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 2anc_1_F DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXEAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 Q N 0.947 120.760 119.800 0.021 0.000 2.325 3 Q HA 0.574 4.914 4.340 0.000 0.000 0.262 3 Q C 0.114 176.131 176.000 0.027 0.000 0.968 3 Q CA 0.533 56.348 55.803 0.021 0.000 0.877 3 Q CB 1.393 30.143 28.738 0.020 0.000 1.253 3 Q HN 0.804 nan 8.270 nan 0.000 0.448 4 G N 1.599 110.414 108.800 0.025 0.000 2.557 4 G HA2 0.551 4.511 3.960 0.000 0.000 0.292 4 G HA3 0.551 4.511 3.960 0.000 0.000 0.292 4 G C -0.796 174.098 174.900 -0.010 0.000 1.237 4 G CA -0.389 44.729 45.100 0.031 0.000 0.978 4 G HN 0.563 nan 8.290 nan 0.000 0.498 5 T N 0.050 114.578 114.554 -0.042 0.000 2.856 5 T HA 0.409 4.759 4.350 0.000 0.000 0.283 5 T C -0.864 173.651 174.700 -0.308 0.000 1.008 5 T CA -0.334 61.635 62.100 -0.219 0.000 0.997 5 T CB 1.746 70.383 68.868 -0.386 0.000 0.992 5 T HN 0.346 nan 8.240 nan 0.000 0.454 6 L N 3.851 124.872 121.223 -0.338 0.000 2.257 6 L HA 0.468 4.808 4.340 0.000 0.000 0.290 6 L C -1.545 175.075 176.870 -0.417 0.000 1.044 6 L CA -0.589 54.094 54.840 -0.262 0.000 0.810 6 L CB -0.153 41.830 42.059 -0.128 0.000 1.193 6 L HN 0.611 nan 8.230 nan 0.000 0.425 7 Y N 5.997 126.126 120.300 -0.284 0.000 2.434 7 Y HA 0.434 4.984 4.550 0.000 0.000 0.341 7 Y C 0.183 175.967 175.900 -0.192 0.000 0.965 7 Y CA -0.523 57.368 58.100 -0.348 0.000 1.205 7 Y CB 0.698 38.643 38.460 -0.859 0.000 1.121 7 Y HN 0.441 nan 8.280 nan 0.000 0.507 8 I N 4.662 125.283 120.570 0.086 0.000 2.436 8 I HA 0.154 4.324 4.170 0.000 0.000 0.289 8 I C -0.523 175.744 176.117 0.250 0.000 1.083 8 I CA -0.261 61.131 61.300 0.152 0.000 1.372 8 I CB 0.297 38.387 38.000 0.149 0.000 1.408 8 I HN 0.228 nan 8.210 nan 0.000 0.516 9 V N 5.911 125.958 119.914 0.221 0.000 2.378 9 V HA 0.421 4.541 4.120 0.000 0.000 0.288 9 V C -0.020 176.149 176.094 0.125 0.000 1.016 9 V CA -0.300 62.118 62.300 0.196 0.000 0.840 9 V CB 1.397 33.342 31.823 0.205 0.000 0.994 9 V HN 0.764 nan 8.190 nan 0.000 0.431 10 S N 2.669 118.375 115.700 0.010 0.000 2.600 10 S HA 1.001 5.471 4.470 0.000 0.000 0.300 10 S C -0.288 173.861 174.600 -0.751 0.000 1.087 10 S CA -0.315 57.775 58.200 -0.183 0.000 0.965 10 S CB 2.166 65.416 63.200 0.083 0.000 1.089 10 S HN 1.320 nan 8.310 nan 0.000 0.496 11 A N 1.940 124.356 122.820 -0.674 0.000 2.581 11 A HA 0.708 5.028 4.320 0.000 0.000 0.294 11 A C -3.272 174.147 177.584 -0.276 0.000 1.035 11 A CA -1.127 50.446 52.037 -0.774 0.000 0.684 11 A CB 0.417 19.138 19.000 -0.465 0.000 1.282 11 A HN 0.506 nan 8.150 nan 0.000 0.417 12 P HA 0.321 nan 4.420 nan 0.000 0.274 12 P C 0.219 177.514 177.300 -0.008 0.000 1.256 12 P CA -0.082 63.026 63.100 0.014 0.000 0.795 12 P CB 1.011 32.752 31.700 0.067 0.000 1.038 13 S N -0.488 115.225 115.700 0.022 0.000 2.533 13 S HA 0.387 4.857 4.470 0.000 0.000 0.282 13 S C 1.223 175.829 174.600 0.009 0.000 1.304 13 S CA 1.026 59.234 58.200 0.013 0.000 1.063 13 S CB -1.407 61.808 63.200 0.024 0.000 0.881 13 S HN 0.894 nan 8.310 nan 0.000 0.493 14 G N 2.748 111.550 108.800 0.003 0.000 2.144 14 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 14 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 14 G C 0.527 175.430 174.900 0.006 0.000 0.988 14 G CA 0.091 45.194 45.100 0.005 0.000 0.659 14 G HN 1.240 nan 8.290 nan 0.000 0.522 15 A N -0.580 122.238 122.820 -0.004 0.000 2.140 15 A HA 0.642 4.962 4.320 0.000 0.000 0.209 15 A C 2.404 180.001 177.584 0.022 0.000 1.181 15 A CA 1.870 53.903 52.037 -0.007 0.000 0.824 15 A CB -0.057 18.908 19.000 -0.058 0.000 0.879 15 A HN 2.351 nan 8.150 nan 0.000 0.480 16 G N 0.187 109.006 108.800 0.031 0.000 2.144 16 G HA2 -0.298 3.662 3.960 0.000 0.000 0.218 16 G HA3 -0.298 3.662 3.960 0.000 0.000 0.218 16 G C 0.904 175.846 174.900 0.070 0.000 0.988 16 G CA 1.010 46.162 45.100 0.087 0.000 0.659 16 G HN 0.633 nan 8.290 nan 0.000 0.522 17 K N 1.017 121.421 120.400 0.008 0.000 2.059 17 K HA -0.226 4.094 4.320 0.000 0.000 0.212 17 K C 2.690 179.299 176.600 0.015 0.000 1.050 17 K CA 2.793 59.073 56.287 -0.011 0.000 0.927 17 K CB -0.316 32.155 32.500 -0.049 0.000 0.714 17 K HN 0.629 nan 8.250 nan 0.000 0.447 18 S N 0.081 115.794 115.700 0.021 0.000 2.362 18 S HA -0.053 4.417 4.470 0.000 0.000 0.221 18 S C 2.089 176.707 174.600 0.030 0.000 1.032 18 S CA 1.058 59.270 58.200 0.020 0.000 0.973 18 S CB -0.295 62.913 63.200 0.014 0.000 0.849 18 S HN 0.329 nan 8.310 nan 0.000 0.465 19 S N 2.612 118.347 115.700 0.058 0.000 2.387 19 S HA -0.055 4.415 4.470 0.000 0.000 0.230 19 S C 1.783 176.508 174.600 0.208 0.000 1.035 19 S CA 1.265 59.526 58.200 0.102 0.000 1.014 19 S CB -0.632 62.612 63.200 0.075 0.000 0.836 19 S HN 0.320 nan 8.310 nan 0.000 0.466 20 L N 0.812 122.143 121.223 0.179 0.000 2.027 20 L HA -0.004 4.336 4.340 0.000 0.000 0.206 20 L C 2.196 179.013 176.870 -0.088 0.000 1.074 20 L CA 1.218 56.072 54.840 0.025 0.000 0.745 20 L CB -0.335 41.690 42.059 -0.056 0.000 0.898 20 L HN 0.286 nan 8.230 nan 0.000 0.433 21 I N -1.149 119.366 120.570 -0.092 0.000 2.394 21 I HA -0.259 3.911 4.170 0.000 0.000 0.251 21 I C 2.497 178.506 176.117 -0.179 0.000 1.136 21 I CA 0.612 61.789 61.300 -0.205 0.000 1.425 21 I CB -0.307 37.623 38.000 -0.116 0.000 1.079 21 I HN 0.363 nan 8.210 nan 0.000 0.425 22 Q N 0.973 120.728 119.800 -0.075 0.000 1.942 22 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 22 Q C 2.567 178.532 176.000 -0.058 0.000 0.987 22 Q CA 1.991 57.763 55.803 -0.052 0.000 0.844 22 Q CB -0.863 27.869 28.738 -0.010 0.000 0.911 22 Q HN 0.518 nan 8.270 nan 0.000 0.423 23 A N 1.126 123.946 122.820 -0.000 0.000 1.971 23 A HA -0.226 4.094 4.320 0.000 0.000 0.222 23 A C 2.141 179.679 177.584 -0.077 0.000 1.182 23 A CA 1.852 53.896 52.037 0.012 0.000 0.649 23 A CB -0.776 18.303 19.000 0.131 0.000 0.818 23 A HN 0.346 nan 8.150 nan 0.000 0.458 24 L N -0.916 120.213 121.223 -0.156 0.000 2.093 24 L HA 0.028 4.368 4.340 0.000 0.000 0.208 24 L C 2.083 178.828 176.870 -0.208 0.000 1.085 24 L CA 1.507 56.211 54.840 -0.227 0.000 0.755 24 L CB -0.317 41.513 42.059 -0.382 0.000 0.904 24 L HN 0.381 nan 8.230 nan 0.000 0.435 25 L N -0.803 120.305 121.223 -0.193 0.000 2.478 25 L HA -0.079 4.261 4.340 0.000 0.000 0.223 25 L C 2.208 179.018 176.870 -0.101 0.000 1.140 25 L CA 0.553 55.304 54.840 -0.148 0.000 0.842 25 L CB -0.352 41.631 42.059 -0.127 0.000 0.953 25 L HN 0.260 nan 8.230 nan 0.000 0.452 26 K N -0.554 119.796 120.400 -0.084 0.000 2.296 26 K HA -0.007 4.313 4.320 0.000 0.000 0.200 26 K C 1.063 177.627 176.600 -0.061 0.000 1.048 26 K CA 1.333 57.584 56.287 -0.060 0.000 0.966 26 K CB 0.037 32.514 32.500 -0.039 0.000 0.754 26 K HN 0.319 nan 8.250 nan 0.000 0.466 27 T N -1.288 113.222 114.554 -0.074 0.000 3.374 27 T HA 0.283 4.633 4.350 0.000 0.000 0.267 27 T C -0.354 174.296 174.700 -0.084 0.000 0.996 27 T CA -0.580 61.480 62.100 -0.068 0.000 0.977 27 T CB 0.255 69.089 68.868 -0.056 0.000 1.149 27 T HN -0.071 nan 8.240 nan 0.000 0.517 28 Q N 1.955 121.692 119.800 -0.105 0.000 2.280 28 Q HA 0.403 4.744 4.340 0.000 0.000 0.259 28 Q C -2.901 172.990 176.000 -0.182 0.000 0.964 28 Q CA -1.595 54.129 55.803 -0.130 0.000 0.844 28 Q CB 2.750 31.417 28.738 -0.118 0.000 1.334 28 Q HN 0.185 nan 8.270 nan 0.000 0.423 29 P HA 0.050 nan 4.420 nan 0.000 0.272 29 P C 0.354 177.393 177.300 -0.436 0.000 1.223 29 P CA -0.075 62.742 63.100 -0.471 0.000 0.784 29 P CB 0.983 32.090 31.700 -0.989 0.000 0.923 30 L N 1.044 122.082 121.223 -0.309 0.000 2.127 30 L HA -0.205 4.135 4.340 0.000 0.000 0.211 30 L C 2.309 179.139 176.870 -0.068 0.000 1.089 30 L CA 1.514 56.276 54.840 -0.130 0.000 0.757 30 L CB -1.253 40.784 42.059 -0.036 0.000 0.899 30 L HN 0.476 nan 8.230 nan 0.000 0.434 31 Y N -2.238 118.076 120.300 0.022 0.000 2.632 31 Y HA 0.016 4.566 4.550 0.000 0.000 0.301 31 Y C 1.308 177.227 175.900 0.031 0.000 1.172 31 Y CA 0.069 58.183 58.100 0.023 0.000 1.328 31 Y CB -0.761 37.708 38.460 0.015 0.000 1.016 31 Y HN 0.114 nan 8.280 nan 0.000 0.529 32 D N -0.677 119.706 120.400 -0.029 0.000 2.753 32 D HA 0.157 4.797 4.640 0.000 0.000 0.291 32 D C -0.102 176.234 176.300 0.059 0.000 1.075 32 D CA 1.028 55.052 54.000 0.039 0.000 0.946 32 D CB 0.564 41.347 40.800 -0.028 0.000 1.376 32 D HN 0.162 nan 8.370 nan 0.000 0.482 33 T N 0.533 115.097 114.554 0.017 0.000 2.952 33 T HA 0.590 4.940 4.350 0.000 0.000 0.305 33 T C -0.632 174.101 174.700 0.055 0.000 1.064 33 T CA -0.650 61.503 62.100 0.088 0.000 1.008 33 T CB 3.069 71.977 68.868 0.067 0.000 1.078 33 T HN -0.206 nan 8.240 nan 0.000 0.459 88 A N 1.298 124.121 122.820 0.004 0.000 1.978 88 A HA -0.107 4.213 4.320 0.000 0.000 0.220 88 A C 1.954 179.546 177.584 0.013 0.000 1.170 88 A CA 1.560 53.603 52.037 0.010 0.000 0.636 88 A CB -0.414 18.593 19.000 0.012 0.000 0.810 88 A HN 0.292 nan 8.150 nan 0.000 0.448 89 I N -0.128 120.448 120.570 0.010 0.000 2.202 89 I HA -0.170 4.000 4.170 0.000 0.000 0.242 89 I C 2.326 178.446 176.117 0.005 0.000 1.091 89 I CA 1.643 62.950 61.300 0.010 0.000 1.368 89 I CB -0.462 37.541 38.000 0.005 0.000 1.058 89 I HN 0.394 nan 8.210 nan 0.000 0.410 90 E N -0.505 119.694 120.200 -0.002 0.000 2.208 90 E HA -0.213 4.137 4.350 0.000 0.000 0.193 90 E C 2.142 178.741 176.600 -0.001 0.000 0.988 90 E CA 0.589 56.984 56.400 -0.008 0.000 0.828 90 E CB -0.046 29.645 29.700 -0.015 0.000 0.763 90 E HN 0.533 nan 8.360 nan 0.000 0.478 91 Q N 0.226 120.028 119.800 0.004 0.000 2.030 91 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 91 Q C 2.400 178.410 176.000 0.017 0.000 0.986 91 Q CA 1.652 57.461 55.803 0.009 0.000 0.843 91 Q CB -0.019 28.726 28.738 0.011 0.000 0.904 91 Q HN 0.192 nan 8.270 nan 0.000 0.420 92 V N 1.373 121.301 119.914 0.023 0.000 2.287 92 V HA -0.284 3.836 4.120 0.000 0.000 0.248 92 V C 2.301 178.415 176.094 0.034 0.000 1.053 92 V CA 1.642 63.962 62.300 0.034 0.000 1.027 92 V CB -0.703 31.146 31.823 0.043 0.000 0.646 92 V HN 0.363 nan 8.190 nan 0.000 0.447 93 L N 0.308 121.544 121.223 0.023 0.000 2.187 93 L HA -0.159 4.181 4.340 0.000 0.000 0.213 93 L C 2.624 179.503 176.870 0.015 0.000 1.100 93 L CA 1.431 56.281 54.840 0.016 0.000 0.765 93 L CB -0.778 41.280 42.059 -0.002 0.000 0.904 93 L HN 0.388 nan 8.230 nan 0.000 0.437 94 A N -0.202 122.625 122.820 0.011 0.000 2.066 94 A HA -0.126 4.194 4.320 0.000 0.000 0.218 94 A C 2.226 179.820 177.584 0.016 0.000 1.157 94 A CA 1.609 53.651 52.037 0.009 0.000 0.670 94 A CB -0.629 18.373 19.000 0.003 0.000 0.804 94 A HN 0.486 nan 8.150 nan 0.000 0.453 95 T N -4.320 110.250 114.554 0.026 0.000 3.144 95 T HA 0.397 4.747 4.350 0.000 0.000 0.249 95 T C 1.199 175.925 174.700 0.045 0.000 1.089 95 T CA 0.987 63.107 62.100 0.034 0.000 0.989 95 T CB -0.230 68.663 68.868 0.042 0.000 0.992 95 T HN 1.633 nan 8.240 nan 0.000 0.540 96 G N 0.501 109.327 108.800 0.043 0.000 2.160 96 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 96 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 96 G C -0.098 174.847 174.900 0.075 0.000 1.022 96 G CA -0.044 45.087 45.100 0.051 0.000 0.741 96 G HN 0.719 nan 8.290 nan 0.000 0.508 97 V N 0.401 120.361 119.914 0.077 0.000 2.630 97 V HA 0.525 4.645 4.120 0.000 0.000 0.305 97 V C -0.094 176.062 176.094 0.103 0.000 1.046 97 V CA -1.035 61.323 62.300 0.096 0.000 0.934 97 V CB 1.859 33.737 31.823 0.091 0.000 1.003 97 V HN 0.224 nan 8.190 nan 0.000 0.451 98 D N 2.388 122.878 120.400 0.149 0.000 2.225 98 D HA 0.434 5.074 4.640 0.000 0.000 0.248 98 D C -0.475 175.966 176.300 0.234 0.000 1.096 98 D CA 0.027 54.150 54.000 0.205 0.000 0.863 98 D CB 1.976 42.976 40.800 0.333 0.000 1.156 98 D HN 0.216 nan 8.370 nan 0.000 0.450 99 V N 3.054 123.064 119.914 0.160 0.000 2.435 99 V HA 0.347 4.467 4.120 0.000 0.000 0.290 99 V C -0.353 175.814 176.094 0.121 0.000 1.030 99 V CA -0.751 61.647 62.300 0.164 0.000 0.881 99 V CB 1.118 32.989 31.823 0.080 0.000 0.983 99 V HN 0.328 nan 8.190 nan 0.000 0.445 100 F N 4.647 124.669 119.950 0.121 0.000 2.388 100 F HA 0.513 5.040 4.527 0.000 0.000 0.358 100 F C 0.048 175.900 175.800 0.087 0.000 1.122 100 F CA -0.361 57.710 58.000 0.119 0.000 1.056 100 F CB 1.388 40.426 39.000 0.063 0.000 1.155 100 F HN 0.250 nan 8.300 nan 0.000 0.461 101 L N 4.740 126.066 121.223 0.172 0.000 2.297 101 L HA 0.304 4.644 4.340 0.000 0.000 0.277 101 L C -0.416 176.537 176.870 0.138 0.000 1.040 101 L CA -0.552 54.365 54.840 0.128 0.000 0.867 101 L CB 0.304 42.409 42.059 0.077 0.000 1.244 101 L HN 0.440 nan 8.230 nan 0.000 0.433 102 D N 6.543 127.021 120.400 0.130 0.000 2.344 102 D HA 0.327 4.967 4.640 0.000 0.000 0.253 102 D C -0.306 176.041 176.300 0.078 0.000 1.255 102 D CA 0.185 54.248 54.000 0.105 0.000 0.894 102 D CB 0.299 41.150 40.800 0.084 0.000 1.067 102 D HN 0.466 nan 8.370 nan 0.000 0.492 103 I N -0.152 120.471 120.570 0.088 0.000 3.458 103 I HA 0.500 4.670 4.170 0.000 0.000 0.316 103 I C -0.500 175.677 176.117 0.100 0.000 1.202 103 I CA -1.137 60.207 61.300 0.072 0.000 0.929 103 I CB 1.702 39.736 38.000 0.057 0.000 1.340 103 I HN 0.076 nan 8.210 nan 0.000 0.481 104 D N 1.033 121.477 120.400 0.074 0.000 2.387 104 D HA 0.068 4.708 4.640 0.000 0.000 0.255 104 D C 0.878 177.262 176.300 0.141 0.000 1.081 104 D CA -0.677 53.398 54.000 0.124 0.000 0.994 104 D CB 1.125 41.940 40.800 0.025 0.000 1.127 104 D HN 0.960 nan 8.370 nan 0.000 0.513 105 W N 0.361 121.776 121.300 0.191 0.000 2.364 105 W HA -0.193 4.467 4.660 0.000 0.000 0.281 105 W C 1.221 177.733 176.519 -0.012 0.000 1.219 105 W CA 0.505 57.942 57.345 0.154 0.000 1.220 105 W CB -0.962 28.539 29.460 0.068 0.000 1.127 105 W HN 0.396 nan 8.180 nan 0.000 0.556 106 Q N 0.968 120.273 119.800 -0.826 0.000 1.965 106 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 106 Q C 2.838 178.655 176.000 -0.305 0.000 0.981 106 Q CA 2.025 57.372 55.803 -0.759 0.000 0.834 106 Q CB -1.070 27.197 28.738 -0.785 0.000 0.900 106 Q HN 0.393 nan 8.270 nan 0.000 0.426 107 G N 1.104 109.780 108.800 -0.208 0.000 2.505 107 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 107 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 107 G C 1.544 176.416 174.900 -0.047 0.000 1.145 107 G CA 1.381 46.424 45.100 -0.096 0.000 0.761 107 G HN 0.447 nan 8.290 nan 0.000 0.571 108 A N 0.404 123.224 122.820 0.000 0.000 1.884 108 A HA -0.224 4.096 4.320 0.000 0.000 0.219 108 A C 2.358 179.921 177.584 -0.035 0.000 1.197 108 A CA 2.254 54.307 52.037 0.027 0.000 0.637 108 A CB -0.594 18.476 19.000 0.118 0.000 0.827 108 A HN 0.494 nan 8.150 nan 0.000 0.450 109 Q N -1.048 118.728 119.800 -0.039 0.000 2.167 109 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 109 Q C 2.326 178.299 176.000 -0.044 0.000 0.970 109 Q CA 1.449 57.228 55.803 -0.040 0.000 0.855 109 Q CB -0.163 28.571 28.738 -0.007 0.000 0.911 109 Q HN 0.782 nan 8.270 nan 0.000 0.438 110 Q N 0.081 119.848 119.800 -0.056 0.000 2.124 110 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 110 Q C 1.956 177.933 176.000 -0.037 0.000 0.977 110 Q CA 1.045 56.819 55.803 -0.049 0.000 0.850 110 Q CB 0.060 28.762 28.738 -0.060 0.000 0.901 110 Q HN 0.458 nan 8.270 nan 0.000 0.429 111 I N -0.332 120.218 120.570 -0.034 0.000 2.494 111 I HA -0.141 4.029 4.170 0.000 0.000 0.250 111 I C 2.200 178.300 176.117 -0.028 0.000 1.112 111 I CA 0.436 61.721 61.300 -0.025 0.000 1.438 111 I CB -0.253 37.738 38.000 -0.014 0.000 1.111 111 I HN 0.054 nan 8.210 nan 0.000 0.431 112 R N 0.659 121.136 120.500 -0.037 0.000 2.185 112 R HA -0.268 4.072 4.340 0.000 0.000 0.247 112 R C 2.221 178.504 176.300 -0.029 0.000 1.159 112 R CA 1.643 57.718 56.100 -0.042 0.000 0.988 112 R CB -0.255 30.004 30.300 -0.068 0.000 0.871 112 R HN 0.375 nan 8.270 nan 0.000 0.458 113 Q N 1.082 120.865 119.800 -0.028 0.000 1.969 113 Q HA -0.111 4.229 4.340 0.000 0.000 0.198 113 Q C 1.099 177.087 176.000 -0.020 0.000 0.978 113 Q CA 1.747 57.536 55.803 -0.023 0.000 0.830 113 Q CB 0.220 28.943 28.738 -0.025 0.000 0.896 113 Q HN 0.134 nan 8.270 nan 0.000 0.431 114 K N -0.921 119.466 120.400 -0.023 0.000 2.404 114 K HA 0.196 4.516 4.320 0.000 0.000 0.194 114 K C -0.188 176.395 176.600 -0.028 0.000 1.023 114 K CA 0.055 56.327 56.287 -0.025 0.000 1.094 114 K CB 0.634 33.118 32.500 -0.026 0.000 0.841 114 K HN 0.180 nan 8.250 nan 0.000 0.523 115 M N 1.648 121.235 119.600 -0.022 0.000 2.693 115 M HA 0.166 4.646 4.480 0.000 0.000 0.224 115 M C -2.296 174.011 176.300 0.011 0.000 1.149 115 M CA -1.758 53.531 55.300 -0.018 0.000 0.622 115 M CB 1.107 33.693 32.600 -0.024 0.000 1.443 115 M HN -0.172 nan 8.290 nan 0.000 0.431 116 P HA -0.080 nan 4.420 nan 0.000 0.230 116 P C 0.723 178.116 177.300 0.155 0.000 1.158 116 P CA 1.358 64.508 63.100 0.085 0.000 0.769 116 P CB 0.156 31.919 31.700 0.106 0.000 0.807 117 H N -0.350 118.685 119.070 -0.057 0.000 2.563 117 H HA 0.391 4.947 4.556 0.000 0.000 0.264 117 H C 0.926 176.197 175.328 -0.096 0.000 0.957 117 H CA -0.310 55.699 56.048 -0.065 0.000 1.173 117 H CB -0.451 29.275 29.762 -0.060 0.000 1.420 117 H HN 0.085 nan 8.280 nan 0.000 0.551 118 A N 1.437 124.263 122.820 0.010 0.000 2.462 118 A HA 0.309 4.629 4.320 0.000 0.000 0.243 118 A C 0.377 177.911 177.584 -0.084 0.000 1.076 118 A CA -0.210 51.779 52.037 -0.080 0.000 0.773 118 A CB 0.310 19.273 19.000 -0.062 0.000 1.010 118 A HN 0.286 nan 8.150 nan 0.000 0.493 119 R N 0.945 121.360 120.500 -0.142 0.000 2.668 119 R HA 0.606 4.946 4.340 0.000 0.000 0.279 119 R C -0.533 175.839 176.300 0.120 0.000 0.976 119 R CA -0.281 55.818 56.100 -0.003 0.000 0.978 119 R CB 1.803 32.140 30.300 0.061 0.000 1.133 119 R HN 0.861 nan 8.270 nan 0.000 0.484 120 S N 1.412 117.258 115.700 0.243 0.000 2.521 120 S HA 0.618 5.088 4.470 0.000 0.000 0.295 120 S C -0.307 174.626 174.600 0.555 0.000 1.098 120 S CA -0.865 57.555 58.200 0.365 0.000 0.999 120 S CB 1.245 64.590 63.200 0.242 0.000 1.034 120 S HN 0.467 nan 8.310 nan 0.000 0.483 121 I N 2.712 123.601 120.570 0.532 0.000 2.465 121 I HA 0.518 4.688 4.170 0.000 0.000 0.291 121 I C -1.247 175.034 176.117 0.274 0.000 1.014 121 I CA -0.661 60.894 61.300 0.425 0.000 1.093 121 I CB 1.792 39.956 38.000 0.273 0.000 1.267 121 I HN 0.709 nan 8.210 nan 0.000 0.431 122 F N 6.821 126.782 119.950 0.017 0.000 2.482 122 F HA 0.652 5.179 4.527 -0.000 0.000 0.331 122 F C -0.719 175.045 175.800 -0.060 0.000 1.115 122 F CA -0.594 57.273 58.000 -0.221 0.000 0.955 122 F CB 1.239 39.965 39.000 -0.457 0.000 1.136 122 F HN 0.179 nan 8.300 nan 0.000 0.452 123 I N 6.246 126.611 120.570 -0.342 0.000 2.377 123 I HA 0.424 4.594 4.170 0.000 0.000 0.293 123 I C -0.897 175.168 176.117 -0.086 0.000 0.987 123 I CA -0.238 60.986 61.300 -0.126 0.000 1.185 123 I CB 1.605 39.528 38.000 -0.127 0.000 1.341 123 I HN 0.421 nan 8.210 nan 0.000 0.455 124 L N 7.233 128.482 121.223 0.042 0.000 2.354 124 L HA 0.632 4.972 4.340 0.000 0.000 0.269 124 L C -2.338 174.544 176.870 0.020 0.000 1.005 124 L CA -1.906 52.969 54.840 0.059 0.000 0.819 124 L CB 2.325 44.427 42.059 0.072 0.000 1.311 124 L HN 0.332 nan 8.230 nan 0.000 0.423 125 P HA 0.131 nan 4.420 nan 0.000 0.272 125 P C -2.319 174.983 177.300 0.004 0.000 1.223 125 P CA -1.294 61.812 63.100 0.010 0.000 0.784 125 P CB 0.345 32.050 31.700 0.009 0.000 0.923 126 P HA -0.034 nan 4.420 nan 0.000 0.233 126 P C 0.152 177.449 177.300 -0.006 0.000 1.167 126 P CA 0.858 63.959 63.100 0.001 0.000 0.770 126 P CB 0.282 31.986 31.700 0.007 0.000 0.837 127 S N -2.645 113.051 115.700 -0.006 0.000 2.615 127 S HA 0.331 4.801 4.470 0.000 0.000 0.268 127 S C 0.501 175.096 174.600 -0.008 0.000 1.146 127 S CA -0.816 57.378 58.200 -0.010 0.000 0.818 127 S CB 1.600 64.796 63.200 -0.006 0.000 1.111 127 S HN -0.183 nan 8.310 nan 0.000 0.465 128 K N 0.085 120.479 120.400 -0.010 0.000 2.103 128 K HA 0.243 4.563 4.320 0.000 0.000 0.204 128 K C 1.719 178.317 176.600 -0.003 0.000 1.052 128 K CA 1.278 57.561 56.287 -0.007 0.000 0.945 128 K CB -0.458 32.036 32.500 -0.010 0.000 0.722 128 K HN 0.657 nan 8.250 nan 0.000 0.443 129 I N 0.914 121.482 120.570 -0.004 0.000 2.179 129 I HA -0.257 3.913 4.170 0.000 0.000 0.242 129 I C 2.316 178.433 176.117 -0.001 0.000 1.088 129 I CA 1.358 62.657 61.300 -0.002 0.000 1.357 129 I CB -0.199 37.799 38.000 -0.002 0.000 1.051 129 I HN 0.244 nan 8.210 nan 0.000 0.409 130 E N 1.031 121.231 120.200 0.000 0.000 2.106 130 E HA -0.232 4.118 4.350 0.000 0.000 0.192 130 E C 1.959 178.561 176.600 0.003 0.000 0.984 130 E CA 1.128 57.530 56.400 0.002 0.000 0.806 130 E CB -0.254 29.449 29.700 0.004 0.000 0.750 130 E HN 0.305 nan 8.360 nan 0.000 0.458 131 L N 0.932 122.157 121.223 0.003 0.000 2.017 131 L HA -0.114 4.226 4.340 0.000 0.000 0.208 131 L C 1.873 178.746 176.870 0.005 0.000 1.073 131 L CA 2.594 57.437 54.840 0.006 0.000 0.745 131 L CB -1.090 40.973 42.059 0.007 0.000 0.894 131 L HN 0.259 nan 8.230 nan 0.000 0.432 132 D N -0.716 119.686 120.400 0.004 0.000 2.137 132 D HA -0.318 4.322 4.640 0.000 0.000 0.189 132 D C 2.386 178.687 176.300 0.002 0.000 0.998 132 D CA 2.032 56.034 54.000 0.004 0.000 0.839 132 D CB -0.241 40.560 40.800 0.002 0.000 0.962 132 D HN 0.301 nan 8.370 nan 0.000 0.446 133 R N -0.150 120.350 120.500 0.000 0.000 2.112 133 R HA -0.203 4.137 4.340 0.000 0.000 0.242 133 R C 2.584 178.882 176.300 -0.003 0.000 1.137 133 R CA 1.839 57.938 56.100 -0.002 0.000 0.944 133 R CB -0.147 30.151 30.300 -0.003 0.000 0.857 133 R HN 0.203 nan 8.270 nan 0.000 0.435 134 R N 0.040 120.539 120.500 -0.002 0.000 2.096 134 R HA -0.107 4.233 4.340 0.000 0.000 0.235 134 R C 2.432 178.730 176.300 -0.003 0.000 1.127 134 R CA 1.494 57.592 56.100 -0.004 0.000 0.968 134 R CB -0.311 29.989 30.300 -0.000 0.000 0.861 134 R HN 0.291 nan 8.270 nan 0.000 0.440 135 L N 0.173 121.397 121.223 0.002 0.000 2.093 135 L HA -0.146 4.194 4.340 0.000 0.000 0.208 135 L C 2.370 179.242 176.870 0.003 0.000 1.085 135 L CA 1.207 56.050 54.840 0.005 0.000 0.755 135 L CB -0.262 41.802 42.059 0.010 0.000 0.904 135 L HN 0.130 nan 8.230 nan 0.000 0.435 136 R N 0.001 120.501 120.500 0.001 0.000 2.293 136 R HA -0.071 4.269 4.340 0.000 0.000 0.219 136 R C 1.599 177.897 176.300 -0.004 0.000 1.091 136 R CA 0.540 56.639 56.100 -0.001 0.000 1.004 136 R CB -0.464 29.835 30.300 -0.001 0.000 0.865 136 R HN 0.543 nan 8.270 nan 0.000 0.469 137 G N 1.476 110.272 108.800 -0.006 0.000 2.672 137 G HA2 -0.453 3.507 3.960 0.000 0.000 0.332 137 G HA3 -0.453 3.507 3.960 0.000 0.000 0.332 137 G C 0.850 175.743 174.900 -0.012 0.000 1.213 137 G CA 0.998 46.092 45.100 -0.011 0.000 0.980 137 G HN 0.315 nan 8.290 nan 0.000 0.548 138 R N 2.444 122.938 120.500 -0.011 0.000 2.236 138 R HA 0.320 4.660 4.340 0.000 0.000 0.208 138 R C 2.134 178.429 176.300 -0.009 0.000 1.036 138 R CA 1.874 57.967 56.100 -0.011 0.000 1.001 138 R CB -0.772 29.522 30.300 -0.011 0.000 0.896 138 R HN 2.203 nan 8.270 nan 0.000 0.464 139 G N -0.008 108.788 108.800 -0.007 0.000 2.132 139 G HA2 -0.269 3.691 3.960 0.000 0.000 0.234 139 G HA3 -0.269 3.691 3.960 0.000 0.000 0.234 139 G C -0.380 174.518 174.900 -0.004 0.000 0.989 139 G CA 0.265 45.362 45.100 -0.005 0.000 0.676 139 G HN 0.439 nan 8.290 nan 0.000 0.522 140 Q N 0.813 120.611 119.800 -0.003 0.000 2.788 140 Q HA 0.498 4.838 4.340 0.000 0.000 0.261 140 Q C -1.135 174.865 176.000 -0.001 0.000 1.029 140 Q CA -0.411 55.390 55.803 -0.002 0.000 0.848 140 Q CB 1.216 29.952 28.738 -0.003 0.000 1.185 140 Q HN 0.364 nan 8.270 nan 0.000 0.482 141 D N 0.478 120.878 120.400 0.000 0.000 2.736 141 D HA 0.120 4.760 4.640 0.000 0.000 0.223 141 D C -0.620 175.681 176.300 0.003 0.000 1.231 141 D CA -0.345 53.656 54.000 0.002 0.000 0.818 141 D CB 2.069 42.871 40.800 0.003 0.000 1.587 141 D HN 0.369 nan 8.370 nan 0.000 0.463 142 S N 0.763 116.465 115.700 0.004 0.000 2.549 142 S HA 0.064 4.534 4.470 0.000 0.000 0.283 142 S C 1.088 175.691 174.600 0.005 0.000 1.320 142 S CA -0.336 57.867 58.200 0.004 0.000 1.058 142 S CB 1.402 64.605 63.200 0.005 0.000 0.882 142 S HN 0.340 nan 8.310 nan 0.000 0.498 143 E N 1.900 122.103 120.200 0.005 0.000 2.393 143 E HA -0.179 4.171 4.350 0.000 0.000 0.201 143 E C 0.942 177.546 176.600 0.007 0.000 1.025 143 E CA 1.217 57.620 56.400 0.005 0.000 0.856 143 E CB -0.017 29.686 29.700 0.004 0.000 0.771 143 E HN 0.795 nan 8.360 nan 0.000 0.526 144 E N -0.600 119.604 120.200 0.008 0.000 2.340 144 E HA -0.020 4.330 4.350 0.000 0.000 0.194 144 E C 1.894 178.501 176.600 0.012 0.000 0.996 144 E CA 0.080 56.486 56.400 0.010 0.000 0.869 144 E CB 0.331 30.036 29.700 0.009 0.000 0.835 144 E HN -0.022 nan 8.360 nan 0.000 0.493 145 V N 0.993 120.913 119.914 0.011 0.000 2.951 145 V HA -0.117 4.003 4.120 0.000 0.000 0.255 145 V C 1.736 177.838 176.094 0.014 0.000 1.088 145 V CA 0.765 63.073 62.300 0.013 0.000 1.109 145 V CB -0.206 31.624 31.823 0.011 0.000 0.724 145 V HN 0.281 nan 8.190 nan 0.000 0.471 146 I N 0.982 121.559 120.570 0.012 0.000 2.233 146 I HA -0.127 4.043 4.170 0.000 0.000 0.243 146 I C 2.719 178.844 176.117 0.015 0.000 1.093 146 I CA 1.858 63.165 61.300 0.012 0.000 1.380 146 I CB -1.573 36.432 38.000 0.009 0.000 1.067 146 I HN 0.296 nan 8.210 nan 0.000 0.413 147 A N 0.547 123.376 122.820 0.014 0.000 1.933 147 A HA -0.247 4.073 4.320 0.000 0.000 0.218 147 A C 2.432 180.029 177.584 0.021 0.000 1.175 147 A CA 1.818 53.865 52.037 0.016 0.000 0.628 147 A CB -0.577 18.431 19.000 0.013 0.000 0.814 147 A HN 0.386 nan 8.150 nan 0.000 0.444 148 K N -0.623 119.790 120.400 0.023 0.000 2.148 148 K HA -0.088 4.232 4.320 0.000 0.000 0.204 148 K C 2.286 178.907 176.600 0.035 0.000 1.050 148 K CA 1.013 57.317 56.287 0.029 0.000 0.942 148 K CB -0.132 32.385 32.500 0.027 0.000 0.724 148 K HN 0.410 nan 8.250 nan 0.000 0.446 149 R N -0.081 120.438 120.500 0.030 0.000 2.075 149 R HA -0.100 4.240 4.340 0.000 0.000 0.232 149 R C 2.310 178.631 176.300 0.036 0.000 1.126 149 R CA 1.508 57.628 56.100 0.033 0.000 0.963 149 R CB -0.235 30.080 30.300 0.026 0.000 0.858 149 R HN 0.220 nan 8.270 nan 0.000 0.435 150 M N 0.605 120.222 119.600 0.029 0.000 2.229 150 M HA -0.030 4.450 4.480 0.000 0.000 0.264 150 M C 1.973 178.292 176.300 0.032 0.000 1.063 150 M CA 1.553 56.870 55.300 0.027 0.000 1.114 150 M CB -0.162 32.449 32.600 0.018 0.000 1.387 150 M HN 0.091 nan 8.290 nan 0.000 0.420 151 A N -0.386 122.455 122.820 0.034 0.000 1.855 151 A HA -0.238 4.082 4.320 0.000 0.000 0.215 151 A C 2.180 179.798 177.584 0.057 0.000 1.191 151 A CA 1.927 53.987 52.037 0.038 0.000 0.613 151 A CB -1.068 17.954 19.000 0.037 0.000 0.829 151 A HN 0.685 nan 8.150 nan 0.000 0.442 152 Q N -0.661 119.181 119.800 0.070 0.000 2.152 152 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 152 Q C 2.161 178.230 176.000 0.115 0.000 0.985 152 Q CA 1.768 57.632 55.803 0.101 0.000 0.863 152 Q CB -0.341 28.454 28.738 0.095 0.000 0.904 152 Q HN 0.653 nan 8.270 nan 0.000 0.422 153 A N -0.460 122.412 122.820 0.087 0.000 1.873 153 A HA -0.129 4.192 4.320 0.000 0.000 0.215 153 A C 2.174 179.811 177.584 0.089 0.000 1.186 153 A CA 1.483 53.574 52.037 0.090 0.000 0.616 153 A CB -0.687 18.349 19.000 0.060 0.000 0.823 153 A HN 0.295 nan 8.150 nan 0.000 0.442 154 V N 0.017 119.964 119.914 0.055 0.000 2.407 154 V HA -0.244 3.876 4.120 0.000 0.000 0.248 154 V C 3.026 179.125 176.094 0.007 0.000 1.055 154 V CA 1.844 64.159 62.300 0.025 0.000 1.049 154 V CB -1.270 30.557 31.823 0.006 0.000 0.662 154 V HN 0.612 nan 8.190 nan 0.000 0.455 155 A N -0.145 122.694 122.820 0.031 0.000 1.902 155 A HA -0.261 4.059 4.320 0.000 0.000 0.217 155 A C 2.187 179.770 177.584 -0.001 0.000 1.181 155 A CA 2.110 54.152 52.037 0.007 0.000 0.623 155 A CB -0.465 18.596 19.000 0.101 0.000 0.818 155 A HN 0.546 nan 8.150 nan 0.000 0.443 156 E N -0.046 120.247 120.200 0.155 0.000 2.017 156 E HA -0.155 4.195 4.350 0.000 0.000 0.193 156 E C 2.042 178.813 176.600 0.286 0.000 0.997 156 E CA 1.778 58.359 56.400 0.300 0.000 0.804 156 E CB -0.380 29.531 29.700 0.352 0.000 0.757 156 E HN 0.588 nan 8.360 nan 0.000 0.448 157 M N 0.156 119.902 119.600 0.244 0.000 2.260 157 M HA -0.191 4.289 4.480 0.000 0.000 0.261 157 M C 2.184 178.462 176.300 -0.037 0.000 1.066 157 M CA 1.334 56.738 55.300 0.173 0.000 1.082 157 M CB -0.291 32.368 32.600 0.098 0.000 1.388 157 M HN 0.027 nan 8.290 nan 0.000 0.419 158 S N -0.632 114.977 115.700 -0.151 0.000 2.402 158 S HA -0.160 4.310 4.470 0.000 0.000 0.233 158 S C 1.363 175.726 174.600 -0.395 0.000 1.030 158 S CA 1.045 59.055 58.200 -0.316 0.000 1.003 158 S CB -0.590 62.261 63.200 -0.583 0.000 0.813 158 S HN 0.543 nan 8.310 nan 0.000 0.477 159 H N 0.117 119.073 119.070 -0.190 0.000 2.524 159 H HA 0.097 4.653 4.556 0.000 0.000 0.280 159 H C 1.617 176.867 175.328 -0.130 0.000 1.018 159 H CA 0.394 56.348 56.048 -0.156 0.000 1.165 159 H CB -0.420 29.290 29.762 -0.087 0.000 1.411 159 H HN 0.755 nan 8.280 nan 0.000 0.569 160 Y N 0.542 120.566 120.300 -0.460 0.000 2.256 160 Y HA -0.093 4.457 4.550 0.000 0.000 0.288 160 Y C 2.351 178.160 175.900 -0.152 0.000 1.155 160 Y CA 0.944 58.569 58.100 -0.792 0.000 1.203 160 Y CB -0.388 37.483 38.460 -0.983 0.000 0.980 160 Y HN 0.056 nan 8.280 nan 0.000 0.530 161 A N 0.953 123.164 122.820 -1.016 0.000 2.121 161 A HA -0.123 4.197 4.320 0.000 0.000 0.218 161 A C 1.888 179.323 177.584 -0.250 0.000 1.154 161 A CA 1.284 52.885 52.037 -0.727 0.000 0.679 161 A CB -0.669 17.885 19.000 -0.743 0.000 0.795 161 A HN 0.692 nan 8.150 nan 0.000 0.458 162 E N -1.576 118.555 120.200 -0.115 0.000 2.478 162 E HA -0.033 4.317 4.350 0.000 0.000 0.198 162 E C -0.513 175.985 176.600 -0.169 0.000 1.046 162 E CA 0.143 56.473 56.400 -0.118 0.000 0.870 162 E CB -0.048 29.579 29.700 -0.121 0.000 0.818 162 E HN 0.765 nan 8.360 nan 0.000 0.527 163 Y N 0.398 120.682 120.300 -0.028 0.000 2.432 163 Y HA 0.081 4.631 4.550 0.000 0.000 0.322 163 Y C 1.328 177.234 175.900 0.011 0.000 1.246 163 Y CA -0.688 57.452 58.100 0.066 0.000 1.268 163 Y CB 0.839 39.420 38.460 0.201 0.000 1.276 163 Y HN -0.174 nan 8.280 nan 0.000 0.499 164 D N -0.080 120.420 120.400 0.166 0.000 2.162 164 D HA -0.062 4.578 4.640 0.000 0.000 0.205 164 D C -0.519 175.646 176.300 -0.225 0.000 0.964 164 D CA 1.479 55.421 54.000 -0.096 0.000 0.847 164 D CB 0.151 40.849 40.800 -0.171 0.000 0.988 164 D HN 0.383 nan 8.370 nan 0.000 0.480 165 Y N -0.527 119.899 120.300 0.211 0.000 2.562 165 Y HA 0.507 5.057 4.550 -0.000 0.000 0.343 165 Y C -0.484 175.540 175.900 0.208 0.000 1.025 165 Y CA -1.218 56.989 58.100 0.177 0.000 1.082 165 Y CB 2.063 40.616 38.460 0.155 0.000 1.264 165 Y HN -0.265 nan 8.280 nan 0.000 0.478 166 L N 3.357 124.782 121.223 0.337 0.000 2.441 166 L HA 0.620 4.960 4.340 0.000 0.000 0.270 166 L C -1.649 175.334 176.870 0.188 0.000 0.973 166 L CA -0.367 54.634 54.840 0.268 0.000 0.842 166 L CB 1.049 43.254 42.059 0.243 0.000 1.239 166 L HN 0.537 nan 8.230 nan 0.000 0.406 167 I N 5.368 126.026 120.570 0.147 0.000 2.377 167 I HA 0.417 4.587 4.170 0.000 0.000 0.293 167 I C -0.565 175.586 176.117 0.057 0.000 0.987 167 I CA -0.995 60.350 61.300 0.075 0.000 1.185 167 I CB 1.939 39.957 38.000 0.030 0.000 1.341 167 I HN 0.232 nan 8.210 nan 0.000 0.455 168 V N 5.582 125.518 119.914 0.037 0.000 2.348 168 V HA 0.163 4.283 4.120 0.000 0.000 0.270 168 V C 0.315 176.414 176.094 0.009 0.000 1.037 168 V CA -0.578 61.735 62.300 0.023 0.000 0.872 168 V CB 1.032 32.865 31.823 0.016 0.000 1.002 168 V HN 0.627 nan 8.190 nan 0.000 0.464 169 N N 4.156 122.862 118.700 0.009 0.000 2.807 169 N HA 0.052 4.792 4.740 0.000 0.000 0.259 169 N C 0.460 175.987 175.510 0.029 0.000 1.149 169 N CA 0.156 53.213 53.050 0.011 0.000 1.042 169 N CB 0.537 39.037 38.487 0.022 0.000 1.367 169 N HN 0.716 nan 8.380 nan 0.000 0.516 170 D N 1.004 121.417 120.400 0.023 0.000 2.297 170 D HA -0.071 4.569 4.640 0.000 0.000 0.233 170 D C -0.539 175.791 176.300 0.049 0.000 1.056 170 D CA 0.615 54.632 54.000 0.029 0.000 0.938 170 D CB -0.061 40.749 40.800 0.017 0.000 1.048 170 D HN 0.424 nan 8.370 nan 0.000 0.442 171 D N 0.034 120.458 120.400 0.039 0.000 2.325 171 D HA -0.055 4.585 4.640 0.000 0.000 0.251 171 D C 0.955 177.301 176.300 0.077 0.000 1.196 171 D CA -0.351 53.685 54.000 0.060 0.000 0.866 171 D CB 0.387 41.206 40.800 0.032 0.000 1.101 171 D HN 0.034 nan 8.370 nan 0.000 0.476 172 F N 4.176 124.115 119.950 -0.019 0.000 2.120 172 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 172 F C 1.749 177.532 175.800 -0.028 0.000 1.095 172 F CA 1.569 59.554 58.000 -0.025 0.000 1.249 172 F CB 0.192 39.176 39.000 -0.027 0.000 0.995 172 F HN 0.434 nan 8.300 nan 0.000 0.480 173 D N -0.563 119.852 120.400 0.026 0.000 2.104 173 D HA -0.175 4.465 4.640 0.000 0.000 0.194 173 D C 2.145 178.364 176.300 -0.136 0.000 0.994 173 D CA 2.159 56.119 54.000 -0.068 0.000 0.830 173 D CB -0.187 40.628 40.800 0.026 0.000 0.959 173 D HN 0.308 nan 8.370 nan 0.000 0.452 174 T N 0.963 115.467 114.554 -0.083 0.000 2.684 174 T HA -0.152 4.198 4.350 0.000 0.000 0.267 174 T C 2.027 176.654 174.700 -0.122 0.000 1.036 174 T CA 1.538 63.592 62.100 -0.078 0.000 1.148 174 T CB -0.290 68.555 68.868 -0.038 0.000 0.863 174 T HN 0.192 nan 8.240 nan 0.000 0.436 175 A N 1.173 123.898 122.820 -0.159 0.000 1.940 175 A HA -0.049 4.271 4.320 0.000 0.000 0.219 175 A C 2.236 179.661 177.584 -0.265 0.000 1.176 175 A CA 1.357 53.281 52.037 -0.189 0.000 0.631 175 A CB -0.797 18.086 19.000 -0.194 0.000 0.814 175 A HN 0.409 nan 8.150 nan 0.000 0.446 176 L N -0.315 120.668 121.223 -0.400 0.000 2.093 176 L HA -0.086 4.254 4.340 0.000 0.000 0.208 176 L C 2.422 179.155 176.870 -0.229 0.000 1.085 176 L CA 2.700 57.309 54.840 -0.385 0.000 0.755 176 L CB -0.994 40.773 42.059 -0.487 0.000 0.904 176 L HN 0.366 nan 8.230 nan 0.000 0.435 177 T N -0.611 113.838 114.554 -0.176 0.000 2.777 177 T HA -0.149 4.201 4.350 0.000 0.000 0.266 177 T C 1.507 176.143 174.700 -0.106 0.000 1.040 177 T CA 1.407 63.436 62.100 -0.118 0.000 1.141 177 T CB -0.330 68.487 68.868 -0.085 0.000 0.868 177 T HN 0.395 nan 8.240 nan 0.000 0.444 178 D N 1.012 121.350 120.400 -0.103 0.000 2.116 178 D HA -0.088 4.552 4.640 0.000 0.000 0.193 178 D C 2.089 178.322 176.300 -0.112 0.000 0.998 178 D CA 0.843 54.792 54.000 -0.085 0.000 0.836 178 D CB -0.365 40.397 40.800 -0.063 0.000 0.951 178 D HN 0.168 nan 8.370 nan 0.000 0.449 179 L N 1.405 122.549 121.223 -0.132 0.000 2.017 179 L HA -0.176 4.164 4.340 0.000 0.000 0.208 179 L C 2.136 178.917 176.870 -0.149 0.000 1.073 179 L CA 1.803 56.559 54.840 -0.139 0.000 0.745 179 L CB -0.325 41.644 42.059 -0.149 0.000 0.894 179 L HN -0.118 nan 8.230 nan 0.000 0.432 180 K N -1.449 118.867 120.400 -0.141 0.000 2.032 180 K HA -0.166 4.154 4.320 0.000 0.000 0.209 180 K C 1.921 178.461 176.600 -0.100 0.000 1.048 180 K CA 1.949 58.165 56.287 -0.118 0.000 0.927 180 K CB -0.559 31.879 32.500 -0.104 0.000 0.712 180 K HN 0.366 nan 8.250 nan 0.000 0.441 181 T N 1.954 116.452 114.554 -0.094 0.000 2.624 181 T HA -0.189 4.161 4.350 0.000 0.000 0.268 181 T C 1.893 176.535 174.700 -0.096 0.000 1.041 181 T CA 1.631 63.687 62.100 -0.073 0.000 1.159 181 T CB -0.341 68.493 68.868 -0.057 0.000 0.863 181 T HN 0.160 nan 8.240 nan 0.000 0.434 182 I N 0.768 121.233 120.570 -0.176 0.000 2.151 182 I HA -0.198 3.972 4.170 0.000 0.000 0.243 182 I C 2.284 178.288 176.117 -0.188 0.000 1.080 182 I CA 1.083 62.206 61.300 -0.294 0.000 1.339 182 I CB -0.539 37.117 38.000 -0.574 0.000 1.039 182 I HN 0.202 nan 8.210 nan 0.000 0.409 183 I N 0.637 121.092 120.570 -0.192 0.000 2.127 183 I HA -0.307 3.863 4.170 0.000 0.000 0.241 183 I C 2.676 178.792 176.117 -0.002 0.000 1.075 183 I CA 1.645 62.874 61.300 -0.119 0.000 1.334 183 I CB -1.405 36.536 38.000 -0.097 0.000 1.040 183 I HN 0.318 nan 8.210 nan 0.000 0.405 184 R N 0.803 121.294 120.500 -0.015 0.000 2.081 184 R HA -0.151 4.189 4.340 0.000 0.000 0.235 184 R C 2.359 178.681 176.300 0.036 0.000 1.131 184 R CA 1.689 57.798 56.100 0.016 0.000 0.960 184 R CB -0.164 30.137 30.300 0.003 0.000 0.856 184 R HN 0.335 nan 8.270 nan 0.000 0.436 185 A N 1.305 124.140 122.820 0.025 0.000 1.908 185 A HA -0.182 4.138 4.320 0.000 0.000 0.218 185 A C 1.945 179.578 177.584 0.081 0.000 1.181 185 A CA 1.581 53.648 52.037 0.051 0.000 0.627 185 A CB -0.443 18.587 19.000 0.051 0.000 0.818 185 A HN 0.381 nan 8.150 nan 0.000 0.445 186 E N -0.138 120.124 120.200 0.104 0.000 2.077 186 E HA -0.171 4.179 4.350 0.000 0.000 0.193 186 E C 2.100 178.768 176.600 0.112 0.000 0.989 186 E CA 1.047 57.530 56.400 0.138 0.000 0.800 186 E CB -0.317 29.518 29.700 0.226 0.000 0.746 186 E HN 0.616 nan 8.360 nan 0.000 0.452 187 R N 0.246 120.809 120.500 0.105 0.000 2.285 187 R HA 0.029 4.369 4.340 0.000 0.000 0.213 187 R C 2.121 178.473 176.300 0.087 0.000 1.068 187 R CA 0.349 56.505 56.100 0.093 0.000 1.004 187 R CB -0.058 30.295 30.300 0.088 0.000 0.873 187 R HN 0.135 nan 8.270 nan 0.000 0.467 188 L N 0.248 121.520 121.223 0.081 0.000 2.567 188 L HA 0.085 4.425 4.340 0.000 0.000 0.225 188 L C 0.654 177.566 176.870 0.069 0.000 1.119 188 L CA -0.128 54.757 54.840 0.076 0.000 0.871 188 L CB -0.014 42.082 42.059 0.062 0.000 1.036 188 L HN 0.009 nan 8.230 nan 0.000 0.459 189 R N 0.143 120.684 120.500 0.070 0.000 2.756 189 R HA -0.096 4.244 4.340 0.000 0.000 0.264 189 R C 1.135 177.468 176.300 0.055 0.000 1.026 189 R CA 0.011 56.146 56.100 0.059 0.000 1.121 189 R CB 0.391 30.725 30.300 0.056 0.000 0.999 189 R HN 0.006 nan 8.270 nan 0.000 0.449 190 M N 2.087 121.714 119.600 0.044 0.000 2.117 190 M HA -0.181 4.300 4.480 0.000 0.000 0.262 190 M C 1.758 178.085 176.300 0.045 0.000 1.065 190 M CA 1.860 57.185 55.300 0.042 0.000 1.114 190 M CB -0.318 32.300 32.600 0.030 0.000 1.361 190 M HN 0.649 nan 8.290 nan 0.000 0.408 191 S N 0.007 115.730 115.700 0.038 0.000 2.380 191 S HA -0.267 4.204 4.470 0.000 0.000 0.229 191 S C 2.101 176.728 174.600 0.044 0.000 1.050 191 S CA 2.033 60.255 58.200 0.037 0.000 1.100 191 S CB -0.610 62.610 63.200 0.033 0.000 0.984 191 S HN 0.530 nan 8.310 nan 0.000 0.434 192 R N 0.418 120.948 120.500 0.050 0.000 2.127 192 R HA 0.116 4.456 4.340 0.000 0.000 0.217 192 R C 2.622 178.958 176.300 0.060 0.000 1.074 192 R CA 0.614 56.745 56.100 0.051 0.000 0.991 192 R CB -0.039 30.294 30.300 0.056 0.000 0.895 192 R HN 0.316 nan 8.270 nan 0.000 0.450 193 Q N 0.382 120.236 119.800 0.090 0.000 2.119 193 Q HA -0.169 4.171 4.340 0.000 0.000 0.201 193 Q C 1.758 177.858 176.000 0.166 0.000 0.972 193 Q CA 1.179 57.078 55.803 0.162 0.000 0.847 193 Q CB -0.054 28.787 28.738 0.171 0.000 0.903 193 Q HN 0.249 nan 8.270 nan 0.000 0.433 194 K N 0.714 121.174 120.400 0.101 0.000 2.103 194 K HA -0.250 4.071 4.320 0.000 0.000 0.207 194 K C 2.069 178.707 176.600 0.062 0.000 1.048 194 K CA 1.543 57.878 56.287 0.080 0.000 0.930 194 K CB 0.151 32.683 32.500 0.053 0.000 0.716 194 K HN 0.020 nan 8.250 nan 0.000 0.444 195 Q N 0.981 120.806 119.800 0.042 0.000 1.967 195 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 195 Q C 2.059 178.050 176.000 -0.015 0.000 0.985 195 Q CA 1.938 57.750 55.803 0.015 0.000 0.839 195 Q CB -0.224 28.521 28.738 0.012 0.000 0.906 195 Q HN 0.217 nan 8.270 nan 0.000 0.423 196 R N -1.415 119.050 120.500 -0.058 0.000 2.152 196 R HA -0.132 4.208 4.340 0.000 0.000 0.232 196 R C 0.511 176.613 176.300 -0.330 0.000 1.117 196 R CA 1.533 57.511 56.100 -0.204 0.000 0.981 196 R CB -0.056 30.078 30.300 -0.278 0.000 0.870 196 R HN 0.468 nan 8.270 nan 0.000 0.451 197 H N -0.673 118.406 119.070 0.015 0.000 2.475 197 H HA 0.083 4.639 4.556 0.000 0.000 0.276 197 H C 0.579 175.913 175.328 0.010 0.000 1.126 197 H CA -0.311 55.744 56.048 0.012 0.000 1.023 197 H CB 0.555 30.325 29.762 0.014 0.000 1.669 197 H HN 0.207 nan 8.280 nan 0.000 0.573 198 D N 1.384 121.828 120.400 0.073 0.000 2.126 198 D HA -0.223 4.417 4.640 0.000 0.000 0.190 198 D C 2.237 178.566 176.300 0.047 0.000 1.001 198 D CA 1.544 55.573 54.000 0.050 0.000 0.841 198 D CB 0.278 41.092 40.800 0.023 0.000 0.949 198 D HN 0.472 nan 8.370 nan 0.000 0.446 199 A N 0.739 123.584 122.820 0.041 0.000 1.877 199 A HA -0.155 4.165 4.320 0.000 0.000 0.216 199 A C 2.326 179.936 177.584 0.044 0.000 1.186 199 A CA 1.618 53.675 52.037 0.034 0.000 0.620 199 A CB -0.920 18.095 19.000 0.025 0.000 0.822 199 A HN 0.389 nan 8.150 nan 0.000 0.443 200 L N 0.093 121.358 121.223 0.069 0.000 2.017 200 L HA -0.125 4.215 4.340 0.000 0.000 0.208 200 L C 2.209 179.104 176.870 0.042 0.000 1.073 200 L CA 1.925 56.802 54.840 0.062 0.000 0.745 200 L CB -0.501 41.614 42.059 0.093 0.000 0.894 200 L HN 0.429 nan 8.230 nan 0.000 0.432 201 I N -0.858 119.744 120.570 0.052 0.000 2.335 201 I HA -0.298 3.872 4.170 0.000 0.000 0.251 201 I C 2.345 178.476 176.117 0.024 0.000 1.129 201 I CA 1.220 62.539 61.300 0.033 0.000 1.402 201 I CB -0.428 37.597 38.000 0.042 0.000 1.069 201 I HN 0.278 nan 8.210 nan 0.000 0.424 202 S N 0.705 116.421 115.700 0.026 0.000 2.343 202 S HA -0.152 4.318 4.470 0.000 0.000 0.219 202 S C 1.983 176.592 174.600 0.014 0.000 1.033 202 S CA 1.099 59.309 58.200 0.018 0.000 1.014 202 S CB -0.170 63.040 63.200 0.018 0.000 0.915 202 S HN 0.308 nan 8.310 nan 0.000 0.435 203 K N 1.371 121.781 120.400 0.016 0.000 2.160 203 K HA -0.012 4.308 4.320 0.000 0.000 0.206 203 K C 1.929 178.534 176.600 0.009 0.000 1.047 203 K CA 0.921 57.215 56.287 0.012 0.000 0.930 203 K CB -0.750 31.758 32.500 0.014 0.000 0.720 203 K HN 0.392 nan 8.250 nan 0.000 0.450 204 L N 0.169 121.397 121.223 0.008 0.000 2.217 204 L HA -0.069 4.271 4.340 0.000 0.000 0.211 204 L C 2.124 178.996 176.870 0.004 0.000 1.107 204 L CA 0.594 55.436 54.840 0.004 0.000 0.783 204 L CB -0.189 41.870 42.059 0.000 0.000 0.919 204 L HN 0.058 nan 8.230 nan 0.000 0.442 205 L N -1.018 120.209 121.223 0.006 0.000 2.529 205 L HA 0.209 4.549 4.340 0.000 0.000 0.223 205 L C 1.092 177.965 176.870 0.005 0.000 1.113 205 L CA -0.273 54.570 54.840 0.005 0.000 0.861 205 L CB -0.040 42.023 42.059 0.007 0.000 1.012 205 L HN 0.131 nan 8.230 nan 0.000 0.461 206 A N 0.000 122.823 122.820 0.005 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 52.040 52.037 0.005 0.000 0.836 206 A CB 0.000 19.003 19.000 0.005 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486