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 2ab6_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMTLGYWNIR GLAHSIRLLL EYTDSSYEEK KYTMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGTHKIT QSNAILRYIA RKHNLCGESE KEQIREDILE DATA SEQUENCE NQFMDSRMQL AKLCYDPDFE KLKPEYLQAL PEMLKLYSQF LGKQPWFLGD DATA SEQUENCE KITFVDFIAY DVLERNQVFE PSCLDAFPNL KDFISRFEGL EKISAYMKSS DATA SEQUENCE RFLPRPVFTK MAVWGNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.363 177.300 0.105 0.000 1.155 1 P CA 0.000 63.145 63.100 0.076 0.000 0.800 1 P CB 0.000 31.729 31.700 0.048 0.000 0.726 2 M N 0.642 120.327 119.600 0.142 0.000 2.246 2 M HA 0.237 4.717 4.480 -0.001 0.000 0.327 2 M C -0.107 176.296 176.300 0.173 0.000 1.090 2 M CA 0.886 56.284 55.300 0.163 0.000 1.087 2 M CB 0.060 32.770 32.600 0.182 0.000 1.587 2 M HN 0.266 nan 8.290 nan 0.000 0.444 3 T N 3.408 118.060 114.554 0.162 0.000 2.779 3 T HA 0.552 4.902 4.350 -0.001 0.000 0.280 3 T C -0.869 173.904 174.700 0.122 0.000 0.987 3 T CA -0.683 61.515 62.100 0.163 0.000 0.966 3 T CB 1.180 70.162 68.868 0.189 0.000 0.933 3 T HN 0.450 nan 8.240 nan 0.000 0.442 4 L N 3.753 125.020 121.223 0.074 0.000 2.276 4 L HA 0.728 5.068 4.340 -0.001 0.000 0.286 4 L C 0.271 177.008 176.870 -0.222 0.000 1.024 4 L CA -0.052 54.745 54.840 -0.072 0.000 0.826 4 L CB 0.525 42.568 42.059 -0.027 0.000 1.211 4 L HN 0.740 nan 8.230 nan 0.000 0.422 5 G N 3.716 112.089 108.800 -0.711 0.000 2.343 5 G HA2 0.505 4.465 3.960 -0.001 0.000 0.319 5 G HA3 0.505 4.465 3.960 -0.001 0.000 0.319 5 G C -1.806 172.810 174.900 -0.474 0.000 1.126 5 G CA -0.144 44.423 45.100 -0.887 0.000 0.889 5 G HN 0.570 nan 8.290 nan 0.000 0.457 6 Y N 0.657 120.774 120.300 -0.305 0.000 2.741 6 Y HA 0.447 4.997 4.550 -0.001 0.000 0.339 6 Y C -0.921 174.903 175.900 -0.126 0.000 1.226 6 Y CA -2.129 55.796 58.100 -0.291 0.000 1.072 6 Y CB 0.686 39.056 38.460 -0.149 0.000 1.331 6 Y HN 0.674 nan 8.280 nan 0.000 0.453 7 W N 2.058 122.881 121.300 -0.796 0.000 2.124 7 W HA 0.078 4.737 4.660 -0.001 0.000 0.356 7 W C 0.982 177.376 176.519 -0.208 0.000 1.302 7 W CA 0.222 57.263 57.345 -0.508 0.000 1.293 7 W CB 0.331 29.370 29.460 -0.701 0.000 1.199 7 W HN 0.529 nan 8.180 nan 0.000 0.606 8 N N 2.678 121.507 118.700 0.216 0.000 2.878 8 N HA 0.111 4.850 4.740 -0.001 0.000 0.282 8 N C -0.886 174.686 175.510 0.104 0.000 1.284 8 N CA 0.034 53.168 53.050 0.141 0.000 1.053 8 N CB -0.913 37.644 38.487 0.117 0.000 1.382 8 N HN 0.358 nan 8.380 nan 0.000 0.529 9 I N -4.423 116.229 120.570 0.138 0.000 3.322 9 I HA 0.519 4.689 4.170 -0.001 0.000 0.313 9 I C 1.372 177.590 176.117 0.168 0.000 1.129 9 I CA -1.229 60.130 61.300 0.098 0.000 0.963 9 I CB 1.636 39.674 38.000 0.064 0.000 1.273 9 I HN -0.230 nan 8.210 nan 0.000 0.473 10 R N 1.372 121.890 120.500 0.030 0.000 2.126 10 R HA 0.047 4.386 4.340 -0.001 0.000 0.224 10 R C 1.424 177.794 176.300 0.117 0.000 1.128 10 R CA 2.352 58.430 56.100 -0.036 0.000 0.895 10 R CB -1.083 29.036 30.300 -0.301 0.000 0.817 10 R HN 1.111 nan 8.270 nan 0.000 0.435 11 G N 0.110 108.965 108.800 0.091 0.000 2.672 11 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.324 11 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.324 11 G C 0.620 175.558 174.900 0.064 0.000 1.286 11 G CA 0.730 45.958 45.100 0.213 0.000 1.004 11 G HN 0.414 nan 8.290 nan 0.000 0.548 12 L N 1.534 122.706 121.223 -0.086 0.000 2.592 12 L HA 0.431 4.770 4.340 -0.001 0.000 0.227 12 L C 2.841 179.498 176.870 -0.356 0.000 1.127 12 L CA 0.909 55.628 54.840 -0.202 0.000 0.884 12 L CB 0.017 41.969 42.059 -0.179 0.000 1.065 12 L HN 0.653 nan 8.230 nan 0.000 0.457 13 A N -1.549 120.975 122.820 -0.493 0.000 2.195 13 A HA -0.104 4.216 4.320 -0.001 0.000 0.210 13 A C 1.881 179.445 177.584 -0.033 0.000 1.165 13 A CA 0.300 52.125 52.037 -0.353 0.000 0.806 13 A CB -0.384 18.378 19.000 -0.397 0.000 0.847 13 A HN 0.349 nan 8.150 nan 0.000 0.482 14 H N 0.833 119.873 119.070 -0.050 0.000 2.319 14 H HA -0.104 4.451 4.556 -0.001 0.000 0.297 14 H C 2.254 177.667 175.328 0.141 0.000 1.097 14 H CA 2.221 58.316 56.048 0.077 0.000 1.285 14 H CB -0.091 29.716 29.762 0.075 0.000 1.368 14 H HN 0.399 nan 8.280 nan 0.000 0.495 15 S N -0.442 115.332 115.700 0.124 0.000 2.368 15 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 15 S C 2.381 177.006 174.600 0.041 0.000 1.029 15 S CA 1.253 59.530 58.200 0.128 0.000 0.988 15 S CB -0.159 63.114 63.200 0.121 0.000 0.838 15 S HN 0.377 nan 8.310 nan 0.000 0.462 16 I N 1.188 121.728 120.570 -0.050 0.000 2.226 16 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 16 I C 2.653 178.638 176.117 -0.221 0.000 1.100 16 I CA 1.198 62.407 61.300 -0.151 0.000 1.374 16 I CB -0.327 37.572 38.000 -0.169 0.000 1.057 16 I HN 0.138 nan 8.210 nan 0.000 0.413 17 R N 0.704 121.113 120.500 -0.151 0.000 2.081 17 R HA -0.121 4.219 4.340 -0.001 0.000 0.235 17 R C 2.335 178.478 176.300 -0.262 0.000 1.131 17 R CA 1.371 57.355 56.100 -0.193 0.000 0.960 17 R CB -0.379 29.969 30.300 0.080 0.000 0.856 17 R HN 0.310 nan 8.270 nan 0.000 0.436 18 L N 0.008 121.187 121.223 -0.073 0.000 2.093 18 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 18 L C 2.255 179.155 176.870 0.049 0.000 1.085 18 L CA 0.609 55.484 54.840 0.059 0.000 0.755 18 L CB -0.313 41.968 42.059 0.370 0.000 0.904 18 L HN 0.187 nan 8.230 nan 0.000 0.435 19 L N -0.454 120.651 121.223 -0.198 0.000 2.093 19 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 19 L C 2.255 178.886 176.870 -0.398 0.000 1.085 19 L CA 1.573 56.031 54.840 -0.637 0.000 0.755 19 L CB -0.283 41.306 42.059 -0.784 0.000 0.904 19 L HN 0.096 nan 8.230 nan 0.000 0.435 20 L N -0.793 120.192 121.223 -0.398 0.000 2.083 20 L HA -0.165 4.175 4.340 -0.001 0.000 0.209 20 L C 2.603 179.313 176.870 -0.266 0.000 1.083 20 L CA 1.044 55.626 54.840 -0.431 0.000 0.752 20 L CB -0.599 40.941 42.059 -0.864 0.000 0.899 20 L HN 0.298 nan 8.230 nan 0.000 0.433 21 E N -0.679 119.368 120.200 -0.254 0.000 2.046 21 E HA -0.232 4.118 4.350 -0.001 0.000 0.190 21 E C 2.024 178.561 176.600 -0.106 0.000 0.982 21 E CA 1.192 57.486 56.400 -0.177 0.000 0.800 21 E CB -0.407 29.027 29.700 -0.442 0.000 0.756 21 E HN 0.435 nan 8.360 nan 0.000 0.449 22 Y N 2.397 122.589 120.300 -0.181 0.000 2.114 22 Y HA -0.237 4.312 4.550 -0.001 0.000 0.282 22 Y C 2.352 178.133 175.900 -0.199 0.000 1.165 22 Y CA 2.450 60.469 58.100 -0.136 0.000 1.148 22 Y CB -0.481 37.990 38.460 0.019 0.000 0.972 22 Y HN 0.061 nan 8.280 nan 0.000 0.504 23 T N -2.922 111.448 114.554 -0.307 0.000 3.148 23 T HA 0.057 4.406 4.350 -0.001 0.000 0.253 23 T C 0.481 174.922 174.700 -0.432 0.000 1.134 23 T CA 0.677 62.447 62.100 -0.551 0.000 1.051 23 T CB -0.460 67.846 68.868 -0.937 0.000 0.959 23 T HN 0.390 nan 8.240 nan 0.000 0.525 24 D N 0.556 120.796 120.400 -0.267 0.000 2.772 24 D HA -0.138 4.502 4.640 -0.001 0.000 0.233 24 D C -0.581 175.680 176.300 -0.066 0.000 1.143 24 D CA 0.332 54.248 54.000 -0.140 0.000 0.700 24 D CB -1.658 39.062 40.800 -0.133 0.000 1.076 24 D HN 0.477 nan 8.370 nan 0.000 0.430 25 S N -0.255 115.410 115.700 -0.058 0.000 2.548 25 S HA 0.293 4.763 4.470 -0.001 0.000 0.277 25 S C 0.240 174.937 174.600 0.163 0.000 1.315 25 S CA -0.320 57.902 58.200 0.037 0.000 1.050 25 S CB 1.574 64.761 63.200 -0.021 0.000 0.918 25 S HN 0.261 nan 8.310 nan 0.000 0.497 26 S N 3.548 119.326 115.700 0.130 0.000 2.429 26 S HA 0.399 4.868 4.470 -0.001 0.000 0.292 26 S C -0.846 173.868 174.600 0.189 0.000 1.183 26 S CA -0.403 57.864 58.200 0.112 0.000 1.088 26 S CB -0.715 62.526 63.200 0.068 0.000 1.018 26 S HN 0.593 nan 8.310 nan 0.000 0.511 27 Y N 1.919 122.222 120.300 0.006 0.000 2.581 27 Y HA 0.729 5.279 4.550 -0.001 0.000 0.337 27 Y C -1.134 174.775 175.900 0.015 0.000 1.108 27 Y CA -1.246 56.861 58.100 0.013 0.000 1.033 27 Y CB 0.749 39.209 38.460 0.001 0.000 1.318 27 Y HN 0.594 nan 8.280 nan 0.000 0.459 28 E N 1.094 121.292 120.200 -0.003 0.000 2.369 28 E HA 0.523 4.873 4.350 -0.001 0.000 0.270 28 E C -1.630 175.032 176.600 0.103 0.000 0.909 28 E CA -1.223 55.128 56.400 -0.083 0.000 0.775 28 E CB 2.854 32.516 29.700 -0.063 0.000 1.270 28 E HN 0.671 nan 8.360 nan 0.000 0.445 29 E N 1.148 121.387 120.200 0.066 0.000 2.156 29 E HA 0.190 4.540 4.350 -0.001 0.000 0.279 29 E C -0.945 175.661 176.600 0.009 0.000 0.965 29 E CA -0.990 55.464 56.400 0.090 0.000 0.789 29 E CB 1.666 31.442 29.700 0.126 0.000 1.098 29 E HN 0.242 nan 8.360 nan 0.000 0.397 30 K N 3.403 123.784 120.400 -0.031 0.000 2.250 30 K HA 0.118 4.437 4.320 -0.001 0.000 0.280 30 K C -0.802 175.650 176.600 -0.247 0.000 1.098 30 K CA -0.128 56.078 56.287 -0.134 0.000 0.916 30 K CB 0.209 32.673 32.500 -0.060 0.000 1.209 30 K HN 0.195 nan 8.250 nan 0.000 0.461 31 K N 3.956 124.217 120.400 -0.232 0.000 2.263 31 K HA 0.209 4.529 4.320 -0.001 0.000 0.272 31 K C -0.967 175.492 176.600 -0.234 0.000 1.033 31 K CA -0.657 55.545 56.287 -0.140 0.000 0.884 31 K CB 0.744 33.234 32.500 -0.017 0.000 1.107 31 K HN 0.420 nan 8.250 nan 0.000 0.460 32 Y N 0.764 121.037 120.300 -0.044 0.000 2.310 32 Y HA 0.185 4.735 4.550 -0.001 0.000 0.326 32 Y C 0.652 176.698 175.900 0.243 0.000 1.151 32 Y CA -0.337 57.764 58.100 0.002 0.000 1.195 32 Y CB 1.625 39.868 38.460 -0.363 0.000 1.210 32 Y HN 0.390 nan 8.280 nan 0.000 0.483 33 T N 4.666 119.478 114.554 0.431 0.000 2.770 33 T HA 0.312 4.661 4.350 -0.001 0.000 0.283 33 T C -0.177 174.784 174.700 0.435 0.000 0.988 33 T CA -0.732 61.599 62.100 0.385 0.000 0.957 33 T CB 0.578 69.566 68.868 0.198 0.000 0.930 33 T HN 0.559 nan 8.240 nan 0.000 0.443 34 M N 2.905 122.654 119.600 0.249 0.000 2.239 34 M HA 0.366 4.846 4.480 -0.001 0.000 0.348 34 M C 1.038 177.377 176.300 0.065 0.000 1.239 34 M CA -0.059 55.238 55.300 -0.005 0.000 1.114 34 M CB 0.260 32.583 32.600 -0.460 0.000 1.641 34 M HN 0.817 nan 8.290 nan 0.000 0.453 35 G N 3.541 112.397 108.800 0.094 0.000 2.699 35 G HA2 0.065 4.024 3.960 -0.001 0.000 0.246 35 G HA3 0.065 4.024 3.960 -0.001 0.000 0.246 35 G C -0.428 174.506 174.900 0.057 0.000 1.219 35 G CA -0.648 44.493 45.100 0.067 0.000 0.866 35 G HN 0.772 nan 8.290 nan 0.000 0.572 36 D N -0.176 120.220 120.400 -0.007 0.000 2.383 36 D HA 0.388 5.028 4.640 -0.001 0.000 0.248 36 D C 0.852 176.955 176.300 -0.328 0.000 1.170 36 D CA 0.144 54.107 54.000 -0.061 0.000 0.977 36 D CB 1.123 41.887 40.800 -0.060 0.000 1.120 36 D HN 0.524 nan 8.370 nan 0.000 0.481 37 A N 1.452 123.927 122.820 -0.575 0.000 2.520 37 A HA 0.142 4.462 4.320 -0.001 0.000 0.235 37 A C -1.242 176.117 177.584 -0.375 0.000 1.065 37 A CA -0.534 51.010 52.037 -0.822 0.000 0.764 37 A CB -0.060 18.610 19.000 -0.549 0.000 1.002 37 A HN 0.442 nan 8.150 nan 0.000 0.502 38 P HA 0.060 nan 4.420 nan 0.000 0.257 38 P C 0.213 177.263 177.300 -0.416 0.000 1.241 38 P CA 0.195 63.060 63.100 -0.392 0.000 0.816 38 P CB 0.394 31.986 31.700 -0.180 0.000 1.150 39 D N 0.611 120.827 120.400 -0.307 0.000 2.092 39 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 39 D C 0.358 176.599 176.300 -0.100 0.000 0.994 39 D CA 1.010 54.920 54.000 -0.150 0.000 0.828 39 D CB -0.768 39.989 40.800 -0.073 0.000 0.963 39 D HN 0.220 nan 8.370 nan 0.000 0.450 40 Y N 0.409 120.699 120.300 -0.016 0.000 3.037 40 Y HA -0.268 4.281 4.550 -0.001 0.000 0.204 40 Y C 0.036 175.929 175.900 -0.011 0.000 1.275 40 Y CA -0.207 57.868 58.100 -0.041 0.000 1.066 40 Y CB -1.730 36.696 38.460 -0.057 0.000 1.305 40 Y HN -0.007 nan 8.280 nan 0.000 0.499 41 D N 0.837 121.304 120.400 0.112 0.000 2.425 41 D HA 0.121 4.760 4.640 -0.001 0.000 0.247 41 D C 0.896 177.308 176.300 0.187 0.000 1.147 41 D CA 0.036 54.110 54.000 0.123 0.000 0.879 41 D CB 0.775 41.627 40.800 0.088 0.000 1.179 41 D HN 0.358 nan 8.370 nan 0.000 0.456 42 R N 1.920 122.563 120.500 0.239 0.000 2.472 42 R HA 0.062 4.401 4.340 -0.001 0.000 0.279 42 R C 1.548 178.083 176.300 0.391 0.000 0.953 42 R CA 0.238 56.583 56.100 0.409 0.000 1.088 42 R CB 0.291 30.845 30.300 0.423 0.000 1.197 42 R HN 0.551 nan 8.270 nan 0.000 0.536 43 S N 0.273 116.127 115.700 0.257 0.000 2.423 43 S HA -0.152 4.318 4.470 -0.001 0.000 0.231 43 S C 1.759 176.478 174.600 0.198 0.000 1.014 43 S CA 0.545 58.852 58.200 0.179 0.000 0.965 43 S CB -0.010 63.265 63.200 0.126 0.000 0.785 43 S HN 0.293 nan 8.310 nan 0.000 0.495 44 Q N 0.136 120.105 119.800 0.281 0.000 2.077 44 Q HA -0.180 4.160 4.340 -0.001 0.000 0.206 44 Q C 1.894 178.144 176.000 0.416 0.000 0.989 44 Q CA 1.936 57.944 55.803 0.342 0.000 0.853 44 Q CB -0.275 28.712 28.738 0.416 0.000 0.907 44 Q HN 0.903 nan 8.270 nan 0.000 0.418 45 W N 0.770 122.119 121.300 0.082 0.000 2.441 45 W HA -0.112 4.547 4.660 -0.001 0.000 0.302 45 W C 1.525 177.947 176.519 -0.161 0.000 1.191 45 W CA 0.516 57.655 57.345 -0.343 0.000 1.327 45 W CB -0.145 28.888 29.460 -0.711 0.000 1.128 45 W HN 0.107 nan 8.180 nan 0.000 0.522 46 L N 1.418 122.514 121.223 -0.213 0.000 2.042 46 L HA -0.321 4.018 4.340 -0.001 0.000 0.210 46 L C 2.335 179.063 176.870 -0.236 0.000 1.076 46 L CA 1.615 56.255 54.840 -0.332 0.000 0.749 46 L CB -1.196 40.830 42.059 -0.055 0.000 0.893 46 L HN 0.048 nan 8.230 nan 0.000 0.432 47 N N 0.839 119.489 118.700 -0.083 0.000 2.018 47 N HA -0.221 4.518 4.740 -0.001 0.000 0.196 47 N C 1.486 176.951 175.510 -0.075 0.000 1.043 47 N CA 1.902 54.931 53.050 -0.034 0.000 0.856 47 N CB -0.293 38.214 38.487 0.033 0.000 1.042 47 N HN 0.573 nan 8.380 nan 0.000 0.423 48 E N 0.250 120.397 120.200 -0.088 0.000 2.463 48 E HA 0.088 4.438 4.350 -0.001 0.000 0.193 48 E C 1.384 177.792 176.600 -0.320 0.000 1.041 48 E CA -0.096 56.248 56.400 -0.094 0.000 0.879 48 E CB 0.211 29.946 29.700 0.058 0.000 0.997 48 E HN 0.293 nan 8.360 nan 0.000 0.478 49 K N 1.204 121.155 120.400 -0.749 0.000 2.059 49 K HA -0.189 4.130 4.320 -0.001 0.000 0.212 49 K C 0.649 176.713 176.600 -0.893 0.000 1.050 49 K CA 1.568 57.014 56.287 -1.402 0.000 0.927 49 K CB -0.175 31.197 32.500 -1.880 0.000 0.714 49 K HN 0.195 nan 8.250 nan 0.000 0.447 50 F N 0.392 120.123 119.950 -0.366 0.000 2.693 50 F HA 0.217 4.744 4.527 -0.001 0.000 0.303 50 F C 1.192 176.890 175.800 -0.170 0.000 1.097 50 F CA 0.193 58.055 58.000 -0.229 0.000 1.330 50 F CB 0.596 39.485 39.000 -0.185 0.000 1.067 50 F HN -0.055 nan 8.300 nan 0.000 0.565 51 K N -0.427 119.925 120.400 -0.080 0.000 2.374 51 K HA 0.273 4.592 4.320 -0.001 0.000 0.202 51 K C 1.149 177.706 176.600 -0.072 0.000 1.040 51 K CA 0.151 56.410 56.287 -0.048 0.000 1.085 51 K CB 0.453 32.933 32.500 -0.033 0.000 0.873 51 K HN 0.272 nan 8.250 nan 0.000 0.539 52 L N -0.040 121.103 121.223 -0.133 0.000 2.607 52 L HA 0.205 4.544 4.340 -0.001 0.000 0.228 52 L C 0.904 177.695 176.870 -0.132 0.000 1.123 52 L CA 0.137 54.884 54.840 -0.155 0.000 0.890 52 L CB 0.370 42.246 42.059 -0.305 0.000 1.103 52 L HN 0.279 nan 8.230 nan 0.000 0.468 53 G N 0.996 109.735 108.800 -0.103 0.000 2.221 53 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.265 53 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.265 53 G C 0.046 174.893 174.900 -0.089 0.000 1.041 53 G CA -0.062 44.990 45.100 -0.079 0.000 0.807 53 G HN 0.245 nan 8.290 nan 0.000 0.502 54 L N -0.121 121.034 121.223 -0.114 0.000 2.350 54 L HA 0.385 4.724 4.340 -0.001 0.000 0.275 54 L C 1.334 178.143 176.870 -0.103 0.000 1.099 54 L CA -0.909 53.878 54.840 -0.089 0.000 0.808 54 L CB 0.660 42.668 42.059 -0.084 0.000 1.149 54 L HN -0.000 nan 8.230 nan 0.000 0.442 55 D N 1.809 122.143 120.400 -0.110 0.000 2.144 55 D HA -0.091 4.549 4.640 -0.001 0.000 0.200 55 D C 0.164 176.112 176.300 -0.586 0.000 0.978 55 D CA 1.929 55.737 54.000 -0.319 0.000 0.833 55 D CB 0.154 40.779 40.800 -0.292 0.000 0.961 55 D HN 0.310 nan 8.370 nan 0.000 0.470 56 F N 0.588 120.543 119.950 0.008 0.000 2.622 56 F HA 0.311 4.838 4.527 -0.001 0.000 0.338 56 F C -2.344 173.459 175.800 0.006 0.000 1.334 56 F CA -2.174 55.837 58.000 0.019 0.000 1.179 56 F CB 1.287 40.304 39.000 0.028 0.000 1.471 56 F HN -0.359 nan 8.300 nan 0.000 0.576 57 P HA 0.002 nan 4.420 nan 0.000 0.261 57 P C -0.250 177.173 177.300 0.205 0.000 1.173 57 P CA 0.642 63.741 63.100 -0.002 0.000 0.760 57 P CB 0.481 31.919 31.700 -0.435 0.000 0.783 58 N N 1.929 120.839 118.700 0.349 0.000 3.171 58 N HA 0.302 5.042 4.740 -0.001 0.000 0.239 58 N C -1.982 173.488 175.510 -0.065 0.000 1.275 58 N CA -0.503 52.670 53.050 0.205 0.000 0.920 58 N CB 0.894 39.465 38.487 0.141 0.000 1.554 58 N HN 0.074 nan 8.380 nan 0.000 0.504 59 L N 2.505 123.556 121.223 -0.287 0.000 2.305 59 L HA 0.608 4.948 4.340 -0.001 0.000 0.284 59 L C -1.997 174.913 176.870 0.067 0.000 1.013 59 L CA -1.439 53.221 54.840 -0.301 0.000 0.819 59 L CB 1.928 43.503 42.059 -0.807 0.000 1.227 59 L HN 0.390 nan 8.230 nan 0.000 0.417 60 P HA 0.318 nan 4.420 nan 0.000 0.282 60 P C -1.736 175.540 177.300 -0.040 0.000 1.259 60 P CA -0.427 62.619 63.100 -0.090 0.000 0.826 60 P CB 1.165 32.695 31.700 -0.283 0.000 1.064 61 Y N -0.289 119.975 120.300 -0.059 0.000 2.512 61 Y HA 0.753 5.303 4.550 -0.001 0.000 0.348 61 Y C -1.688 174.205 175.900 -0.013 0.000 0.990 61 Y CA -1.815 56.267 58.100 -0.029 0.000 1.033 61 Y CB 1.121 39.584 38.460 0.005 0.000 1.259 61 Y HN 0.184 nan 8.280 nan 0.000 0.461 62 L N 4.183 125.512 121.223 0.176 0.000 2.333 62 L HA 0.644 4.984 4.340 -0.001 0.000 0.280 62 L C -1.412 175.550 176.870 0.153 0.000 1.004 62 L CA -0.720 54.189 54.840 0.115 0.000 0.820 62 L CB 1.270 43.330 42.059 0.003 0.000 1.247 62 L HN 0.760 nan 8.230 nan 0.000 0.416 63 I N 4.419 125.109 120.570 0.200 0.000 2.339 63 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 63 I C -0.668 175.521 176.117 0.119 0.000 0.994 63 I CA -0.153 61.229 61.300 0.137 0.000 1.191 63 I CB 1.419 39.513 38.000 0.156 0.000 1.343 63 I HN 0.501 nan 8.210 nan 0.000 0.458 64 D N 5.790 126.253 120.400 0.106 0.000 2.502 64 D HA 0.385 5.024 4.640 -0.001 0.000 0.301 64 D C 0.700 177.089 176.300 0.148 0.000 1.202 64 D CA 0.516 54.618 54.000 0.170 0.000 0.878 64 D CB 0.592 41.562 40.800 0.283 0.000 1.062 64 D HN 0.753 nan 8.370 nan 0.000 0.499 65 G N 2.172 111.019 108.800 0.079 0.000 2.677 65 G HA2 -0.446 3.513 3.960 -0.001 0.000 0.321 65 G HA3 -0.446 3.513 3.960 -0.001 0.000 0.321 65 G C 1.312 176.180 174.900 -0.053 0.000 1.181 65 G CA 0.891 46.004 45.100 0.022 0.000 0.965 65 G HN 0.420 nan 8.290 nan 0.000 0.548 66 T N 1.347 115.798 114.554 -0.171 0.000 2.904 66 T HA 0.106 4.455 4.350 -0.001 0.000 0.267 66 T C 0.935 175.441 174.700 -0.322 0.000 1.059 66 T CA 1.801 63.724 62.100 -0.294 0.000 1.137 66 T CB -0.200 68.403 68.868 -0.442 0.000 0.879 66 T HN 0.692 nan 8.240 nan 0.000 0.467 67 H N 1.352 120.406 119.070 -0.027 0.000 2.668 67 H HA 0.494 5.050 4.556 -0.001 0.000 0.303 67 H C -0.309 174.948 175.328 -0.119 0.000 1.074 67 H CA -0.217 55.770 56.048 -0.102 0.000 1.406 67 H CB 0.543 30.184 29.762 -0.202 0.000 1.442 67 H HN 0.059 nan 8.280 nan 0.000 0.482 68 K N 3.736 124.132 120.400 -0.007 0.000 2.450 68 K HA 0.472 4.792 4.320 -0.001 0.000 0.257 68 K C -0.963 175.622 176.600 -0.025 0.000 0.953 68 K CA -0.251 56.026 56.287 -0.017 0.000 0.844 68 K CB 1.597 34.080 32.500 -0.028 0.000 1.103 68 K HN 0.464 nan 8.250 nan 0.000 0.429 69 I N 2.325 122.878 120.570 -0.028 0.000 2.466 69 I HA 0.310 4.479 4.170 -0.001 0.000 0.289 69 I C 0.230 176.375 176.117 0.048 0.000 1.026 69 I CA -0.578 60.700 61.300 -0.037 0.000 1.078 69 I CB 2.172 40.068 38.000 -0.174 0.000 1.249 69 I HN 0.658 nan 8.210 nan 0.000 0.429 70 T N 1.608 116.204 114.554 0.070 0.000 2.870 70 T HA 0.575 4.925 4.350 -0.001 0.000 0.277 70 T C -0.713 174.008 174.700 0.034 0.000 1.000 70 T CA -0.696 61.456 62.100 0.086 0.000 0.982 70 T CB 1.468 70.416 68.868 0.133 0.000 1.249 70 T HN 0.490 nan 8.240 nan 0.000 0.589 71 Q N 0.112 119.925 119.800 0.021 0.000 2.979 71 Q HA -0.139 4.200 4.340 -0.001 0.000 0.108 71 Q C 1.142 177.125 176.000 -0.029 0.000 1.574 71 Q CA 0.733 56.530 55.803 -0.010 0.000 0.387 71 Q CB -1.445 27.278 28.738 -0.026 0.000 0.612 71 Q HN 1.197 nan 8.270 nan 0.000 0.321 72 S N 1.333 117.011 115.700 -0.037 0.000 2.382 72 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 72 S C 1.176 175.748 174.600 -0.046 0.000 1.027 72 S CA 1.368 59.532 58.200 -0.060 0.000 0.991 72 S CB 0.103 63.257 63.200 -0.076 0.000 0.823 72 S HN 0.588 nan 8.310 nan 0.000 0.469 73 N N 2.732 121.420 118.700 -0.020 0.000 2.188 73 N HA 0.098 4.837 4.740 -0.001 0.000 0.184 73 N C 1.988 177.442 175.510 -0.093 0.000 1.018 73 N CA 1.451 54.492 53.050 -0.016 0.000 0.858 73 N CB -1.021 37.489 38.487 0.038 0.000 0.989 73 N HN 0.623 nan 8.380 nan 0.000 0.426 74 A N 1.231 124.010 122.820 -0.068 0.000 1.902 74 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 74 A C 2.301 179.841 177.584 -0.072 0.000 1.181 74 A CA 0.959 52.954 52.037 -0.071 0.000 0.623 74 A CB -0.654 18.320 19.000 -0.044 0.000 0.818 74 A HN 0.224 nan 8.150 nan 0.000 0.443 75 I N -0.595 119.935 120.570 -0.068 0.000 2.179 75 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 75 I C 2.405 178.482 176.117 -0.066 0.000 1.088 75 I CA 1.109 62.381 61.300 -0.047 0.000 1.357 75 I CB -0.412 37.548 38.000 -0.065 0.000 1.051 75 I HN 0.275 nan 8.210 nan 0.000 0.409 76 L N 0.285 121.422 121.223 -0.144 0.000 2.042 76 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 76 L C 2.799 179.396 176.870 -0.455 0.000 1.076 76 L CA 1.541 56.240 54.840 -0.234 0.000 0.749 76 L CB -0.478 41.498 42.059 -0.138 0.000 0.893 76 L HN 0.167 nan 8.230 nan 0.000 0.432 77 R N -1.608 118.560 120.500 -0.553 0.000 2.090 77 R HA -0.191 4.149 4.340 -0.001 0.000 0.228 77 R C 2.270 178.408 176.300 -0.270 0.000 1.110 77 R CA 1.410 57.141 56.100 -0.616 0.000 0.973 77 R CB -0.474 29.547 30.300 -0.465 0.000 0.869 77 R HN 0.254 nan 8.270 nan 0.000 0.440 78 Y N 1.627 121.774 120.300 -0.257 0.000 2.097 78 Y HA -0.246 4.303 4.550 -0.001 0.000 0.282 78 Y C 1.892 177.699 175.900 -0.156 0.000 1.152 78 Y CA 1.679 59.667 58.100 -0.187 0.000 1.136 78 Y CB -0.306 38.061 38.460 -0.156 0.000 0.975 78 Y HN -0.084 nan 8.280 nan 0.000 0.498 79 I N 0.206 120.665 120.570 -0.185 0.000 2.315 79 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 79 I C 2.662 178.711 176.117 -0.113 0.000 1.117 79 I CA 1.150 62.339 61.300 -0.186 0.000 1.404 79 I CB -0.770 37.165 38.000 -0.107 0.000 1.071 79 I HN 0.331 nan 8.210 nan 0.000 0.419 80 A N 0.811 123.534 122.820 -0.162 0.000 1.933 80 A HA -0.174 4.145 4.320 -0.001 0.000 0.218 80 A C 2.423 179.972 177.584 -0.059 0.000 1.175 80 A CA 1.371 53.362 52.037 -0.076 0.000 0.628 80 A CB -0.502 18.453 19.000 -0.075 0.000 0.814 80 A HN 0.305 nan 8.150 nan 0.000 0.444 81 R N -0.699 119.713 120.500 -0.148 0.000 2.115 81 R HA -0.051 4.289 4.340 -0.001 0.000 0.230 81 R C 2.115 178.297 176.300 -0.197 0.000 1.111 81 R CA 1.356 57.370 56.100 -0.143 0.000 0.976 81 R CB -0.191 30.010 30.300 -0.165 0.000 0.870 81 R HN 0.471 nan 8.270 nan 0.000 0.445 82 K N -0.175 120.042 120.400 -0.305 0.000 2.439 82 K HA -0.108 4.211 4.320 -0.001 0.000 0.197 82 K C 0.148 176.392 176.600 -0.593 0.000 1.041 82 K CA 1.101 57.110 56.287 -0.464 0.000 0.970 82 K CB 0.200 32.341 32.500 -0.599 0.000 0.773 82 K HN 0.307 nan 8.250 nan 0.000 0.479 83 H N -1.129 117.862 119.070 -0.132 0.000 2.750 83 H HA 0.158 4.714 4.556 -0.001 0.000 0.252 83 H C -0.807 174.495 175.328 -0.043 0.000 1.176 83 H CA -0.293 55.703 56.048 -0.087 0.000 0.987 83 H CB 0.231 29.939 29.762 -0.089 0.000 1.810 83 H HN 0.171 nan 8.280 nan 0.000 0.630 84 N N 1.750 120.462 118.700 0.021 0.000 2.688 84 N HA -0.187 4.553 4.740 -0.001 0.000 0.258 84 N C -0.860 174.696 175.510 0.076 0.000 1.016 84 N CA 0.161 53.232 53.050 0.036 0.000 0.747 84 N CB -0.670 37.831 38.487 0.024 0.000 0.895 84 N HN 0.454 nan 8.380 nan 0.000 0.543 85 L N 0.995 122.276 121.223 0.095 0.000 2.999 85 L HA 0.390 4.729 4.340 -0.001 0.000 0.263 85 L C -0.330 176.653 176.870 0.189 0.000 1.320 85 L CA -0.512 54.403 54.840 0.125 0.000 0.913 85 L CB 0.694 42.827 42.059 0.123 0.000 1.296 85 L HN 0.200 nan 8.230 nan 0.000 0.546 86 C N -0.287 119.109 119.300 0.160 0.000 2.779 86 C HA 0.733 5.193 4.460 -0.001 0.000 0.314 86 C C 1.108 176.186 174.990 0.148 0.000 1.231 86 C CA -0.862 58.281 59.018 0.208 0.000 1.652 86 C CB 1.814 29.647 27.740 0.155 0.000 2.198 86 C HN 0.648 nan 8.230 nan 0.000 0.483 87 G N 1.172 110.063 108.800 0.152 0.000 2.398 87 G HA2 0.320 4.280 3.960 -0.001 0.000 0.246 87 G HA3 0.320 4.280 3.960 -0.001 0.000 0.246 87 G C 0.217 175.175 174.900 0.097 0.000 1.289 87 G CA 0.187 45.356 45.100 0.115 0.000 0.869 87 G HN 0.913 nan 8.290 nan 0.000 0.543 88 E N 0.703 120.950 120.200 0.079 0.000 2.094 88 E HA 0.028 4.377 4.350 -0.001 0.000 0.193 88 E C 1.932 178.565 176.600 0.056 0.000 0.950 88 E CA 0.494 56.931 56.400 0.062 0.000 0.842 88 E CB 0.118 29.849 29.700 0.053 0.000 0.816 88 E HN 0.598 nan 8.360 nan 0.000 0.465 89 S N 0.980 116.713 115.700 0.055 0.000 2.589 89 S HA -0.009 4.460 4.470 -0.001 0.000 0.265 89 S C 1.130 175.762 174.600 0.053 0.000 1.342 89 S CA -0.379 57.850 58.200 0.048 0.000 1.005 89 S CB 1.428 64.655 63.200 0.044 0.000 0.909 89 S HN 0.056 nan 8.310 nan 0.000 0.555 90 E N 1.257 121.484 120.200 0.045 0.000 2.049 90 E HA -0.174 4.175 4.350 -0.001 0.000 0.198 90 E C 1.860 178.493 176.600 0.055 0.000 1.007 90 E CA 1.930 58.359 56.400 0.047 0.000 0.809 90 E CB -0.330 29.393 29.700 0.038 0.000 0.749 90 E HN 0.735 nan 8.360 nan 0.000 0.450 91 K N -0.061 120.369 120.400 0.050 0.000 2.103 91 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 91 K C 2.250 178.895 176.600 0.075 0.000 1.048 91 K CA 1.630 57.950 56.287 0.055 0.000 0.930 91 K CB -0.148 32.376 32.500 0.040 0.000 0.716 91 K HN 0.255 nan 8.250 nan 0.000 0.444 92 E N 0.524 120.769 120.200 0.076 0.000 2.106 92 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 92 E C 2.148 178.811 176.600 0.104 0.000 0.984 92 E CA 0.956 57.413 56.400 0.095 0.000 0.806 92 E CB 0.111 29.865 29.700 0.089 0.000 0.750 92 E HN 0.298 nan 8.360 nan 0.000 0.458 93 Q N 0.231 120.086 119.800 0.092 0.000 2.079 93 Q HA -0.116 4.223 4.340 -0.001 0.000 0.200 93 Q C 2.275 178.331 176.000 0.094 0.000 0.974 93 Q CA 0.902 56.763 55.803 0.096 0.000 0.840 93 Q CB -0.023 28.765 28.738 0.083 0.000 0.898 93 Q HN 0.325 nan 8.270 nan 0.000 0.430 94 I N 0.384 121.006 120.570 0.086 0.000 2.163 94 I HA -0.327 3.842 4.170 -0.001 0.000 0.243 94 I C 2.404 178.587 176.117 0.111 0.000 1.085 94 I CA 1.350 62.701 61.300 0.085 0.000 1.347 94 I CB -0.196 37.851 38.000 0.077 0.000 1.044 94 I HN 0.125 nan 8.210 nan 0.000 0.408 95 R N 0.212 120.804 120.500 0.154 0.000 2.092 95 R HA -0.194 4.145 4.340 -0.001 0.000 0.231 95 R C 2.258 178.660 176.300 0.170 0.000 1.119 95 R CA 1.461 57.713 56.100 0.253 0.000 0.970 95 R CB -0.240 30.259 30.300 0.333 0.000 0.864 95 R HN 0.413 nan 8.270 nan 0.000 0.440 96 E N 0.681 120.952 120.200 0.119 0.000 2.051 96 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 96 E C 1.102 177.734 176.600 0.052 0.000 0.991 96 E CA 1.671 58.101 56.400 0.050 0.000 0.799 96 E CB 0.131 29.876 29.700 0.075 0.000 0.748 96 E HN 0.214 nan 8.360 nan 0.000 0.449 97 D N 0.462 120.911 120.400 0.082 0.000 2.117 97 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 97 D C 2.086 178.405 176.300 0.031 0.000 0.982 97 D CA 0.891 54.937 54.000 0.077 0.000 0.828 97 D CB -0.240 40.603 40.800 0.071 0.000 0.967 97 D HN 0.305 nan 8.370 nan 0.000 0.464 98 I N 0.596 121.168 120.570 0.004 0.000 2.127 98 I HA -0.271 3.899 4.170 -0.001 0.000 0.241 98 I C 2.461 178.503 176.117 -0.126 0.000 1.075 98 I CA 0.956 62.215 61.300 -0.067 0.000 1.334 98 I CB -0.216 37.729 38.000 -0.091 0.000 1.040 98 I HN -0.012 nan 8.210 nan 0.000 0.405 99 L N 0.358 121.505 121.223 -0.127 0.000 2.056 99 L HA -0.220 4.120 4.340 -0.001 0.000 0.207 99 L C 2.681 179.556 176.870 0.008 0.000 1.078 99 L CA 1.570 56.308 54.840 -0.170 0.000 0.749 99 L CB -0.656 41.344 42.059 -0.098 0.000 0.901 99 L HN 0.361 nan 8.230 nan 0.000 0.433 100 E N 0.469 120.701 120.200 0.053 0.000 2.070 100 E HA -0.269 4.080 4.350 -0.001 0.000 0.197 100 E C 1.781 178.444 176.600 0.106 0.000 1.004 100 E CA 1.717 58.193 56.400 0.127 0.000 0.805 100 E CB -0.119 29.696 29.700 0.192 0.000 0.744 100 E HN 0.498 nan 8.360 nan 0.000 0.451 101 N N -0.051 118.676 118.700 0.045 0.000 2.270 101 N HA -0.149 4.591 4.740 -0.001 0.000 0.181 101 N C 1.919 177.421 175.510 -0.012 0.000 1.016 101 N CA 1.187 54.249 53.050 0.019 0.000 0.870 101 N CB -0.109 38.377 38.487 -0.001 0.000 0.979 101 N HN 0.232 nan 8.380 nan 0.000 0.431 102 Q N 0.606 120.358 119.800 -0.080 0.000 2.049 102 Q HA 0.011 4.351 4.340 -0.001 0.000 0.198 102 Q C 1.627 177.577 176.000 -0.084 0.000 0.971 102 Q CA 1.283 56.993 55.803 -0.156 0.000 0.833 102 Q CB -0.388 28.155 28.738 -0.325 0.000 0.896 102 Q HN 0.150 nan 8.270 nan 0.000 0.434 103 F N -0.215 119.738 119.950 0.005 0.000 2.154 103 F HA -0.227 4.299 4.527 -0.000 0.000 0.301 103 F C 2.185 177.974 175.800 -0.017 0.000 1.087 103 F CA 1.539 59.510 58.000 -0.047 0.000 1.274 103 F CB -0.680 38.208 39.000 -0.187 0.000 1.009 103 F HN 0.241 nan 8.300 nan 0.000 0.485 104 M N 0.449 120.145 119.600 0.161 0.000 2.117 104 M HA -0.179 4.301 4.480 -0.001 0.000 0.262 104 M C 1.633 177.979 176.300 0.076 0.000 1.065 104 M CA 1.742 57.104 55.300 0.103 0.000 1.114 104 M CB -0.743 31.902 32.600 0.074 0.000 1.361 104 M HN -0.084 nan 8.290 nan 0.000 0.408 105 D N -0.671 119.758 120.400 0.049 0.000 2.149 105 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 105 D C 2.015 178.350 176.300 0.058 0.000 0.990 105 D CA 1.635 55.653 54.000 0.030 0.000 0.839 105 D CB -0.283 40.512 40.800 -0.009 0.000 0.948 105 D HN 0.357 nan 8.370 nan 0.000 0.460 106 S N -0.175 115.581 115.700 0.093 0.000 2.371 106 S HA -0.096 4.374 4.470 -0.001 0.000 0.224 106 S C 1.842 176.531 174.600 0.149 0.000 1.029 106 S CA 0.459 58.743 58.200 0.139 0.000 0.978 106 S CB 0.111 63.441 63.200 0.217 0.000 0.833 106 S HN 0.233 nan 8.310 nan 0.000 0.466 107 R N 1.061 121.645 120.500 0.141 0.000 2.096 107 R HA -0.085 4.254 4.340 -0.001 0.000 0.240 107 R C 2.212 178.582 176.300 0.117 0.000 1.139 107 R CA 1.709 57.885 56.100 0.126 0.000 0.952 107 R CB -0.319 30.048 30.300 0.112 0.000 0.854 107 R HN 0.372 nan 8.270 nan 0.000 0.436 108 M N 0.173 119.824 119.600 0.085 0.000 2.319 108 M HA -0.147 4.333 4.480 -0.001 0.000 0.265 108 M C 2.264 178.580 176.300 0.028 0.000 1.068 108 M CA 1.491 56.820 55.300 0.048 0.000 1.118 108 M CB -0.047 32.569 32.600 0.026 0.000 1.395 108 M HN 0.279 nan 8.290 nan 0.000 0.435 109 Q N 0.164 119.999 119.800 0.059 0.000 2.061 109 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 109 Q C 2.062 178.037 176.000 -0.042 0.000 0.984 109 Q CA 1.314 57.160 55.803 0.071 0.000 0.846 109 Q CB -0.260 28.593 28.738 0.192 0.000 0.902 109 Q HN 0.355 nan 8.270 nan 0.000 0.421 110 L N 0.391 121.579 121.223 -0.059 0.000 2.093 110 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 110 L C 2.081 178.828 176.870 -0.205 0.000 1.085 110 L CA 1.936 56.578 54.840 -0.328 0.000 0.755 110 L CB -0.733 41.216 42.059 -0.184 0.000 0.904 110 L HN 0.126 nan 8.230 nan 0.000 0.435 111 A N -0.859 121.937 122.820 -0.040 0.000 1.898 111 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 111 A C 2.435 179.932 177.584 -0.146 0.000 1.181 111 A CA 1.694 53.630 52.037 -0.168 0.000 0.620 111 A CB -0.569 18.429 19.000 -0.004 0.000 0.819 111 A HN 0.428 nan 8.150 nan 0.000 0.442 112 K N -0.650 119.689 120.400 -0.101 0.000 2.063 112 K HA -0.195 4.124 4.320 -0.001 0.000 0.208 112 K C 1.960 178.532 176.600 -0.047 0.000 1.048 112 K CA 1.770 58.017 56.287 -0.067 0.000 0.928 112 K CB -0.336 32.138 32.500 -0.044 0.000 0.713 112 K HN 0.388 nan 8.250 nan 0.000 0.442 113 L N 1.054 122.213 121.223 -0.106 0.000 1.976 113 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 113 L C 2.095 178.995 176.870 0.050 0.000 1.071 113 L CA 1.854 56.655 54.840 -0.066 0.000 0.746 113 L CB -0.807 41.084 42.059 -0.279 0.000 0.890 113 L HN 0.213 nan 8.230 nan 0.000 0.432 114 C N -1.018 118.208 119.300 -0.124 0.000 2.522 114 C HA 0.006 4.465 4.460 -0.001 0.000 0.271 114 C C 2.111 176.852 174.990 -0.415 0.000 1.425 114 C CA 0.065 58.938 59.018 -0.242 0.000 1.751 114 C CB -1.604 25.966 27.740 -0.283 0.000 1.775 114 C HN 0.603 nan 8.230 nan 0.000 0.557 115 Y N -0.444 119.671 120.300 -0.308 0.000 2.478 115 Y HA 0.176 4.725 4.550 -0.001 0.000 0.261 115 Y C 1.123 176.953 175.900 -0.116 0.000 1.127 115 Y CA 0.223 58.179 58.100 -0.241 0.000 1.288 115 Y CB -0.083 38.215 38.460 -0.270 0.000 1.084 115 Y HN 0.209 nan 8.280 nan 0.000 0.530 116 D N 1.171 121.615 120.400 0.073 0.000 2.383 116 D HA 0.018 4.658 4.640 -0.001 0.000 0.252 116 D C -1.794 174.566 176.300 0.099 0.000 1.166 116 D CA -1.452 52.597 54.000 0.082 0.000 0.879 116 D CB 1.655 42.505 40.800 0.084 0.000 1.164 116 D HN 0.054 nan 8.370 nan 0.000 0.462 117 P HA -0.121 nan 4.420 nan 0.000 0.217 117 P C 0.322 177.686 177.300 0.106 0.000 1.151 117 P CA 1.018 64.164 63.100 0.077 0.000 0.849 117 P CB 0.261 31.994 31.700 0.055 0.000 0.787 118 D N -1.626 118.831 120.400 0.095 0.000 2.663 118 D HA 0.013 4.652 4.640 -0.001 0.000 0.243 118 D C 1.125 177.485 176.300 0.101 0.000 1.218 118 D CA -0.155 53.894 54.000 0.082 0.000 0.846 118 D CB -0.553 40.274 40.800 0.045 0.000 1.014 118 D HN 0.113 nan 8.370 nan 0.000 0.476 119 F N 2.174 122.135 119.950 0.019 0.000 2.091 119 F HA -0.237 4.289 4.527 -0.001 0.000 0.299 119 F C 2.023 177.849 175.800 0.043 0.000 1.103 119 F CA 1.505 59.522 58.000 0.028 0.000 1.228 119 F CB 0.282 39.311 39.000 0.047 0.000 0.984 119 F HN -0.109 nan 8.300 nan 0.000 0.477 120 E N 0.723 120.866 120.200 -0.096 0.000 2.077 120 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 120 E C 2.201 178.695 176.600 -0.175 0.000 0.989 120 E CA 1.478 57.764 56.400 -0.190 0.000 0.800 120 E CB -0.424 29.278 29.700 0.003 0.000 0.746 120 E HN 0.518 nan 8.360 nan 0.000 0.452 121 K N -0.123 120.224 120.400 -0.089 0.000 2.167 121 K HA -0.036 4.283 4.320 -0.001 0.000 0.203 121 K C 1.861 178.415 176.600 -0.076 0.000 1.052 121 K CA 0.369 56.619 56.287 -0.061 0.000 0.956 121 K CB 0.117 32.605 32.500 -0.021 0.000 0.735 121 K HN -0.022 nan 8.250 nan 0.000 0.451 122 L N 1.206 122.369 121.223 -0.100 0.000 2.307 122 L HA 0.024 4.364 4.340 -0.001 0.000 0.211 122 L C 1.994 178.807 176.870 -0.094 0.000 1.099 122 L CA 1.301 56.099 54.840 -0.069 0.000 0.816 122 L CB -0.501 41.540 42.059 -0.031 0.000 0.952 122 L HN 0.032 nan 8.230 nan 0.000 0.455 123 K N 0.274 120.525 120.400 -0.250 0.000 2.034 123 K HA -0.220 4.099 4.320 -0.001 0.000 0.214 123 K C -0.480 176.114 176.600 -0.011 0.000 1.051 123 K CA 2.066 58.222 56.287 -0.217 0.000 0.931 123 K CB -0.840 31.357 32.500 -0.505 0.000 0.715 123 K HN 0.214 nan 8.250 nan 0.000 0.446 124 P HA -0.152 nan 4.420 nan 0.000 0.215 124 P C 0.405 177.724 177.300 0.031 0.000 1.153 124 P CA 1.536 64.636 63.100 -0.001 0.000 0.853 124 P CB 0.004 31.691 31.700 -0.023 0.000 0.788 125 E N -1.785 118.434 120.200 0.032 0.000 2.106 125 E HA -0.221 4.129 4.350 -0.001 0.000 0.192 125 E C 1.968 178.605 176.600 0.061 0.000 0.984 125 E CA 0.894 57.314 56.400 0.034 0.000 0.806 125 E CB -0.783 28.934 29.700 0.029 0.000 0.750 125 E HN 0.338 nan 8.360 nan 0.000 0.458 126 Y N 1.474 121.761 120.300 -0.022 0.000 2.200 126 Y HA -0.118 4.431 4.550 -0.001 0.000 0.290 126 Y C 1.863 177.772 175.900 0.014 0.000 1.137 126 Y CA 1.235 59.326 58.100 -0.014 0.000 1.163 126 Y CB -0.034 38.408 38.460 -0.030 0.000 0.988 126 Y HN -0.076 nan 8.280 nan 0.000 0.518 127 L N 0.073 121.366 121.223 0.117 0.000 2.131 127 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 127 L C 2.561 179.409 176.870 -0.037 0.000 1.092 127 L CA 1.045 55.908 54.840 0.040 0.000 0.759 127 L CB -0.623 41.503 42.059 0.111 0.000 0.903 127 L HN 0.313 nan 8.230 nan 0.000 0.435 128 Q N 0.000 119.783 119.800 -0.029 0.000 2.061 128 Q HA -0.209 4.130 4.340 -0.001 0.000 0.204 128 Q C 2.371 178.328 176.000 -0.071 0.000 0.984 128 Q CA 1.979 57.760 55.803 -0.036 0.000 0.846 128 Q CB -0.210 28.515 28.738 -0.023 0.000 0.902 128 Q HN 0.569 nan 8.270 nan 0.000 0.421 129 A N 0.381 123.126 122.820 -0.126 0.000 2.067 129 A HA -0.076 4.244 4.320 -0.001 0.000 0.217 129 A C 2.026 179.481 177.584 -0.214 0.000 1.156 129 A CA 0.356 52.299 52.037 -0.157 0.000 0.683 129 A CB -0.348 18.552 19.000 -0.166 0.000 0.808 129 A HN 0.282 nan 8.150 nan 0.000 0.455 130 L N 0.772 121.820 121.223 -0.291 0.000 1.997 130 L HA -0.114 4.225 4.340 -0.001 0.000 0.216 130 L C -0.720 176.094 176.870 -0.093 0.000 1.074 130 L CA 2.682 57.358 54.840 -0.274 0.000 0.763 130 L CB -1.319 40.598 42.059 -0.237 0.000 0.890 130 L HN 0.169 nan 8.230 nan 0.000 0.434 131 P HA -0.167 nan 4.420 nan 0.000 0.216 131 P C 1.518 178.850 177.300 0.053 0.000 1.150 131 P CA 1.270 64.459 63.100 0.147 0.000 0.837 131 P CB -0.035 31.767 31.700 0.169 0.000 0.786 132 E N -0.954 119.231 120.200 -0.025 0.000 2.106 132 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 132 E C 1.856 178.358 176.600 -0.164 0.000 0.984 132 E CA 0.866 57.224 56.400 -0.070 0.000 0.806 132 E CB -0.657 28.999 29.700 -0.074 0.000 0.750 132 E HN 0.216 nan 8.360 nan 0.000 0.458 133 M N -0.029 119.462 119.600 -0.181 0.000 2.065 133 M HA -0.214 4.266 4.480 -0.001 0.000 0.259 133 M C 1.851 178.001 176.300 -0.249 0.000 1.069 133 M CA 1.257 56.417 55.300 -0.234 0.000 1.110 133 M CB -0.047 32.459 32.600 -0.155 0.000 1.328 133 M HN 0.096 nan 8.290 nan 0.000 0.405 134 L N 0.731 121.824 121.223 -0.216 0.000 2.083 134 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 134 L C 2.393 178.837 176.870 -0.710 0.000 1.083 134 L CA 1.725 56.343 54.840 -0.371 0.000 0.752 134 L CB -1.565 40.175 42.059 -0.532 0.000 0.899 134 L HN 0.400 nan 8.230 nan 0.000 0.433 135 K N -0.109 119.870 120.400 -0.702 0.000 2.063 135 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 135 K C 2.158 178.623 176.600 -0.225 0.000 1.048 135 K CA 1.292 57.319 56.287 -0.434 0.000 0.928 135 K CB -0.083 32.397 32.500 -0.033 0.000 0.713 135 K HN 0.272 nan 8.250 nan 0.000 0.442 136 L N -0.108 120.961 121.223 -0.257 0.000 2.083 136 L HA -0.194 4.146 4.340 -0.001 0.000 0.209 136 L C 2.347 179.100 176.870 -0.194 0.000 1.083 136 L CA 1.068 55.758 54.840 -0.249 0.000 0.752 136 L CB -0.504 41.315 42.059 -0.400 0.000 0.899 136 L HN 0.168 nan 8.230 nan 0.000 0.433 137 Y N -0.699 119.515 120.300 -0.144 0.000 2.242 137 Y HA -0.221 4.329 4.550 -0.000 0.000 0.291 137 Y C 3.056 179.019 175.900 0.104 0.000 1.137 137 Y CA 1.336 59.424 58.100 -0.020 0.000 1.181 137 Y CB -0.707 37.717 38.460 -0.060 0.000 0.989 137 Y HN 0.120 nan 8.280 nan 0.000 0.527 138 S N -0.506 115.248 115.700 0.090 0.000 2.355 138 S HA -0.215 4.255 4.470 -0.001 0.000 0.222 138 S C 1.978 176.624 174.600 0.077 0.000 1.031 138 S CA 1.401 59.635 58.200 0.057 0.000 0.993 138 S CB -0.211 62.993 63.200 0.006 0.000 0.859 138 S HN 0.537 nan 8.310 nan 0.000 0.453 139 Q N -0.758 119.086 119.800 0.073 0.000 2.096 139 Q HA -0.117 4.222 4.340 -0.001 0.000 0.204 139 Q C 1.876 177.930 176.000 0.089 0.000 0.982 139 Q CA 1.855 57.699 55.803 0.068 0.000 0.850 139 Q CB -0.308 28.463 28.738 0.055 0.000 0.901 139 Q HN 0.671 nan 8.270 nan 0.000 0.422 140 F N 0.673 120.626 119.950 0.005 0.000 2.134 140 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 140 F C 1.923 177.728 175.800 0.008 0.000 1.097 140 F CA 1.079 59.101 58.000 0.037 0.000 1.264 140 F CB -0.112 38.951 39.000 0.105 0.000 1.001 140 F HN 0.074 nan 8.300 nan 0.000 0.479 141 L N 0.030 121.295 121.223 0.070 0.000 2.072 141 L HA 0.174 4.513 4.340 -0.001 0.000 0.205 141 L C 1.776 178.518 176.870 -0.213 0.000 1.079 141 L CA 1.548 56.227 54.840 -0.268 0.000 0.752 141 L CB -1.113 40.575 42.059 -0.619 0.000 0.906 141 L HN 0.435 nan 8.230 nan 0.000 0.436 142 G N -0.367 108.362 108.800 -0.119 0.000 2.596 142 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.304 142 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.304 142 G C 0.915 175.758 174.900 -0.096 0.000 1.189 142 G CA 0.480 45.525 45.100 -0.091 0.000 0.986 142 G HN 0.267 nan 8.290 nan 0.000 0.548 143 K N 1.515 121.857 120.400 -0.097 0.000 2.358 143 K HA 0.166 4.486 4.320 -0.001 0.000 0.197 143 K C 1.217 177.751 176.600 -0.109 0.000 1.025 143 K CA 0.263 56.499 56.287 -0.086 0.000 1.104 143 K CB 0.535 32.998 32.500 -0.062 0.000 0.855 143 K HN 0.686 nan 8.250 nan 0.000 0.531 144 Q N 1.319 121.038 119.800 -0.136 0.000 2.340 144 Q HA 0.057 4.397 4.340 -0.001 0.000 0.249 144 Q C -1.574 174.303 176.000 -0.205 0.000 0.957 144 Q CA -1.508 54.214 55.803 -0.135 0.000 0.882 144 Q CB 0.505 29.174 28.738 -0.115 0.000 1.235 144 Q HN -0.091 nan 8.270 nan 0.000 0.439 145 P HA -0.124 nan 4.420 nan 0.000 0.217 145 P C -0.699 176.133 177.300 -0.779 0.000 1.151 145 P CA 1.257 63.998 63.100 -0.598 0.000 0.828 145 P CB 0.278 31.561 31.700 -0.694 0.000 0.788 146 W N -2.682 118.662 121.300 0.073 0.000 2.902 146 W HA 0.440 5.100 4.660 -0.001 0.000 0.346 146 W C 0.965 177.520 176.519 0.060 0.000 1.139 146 W CA -0.969 56.474 57.345 0.163 0.000 1.139 146 W CB 0.154 29.722 29.460 0.181 0.000 1.439 146 W HN -0.323 nan 8.180 nan 0.000 0.558 147 F N 0.744 120.938 119.950 0.406 0.000 2.269 147 F HA -0.089 4.437 4.527 -0.001 0.000 0.301 147 F C 1.800 177.741 175.800 0.235 0.000 1.082 147 F CA 1.379 59.540 58.000 0.267 0.000 1.360 147 F CB -0.082 39.070 39.000 0.253 0.000 1.041 147 F HN 0.137 nan 8.300 nan 0.000 0.512 148 L N -1.565 119.879 121.223 0.368 0.000 2.592 148 L HA 0.325 4.664 4.340 -0.001 0.000 0.227 148 L C 1.407 178.376 176.870 0.165 0.000 1.127 148 L CA 0.584 55.565 54.840 0.235 0.000 0.884 148 L CB -0.489 41.684 42.059 0.190 0.000 1.065 148 L HN 0.349 nan 8.230 nan 0.000 0.457 149 G N -0.026 108.886 108.800 0.185 0.000 2.055 149 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.160 149 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.160 149 G C -0.115 174.903 174.900 0.196 0.000 1.087 149 G CA 0.039 45.214 45.100 0.125 0.000 1.269 149 G HN 0.017 nan 8.290 nan 0.000 0.461 150 D N 1.524 122.034 120.400 0.183 0.000 2.183 150 D HA 0.144 4.784 4.640 -0.001 0.000 0.205 150 D C 1.206 177.713 176.300 0.345 0.000 0.962 150 D CA 1.398 55.528 54.000 0.217 0.000 0.849 150 D CB 0.087 40.967 40.800 0.132 0.000 0.978 150 D HN 0.667 nan 8.370 nan 0.000 0.488 151 K N 0.630 121.179 120.400 0.249 0.000 2.159 151 K HA 0.406 4.726 4.320 -0.001 0.000 0.266 151 K C -0.012 176.595 176.600 0.012 0.000 0.975 151 K CA -0.702 55.671 56.287 0.144 0.000 0.865 151 K CB 2.294 34.847 32.500 0.088 0.000 1.087 151 K HN -0.123 nan 8.250 nan 0.000 0.446 152 I N 3.366 123.695 120.570 -0.403 0.000 2.588 152 I HA 0.012 4.182 4.170 -0.001 0.000 0.283 152 I C -0.220 175.780 176.117 -0.195 0.000 1.119 152 I CA 0.488 61.354 61.300 -0.723 0.000 1.419 152 I CB 0.763 37.877 38.000 -1.477 0.000 1.394 152 I HN 1.069 nan 8.210 nan 0.000 0.562 153 T N 3.049 117.577 114.554 -0.042 0.000 2.693 153 T HA 0.300 4.650 4.350 -0.001 0.000 0.278 153 T C 0.698 175.513 174.700 0.192 0.000 0.994 153 T CA -0.446 61.705 62.100 0.084 0.000 1.033 153 T CB 0.837 69.746 68.868 0.068 0.000 1.342 153 T HN 0.549 nan 8.240 nan 0.000 0.538 154 F N 1.196 121.218 119.950 0.119 0.000 2.216 154 F HA -0.001 4.525 4.527 -0.001 0.000 0.300 154 F C 2.104 178.030 175.800 0.211 0.000 1.085 154 F CA 1.196 59.265 58.000 0.115 0.000 1.326 154 F CB -1.446 37.541 39.000 -0.022 0.000 1.027 154 F HN 0.334 nan 8.300 nan 0.000 0.497 155 V N -1.251 118.283 119.914 -0.634 0.000 2.594 155 V HA -0.234 3.886 4.120 -0.001 0.000 0.253 155 V C 1.859 177.872 176.094 -0.134 0.000 1.069 155 V CA 2.136 64.173 62.300 -0.440 0.000 1.082 155 V CB -1.010 30.581 31.823 -0.387 0.000 0.680 155 V HN 0.361 nan 8.190 nan 0.000 0.469 156 D N 0.230 120.693 120.400 0.106 0.000 2.178 156 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 156 D C 1.897 178.236 176.300 0.065 0.000 0.980 156 D CA 1.604 55.778 54.000 0.290 0.000 0.842 156 D CB -0.136 40.882 40.800 0.364 0.000 0.948 156 D HN 0.586 nan 8.370 nan 0.000 0.472 157 F N 0.886 120.841 119.950 0.007 0.000 2.234 157 F HA 0.024 4.550 4.527 -0.001 0.000 0.296 157 F C 2.414 178.141 175.800 -0.122 0.000 1.089 157 F CA 0.354 58.338 58.000 -0.027 0.000 1.343 157 F CB -0.352 38.688 39.000 0.067 0.000 1.040 157 F HN -0.105 nan 8.300 nan 0.000 0.498 158 I N -0.157 120.414 120.570 0.001 0.000 2.142 158 I HA -0.298 3.871 4.170 -0.001 0.000 0.240 158 I C 2.720 178.444 176.117 -0.656 0.000 1.078 158 I CA 1.135 62.300 61.300 -0.225 0.000 1.343 158 I CB -1.002 36.883 38.000 -0.192 0.000 1.046 158 I HN 0.085 nan 8.210 nan 0.000 0.405 159 A N 0.757 122.957 122.820 -1.032 0.000 1.896 159 A HA -0.343 3.976 4.320 -0.001 0.000 0.220 159 A C 2.351 179.553 177.584 -0.637 0.000 1.206 159 A CA 2.472 53.603 52.037 -1.510 0.000 0.647 159 A CB -1.374 16.979 19.000 -1.079 0.000 0.828 159 A HN 0.593 nan 8.150 nan 0.000 0.455 160 Y N 0.754 120.827 120.300 -0.378 0.000 2.114 160 Y HA -0.197 4.352 4.550 -0.001 0.000 0.284 160 Y C 2.117 177.875 175.900 -0.236 0.000 1.143 160 Y CA 2.117 60.015 58.100 -0.337 0.000 1.135 160 Y CB -0.599 37.164 38.460 -1.162 0.000 0.980 160 Y HN 0.456 nan 8.280 nan 0.000 0.499 161 D N -0.171 120.051 120.400 -0.297 0.000 2.103 161 D HA -0.237 4.403 4.640 -0.001 0.000 0.190 161 D C 2.352 178.518 176.300 -0.222 0.000 0.997 161 D CA 2.339 56.243 54.000 -0.160 0.000 0.833 161 D CB -0.680 40.163 40.800 0.072 0.000 0.961 161 D HN 0.309 nan 8.370 nan 0.000 0.447 162 V N -0.177 119.590 119.914 -0.244 0.000 2.515 162 V HA -0.108 4.012 4.120 -0.001 0.000 0.250 162 V C 2.290 178.306 176.094 -0.129 0.000 1.058 162 V CA 1.339 63.550 62.300 -0.149 0.000 1.064 162 V CB -0.439 31.352 31.823 -0.053 0.000 0.675 162 V HN 0.324 nan 8.190 nan 0.000 0.461 163 L N -0.185 120.910 121.223 -0.213 0.000 2.095 163 L HA -0.011 4.328 4.340 -0.001 0.000 0.204 163 L C 2.900 179.717 176.870 -0.088 0.000 1.080 163 L CA 1.850 56.626 54.840 -0.106 0.000 0.759 163 L CB -0.683 41.333 42.059 -0.073 0.000 0.914 163 L HN 0.380 nan 8.230 nan 0.000 0.439 164 E N 1.363 121.416 120.200 -0.244 0.000 2.106 164 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 164 E C 2.205 178.751 176.600 -0.091 0.000 0.984 164 E CA 1.264 57.522 56.400 -0.237 0.000 0.806 164 E CB 0.105 29.422 29.700 -0.637 0.000 0.750 164 E HN 0.515 nan 8.360 nan 0.000 0.458 165 R N -0.038 120.404 120.500 -0.098 0.000 2.148 165 R HA -0.007 4.333 4.340 -0.001 0.000 0.223 165 R C 1.693 178.049 176.300 0.093 0.000 1.088 165 R CA 1.575 57.671 56.100 -0.007 0.000 0.985 165 R CB -0.474 29.790 30.300 -0.060 0.000 0.880 165 R HN 0.036 nan 8.270 nan 0.000 0.451 166 N N 0.774 119.524 118.700 0.083 0.000 2.216 166 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 166 N C 1.782 177.411 175.510 0.199 0.000 1.017 166 N CA 1.101 54.249 53.050 0.163 0.000 0.861 166 N CB 0.024 38.599 38.487 0.146 0.000 0.986 166 N HN 0.376 nan 8.380 nan 0.000 0.428 167 Q N 0.680 120.563 119.800 0.139 0.000 2.291 167 Q HA -0.084 4.255 4.340 -0.001 0.000 0.205 167 Q C 1.845 177.939 176.000 0.156 0.000 0.970 167 Q CA 0.937 56.824 55.803 0.139 0.000 0.876 167 Q CB 0.191 28.997 28.738 0.112 0.000 0.935 167 Q HN 0.381 nan 8.270 nan 0.000 0.455 168 V N -1.112 118.911 119.914 0.182 0.000 2.951 168 V HA -0.073 4.047 4.120 -0.001 0.000 0.255 168 V C 1.696 177.999 176.094 0.348 0.000 1.088 168 V CA 1.038 63.484 62.300 0.244 0.000 1.109 168 V CB -0.557 31.404 31.823 0.230 0.000 0.724 168 V HN 0.411 nan 8.190 nan 0.000 0.471 169 F N 1.942 121.946 119.950 0.090 0.000 2.118 169 F HA 0.263 4.789 4.527 -0.001 0.000 0.293 169 F C 1.301 177.080 175.800 -0.035 0.000 1.102 169 F CA 1.497 59.406 58.000 -0.151 0.000 1.247 169 F CB 0.296 39.080 39.000 -0.361 0.000 1.017 169 F HN 0.361 nan 8.300 nan 0.000 0.475 170 E N 0.229 120.510 120.200 0.135 0.000 2.331 170 E HA 0.310 4.660 4.350 -0.001 0.000 0.243 170 E C -2.266 174.393 176.600 0.099 0.000 0.925 170 E CA -2.945 53.490 56.400 0.058 0.000 0.760 170 E CB 1.233 31.019 29.700 0.143 0.000 1.254 170 E HN -0.042 nan 8.360 nan 0.000 0.419 171 P HA -0.148 nan 4.420 nan 0.000 0.219 171 P C 0.830 178.180 177.300 0.084 0.000 1.146 171 P CA 1.280 64.431 63.100 0.086 0.000 0.808 171 P CB 0.266 32.008 31.700 0.070 0.000 0.779 172 S N -1.411 114.332 115.700 0.071 0.000 2.603 172 S HA -0.080 4.390 4.470 -0.001 0.000 0.220 172 S C 1.890 176.545 174.600 0.092 0.000 0.967 172 S CA 0.550 58.789 58.200 0.066 0.000 0.920 172 S CB -1.884 61.341 63.200 0.042 0.000 0.773 172 S HN 0.380 nan 8.310 nan 0.000 0.529 173 C N -0.228 119.148 119.300 0.127 0.000 2.432 173 C HA 0.273 4.733 4.460 -0.001 0.000 0.282 173 C C 1.858 177.004 174.990 0.260 0.000 1.388 173 C CA -0.173 58.948 59.018 0.172 0.000 1.777 173 C CB -1.672 26.175 27.740 0.177 0.000 1.882 173 C HN 0.439 nan 8.230 nan 0.000 0.520 174 L N 1.191 122.553 121.223 0.232 0.000 2.607 174 L HA 0.202 4.542 4.340 -0.001 0.000 0.228 174 L C 1.773 178.769 176.870 0.210 0.000 1.123 174 L CA 1.154 56.177 54.840 0.306 0.000 0.890 174 L CB -0.724 41.471 42.059 0.226 0.000 1.103 174 L HN 0.194 nan 8.230 nan 0.000 0.468 175 D N 0.437 120.893 120.400 0.092 0.000 2.123 175 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 175 D C 2.145 178.376 176.300 -0.115 0.000 0.992 175 D CA 1.480 55.481 54.000 0.002 0.000 0.833 175 D CB 0.039 40.833 40.800 -0.009 0.000 0.954 175 D HN 0.278 nan 8.370 nan 0.000 0.455 176 A N -0.512 122.119 122.820 -0.316 0.000 2.239 176 A HA -0.007 4.313 4.320 -0.001 0.000 0.209 176 A C 0.101 177.189 177.584 -0.826 0.000 1.171 176 A CA 0.355 51.996 52.037 -0.660 0.000 0.768 176 A CB -0.421 18.010 19.000 -0.948 0.000 0.790 176 A HN 0.111 nan 8.150 nan 0.000 0.478 177 F N -1.170 118.804 119.950 0.040 0.000 2.660 177 F HA 0.351 4.877 4.527 -0.001 0.000 0.352 177 F C -2.108 173.721 175.800 0.048 0.000 1.257 177 F CA -2.447 55.581 58.000 0.046 0.000 1.200 177 F CB 1.253 40.292 39.000 0.065 0.000 1.473 177 F HN -0.031 nan 8.300 nan 0.000 0.561 178 P HA -0.173 nan 4.420 nan 0.000 0.215 178 P C 1.226 178.590 177.300 0.107 0.000 1.153 178 P CA 1.670 64.825 63.100 0.093 0.000 0.853 178 P CB 0.076 31.802 31.700 0.044 0.000 0.788 179 N N -0.360 118.404 118.700 0.108 0.000 2.289 179 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 179 N C 1.672 177.247 175.510 0.109 0.000 1.016 179 N CA 0.698 53.791 53.050 0.071 0.000 0.872 179 N CB -0.953 37.548 38.487 0.024 0.000 0.973 179 N HN 0.115 nan 8.380 nan 0.000 0.433 180 L N 0.295 121.617 121.223 0.165 0.000 2.072 180 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 180 L C 2.619 179.644 176.870 0.258 0.000 1.079 180 L CA 1.025 55.992 54.840 0.211 0.000 0.752 180 L CB -0.351 41.831 42.059 0.206 0.000 0.906 180 L HN 0.194 nan 8.230 nan 0.000 0.436 181 K N 0.129 120.652 120.400 0.205 0.000 2.057 181 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 181 K C 1.712 178.399 176.600 0.144 0.000 1.049 181 K CA 1.622 58.011 56.287 0.170 0.000 0.931 181 K CB -0.029 32.548 32.500 0.128 0.000 0.714 181 K HN 0.233 nan 8.250 nan 0.000 0.440 182 D N 0.081 120.549 120.400 0.113 0.000 2.144 182 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 182 D C 1.575 177.910 176.300 0.057 0.000 0.984 182 D CA 0.793 54.828 54.000 0.058 0.000 0.834 182 D CB -0.231 40.579 40.800 0.017 0.000 0.955 182 D HN 0.110 nan 8.370 nan 0.000 0.465 183 F N 1.714 121.651 119.950 -0.021 0.000 2.069 183 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 183 F C 2.092 177.961 175.800 0.115 0.000 1.113 183 F CA 1.170 59.161 58.000 -0.016 0.000 1.214 183 F CB -0.187 38.833 39.000 0.033 0.000 0.978 183 F HN -0.174 nan 8.300 nan 0.000 0.474 184 I N 0.410 121.111 120.570 0.218 0.000 2.113 184 I HA -0.359 3.811 4.170 -0.001 0.000 0.242 184 I C 2.493 178.685 176.117 0.126 0.000 1.064 184 I CA 1.929 63.364 61.300 0.225 0.000 1.320 184 I CB -1.857 36.306 38.000 0.272 0.000 1.028 184 I HN 0.206 nan 8.210 nan 0.000 0.406 185 S N 0.235 115.979 115.700 0.074 0.000 2.345 185 S HA -0.189 4.281 4.470 -0.001 0.000 0.220 185 S C 2.044 176.628 174.600 -0.027 0.000 1.031 185 S CA 1.125 59.345 58.200 0.033 0.000 0.996 185 S CB -0.456 62.759 63.200 0.024 0.000 0.882 185 S HN 0.345 nan 8.310 nan 0.000 0.445 186 R N 0.312 120.756 120.500 -0.092 0.000 2.159 186 R HA -0.226 4.113 4.340 -0.001 0.000 0.249 186 R C 2.113 178.366 176.300 -0.078 0.000 1.136 186 R CA 2.120 58.127 56.100 -0.156 0.000 0.951 186 R CB -0.513 29.549 30.300 -0.397 0.000 0.876 186 R HN 0.455 nan 8.270 nan 0.000 0.440 187 F N 1.206 120.985 119.950 -0.286 0.000 2.084 187 F HA -0.097 4.430 4.527 -0.001 0.000 0.296 187 F C 1.990 177.596 175.800 -0.324 0.000 1.111 187 F CA 1.692 59.492 58.000 -0.334 0.000 1.224 187 F CB -0.052 38.572 39.000 -0.627 0.000 0.991 187 F HN 0.085 nan 8.300 nan 0.000 0.471 188 E N -0.365 119.798 120.200 -0.062 0.000 2.268 188 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 188 E C 2.194 178.714 176.600 -0.133 0.000 0.995 188 E CA 0.761 57.101 56.400 -0.100 0.000 0.836 188 E CB -0.471 29.255 29.700 0.044 0.000 0.763 188 E HN 0.564 nan 8.360 nan 0.000 0.491 189 G N 0.703 109.440 108.800 -0.105 0.000 2.813 189 G HA2 0.022 3.981 3.960 -0.001 0.000 0.209 189 G HA3 0.022 3.981 3.960 -0.001 0.000 0.209 189 G C 0.598 175.448 174.900 -0.084 0.000 1.150 189 G CA -0.293 44.761 45.100 -0.076 0.000 0.785 189 G HN 0.024 nan 8.290 nan 0.000 0.535 190 L N 1.107 122.243 121.223 -0.145 0.000 2.499 190 L HA 0.051 4.390 4.340 -0.001 0.000 0.273 190 L C 1.905 178.727 176.870 -0.081 0.000 1.195 190 L CA -0.419 54.356 54.840 -0.107 0.000 0.882 190 L CB 0.884 42.818 42.059 -0.207 0.000 1.133 190 L HN 0.184 nan 8.230 nan 0.000 0.483 191 E N 3.546 123.725 120.200 -0.035 0.000 2.086 191 E HA -0.261 4.088 4.350 -0.001 0.000 0.205 191 E C 1.548 178.123 176.600 -0.041 0.000 1.027 191 E CA 1.965 58.343 56.400 -0.037 0.000 0.830 191 E CB 0.252 29.934 29.700 -0.031 0.000 0.751 191 E HN 0.568 nan 8.360 nan 0.000 0.456 192 K N -0.048 120.329 120.400 -0.038 0.000 2.103 192 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 192 K C 2.328 178.929 176.600 0.002 0.000 1.052 192 K CA 0.547 56.818 56.287 -0.027 0.000 0.945 192 K CB -0.106 32.355 32.500 -0.065 0.000 0.722 192 K HN 0.243 nan 8.250 nan 0.000 0.443 193 I N 1.358 121.897 120.570 -0.051 0.000 2.179 193 I HA -0.208 3.961 4.170 -0.001 0.000 0.242 193 I C 2.561 178.625 176.117 -0.088 0.000 1.088 193 I CA 1.089 62.326 61.300 -0.104 0.000 1.357 193 I CB -1.174 36.563 38.000 -0.438 0.000 1.051 193 I HN 0.114 nan 8.210 nan 0.000 0.409 194 S N 0.630 116.261 115.700 -0.116 0.000 2.353 194 S HA -0.198 4.272 4.470 -0.001 0.000 0.222 194 S C 2.249 176.797 174.600 -0.086 0.000 1.035 194 S CA 1.785 59.919 58.200 -0.109 0.000 1.025 194 S CB -0.231 62.919 63.200 -0.083 0.000 0.902 194 S HN 0.512 nan 8.310 nan 0.000 0.440 195 A N 0.233 123.032 122.820 -0.036 0.000 1.883 195 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 195 A C 2.033 179.631 177.584 0.024 0.000 1.186 195 A CA 2.024 54.056 52.037 -0.008 0.000 0.624 195 A CB -1.262 17.744 19.000 0.011 0.000 0.822 195 A HN 0.741 nan 8.150 nan 0.000 0.444 196 Y N 0.070 120.323 120.300 -0.079 0.000 2.128 196 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 196 Y C 2.280 178.095 175.900 -0.142 0.000 1.154 196 Y CA 2.109 60.182 58.100 -0.045 0.000 1.149 196 Y CB -0.418 38.044 38.460 0.002 0.000 0.976 196 Y HN 0.295 nan 8.280 nan 0.000 0.505 197 M N -0.456 118.863 119.600 -0.468 0.000 2.394 197 M HA -0.155 4.324 4.480 -0.001 0.000 0.264 197 M C 1.668 177.609 176.300 -0.599 0.000 1.073 197 M CA 1.472 56.106 55.300 -1.109 0.000 1.111 197 M CB -0.080 31.959 32.600 -0.935 0.000 1.401 197 M HN 0.079 nan 8.290 nan 0.000 0.448 198 K N 0.032 120.262 120.400 -0.283 0.000 2.444 198 K HA 0.039 4.358 4.320 -0.001 0.000 0.193 198 K C 0.699 177.256 176.600 -0.071 0.000 1.024 198 K CA -0.038 56.169 56.287 -0.133 0.000 1.077 198 K CB 0.285 32.736 32.500 -0.083 0.000 0.833 198 K HN 0.275 nan 8.250 nan 0.000 0.517 199 S N -0.838 114.811 115.700 -0.086 0.000 2.730 199 S HA 0.104 4.574 4.470 -0.001 0.000 0.284 199 S C 1.240 175.848 174.600 0.013 0.000 1.153 199 S CA -0.380 57.812 58.200 -0.013 0.000 0.995 199 S CB 1.652 64.875 63.200 0.038 0.000 1.058 199 S HN 0.129 nan 8.310 nan 0.000 0.552 200 S N 0.739 116.460 115.700 0.035 0.000 2.447 200 S HA -0.076 4.393 4.470 -0.001 0.000 0.233 200 S C 1.634 176.272 174.600 0.063 0.000 1.006 200 S CA 0.290 58.517 58.200 0.045 0.000 0.957 200 S CB -0.553 62.669 63.200 0.037 0.000 0.773 200 S HN 0.765 nan 8.310 nan 0.000 0.507 201 R N 0.078 120.631 120.500 0.089 0.000 2.092 201 R HA 0.151 4.491 4.340 -0.001 0.000 0.231 201 R C 0.439 176.809 176.300 0.117 0.000 1.119 201 R CA 0.515 56.706 56.100 0.152 0.000 0.970 201 R CB -0.565 29.930 30.300 0.326 0.000 0.864 201 R HN 0.462 nan 8.270 nan 0.000 0.440 202 F N 2.021 121.816 119.950 -0.260 0.000 2.593 202 F HA -0.028 4.499 4.527 -0.001 0.000 0.393 202 F C 0.076 175.837 175.800 -0.066 0.000 1.037 202 F CA -0.166 57.595 58.000 -0.398 0.000 1.195 202 F CB 0.380 39.080 39.000 -0.500 0.000 1.034 202 F HN -0.121 nan 8.300 nan 0.000 0.552 203 L N 10.514 131.448 121.223 -0.482 0.000 2.495 203 L HA 0.446 4.785 4.340 -0.001 0.000 0.248 203 L C -1.998 174.593 176.870 -0.465 0.000 1.229 203 L CA -1.436 53.203 54.840 -0.336 0.000 0.942 203 L CB 0.798 42.827 42.059 -0.050 0.000 1.242 203 L HN 0.406 nan 8.230 nan 0.000 0.484 204 P HA 0.079 nan 4.420 nan 0.000 0.245 204 P C 0.093 177.185 177.300 -0.346 0.000 1.206 204 P CA 0.363 63.134 63.100 -0.549 0.000 0.781 204 P CB 0.531 31.975 31.700 -0.426 0.000 0.994 205 R N -0.527 119.813 120.500 -0.267 0.000 2.707 205 R HA 0.507 4.846 4.340 -0.001 0.000 0.272 205 R C -2.838 173.365 176.300 -0.161 0.000 1.011 205 R CA -2.121 53.852 56.100 -0.211 0.000 0.893 205 R CB 1.517 31.710 30.300 -0.178 0.000 1.233 205 R HN -0.179 nan 8.270 nan 0.000 0.464 206 P HA 0.010 nan 4.420 nan 0.000 0.271 206 P C 0.474 177.637 177.300 -0.228 0.000 1.218 206 P CA -0.307 62.674 63.100 -0.198 0.000 0.780 206 P CB 0.705 32.310 31.700 -0.158 0.000 0.901 207 V N 1.097 120.812 119.914 -0.331 0.000 2.261 207 V HA -0.155 3.964 4.120 -0.001 0.000 0.246 207 V C 0.935 176.733 176.094 -0.492 0.000 1.047 207 V CA 1.777 63.788 62.300 -0.481 0.000 1.015 207 V CB -0.901 30.547 31.823 -0.625 0.000 0.642 207 V HN 0.385 nan 8.190 nan 0.000 0.446 208 F N -0.317 119.598 119.950 -0.057 0.000 2.585 208 F HA 0.534 5.061 4.527 -0.001 0.000 0.350 208 F C 0.961 176.705 175.800 -0.094 0.000 1.074 208 F CA -0.853 57.139 58.000 -0.014 0.000 1.032 208 F CB 0.431 39.384 39.000 -0.078 0.000 1.330 208 F HN -0.061 nan 8.300 nan 0.000 0.495 209 T N -2.035 112.617 114.554 0.164 0.000 2.788 209 T HA 0.195 4.544 4.350 -0.001 0.000 0.287 209 T C 0.802 175.388 174.700 -0.190 0.000 1.007 209 T CA -0.653 61.381 62.100 -0.110 0.000 1.005 209 T CB 0.580 69.301 68.868 -0.245 0.000 1.012 209 T HN 0.572 nan 8.240 nan 0.000 0.530 210 K N 0.426 120.687 120.400 -0.232 0.000 2.360 210 K HA -0.067 4.253 4.320 -0.001 0.000 0.201 210 K C 2.012 178.408 176.600 -0.340 0.000 1.046 210 K CA 1.315 57.494 56.287 -0.180 0.000 0.940 210 K CB -0.376 32.118 32.500 -0.009 0.000 0.748 210 K HN 0.635 nan 8.250 nan 0.000 0.465 211 M N 0.615 119.870 119.600 -0.575 0.000 2.562 211 M HA 0.032 4.512 4.480 -0.001 0.000 0.257 211 M C 0.828 176.831 176.300 -0.495 0.000 1.099 211 M CA 0.034 54.906 55.300 -0.714 0.000 1.099 211 M CB -0.046 32.198 32.600 -0.593 0.000 1.427 211 M HN 0.002 nan 8.290 nan 0.000 0.489 212 A N 0.581 123.004 122.820 -0.661 0.000 2.445 212 A HA 0.253 4.572 4.320 -0.001 0.000 0.242 212 A C 1.295 178.581 177.584 -0.497 0.000 1.075 212 A CA -0.401 51.066 52.037 -0.948 0.000 0.777 212 A CB 0.445 18.910 19.000 -0.892 0.000 1.013 212 A HN 0.111 nan 8.150 nan 0.000 0.493 213 V N 0.562 120.202 119.914 -0.457 0.000 2.407 213 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 213 V C 0.782 176.653 176.094 -0.371 0.000 1.041 213 V CA 1.351 63.455 62.300 -0.327 0.000 1.040 213 V CB -0.723 30.949 31.823 -0.252 0.000 0.671 213 V HN 0.831 nan 8.190 nan 0.000 0.455 214 W N -0.212 120.683 121.300 -0.675 0.000 2.573 214 W HA 0.573 5.233 4.660 -0.000 0.000 0.326 214 W C 0.834 177.278 176.519 -0.126 0.000 1.049 214 W CA 0.111 57.173 57.345 -0.471 0.000 1.220 214 W CB 1.329 30.411 29.460 -0.630 0.000 1.373 214 W HN 0.321 nan 8.180 nan 0.000 0.507 215 G N 4.493 112.760 108.800 -0.887 0.000 2.198 215 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.257 215 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.257 215 G C 0.714 175.414 174.900 -0.333 0.000 1.042 215 G CA 0.411 45.002 45.100 -0.847 0.000 0.791 215 G HN 0.786 nan 8.290 nan 0.000 0.502 216 N N -0.067 118.449 118.700 -0.307 0.000 2.376 216 N HA -0.012 4.727 4.740 -0.001 0.000 0.177 216 N C 0.982 176.378 175.510 -0.191 0.000 1.024 216 N CA 1.233 54.153 53.050 -0.218 0.000 0.893 216 N CB 0.093 38.451 38.487 -0.214 0.000 0.980 216 N HN 0.764 nan 8.380 nan 0.000 0.439 217 K N 0.000 120.264 120.400 -0.227 0.000 2.780 217 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 217 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 217 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543