 48 F HN -0.150 nan 8.300 nan 0.000 0.487 49 T N -1.359 113.354 114.554 0.266 0.000 2.849 49 T HA 0.245 4.596 4.350 0.001 0.000 0.284 49 T C 1.192 175.974 174.700 0.137 0.000 1.004 49 T CA -0.768 61.425 62.100 0.156 0.000 1.021 49 T CB 1.020 69.959 68.868 0.118 0.000 1.013 49 T HN 0.604 nan 8.240 nan 0.000 0.527 50 K N -0.043 120.415 120.400 0.096 0.000 2.074 50 K HA -0.182 4.138 4.320 0.001 0.000 0.209 50 K C 2.565 179.204 176.600 0.065 0.000 1.048 50 K CA 1.484 57.817 56.287 0.076 0.000 0.926 50 K CB -0.196 32.334 32.500 0.050 0.000 0.713 50 K HN 0.635 nan 8.250 nan 0.000 0.444 51 R N 1.435 121.970 120.500 0.057 0.000 2.094 51 R HA -0.203 4.137 4.340 0.001 0.000 0.239 51 R C 1.864 178.185 176.300 0.034 0.000 1.137 51 R CA 2.058 58.184 56.100 0.042 0.000 0.943 51 R CB -0.055 30.270 30.300 0.042 0.000 0.850 51 R HN 0.250 nan 8.270 nan 0.000 0.433 52 E N 0.341 120.560 120.200 0.033 0.000 2.031 52 E HA -0.205 4.145 4.350 0.001 0.000 0.193 52 E C 2.181 178.744 176.600 -0.061 0.000 0.994 52 E CA 1.482 57.857 56.400 -0.041 0.000 0.800 52 E CB -0.180 29.483 29.700 -0.062 0.000 0.752 52 E HN 0.323 nan 8.360 nan 0.000 0.447 53 L N 1.129 122.370 121.223 0.030 0.000 2.081 53 L HA -0.299 4.042 4.340 0.001 0.000 0.212 53 L C 2.596 179.567 176.870 0.169 0.000 1.080 53 L CA 1.426 56.345 54.840 0.132 0.000 0.754 53 L CB -0.286 41.897 42.059 0.205 0.000 0.893 53 L HN 0.203 nan 8.230 nan 0.000 0.433 54 Q N -1.111 118.747 119.800 0.097 0.000 2.046 54 Q HA -0.183 4.158 4.340 0.001 0.000 0.200 54 Q C 2.340 178.405 176.000 0.107 0.000 0.975 54 Q CA 1.615 57.471 55.803 0.089 0.000 0.836 54 Q CB -0.175 28.589 28.738 0.044 0.000 0.896 54 Q HN 0.377 nan 8.270 nan 0.000 0.428 55 V N 1.264 121.216 119.914 0.063 0.000 2.295 55 V HA -0.275 3.846 4.120 0.001 0.000 0.246 55 V C 2.253 178.394 176.094 0.078 0.000 1.049 55 V CA 1.560 63.887 62.300 0.045 0.000 1.024 55 V CB -0.554 31.271 31.823 0.004 0.000 0.648 55 V HN 0.316 nan 8.190 nan 0.000 0.447 56 L N -1.417 119.866 121.223 0.099 0.000 1.989 56 L HA -0.247 4.094 4.340 0.001 0.000 0.211 56 L C 2.475 179.562 176.870 0.361 0.000 1.071 56 L CA 2.235 57.202 54.840 0.211 0.000 0.749 56 L CB -0.734 41.427 42.059 0.170 0.000 0.890 56 L HN 0.358 nan 8.230 nan 0.000 0.431 57 Y N 0.714 121.160 120.300 0.243 0.000 2.165 57 Y HA -0.276 4.275 4.550 0.000 0.000 0.286 57 Y C 2.785 178.675 175.900 -0.016 0.000 1.155 57 Y CA 1.597 59.657 58.100 -0.066 0.000 1.164 57 Y CB -0.107 38.094 38.460 -0.430 0.000 0.978 57 Y HN -0.004 nan 8.280 nan 0.000 0.513 58 R N -0.608 119.935 120.500 0.072 0.000 2.120 58 R HA -0.121 4.219 4.340 0.001 0.000 0.234 58 R C 2.521 178.785 176.300 -0.061 0.000 1.123 58 R CA 0.945 57.046 56.100 0.001 0.000 0.975 58 R CB -0.847 29.478 30.300 0.041 0.000 0.866 58 R HN 0.516 nan 8.270 nan 0.000 0.446 59 G N 0.860 109.655 108.800 -0.009 0.000 2.453 59 G HA2 -0.310 3.650 3.960 0.001 0.000 0.215 59 G HA3 -0.310 3.650 3.960 0.001 0.000 0.215 59 G C 1.215 176.057 174.900 -0.098 0.000 1.201 59 G CA 0.519 45.608 45.100 -0.018 0.000 0.784 59 G HN 0.245 nan 8.290 nan 0.000 0.545 60 F N 1.406 121.180 119.950 -0.294 0.000 2.069 60 F HA -0.030 4.497 4.527 0.000 0.000 0.298 60 F C 2.589 178.102 175.800 -0.478 0.000 1.113 60 F CA 2.023 59.735 58.000 -0.481 0.000 1.214 60 F CB 0.042 38.758 39.000 -0.473 0.000 0.978 60 F HN -0.037 nan 8.300 nan 0.000 0.474 61 K N 0.482 120.617 120.400 -0.442 0.000 2.360 61 K HA -0.142 4.179 4.320 0.001 0.000 0.201 61 K C 1.461 177.876 176.600 -0.307 0.000 1.046 61 K CA 0.815 56.838 56.287 -0.440 0.000 0.945 61 K CB -0.453 31.782 32.500 -0.442 0.000 0.750 61 K HN 0.403 nan 8.250 nan 0.000 0.464 62 N N 0.241 118.776 118.700 -0.274 0.000 2.402 62 N HA -0.056 4.684 4.740 0.001 0.000 0.174 62 N C 1.222 176.590 175.510 -0.237 0.000 1.027 62 N CA 0.458 53.385 53.050 -0.204 0.000 0.891 62 N CB 0.340 38.744 38.487 -0.139 0.000 1.016 62 N HN 0.123 nan 8.380 nan 0.000 0.439 63 E N 0.309 120.315 120.200 -0.323 0.000 2.216 63 E HA -0.016 4.335 4.350 0.001 0.000 0.192 63 E C 0.781 177.152 176.600 -0.381 0.000 0.988 63 E CA 0.301 56.501 56.400 -0.333 0.000 0.834 63 E CB -0.005 29.477 29.700 -0.363 0.000 0.772 63 E HN 0.407 nan 8.360 nan 0.000 0.479 64 C N -1.586 117.413 119.300 -0.501 0.000 2.607 64 C HA 0.492 4.953 4.460 0.001 0.000 0.350 64 C C -2.231 172.553 174.990 -0.344 0.000 1.101 64 C CA -1.854 56.931 59.018 -0.389 0.000 1.282 64 C CB 1.962 29.462 27.740 -0.401 0.000 1.825 64 C HN -0.084 nan 8.230 nan 0.000 0.460 65 P HA -0.109 nan 4.420 nan 0.000 0.216 65 P C 1.984 179.225 177.300 -0.099 0.000 1.153 65 P CA 2.251 65.267 63.100 -0.139 0.000 0.844 65 P CB 0.162 31.807 31.700 -0.092 0.000 0.787 66 S N -1.015 114.628 115.700 -0.094 0.000 2.509 66 S HA -0.335 4.136 4.470 0.001 0.000 0.285 66 S C 1.916 176.514 174.600 -0.004 0.000 1.185 66 S CA 2.836 61.006 58.200 -0.050 0.000 1.152 66 S CB -1.455 61.706 63.200 -0.065 0.000 1.088 66 S HN 0.409 nan 8.310 nan 0.000 0.446 67 G N -1.138 107.655 108.800 -0.011 0.000 2.284 67 G HA2 -0.293 3.667 3.960 0.001 0.000 0.247 67 G HA3 -0.293 3.667 3.960 0.001 0.000 0.247 67 G C 0.390 175.432 174.900 0.237 0.000 1.012 67 G CA 0.744 45.941 45.100 0.162 0.000 0.618 67 G HN 1.812 nan 8.290 nan 0.000 0.521 68 V N -1.041 118.942 119.914 0.116 0.000 2.409 68 V HA 0.826 4.946 4.120 0.001 0.000 0.291 68 V C 0.184 176.330 176.094 0.086 0.000 1.020 68 V CA -1.167 61.217 62.300 0.139 0.000 0.848 68 V CB 1.914 33.810 31.823 0.122 0.000 0.990 68 V HN 0.593 nan 8.190 nan 0.000 0.430 69 V N 7.126 127.115 119.914 0.124 0.000 2.353 69 V HA 0.348 4.468 4.120 0.001 0.000 0.264 69 V C 0.530 176.827 176.094 0.338 0.000 1.049 69 V CA -0.428 61.926 62.300 0.091 0.000 0.896 69 V CB 0.362 32.151 31.823 -0.057 0.000 1.025 69 V HN 1.090 nan 8.190 nan 0.000 0.475 70 N N 3.597 122.461 118.700 0.273 0.000 2.448 70 N HA 0.155 4.895 4.740 0.001 0.000 0.274 70 N C 0.890 176.553 175.510 0.255 0.000 1.239 70 N CA -0.677 52.544 53.050 0.285 0.000 0.982 70 N CB 1.266 39.806 38.487 0.087 0.000 1.199 70 N HN 0.564 nan 8.380 nan 0.000 0.576 71 E N -0.588 119.534 120.200 -0.130 0.000 2.150 71 E HA -0.186 4.165 4.350 0.001 0.000 0.193 71 E C 0.234 176.922 176.600 0.147 0.000 0.985 71 E CA 1.263 57.626 56.400 -0.061 0.000 0.814 71 E CB 0.030 29.494 29.700 -0.393 0.000 0.752 71 E HN 0.520 nan 8.360 nan 0.000 0.466 72 D N -0.295 120.146 120.400 0.069 0.000 2.097 72 D HA -0.170 4.470 4.640 0.001 0.000 0.195 72 D C 2.127 178.497 176.300 0.116 0.000 0.989 72 D CA 2.174 56.221 54.000 0.079 0.000 0.827 72 D CB -0.792 40.027 40.800 0.033 0.000 0.966 72 D HN 0.331 nan 8.370 nan 0.000 0.456 73 T N -1.084 113.529 114.554 0.098 0.000 2.720 73 T HA -0.223 4.127 4.350 0.001 0.000 0.268 73 T C 1.960 176.738 174.700 0.130 0.000 1.037 73 T CA 0.732 62.864 62.100 0.054 0.000 1.144 73 T CB -0.832 68.014 68.868 -0.036 0.000 0.864 73 T HN -0.020 nan 8.240 nan 0.000 0.444 74 F N 3.217 123.259 119.950 0.153 0.000 2.091 74 F HA -0.018 4.509 4.527 0.001 0.000 0.299 74 F C 3.008 179.001 175.800 0.321 0.000 1.103 74 F CA 1.625 59.784 58.000 0.265 0.000 1.228 74 F CB -1.074 38.126 39.000 0.332 0.000 0.984 74 F HN 0.369 nan 8.300 nan 0.000 0.477 75 K N 0.549 121.221 120.400 0.454 0.000 1.978 75 K HA -0.242 4.078 4.320 0.001 0.000 0.214 75 K C 1.794 178.581 176.600 0.311 0.000 1.049 75 K CA 1.927 58.417 56.287 0.338 0.000 0.939 75 K CB -1.687 30.935 32.500 0.204 0.000 0.721 75 K HN 0.661 nan 8.250 nan 0.000 0.441 76 Q N -0.037 119.885 119.800 0.203 0.000 2.364 76 Q HA 0.098 4.438 4.340 0.001 0.000 0.207 76 Q C 1.950 178.017 176.000 0.111 0.000 0.970 76 Q CA 1.397 57.280 55.803 0.133 0.000 0.888 76 Q CB -0.457 28.324 28.738 0.072 0.000 0.951 76 Q HN 0.608 nan 8.270 nan 0.000 0.469 77 I N -0.463 120.186 120.570 0.131 0.000 2.830 77 I HA -0.174 3.996 4.170 0.001 0.000 0.263 77 I C 0.975 177.055 176.117 -0.062 0.000 1.230 77 I CA 0.913 62.214 61.300 0.001 0.000 1.480 77 I CB 0.014 37.962 38.000 -0.087 0.000 1.095 77 I HN 0.179 nan 8.210 nan 0.000 0.455 78 Y N -0.186 120.204 120.300 0.150 0.000 2.458 78 Y HA 0.275 4.825 4.550 0.001 0.000 0.254 78 Y C 2.415 178.374 175.900 0.099 0.000 1.120 78 Y CA 0.318 58.508 58.100 0.149 0.000 1.282 78 Y CB -0.267 38.327 38.460 0.223 0.000 1.109 78 Y HN 0.028 nan 8.280 nan 0.000 0.526 79 A N 0.363 123.305 122.820 0.203 0.000 1.971 79 A HA -0.354 3.966 4.320 0.001 0.000 0.222 79 A C 1.929 179.566 177.584 0.087 0.000 1.182 79 A CA 2.441 54.554 52.037 0.128 0.000 0.649 79 A CB -0.510 18.545 19.000 0.092 0.000 0.818 79 A HN 0.480 nan 8.150 nan 0.000 0.458 80 Q N -1.727 118.105 119.800 0.053 0.000 2.020 80 Q HA 0.078 4.418 4.340 0.001 0.000 0.198 80 Q C 2.197 178.217 176.000 0.034 0.000 0.974 80 Q CA 1.902 57.718 55.803 0.023 0.000 0.829 80 Q CB -0.963 27.765 28.738 -0.016 0.000 0.894 80 Q HN 0.752 nan 8.270 nan 0.000 0.433 81 F N 0.350 120.320 119.950 0.033 0.000 2.065 81 F HA -0.189 4.338 4.527 0.001 0.000 0.290 81 F C 1.252 177.093 175.800 0.068 0.000 1.079 81 F CA 1.878 59.914 58.000 0.059 0.000 1.261 81 F CB -1.426 37.688 39.000 0.190 0.000 0.968 81 F HN 0.211 nan 8.300 nan 0.000 0.496 82 F N -0.075 119.925 119.950 0.083 0.000 2.563 82 F HA 0.700 5.228 4.527 0.001 0.000 0.316 82 F C -1.187 174.660 175.800 0.078 0.000 1.076 82 F CA -2.054 55.987 58.000 0.069 0.000 0.921 82 F CB 0.619 39.656 39.000 0.061 0.000 1.209 82 F HN -0.059 nan 8.300 nan 0.000 0.462 83 P HA -0.112 nan 4.420 nan 0.000 0.198 83 P C 0.250 177.648 177.300 0.162 0.000 1.043 83 P CA 2.205 65.361 63.100 0.094 0.000 0.892 83 P CB -0.285 31.456 31.700 0.069 0.000 0.701 84 H N -0.289 118.786 119.070 0.008 0.000 2.508 84 H HA 0.661 5.217 4.556 0.000 0.000 0.224 84 H C 0.137 175.470 175.328 0.009 0.000 1.723 84 H CA -1.149 54.905 56.048 0.010 0.000 1.251 84 H CB -0.849 28.916 29.762 0.006 0.000 1.627 84 H HN 0.150 nan 8.280 nan 0.000 0.543 85 G N 0.127 108.950 108.800 0.039 0.000 2.714 85 G HA2 0.324 4.284 3.960 0.001 0.000 0.292 85 G HA3 0.324 4.284 3.960 0.001 0.000 0.292 85 G C -1.448 173.463 174.900 0.019 0.000 1.308 85 G CA -0.828 44.259 45.100 -0.022 0.000 0.964 85 G HN 0.406 nan 8.290 nan 0.000 0.484 86 D N 0.159 120.566 120.400 0.011 0.000 2.462 86 D HA 0.435 5.076 4.640 0.001 0.000 0.245 86 D C 0.433 176.764 176.300 0.051 0.000 1.122 86 D CA -0.570 53.452 54.000 0.037 0.000 0.864 86 D CB 1.672 42.485 40.800 0.022 0.000 1.098 86 D HN 0.374 nan 8.370 nan 0.000 0.541 87 A N 3.220 126.094 122.820 0.091 0.000 2.415 87 A HA 0.067 4.388 4.320 0.001 0.000 0.248 87 A C 1.851 179.522 177.584 0.145 0.000 1.299 87 A CA 0.144 52.249 52.037 0.113 0.000 0.899 87 A CB 0.055 19.147 19.000 0.153 0.000 0.997 87 A HN 0.501 nan 8.150 nan 0.000 0.506 88 S N 0.847 116.613 115.700 0.110 0.000 2.359 88 S HA -0.229 4.241 4.470 0.001 0.000 0.222 88 S C 2.335 176.998 174.600 0.104 0.000 1.038 88 S CA 2.966 61.228 58.200 0.103 0.000 1.051 88 S CB -0.602 62.638 63.200 0.067 0.000 0.944 88 S HN 0.843 nan 8.310 nan 0.000 0.433 89 T N -1.598 113.001 114.554 0.075 0.000 2.821 89 T HA -0.135 4.216 4.350 0.001 0.000 0.267 89 T C 1.756 176.483 174.700 0.044 0.000 1.046 89 T CA 1.429 63.568 62.100 0.066 0.000 1.139 89 T CB -0.949 67.913 68.868 -0.010 0.000 0.871 89 T HN 0.602 nan 8.240 nan 0.000 0.454 90 Y N 2.477 122.702 120.300 -0.125 0.000 2.181 90 Y HA 0.112 4.662 4.550 0.000 0.000 0.288 90 Y C 2.738 178.602 175.900 -0.060 0.000 1.146 90 Y CA 0.907 58.905 58.100 -0.170 0.000 1.164 90 Y CB -0.889 37.459 38.460 -0.186 0.000 0.982 90 Y HN 0.298 nan 8.280 nan 0.000 0.515 91 A N -0.069 122.741 122.820 -0.018 0.000 1.927 91 A HA -0.368 3.952 4.320 0.001 0.000 0.220 91 A C 2.050 179.565 177.584 -0.115 0.000 1.185 91 A CA 2.366 54.354 52.037 -0.081 0.000 0.639 91 A CB -1.462 17.628 19.000 0.150 0.000 0.820 91 A HN 0.784 nan 8.150 nan 0.000 0.451 92 H N -1.915 117.141 119.070 -0.024 0.000 2.321 92 H HA -0.160 4.396 4.556 0.001 0.000 0.300 92 H C 1.752 177.101 175.328 0.035 0.000 1.087 92 H CA 2.244 58.316 56.048 0.040 0.000 1.319 92 H CB -0.342 29.492 29.762 0.121 0.000 1.379 92 H HN 0.526 nan 8.280 nan 0.000 0.501 93 Y N -0.527 119.556 120.300 -0.361 0.000 2.200 93 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 93 Y C 2.472 178.077 175.900 -0.491 0.000 1.137 93 Y CA 0.861 58.701 58.100 -0.433 0.000 1.163 93 Y CB -0.879 37.389 38.460 -0.320 0.000 0.988 93 Y HN 0.259 nan 8.280 nan 0.000 0.518 94 L N -0.735 120.182 121.223 -0.509 0.000 2.046 94 L HA -0.206 4.134 4.340 0.001 0.000 0.208 94 L C 2.208 178.896 176.870 -0.303 0.000 1.077 94 L CA 1.474 56.026 54.840 -0.480 0.000 0.747 94 L CB -1.270 40.386 42.059 -0.671 0.000 0.896 94 L HN 0.204 nan 8.230 nan 0.000 0.432 95 F N 1.447 121.068 119.950 -0.549 0.000 2.026 95 F HA -0.291 4.236 4.527 0.001 0.000 0.296 95 F C 2.009 177.752 175.800 -0.094 0.000 1.133 95 F CA 2.026 59.814 58.000 -0.353 0.000 1.188 95 F CB -0.492 38.347 39.000 -0.270 0.000 0.968 95 F HN 0.493 nan 8.300 nan 0.000 0.476 96 N N 0.535 119.261 118.700 0.043 0.000 2.485 96 N HA 0.097 4.837 4.740 0.001 0.000 0.199 96 N C 0.835 176.224 175.510 -0.201 0.000 1.236 96 N CA 0.689 53.705 53.050 -0.057 0.000 0.852 96 N CB -0.442 38.007 38.487 -0.063 0.000 1.018 96 N HN 0.313 nan 8.380 nan 0.000 0.457 97 A N -0.497 122.172 122.820 -0.252 0.000 1.975 97 A HA 0.195 4.516 4.320 0.001 0.000 0.215 97 A C 0.819 178.139 177.584 -0.440 0.000 1.170 97 A CA 0.362 52.139 52.037 -0.433 0.000 0.656 97 A CB -0.326 18.313 19.000 -0.600 0.000 0.821 97 A HN 0.216 nan 8.150 nan 0.000 0.449 98 F N -0.910 118.884 119.950 -0.261 0.000 2.451 98 F HA 0.300 4.828 4.527 0.000 0.000 0.174 98 F C 1.195 176.869 175.800 -0.211 0.000 0.806 98 F CA 0.395 58.284 58.000 -0.184 0.000 0.999 98 F CB -0.818 38.081 39.000 -0.168 0.000 2.275 98 F HN 0.130 nan 8.300 nan 0.000 0.714 99 D N -0.581 119.832 120.400 0.021 0.000 2.782 99 D HA -0.185 4.455 4.640 0.001 0.000 0.231 99 D C 1.044 177.363 176.300 0.032 0.000 1.163 99 D CA 1.018 55.018 54.000 0.001 0.000 0.680 99 D CB -0.773 40.044 40.800 0.028 0.000 1.062 99 D HN 0.388 nan 8.370 nan 0.000 0.425 100 T N -2.631 111.952 114.554 0.048 0.000 2.867 100 T HA -0.136 4.214 4.350 0.001 0.000 0.268 100 T C 1.978 176.701 174.700 0.039 0.000 1.057 100 T CA 1.533 63.647 62.100 0.024 0.000 1.136 100 T CB -0.116 68.764 68.868 0.021 0.000 0.874 100 T HN 0.268 nan 8.240 nan 0.000 0.466 101 T N 1.002 115.592 114.554 0.059 0.000 2.951 101 T HA -0.051 4.299 4.350 0.001 0.000 0.268 101 T C 0.742 175.474 174.700 0.053 0.000 1.073 101 T CA 0.473 62.607 62.100 0.057 0.000 1.134 101 T CB -0.186 68.723 68.868 0.069 0.000 0.884 101 T HN 0.185 nan 8.240 nan 0.000 0.479 102 Q N 0.370 120.204 119.800 0.057 0.000 2.478 102 Q HA -0.143 4.198 4.340 0.001 0.000 0.286 102 Q C 0.660 176.703 176.000 0.072 0.000 1.299 102 Q CA 0.877 56.717 55.803 0.062 0.000 0.826 102 Q CB -2.446 26.319 28.738 0.045 0.000 1.199 102 Q HN 0.529 nan 8.270 nan 0.000 0.451 103 T N -2.378 112.227 114.554 0.085 0.000 3.243 103 T HA 0.430 4.780 4.350 0.001 0.000 0.264 103 T C 1.361 176.129 174.700 0.113 0.000 1.000 103 T CA 1.480 63.632 62.100 0.087 0.000 0.901 103 T CB -0.117 68.800 68.868 0.081 0.000 1.083 103 T HN 0.745 nan 8.240 nan 0.000 0.559 104 G N 0.991 109.874 108.800 0.139 0.000 2.458 104 G HA2 -0.253 3.707 3.960 0.001 0.000 0.237 104 G HA3 -0.253 3.707 3.960 0.001 0.000 0.237 104 G C 0.310 175.392 174.900 0.303 0.000 1.113 104 G CA 0.460 45.669 45.100 0.182 0.000 0.655 104 G HN 0.956 nan 8.290 nan 0.000 0.513 105 S N -1.069 114.786 115.700 0.259 0.000 2.627 105 S HA 0.677 5.148 4.470 0.001 0.000 0.283 105 S C -0.375 174.325 174.600 0.167 0.000 1.127 105 S CA 0.237 58.631 58.200 0.324 0.000 0.863 105 S CB 1.905 65.253 63.200 0.247 0.000 1.121 105 S HN 1.750 nan 8.310 nan 0.000 0.479 106 V N 0.879 120.860 119.914 0.113 0.000 2.348 106 V HA 0.915 5.035 4.120 0.001 0.000 0.270 106 V C 0.150 176.314 176.094 0.116 0.000 1.037 106 V CA -0.507 61.798 62.300 0.009 0.000 0.872 106 V CB -0.033 31.652 31.823 -0.230 0.000 1.002 106 V HN 1.065 nan 8.190 nan 0.000 0.464 107 K N 3.238 123.709 120.400 0.118 0.000 2.107 107 K HA 0.509 4.830 4.320 0.001 0.000 0.251 107 K C 0.420 177.054 176.600 0.057 0.000 1.012 107 K CA 0.035 56.411 56.287 0.147 0.000 0.920 107 K CB 0.274 32.854 32.500 0.134 0.000 1.033 107 K HN 0.907 nan 8.250 nan 0.000 0.478 108 F N 1.540 121.330 119.950 -0.268 0.000 2.120 108 F HA -0.246 4.282 4.527 0.000 0.000 0.300 108 F C 2.331 178.016 175.800 -0.191 0.000 1.095 108 F CA 2.754 60.311 58.000 -0.738 0.000 1.249 108 F CB 0.252 38.770 39.000 -0.803 0.000 0.995 108 F HN 0.795 nan 8.300 nan 0.000 0.480 109 E N 0.130 120.335 120.200 0.008 0.000 2.130 109 E HA -0.252 4.098 4.350 0.001 0.000 0.196 109 E C 1.680 178.266 176.600 -0.022 0.000 0.998 109 E CA 1.615 58.009 56.400 -0.010 0.000 0.806 109 E CB -1.019 28.741 29.700 0.099 0.000 0.738 109 E HN 0.493 nan 8.360 nan 0.000 0.459 110 D N 0.884 121.317 120.400 0.054 0.000 2.084 110 D HA -0.151 4.489 4.640 0.001 0.000 0.194 110 D C 1.847 178.300 176.300 0.255 0.000 0.990 110 D CA 0.953 55.063 54.000 0.182 0.000 0.826 110 D CB -0.749 40.197 40.800 0.244 0.000 0.971 110 D HN 0.224 nan 8.370 nan 0.000 0.453 111 F N 1.895 121.821 119.950 -0.039 0.000 2.120 111 F HA -0.267 4.260 4.527 0.000 0.000 0.300 111 F C 2.192 177.913 175.800 -0.132 0.000 1.095 111 F CA 1.665 59.640 58.000 -0.041 0.000 1.249 111 F CB -0.045 38.786 39.000 -0.282 0.000 0.995 111 F HN -0.086 nan 8.300 nan 0.000 0.480 112 V N -2.783 117.003 119.914 -0.213 0.000 2.488 112 V HA -0.140 3.980 4.120 0.001 0.000 0.246 112 V C 2.059 178.120 176.094 -0.056 0.000 1.046 112 V CA 1.817 64.011 62.300 -0.175 0.000 1.053 112 V CB -1.566 30.123 31.823 -0.223 0.000 0.679 112 V HN 0.388 nan 8.190 nan 0.000 0.458 113 T N 1.722 116.245 114.554 -0.052 0.000 2.652 113 T HA -0.157 4.194 4.350 0.001 0.000 0.267 113 T C 2.255 176.895 174.700 -0.100 0.000 1.039 113 T CA 2.213 64.281 62.100 -0.052 0.000 1.153 113 T CB -0.842 68.031 68.868 0.008 0.000 0.863 113 T HN 0.769 nan 8.240 nan 0.000 0.428 114 A N 1.337 124.124 122.820 -0.055 0.000 1.884 114 A HA -0.122 4.198 4.320 0.001 0.000 0.219 114 A C 2.385 179.714 177.584 -0.426 0.000 1.197 114 A CA 1.720 53.635 52.037 -0.204 0.000 0.637 114 A CB -1.127 17.883 19.000 0.017 0.000 0.827 114 A HN 0.477 nan 8.150 nan 0.000 0.450 115 L N -0.934 120.099 121.223 -0.317 0.000 2.093 115 L HA -0.125 4.216 4.340 0.001 0.000 0.208 115 L C 2.924 179.726 176.870 -0.114 0.000 1.085 115 L CA 1.383 56.081 54.840 -0.238 0.000 0.755 115 L CB -0.238 41.703 42.059 -0.197 0.000 0.904 115 L HN 0.517 nan 8.230 nan 0.000 0.435 116 S N -0.047 115.535 115.700 -0.196 0.000 2.382 116 S HA -0.163 4.307 4.470 0.001 0.000 0.228 116 S C 1.905 176.294 174.600 -0.352 0.000 1.027 116 S CA 1.221 59.097 58.200 -0.539 0.000 0.991 116 S CB -0.201 62.654 63.200 -0.575 0.000 0.823 116 S HN 0.320 nan 8.310 nan 0.000 0.469 117 I N 0.577 120.978 120.570 -0.282 0.000 2.193 117 I HA -0.104 4.067 4.170 0.001 0.000 0.240 117 I C 2.083 178.044 176.117 -0.261 0.000 1.084 117 I CA 0.710 61.868 61.300 -0.236 0.000 1.365 117 I CB -0.295 37.577 38.000 -0.213 0.000 1.064 117 I HN 0.275 nan 8.210 nan 0.000 0.410 118 L N 0.109 121.101 121.223 -0.385 0.000 2.131 118 L HA -0.130 4.210 4.340 0.001 0.000 0.210 118 L C 2.116 178.867 176.870 -0.199 0.000 1.092 118 L CA 1.829 56.459 54.840 -0.351 0.000 0.759 118 L CB -0.552 41.201 42.059 -0.510 0.000 0.903 118 L HN 0.219 nan 8.230 nan 0.000 0.435 119 L N -2.296 118.829 121.223 -0.164 0.000 2.515 119 L HA 0.098 4.438 4.340 0.001 0.000 0.223 119 L C 1.936 178.734 176.870 -0.121 0.000 1.079 119 L CA 0.066 54.837 54.840 -0.115 0.000 0.857 119 L CB -0.005 42.033 42.059 -0.035 0.000 1.050 119 L HN 0.134 nan 8.230 nan 0.000 0.476 120 R N -0.319 120.096 120.500 -0.141 0.000 2.573 120 R HA 0.258 4.598 4.340 0.001 0.000 0.224 120 R C 0.886 177.132 176.300 -0.091 0.000 0.904 120 R CA 0.463 56.493 56.100 -0.117 0.000 0.995 120 R CB 0.014 30.197 30.300 -0.195 0.000 1.430 120 R HN 0.156 nan 8.270 nan 0.000 0.631 121 G N 1.084 109.816 108.800 -0.113 0.000 2.716 121 G HA2 0.036 3.996 3.960 0.001 0.000 0.251 121 G HA3 0.036 3.996 3.960 0.001 0.000 0.251 121 G C 0.043 174.926 174.900 -0.027 0.000 1.224 121 G CA 0.094 45.150 45.100 -0.073 0.000 0.891 121 G HN 0.087 nan 8.290 nan 0.000 0.561 122 T N -1.567 112.984 114.554 -0.005 0.000 2.856 122 T HA 0.051 4.401 4.350 0.001 0.000 0.306 122 T C 1.788 176.514 174.700 0.044 0.000 1.062 122 T CA 0.030 62.143 62.100 0.021 0.000 1.083 122 T CB 0.828 69.711 68.868 0.025 0.000 0.984 122 T HN 0.276 nan 8.240 nan 0.000 0.542 123 V N 3.617 123.557 119.914 0.044 0.000 2.252 123 V HA -0.203 3.917 4.120 0.001 0.000 0.249 123 V C 2.469 178.594 176.094 0.051 0.000 1.056 123 V CA 2.459 64.779 62.300 0.033 0.000 1.022 123 V CB -1.238 30.594 31.823 0.014 0.000 0.641 123 V HN 0.994 nan 8.190 nan 0.000 0.445 124 H N 0.332 119.391 119.070 -0.018 0.000 2.289 124 H HA -0.236 4.320 4.556 0.000 0.000 0.294 124 H C 2.457 177.794 175.328 0.016 0.000 1.095 124 H CA 2.629 58.669 56.048 -0.014 0.000 1.256 124 H CB -0.025 29.725 29.762 -0.021 0.000 1.359 124 H HN 0.568 nan 8.280 nan 0.000 0.487 125 E N -0.219 120.115 120.200 0.224 0.000 2.051 125 E HA -0.160 4.191 4.350 0.001 0.000 0.192 125 E C 2.685 179.368 176.600 0.138 0.000 0.991 125 E CA 1.502 58.005 56.400 0.173 0.000 0.799 125 E CB 0.019 29.774 29.700 0.092 0.000 0.748 125 E HN 0.555 nan 8.360 nan 0.000 0.449 126 K N 1.020 121.468 120.400 0.080 0.000 2.057 126 K HA -0.120 4.200 4.320 0.001 0.000 0.207 126 K C 1.906 178.592 176.600 0.143 0.000 1.049 126 K CA 1.348 57.675 56.287 0.066 0.000 0.931 126 K CB -1.004 31.502 32.500 0.011 0.000 0.714 126 K HN 0.073 nan 8.250 nan 0.000 0.440 127 L N -0.474 120.807 121.223 0.097 0.000 2.072 127 L HA -0.067 4.273 4.340 0.001 0.000 0.205 127 L C 3.035 180.036 176.870 0.217 0.000 1.079 127 L CA 1.143 56.057 54.840 0.122 0.000 0.752 127 L CB -0.197 41.828 42.059 -0.057 0.000 0.906 127 L HN 0.411 nan 8.230 nan 0.000 0.436 128 R N -0.640 119.922 120.500 0.104 0.000 2.096 128 R HA -0.247 4.093 4.340 0.001 0.000 0.235 128 R C 2.195 178.601 176.300 0.177 0.000 1.127 128 R CA 1.869 58.038 56.100 0.114 0.000 0.968 128 R CB -0.376 29.966 30.300 0.069 0.000 0.861 128 R HN 0.379 nan 8.270 nan 0.000 0.440 129 W N 0.737 122.046 121.300 0.015 0.000 2.358 129 W HA -0.174 4.487 4.660 0.001 0.000 0.303 129 W C 2.138 178.598 176.519 -0.098 0.000 1.208 129 W CA 2.021 59.335 57.345 -0.053 0.000 1.274 129 W CB -0.361 29.050 29.460 -0.082 0.000 1.138 129 W HN -0.013 nan 8.180 nan 0.000 0.515 130 T N 0.296 114.998 114.554 0.246 0.000 2.746 130 T HA -0.256 4.094 4.350 0.001 0.000 0.267 130 T C 1.459 175.916 174.700 -0.404 0.000 1.039 130 T CA 1.566 63.625 62.100 -0.068 0.000 1.142 130 T CB -0.705 68.184 68.868 0.035 0.000 0.866 130 T HN 0.172 nan 8.240 nan 0.000 0.444 131 F N 2.582 122.383 119.950 -0.249 0.000 2.095 131 F HA -0.141 4.386 4.527 0.000 0.000 0.298 131 F C 2.228 177.849 175.800 -0.299 0.000 1.104 131 F CA 1.343 59.151 58.000 -0.321 0.000 1.232 131 F CB -0.355 38.584 39.000 -0.101 0.000 0.987 131 F HN 0.133 nan 8.300 nan 0.000 0.475 132 N N 0.391 118.974 118.700 -0.196 0.000 2.381 132 N HA -0.150 4.591 4.740 0.001 0.000 0.182 132 N C 1.835 177.060 175.510 -0.474 0.000 1.025 132 N CA 1.014 53.868 53.050 -0.326 0.000 0.888 132 N CB -0.179 38.105 38.487 -0.339 0.000 0.965 132 N HN 0.293 nan 8.380 nan 0.000 0.438 133 L N 0.456 121.332 121.223 -0.578 0.000 2.072 133 L HA -0.078 4.263 4.340 0.001 0.000 0.205 133 L C 1.680 178.406 176.870 -0.239 0.000 1.079 133 L CA 1.540 56.085 54.840 -0.492 0.000 0.752 133 L CB -0.871 40.882 42.059 -0.511 0.000 0.906 133 L HN 0.052 nan 8.230 nan 0.000 0.436 134 Y N -0.434 119.653 120.300 -0.354 0.000 2.200 134 Y HA -0.066 4.485 4.550 0.001 0.000 0.290 134 Y C 1.099 176.772 175.900 -0.378 0.000 1.137 134 Y CA 0.434 58.319 58.100 -0.359 0.000 1.163 134 Y CB -1.064 37.105 38.460 -0.485 0.000 0.988 134 Y HN 0.281 nan 8.280 nan 0.000 0.518 135 D N 0.955 121.134 120.400 -0.369 0.000 2.489 135 D HA 0.038 4.679 4.640 0.001 0.000 0.237 135 D C 1.088 177.252 176.300 -0.226 0.000 1.212 135 D CA 0.164 53.963 54.000 -0.335 0.000 1.058 135 D CB -0.513 40.017 40.800 -0.450 0.000 1.098 135 D HN 0.214 nan 8.370 nan 0.000 0.509 136 I N 2.338 122.801 120.570 -0.179 0.000 2.127 136 I HA -0.291 3.880 4.170 0.001 0.000 0.241 136 I C 1.723 177.716 176.117 -0.207 0.000 1.075 136 I CA 1.348 62.509 61.300 -0.231 0.000 1.334 136 I CB -0.464 37.375 38.000 -0.269 0.000 1.040 136 I HN 0.470 nan 8.210 nan 0.000 0.405 137 N N 0.953 119.567 118.700 -0.143 0.000 2.421 137 N HA 0.044 4.785 4.740 0.001 0.000 0.201 137 N C -0.156 175.303 175.510 -0.086 0.000 1.198 137 N CA -0.206 52.778 53.050 -0.110 0.000 0.838 137 N CB -0.046 38.394 38.487 -0.077 0.000 1.011 137 N HN 0.080 nan 8.380 nan 0.000 0.463 138 K N 0.983 121.325 120.400 -0.096 0.000 4.838 138 K HA -0.186 4.135 4.320 0.001 0.000 0.300 138 K C -0.854 175.739 176.600 -0.013 0.000 0.861 138 K CA 1.111 57.361 56.287 -0.061 0.000 0.929 138 K CB -0.864 31.595 32.500 -0.069 0.000 1.772 138 K HN 0.733 nan 8.250 nan 0.000 0.422 139 D N -0.227 120.190 120.400 0.029 0.000 2.530 139 D HA 0.178 4.818 4.640 0.001 0.000 0.253 139 D C 0.837 177.283 176.300 0.244 0.000 1.338 139 D CA 0.291 54.337 54.000 0.076 0.000 0.806 139 D CB 0.049 40.850 40.800 0.003 0.000 1.160 139 D HN 0.448 nan 8.370 nan 0.000 0.514 140 G N -0.009 108.958 108.800 0.278 0.000 2.155 140 G HA2 -0.296 3.664 3.960 0.001 0.000 0.257 140 G HA3 -0.296 3.664 3.960 0.001 0.000 0.257 140 G C -0.430 174.799 174.900 0.548 0.000 0.983 140 G CA 0.442 45.817 45.100 0.459 0.000 0.676 140 G HN 0.455 nan 8.290 nan 0.000 0.528 141 Y N -0.845 119.549 120.300 0.158 0.000 2.373 141 Y HA 0.624 5.175 4.550 0.001 0.000 0.336 141 Y C 0.476 176.381 175.900 0.008 0.000 0.979 141 Y CA -1.227 56.958 58.100 0.141 0.000 1.080 141 Y CB 1.638 40.155 38.460 0.095 0.000 1.190 141 Y HN 0.077 nan 8.280 nan 0.000 0.446 142 I N 5.337 125.971 120.570 0.107 0.000 2.330 142 I HA 0.270 4.440 4.170 0.001 0.000 0.289 142 I C -0.850 175.435 176.117 0.280 0.000 1.001 142 I CA -0.719 60.604 61.300 0.038 0.000 1.193 142 I CB 0.870 38.789 38.000 -0.134 0.000 1.345 142 I HN 0.604 nan 8.210 nan 0.000 0.461 143 N N 5.091 123.956 118.700 0.275 0.000 2.404 143 N HA 0.383 5.124 4.740 0.001 0.000 0.297 143 N C 0.652 176.318 175.510 0.260 0.000 1.163 143 N CA -0.528 52.720 53.050 0.331 0.000 0.864 143 N CB 1.153 39.730 38.487 0.149 0.000 1.247 143 N HN 0.417 nan 8.380 nan 0.000 0.510 144 K N 0.793 121.164 120.400 -0.048 0.000 2.077 144 K HA -0.251 4.069 4.320 0.001 0.000 0.213 144 K C 1.539 178.127 176.600 -0.020 0.000 1.051 144 K CA 2.088 58.281 56.287 -0.156 0.000 0.929 144 K CB -1.378 30.882 32.500 -0.400 0.000 0.715 144 K HN 0.782 nan 8.250 nan 0.000 0.451 145 E N 0.159 120.343 120.200 -0.027 0.000 2.113 145 E HA -0.261 4.090 4.350 0.001 0.000 0.210 145 E C 2.175 178.780 176.600 0.008 0.000 1.040 145 E CA 2.232 58.625 56.400 -0.011 0.000 0.847 145 E CB -0.034 29.662 29.700 -0.007 0.000 0.755 145 E HN 0.947 nan 8.360 nan 0.000 0.459 146 E N -0.682 119.533 120.200 0.024 0.000 2.400 146 E HA -0.068 4.282 4.350 0.001 0.000 0.195 146 E C 2.023 178.615 176.600 -0.014 0.000 1.012 146 E CA 0.149 56.564 56.400 0.025 0.000 0.875 146 E CB -0.148 29.558 29.700 0.009 0.000 0.859 146 E HN 0.057 nan 8.360 nan 0.000 0.498 147 M N 0.876 120.449 119.600 -0.044 0.000 2.132 147 M HA -0.009 4.471 4.480 0.001 0.000 0.263 147 M C 2.103 178.287 176.300 -0.195 0.000 1.065 147 M CA 1.370 56.552 55.300 -0.197 0.000 1.122 147 M CB -0.146 32.388 32.600 -0.110 0.000 1.365 147 M HN 0.095 nan 8.290 nan 0.000 0.411 148 M N -0.002 119.538 119.600 -0.100 0.000 2.082 148 M HA -0.270 4.211 4.480 0.001 0.000 0.258 148 M C 1.719 177.944 176.300 -0.125 0.000 1.069 148 M CA 1.829 57.062 55.300 -0.112 0.000 1.102 148 M CB -1.558 31.003 32.600 -0.065 0.000 1.336 148 M HN 0.269 nan 8.290 nan 0.000 0.404 149 D N 0.552 120.917 120.400 -0.058 0.000 2.106 149 D HA -0.180 4.460 4.640 0.001 0.000 0.191 149 D C 2.038 178.220 176.300 -0.196 0.000 0.997 149 D CA 1.303 55.279 54.000 -0.039 0.000 0.834 149 D CB -0.211 40.709 40.800 0.200 0.000 0.956 149 D HN 0.270 nan 8.370 nan 0.000 0.448 150 I N 1.057 121.527 120.570 -0.167 0.000 2.127 150 I HA -0.209 3.961 4.170 0.001 0.000 0.241 150 I C 2.714 178.696 176.117 -0.225 0.000 1.075 150 I CA 0.811 61.989 61.300 -0.203 0.000 1.334 150 I CB -1.254 36.646 38.000 -0.166 0.000 1.040 150 I HN -0.078 nan 8.210 nan 0.000 0.405 151 V N 1.060 120.797 119.914 -0.294 0.000 2.295 151 V HA -0.271 3.849 4.120 0.001 0.000 0.246 151 V C 2.645 178.501 176.094 -0.395 0.000 1.049 151 V CA 1.768 63.837 62.300 -0.386 0.000 1.024 151 V CB -0.822 30.705 31.823 -0.493 0.000 0.648 151 V HN 0.417 nan 8.190 nan 0.000 0.447 152 K N 0.326 120.542 120.400 -0.308 0.000 2.063 152 K HA -0.208 4.112 4.320 0.001 0.000 0.208 152 K C 2.220 178.755 176.600 -0.109 0.000 1.048 152 K CA 1.725 57.896 56.287 -0.193 0.000 0.928 152 K CB -0.346 32.072 32.500 -0.135 0.000 0.713 152 K HN 0.443 nan 8.250 nan 0.000 0.442 153 A N 0.967 123.684 122.820 -0.171 0.000 1.972 153 A HA -0.135 4.185 4.320 0.001 0.000 0.219 153 A C 2.072 179.627 177.584 -0.049 0.000 1.169 153 A CA 1.327 53.273 52.037 -0.153 0.000 0.635 153 A CB -0.360 18.414 19.000 -0.378 0.000 0.810 153 A HN 0.327 nan 8.150 nan 0.000 0.446 154 I N -2.457 118.083 120.570 -0.050 0.000 2.400 154 I HA -0.138 4.032 4.170 0.001 0.000 0.248 154 I C 2.239 178.391 176.117 0.058 0.000 1.109 154 I CA 0.730 61.996 61.300 -0.057 0.000 1.425 154 I CB -0.263 37.700 38.000 -0.062 0.000 1.094 154 I HN 0.312 nan 8.210 nan 0.000 0.425 155 Y N 1.479 121.702 120.300 -0.128 0.000 2.151 155 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 155 Y C 2.356 178.204 175.900 -0.087 0.000 1.166 155 Y CA 1.337 59.374 58.100 -0.106 0.000 1.163 155 Y CB -0.847 37.553 38.460 -0.101 0.000 0.974 155 Y HN 0.244 nan 8.280 nan 0.000 0.511 156 D N -0.646 119.804 120.400 0.084 0.000 2.117 156 D HA -0.224 4.416 4.640 0.001 0.000 0.197 156 D C 2.356 178.651 176.300 -0.007 0.000 0.987 156 D CA 1.429 55.440 54.000 0.019 0.000 0.829 156 D CB -0.592 40.213 40.800 0.008 0.000 0.961 156 D HN 0.366 nan 8.370 nan 0.000 0.460 157 M N -0.463 119.127 119.600 -0.016 0.000 2.149 157 M HA -0.120 4.360 4.480 0.001 0.000 0.261 157 M C 0.056 176.341 176.300 -0.025 0.000 1.064 157 M CA 1.075 56.359 55.300 -0.027 0.000 1.102 157 M CB 0.153 32.687 32.600 -0.110 0.000 1.369 157 M HN -0.169 nan 8.290 nan 0.000 0.408 158 M N 1.289 120.861 119.600 -0.048 0.000 2.233 158 M HA 0.317 4.797 4.480 0.001 0.000 0.355 158 M C 0.814 177.068 176.300 -0.077 0.000 1.191 158 M CA -0.375 54.892 55.300 -0.055 0.000 1.101 158 M CB -0.111 32.441 32.600 -0.079 0.000 1.592 158 M HN 0.230 nan 8.290 nan 0.000 0.461 170 T N 1.296 116.081 114.554 0.385 0.000 3.241 170 T HA 0.688 5.038 4.350 0.001 0.000 0.387 170 T C -1.367 173.467 174.700 0.223 0.000 1.451 170 T CA -1.209 61.031 62.100 0.232 0.000 1.363 170 T CB 0.918 69.869 68.868 0.138 0.000 1.074 170 T HN 0.061 nan 8.240 nan 0.000 0.598 171 P HA -0.046 nan 4.420 nan 0.000 0.222 171 P C 1.949 179.213 177.300 -0.059 0.000 1.153 171 P CA 0.869 63.872 63.100 -0.163 0.000 0.798 171 P CB 0.302 31.779 31.700 -0.371 0.000 0.796 172 R N 0.379 120.872 120.500 -0.012 0.000 2.061 172 R HA -0.074 4.266 4.340 0.001 0.000 0.230 172 R C 2.553 178.875 176.300 0.036 0.000 1.140 172 R CA 2.302 58.403 56.100 0.001 0.000 0.940 172 R CB -2.420 27.879 30.300 -0.002 0.000 0.839 172 R HN 0.410 nan 8.270 nan 0.000 0.429 173 Q N 0.301 120.128 119.800 0.045 0.000 2.518 173 Q HA 0.013 4.353 4.340 0.001 0.000 0.217 173 Q C 1.494 177.509 176.000 0.025 0.000 0.974 173 Q CA 1.646 57.470 55.803 0.035 0.000 0.971 173 Q CB -1.078 27.673 28.738 0.022 0.000 0.988 173 Q HN 0.976 nan 8.270 nan 0.000 0.536 174 H N -2.841 116.236 119.070 0.013 0.000 2.735 174 H HA 0.225 4.781 4.556 0.000 0.000 0.250 174 H C 1.855 177.210 175.328 0.045 0.000 0.948 174 H CA 0.702 56.759 56.048 0.016 0.000 1.137 174 H CB 1.276 31.003 29.762 -0.059 0.000 1.440 174 H HN 0.281 nan 8.280 nan 0.000 0.444 175 V N 0.969 120.982 119.914 0.165 0.000 2.427 175 V HA -0.219 3.901 4.120 0.001 0.000 0.248 175 V C 1.465 177.771 176.094 0.353 0.000 1.051 175 V CA 2.095 64.522 62.300 0.212 0.000 1.048 175 V CB -0.211 31.687 31.823 0.124 0.000 0.666 175 V HN 0.477 nan 8.190 nan 0.000 0.456 176 D N 0.259 120.782 120.400 0.205 0.000 2.117 176 D HA -0.149 4.491 4.640 0.001 0.000 0.197 176 D C 2.198 178.612 176.300 0.190 0.000 0.987 176 D CA 1.831 55.936 54.000 0.174 0.000 0.829 176 D CB -0.524 40.323 40.800 0.079 0.000 0.961 176 D HN 0.487 nan 8.370 nan 0.000 0.460 177 V N -0.861 119.142 119.914 0.148 0.000 2.407 177 V HA -0.206 3.914 4.120 0.001 0.000 0.248 177 V C 2.188 178.388 176.094 0.176 0.000 1.055 177 V CA 1.272 63.640 62.300 0.114 0.000 1.049 177 V CB -1.140 30.703 31.823 0.034 0.000 0.662 177 V HN 0.081 nan 8.190 nan 0.000 0.455 178 F N 0.872 120.876 119.950 0.089 0.000 2.026 178 F HA -0.141 4.386 4.527 0.000 0.000 0.296 178 F C 2.086 177.906 175.800 0.032 0.000 1.133 178 F CA 2.499 60.533 58.000 0.056 0.000 1.188 178 F CB -0.420 38.593 39.000 0.023 0.000 0.968 178 F HN 0.157 nan 8.300 nan 0.000 0.476 179 F N 0.611 120.621 119.950 0.100 0.000 2.102 179 F HA -0.209 4.319 4.527 0.001 0.000 0.298 179 F C 2.961 178.731 175.800 -0.050 0.000 1.105 179 F CA 2.148 60.140 58.000 -0.013 0.000 1.239 179 F CB -1.327 37.721 39.000 0.081 0.000 0.991 179 F HN 0.151 nan 8.300 nan 0.000 0.474 180 Q N 0.475 120.381 119.800 0.177 0.000 2.437 180 Q HA 0.037 4.377 4.340 0.001 0.000 0.210 180 Q C 1.533 177.546 176.000 0.022 0.000 0.972 180 Q CA 1.692 57.549 55.803 0.089 0.000 0.903 180 Q CB -1.251 27.532 28.738 0.076 0.000 0.967 180 Q HN 0.474 nan 8.270 nan 0.000 0.486 181 K N -1.449 118.935 120.400 -0.026 0.000 2.592 181 K HA 0.717 5.037 4.320 0.001 0.000 0.203 181 K C 1.053 177.557 176.600 -0.161 0.000 1.070 181 K CA 0.522 56.770 56.287 -0.066 0.000 1.062 181 K CB 0.206 32.686 32.500 -0.034 0.000 0.814 181 K HN 0.448 nan 8.250 nan 0.000 0.502 182 M N -0.503 118.951 119.600 -0.243 0.000 2.069 182 M HA 0.242 4.722 4.480 0.001 0.000 0.208 182 M C -0.639 175.532 176.300 -0.215 0.000 1.459 182 M CA 0.182 55.277 55.300 -0.342 0.000 0.992 182 M CB 1.250 33.368 32.600 -0.803 0.000 1.566 182 M HN 0.233 nan 8.290 nan 0.000 0.571 183 D N 1.853 122.154 120.400 -0.165 0.000 2.367 183 D HA 0.030 4.670 4.640 0.001 0.000 0.255 183 D C 0.904 177.207 176.300 0.005 0.000 1.300 183 D CA 0.516 54.507 54.000 -0.016 0.000 0.959 183 D CB 0.579 41.492 40.800 0.189 0.000 1.064 183 D HN 0.141 nan 8.370 nan 0.000 0.509 184 K N 2.897 123.286 120.400 -0.017 0.000 1.991 184 K HA -0.163 4.158 4.320 0.001 0.000 0.212 184 K C 1.380 177.984 176.600 0.007 0.000 1.049 184 K CA 1.298 57.577 56.287 -0.014 0.000 0.932 184 K CB 0.004 32.489 32.500 -0.024 0.000 0.717 184 K HN 0.575 nan 8.250 nan 0.000 0.441 185 N N 0.578 119.287 118.700 0.016 0.000 2.467 185 N HA -0.087 4.653 4.740 0.001 0.000 0.184 185 N C -0.180 175.350 175.510 0.033 0.000 1.106 185 N CA 0.512 53.575 53.050 0.021 0.000 0.892 185 N CB 0.315 38.814 38.487 0.019 0.000 0.969 185 N HN -0.031 nan 8.380 nan 0.000 0.454 186 K N 0.643 121.074 120.400 0.051 0.000 3.299 186 K HA -0.101 4.220 4.320 0.001 0.000 0.284 186 K C -0.323 176.312 176.600 0.058 0.000 1.235 186 K CA 0.965 57.288 56.287 0.060 0.000 0.833 186 K CB -1.752 30.772 32.500 0.040 0.000 1.330 186 K HN 0.583 nan 8.250 nan 0.000 0.510 187 D N -0.864 119.580 120.400 0.074 0.000 2.328 187 D HA 0.196 4.836 4.640 0.001 0.000 0.221 187 D C 1.192 177.542 176.300 0.084 0.000 1.072 187 D CA 0.620 54.662 54.000 0.070 0.000 0.850 187 D CB -0.154 40.691 40.800 0.075 0.000 0.922 187 D HN 0.421 nan 8.370 nan 0.000 0.516 188 G N 0.348 109.210 108.800 0.103 0.000 2.155 188 G HA2 -0.235 3.725 3.960 0.001 0.000 0.257 188 G HA3 -0.235 3.725 3.960 0.001 0.000 0.257 188 G C -0.072 174.945 174.900 0.195 0.000 0.983 188 G CA 0.373 45.504 45.100 0.053 0.000 0.676 188 G HN 0.433 nan 8.290 nan 0.000 0.528 189 I N 0.443 121.197 120.570 0.308 0.000 2.512 189 I HA 0.561 4.732 4.170 0.001 0.000 0.287 189 I C -0.427 175.842 176.117 0.252 0.000 1.069 189 I CA -1.157 60.352 61.300 0.347 0.000 1.056 189 I CB 1.935 40.110 38.000 0.292 0.000 1.229 189 I HN -0.045 nan 8.210 nan 0.000 0.429 190 V N 8.164 128.210 119.914 0.220 0.000 2.370 190 V HA 0.536 4.656 4.120 0.001 0.000 0.283 190 V C 0.384 176.520 176.094 0.070 0.000 1.023 190 V CA -0.096 62.232 62.300 0.047 0.000 0.857 190 V CB 1.855 33.583 31.823 -0.158 0.000 0.985 190 V HN 0.932 nan 8.190 nan 0.000 0.443 191 T N 3.919 118.455 114.554 -0.030 0.000 2.912 191 T HA 0.341 4.691 4.350 0.001 0.000 0.280 191 T C 0.977 175.590 174.700 -0.145 0.000 0.989 191 T CA -0.452 61.578 62.100 -0.118 0.000 0.995 191 T CB 1.361 70.053 68.868 -0.293 0.000 1.077 191 T HN 0.447 nan 8.240 nan 0.000 0.531 192 L N 0.643 121.540 121.223 -0.544 0.000 2.012 192 L HA -0.031 4.310 4.340 0.001 0.000 0.210 192 L C 1.957 178.589 176.870 -0.397 0.000 1.073 192 L CA 2.003 56.239 54.840 -1.006 0.000 0.748 192 L CB -1.299 40.146 42.059 -1.023 0.000 0.891 192 L HN 0.720 nan 8.230 nan 0.000 0.431 193 D N -0.564 119.682 120.400 -0.258 0.000 2.144 193 D HA -0.212 4.428 4.640 0.001 0.000 0.199 193 D C 2.130 178.361 176.300 -0.115 0.000 0.984 193 D CA 1.275 55.180 54.000 -0.158 0.000 0.834 193 D CB 0.079 40.812 40.800 -0.111 0.000 0.955 193 D HN 0.537 nan 8.370 nan 0.000 0.465 194 E N -0.812 119.334 120.200 -0.089 0.000 2.077 194 E HA -0.167 4.183 4.350 0.001 0.000 0.193 194 E C 1.837 178.428 176.600 -0.015 0.000 0.989 194 E CA 0.543 56.913 56.400 -0.051 0.000 0.800 194 E CB -0.090 29.587 29.700 -0.037 0.000 0.746 194 E HN 0.187 nan 8.360 nan 0.000 0.452 195 F N 0.742 120.613 119.950 -0.132 0.000 2.206 195 F HA -0.048 4.479 4.527 0.000 0.000 0.298 195 F C 1.665 177.408 175.800 -0.094 0.000 1.090 195 F CA 0.931 58.887 58.000 -0.074 0.000 1.323 195 F CB -0.078 38.987 39.000 0.109 0.000 1.028 195 F HN -0.018 nan 8.300 nan 0.000 0.492 196 L N 0.107 121.205 121.223 -0.210 0.000 1.961 196 L HA -0.212 4.129 4.340 0.001 0.000 0.210 196 L C 2.426 179.148 176.870 -0.248 0.000 1.072 196 L CA 1.920 56.580 54.840 -0.300 0.000 0.749 196 L CB -0.843 41.057 42.059 -0.265 0.000 0.889 196 L HN 0.085 nan 8.230 nan 0.000 0.432 197 E N -0.750 119.350 120.200 -0.167 0.000 2.153 197 E HA -0.216 4.134 4.350 0.001 0.000 0.194 197 E C 2.295 178.816 176.600 -0.133 0.000 0.988 197 E CA 1.272 57.598 56.400 -0.123 0.000 0.811 197 E CB -0.079 29.569 29.700 -0.088 0.000 0.746 197 E HN 0.284 nan 8.360 nan 0.000 0.466 198 S N -0.243 115.360 115.700 -0.161 0.000 2.383 198 S HA -0.127 4.344 4.470 0.001 0.000 0.227 198 S C 2.001 176.491 174.600 -0.184 0.000 1.026 198 S CA 0.851 58.955 58.200 -0.160 0.000 0.981 198 S CB -0.088 63.013 63.200 -0.165 0.000 0.818 198 S HN 0.390 nan 8.310 nan 0.000 0.472 199 C N 1.774 120.909 119.300 -0.275 0.000 2.485 199 C HA 0.114 4.574 4.460 0.001 0.000 0.278 199 C C 2.703 177.598 174.990 -0.158 0.000 1.356 199 C CA -0.119 58.748 59.018 -0.251 0.000 1.747 199 C CB -0.943 26.547 27.740 -0.416 0.000 2.001 199 C HN 0.610 nan 8.230 nan 0.000 0.501 200 Q N 1.443 121.153 119.800 -0.149 0.000 2.170 200 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 200 Q C 1.649 177.608 176.000 -0.069 0.000 0.976 200 Q CA 1.301 57.048 55.803 -0.094 0.000 0.858 200 Q CB -0.532 28.157 28.738 -0.081 0.000 0.907 200 Q HN 0.734 nan 8.270 nan 0.000 0.433 201 E N 1.156 121.312 120.200 -0.075 0.000 2.204 201 E HA -0.092 4.258 4.350 0.001 0.000 0.194 201 E C 0.501 177.074 176.600 -0.044 0.000 0.989 201 E CA 0.220 56.587 56.400 -0.055 0.000 0.824 201 E CB 0.054 29.720 29.700 -0.058 0.000 0.756 201 E HN 0.254 nan 8.360 nan 0.000 0.477 202 D N 1.493 121.862 120.400 -0.052 0.000 2.435 202 D HA -0.062 4.578 4.640 0.001 0.000 0.230 202 D C 0.496 176.784 176.300 -0.019 0.000 1.215 202 D CA 0.002 53.983 54.000 -0.032 0.000 0.947 202 D CB 0.402 41.183 40.800 -0.033 0.000 1.048 202 D HN -0.034 nan 8.370 nan 0.000 0.512 203 D N 2.985 123.377 120.400 -0.012 0.000 6.734 203 D HA -0.299 4.341 4.640 0.001 0.000 0.249 203 D C 0.997 177.299 176.300 0.003 0.000 1.914 203 D CA 1.583 55.581 54.000 -0.004 0.000 0.743 203 D CB 0.276 41.077 40.800 0.001 0.000 0.703 203 D HN 0.460 nan 8.370 nan 0.000 0.928 204 N N -1.544 117.162 118.700 0.009 0.000 2.382 204 N HA 0.068 4.808 4.740 0.001 0.000 0.200 204 N C 1.295 176.819 175.510 0.023 0.000 1.122 204 N CA 0.777 53.839 53.050 0.019 0.000 0.870 204 N CB 0.256 38.759 38.487 0.026 0.000 1.176 204 N HN 0.304 nan 8.380 nan 0.000 0.474 205 I N 0.453 121.036 120.570 0.021 0.000 3.535 205 I HA 0.214 4.384 4.170 0.001 0.000 0.307 205 I C 1.528 177.643 176.117 -0.003 0.000 1.200 205 I CA 0.596 61.909 61.300 0.022 0.000 1.193 205 I CB -1.049 36.967 38.000 0.026 0.000 1.003 205 I HN 0.120 nan 8.210 nan 0.000 0.505 206 M N -0.971 118.628 119.600 -0.001 0.000 2.146 206 M HA 0.146 4.626 4.480 0.001 0.000 0.194 206 M C 2.646 178.950 176.300 0.007 0.000 1.652 206 M CA 0.929 56.225 55.300 -0.007 0.000 0.986 206 M CB 0.303 32.893 32.600 -0.017 0.000 1.496 206 M HN 0.405 nan 8.290 nan 0.000 0.576 207 R N 1.111 121.617 120.500 0.011 0.000 2.261 207 R HA -0.049 4.291 4.340 0.001 0.000 0.236 207 R C 1.720 178.036 176.300 0.026 0.000 1.141 207 R CA 2.292 58.403 56.100 0.019 0.000 1.001 207 R CB -2.242 28.069 30.300 0.018 0.000 0.866 207 R HN 0.700 nan 8.270 nan 0.000 0.468 208 S N 1.580 117.296 115.700 0.026 0.000 2.331 208 S HA 0.171 4.641 4.470 0.001 0.000 0.208 208 S C 1.560 176.179 174.600 0.031 0.000 1.032 208 S CA 1.148 59.368 58.200 0.033 0.000 0.991 208 S CB -0.390 62.834 63.200 0.040 0.000 0.980 208 S HN 0.821 nan 8.310 nan 0.000 0.433 209 L N -0.638 120.601 121.223 0.026 0.000 2.511 209 L HA 0.398 4.738 4.340 0.001 0.000 0.239 209 L C 0.330 177.212 176.870 0.019 0.000 1.400 209 L CA -0.054 54.798 54.840 0.020 0.000 1.226 209 L CB -0.261 41.809 42.059 0.018 0.000 1.475 209 L HN 0.488 nan 8.230 nan 0.000 0.428 210 Q N 1.239 121.057 119.800 0.031 0.000 2.360 210 Q HA 0.267 4.607 4.340 0.001 0.000 0.178 210 Q C 0.985 177.031 176.000 0.078 0.000 0.673 210 Q CA 0.248 56.079 55.803 0.046 0.000 0.896 210 Q CB 0.219 28.981 28.738 0.041 0.000 1.234 210 Q HN 0.491 nan 8.270 nan 0.000 0.416 211 L N 2.720 123.988 121.223 0.076 0.000 3.153 211 L HA -0.113 4.228 4.340 0.001 0.000 0.307 211 L C 0.380 177.335 176.870 0.142 0.000 0.932 211 L CA 0.730 55.633 54.840 0.104 0.000 1.069 211 L CB -2.465 39.637 42.059 0.072 0.000 1.621 211 L HN 0.305 nan 8.230 nan 0.000 0.419 212 F N 2.397 122.354 119.950 0.011 0.000 2.321 212 F HA 0.276 4.803 4.527 0.000 0.000 0.355 212 F C 0.721 176.534 175.800 0.022 0.000 0.888 212 F CA 1.665 59.675 58.000 0.016 0.000 1.127 212 F CB 0.400 39.410 39.000 0.017 0.000 0.867 212 F HN 1.259 nan 8.300 nan 0.000 0.589 213 Q N 3.380 122.722 119.800 -0.764 0.000 2.340 213 Q HA 0.731 5.071 4.340 0.001 0.000 0.268 213 Q C -0.642 174.880 176.000 -0.797 0.000 1.031 213 Q CA -0.380 55.080 55.803 -0.571 0.000 0.804 213 Q CB 0.932 29.508 28.738 -0.270 0.000 1.286 213 Q HN 1.296 nan 8.270 nan 0.000 0.448 214 N N 0.000 118.469 118.700 -0.384 0.000 1.763 214 N HA 0.000 4.740 4.740 0.001 0.000 0.220 214 N CA 0.000 52.940 53.050 -0.184 0.000 0.885 214 N CB 0.000 38.515 38.487 0.047 0.000 1.341 214 N HN 0.000 nan 8.380 nan 0.000 0.667