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 3al4_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KY 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 2 L N -0.446 120.762 121.223 -0.025 0.000 2.685 2 L HA 0.626 4.966 4.340 -0.000 0.000 0.235 2 L C 1.071 177.757 176.870 -0.307 0.000 1.070 2 L CA 0.672 55.412 54.840 -0.167 0.000 0.888 2 L CB 0.323 42.252 42.059 -0.217 0.000 1.203 2 L HN 0.140 nan 8.230 nan 0.000 0.499 3 F N -0.590 119.327 119.950 -0.055 0.000 2.653 3 F HA 0.439 4.966 4.527 -0.000 0.000 0.304 3 F C 1.797 177.569 175.800 -0.047 0.000 1.092 3 F CA 0.425 58.399 58.000 -0.043 0.000 1.279 3 F CB 0.293 39.260 39.000 -0.055 0.000 1.044 3 F HN 0.086 nan 8.300 nan 0.000 0.564 4 G N 0.386 109.204 108.800 0.030 0.000 2.184 4 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 4 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 4 G C 1.247 175.931 174.900 -0.359 0.000 0.975 4 G CA 0.569 45.643 45.100 -0.044 0.000 0.642 4 G HN 0.549 nan 8.290 nan 0.000 0.536 5 A N 0.146 122.720 122.820 -0.409 0.000 1.849 5 A HA 0.603 4.923 4.320 -0.000 0.000 0.214 5 A C 1.289 178.504 177.584 -0.615 0.000 1.269 5 A CA 0.962 52.495 52.037 -0.841 0.000 0.605 5 A CB -0.164 18.576 19.000 -0.433 0.000 0.937 5 A HN 0.768 nan 8.150 nan 0.000 0.461 6 I N 0.051 120.423 120.570 -0.330 0.000 2.598 6 I HA 0.239 4.409 4.170 -0.000 0.000 0.284 6 I C 1.238 177.230 176.117 -0.209 0.000 1.140 6 I CA 0.676 61.829 61.300 -0.246 0.000 1.420 6 I CB 0.553 38.458 38.000 -0.158 0.000 1.387 6 I HN 0.673 nan 8.210 nan 0.000 0.553 7 A N 4.381 127.083 122.820 -0.197 0.000 2.860 7 A HA -0.163 4.157 4.320 -0.000 0.000 0.267 7 A C 0.895 178.385 177.584 -0.156 0.000 1.421 7 A CA 1.054 53.004 52.037 -0.146 0.000 0.831 7 A CB -2.109 16.827 19.000 -0.107 0.000 1.041 7 A HN 1.002 nan 8.150 nan 0.000 0.623 8 G N -1.087 107.565 108.800 -0.247 0.000 3.306 8 G HA2 0.513 4.473 3.960 -0.000 0.000 0.202 8 G HA3 0.513 4.473 3.960 -0.000 0.000 0.202 8 G C 0.701 175.481 174.900 -0.201 0.000 1.673 8 G CA 0.288 45.242 45.100 -0.242 0.000 0.776 8 G HN 1.027 nan 8.290 nan 0.000 0.740 9 F N 0.386 120.273 119.950 -0.104 0.000 2.502 9 F HA 0.433 4.960 4.527 0.000 0.000 0.298 9 F C 0.846 176.578 175.800 -0.113 0.000 1.111 9 F CA -0.359 57.570 58.000 -0.118 0.000 1.445 9 F CB -0.372 38.526 39.000 -0.170 0.000 1.081 9 F HN -0.130 nan 8.300 nan 0.000 0.558 10 I N 1.865 122.235 120.570 -0.332 0.000 2.347 10 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 10 I C 0.244 176.254 176.117 -0.179 0.000 1.058 10 I CA -0.242 60.956 61.300 -0.169 0.000 1.202 10 I CB 1.093 38.946 38.000 -0.246 0.000 1.386 10 I HN 0.088 nan 8.210 nan 0.000 0.475 11 E N 3.690 123.842 120.200 -0.078 0.000 2.435 11 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 11 E C 0.989 177.549 176.600 -0.068 0.000 1.029 11 E CA 0.028 56.385 56.400 -0.072 0.000 0.865 11 E CB 0.353 30.038 29.700 -0.026 0.000 0.833 11 E HN 0.738 nan 8.360 nan 0.000 0.510 12 G N -0.039 108.725 108.800 -0.060 0.000 2.620 12 G HA2 0.576 4.536 3.960 -0.000 0.000 0.301 12 G HA3 0.576 4.536 3.960 -0.000 0.000 0.301 12 G C -0.523 174.290 174.900 -0.145 0.000 1.347 12 G CA -0.479 44.594 45.100 -0.044 0.000 0.971 12 G HN 0.113 nan 8.290 nan 0.000 0.488 13 G N -0.708 108.011 108.800 -0.135 0.000 2.491 13 G HA2 0.535 4.495 3.960 -0.000 0.000 0.327 13 G HA3 0.535 4.495 3.960 -0.000 0.000 0.327 13 G C -1.086 173.797 174.900 -0.029 0.000 1.189 13 G CA -0.678 44.273 45.100 -0.248 0.000 0.956 13 G HN 0.448 nan 8.290 nan 0.000 0.491 14 W N 1.681 122.920 121.300 -0.102 0.000 2.322 14 W HA 0.313 4.972 4.660 -0.000 0.000 0.321 14 W C 1.423 177.790 176.519 -0.253 0.000 0.991 14 W CA -1.129 56.085 57.345 -0.218 0.000 1.448 14 W CB 0.064 29.321 29.460 -0.338 0.000 1.239 14 W HN 0.755 nan 8.180 nan 0.000 0.399 15 T N -1.227 113.333 114.554 0.009 0.000 2.822 15 T HA -0.195 4.155 4.350 -0.000 0.000 0.270 15 T C 2.013 176.644 174.700 -0.115 0.000 1.064 15 T CA 1.855 63.931 62.100 -0.041 0.000 1.131 15 T CB -0.185 68.668 68.868 -0.024 0.000 0.858 15 T HN 0.381 nan 8.240 nan 0.000 0.483 16 G N 0.985 109.616 108.800 -0.282 0.000 2.418 16 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.217 16 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.217 16 G C 0.745 175.395 174.900 -0.417 0.000 1.158 16 G CA 0.404 45.219 45.100 -0.476 0.000 0.771 16 G HN 0.616 nan 8.290 nan 0.000 0.545 17 M N 2.127 121.482 119.600 -0.408 0.000 2.193 17 M HA 0.345 4.825 4.480 -0.000 0.000 0.342 17 M C 0.620 176.926 176.300 0.011 0.000 1.413 17 M CA -0.291 54.982 55.300 -0.045 0.000 1.191 17 M CB 1.151 33.875 32.600 0.206 0.000 1.633 17 M HN 0.029 nan 8.290 nan 0.000 0.458 18 V N 0.874 120.804 119.914 0.026 0.000 3.159 18 V HA 0.302 4.422 4.120 -0.000 0.000 0.333 18 V C 0.281 176.378 176.094 0.005 0.000 1.424 18 V CA -0.125 62.181 62.300 0.010 0.000 1.125 18 V CB -0.112 31.713 31.823 0.004 0.000 1.075 18 V HN 0.730 nan 8.190 nan 0.000 0.482 19 D N 1.872 122.290 120.400 0.029 0.000 2.277 19 D HA 0.377 5.017 4.640 -0.000 0.000 0.209 19 D C 1.151 177.425 176.300 -0.044 0.000 0.970 19 D CA 1.673 55.681 54.000 0.014 0.000 0.874 19 D CB 1.162 42.002 40.800 0.067 0.000 0.982 19 D HN 0.664 nan 8.370 nan 0.000 0.504 20 G N -1.365 107.407 108.800 -0.048 0.000 2.706 20 G HA2 0.225 4.185 3.960 -0.000 0.000 0.307 20 G HA3 0.225 4.185 3.960 -0.000 0.000 0.307 20 G C -0.717 174.106 174.900 -0.128 0.000 1.307 20 G CA -0.582 44.427 45.100 -0.152 0.000 0.790 20 G HN -0.109 nan 8.290 nan 0.000 0.503 21 W N -0.379 120.714 121.300 -0.344 0.000 2.539 21 W HA 0.297 4.957 4.660 -0.000 0.000 0.281 21 W C 0.127 176.232 176.519 -0.690 0.000 1.220 21 W CA 0.411 57.369 57.345 -0.645 0.000 1.332 21 W CB -0.355 28.487 29.460 -1.029 0.000 1.095 21 W HN 0.337 nan 8.180 nan 0.000 0.571 22 Y N -0.418 119.984 120.300 0.170 0.000 2.485 22 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 22 Y C 0.627 176.522 175.900 -0.009 0.000 0.998 22 Y CA -1.117 56.990 58.100 0.012 0.000 1.059 22 Y CB 1.517 39.965 38.460 -0.021 0.000 1.234 22 Y HN -0.100 nan 8.280 nan 0.000 0.461 23 G N 0.425 109.264 108.800 0.065 0.000 2.355 23 G HA2 0.390 4.350 3.960 -0.000 0.000 0.296 23 G HA3 0.390 4.350 3.960 -0.000 0.000 0.296 23 G C -2.209 172.844 174.900 0.255 0.000 1.507 23 G CA -1.133 44.003 45.100 0.059 0.000 0.823 23 G HN 0.410 nan 8.290 nan 0.000 0.569 24 Y N 0.028 120.635 120.300 0.512 0.000 2.408 24 Y HA 0.716 5.266 4.550 0.000 0.000 0.324 24 Y C 0.723 176.949 175.900 0.543 0.000 1.302 24 Y CA -0.763 57.677 58.100 0.566 0.000 1.384 24 Y CB 1.155 39.826 38.460 0.351 0.000 1.367 24 Y HN 0.598 nan 8.280 nan 0.000 0.525 25 H N 1.961 121.259 119.070 0.380 0.000 3.036 25 H HA 0.149 4.705 4.556 0.000 0.000 0.295 25 H C -0.873 174.433 175.328 -0.036 0.000 1.124 25 H CA -0.674 55.309 56.048 -0.109 0.000 1.507 25 H CB 0.310 29.619 29.762 -0.754 0.000 1.591 25 H HN 0.970 nan 8.280 nan 0.000 0.510 26 H N 3.138 121.965 119.070 -0.404 0.000 2.603 26 H HA 0.203 4.759 4.556 -0.000 0.000 0.370 26 H C -0.721 174.300 175.328 -0.512 0.000 1.225 26 H CA -0.520 55.349 56.048 -0.298 0.000 1.410 26 H CB 1.968 31.629 29.762 -0.168 0.000 1.495 26 H HN 0.502 nan 8.280 nan 0.000 0.602 27 Q N 1.995 121.620 119.800 -0.291 0.000 3.007 27 Q HA 0.167 4.507 4.340 -0.000 0.000 0.321 27 Q C -1.247 174.700 176.000 -0.089 0.000 0.784 27 Q CA -0.420 55.209 55.803 -0.290 0.000 0.990 27 Q CB -0.280 28.349 28.738 -0.182 0.000 1.493 27 Q HN 0.936 nan 8.270 nan 0.000 0.382 28 N N -1.534 117.160 118.700 -0.010 0.000 2.681 28 N HA 0.262 5.002 4.740 -0.000 0.000 0.311 28 N C 0.246 175.742 175.510 -0.022 0.000 1.303 28 N CA -0.613 52.430 53.050 -0.012 0.000 0.926 28 N CB 0.736 39.206 38.487 -0.028 0.000 1.136 28 N HN 0.107 nan 8.380 nan 0.000 0.592 29 E N -0.959 119.220 120.200 -0.035 0.000 2.481 29 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 29 E C 0.624 177.212 176.600 -0.021 0.000 1.047 29 E CA 0.551 56.933 56.400 -0.031 0.000 0.867 29 E CB 0.066 29.743 29.700 -0.038 0.000 0.858 29 E HN 0.534 nan 8.360 nan 0.000 0.513 30 Q N -0.045 119.749 119.800 -0.010 0.000 2.247 30 Q HA 0.243 4.583 4.340 -0.000 0.000 0.204 30 Q C 0.278 176.295 176.000 0.028 0.000 0.872 30 Q CA 0.144 55.946 55.803 -0.001 0.000 0.951 30 Q CB 1.591 30.319 28.738 -0.018 0.000 1.099 30 Q HN 0.233 nan 8.270 nan 0.000 0.501 31 G N -1.122 107.694 108.800 0.026 0.000 2.331 31 G HA2 0.012 3.972 3.960 -0.000 0.000 0.402 31 G HA3 0.012 3.972 3.960 -0.000 0.000 0.402 31 G C -0.735 174.101 174.900 -0.108 0.000 1.275 31 G CA -0.545 44.556 45.100 0.001 0.000 1.003 31 G HN 0.048 nan 8.290 nan 0.000 0.500 32 S N -1.505 114.040 115.700 -0.257 0.000 2.921 32 S HA 1.050 5.520 4.470 -0.000 0.000 0.315 32 S C 0.461 174.686 174.600 -0.626 0.000 1.087 32 S CA 0.673 58.453 58.200 -0.701 0.000 0.877 32 S CB 1.335 64.286 63.200 -0.414 0.000 1.340 32 S HN 2.718 nan 8.310 nan 0.000 0.622 33 G N -0.421 108.002 108.800 -0.628 0.000 2.357 33 G HA2 0.220 4.180 3.960 -0.000 0.000 0.643 33 G HA3 0.220 4.180 3.960 -0.000 0.000 0.643 33 G C -2.209 172.538 174.900 -0.255 0.000 1.358 33 G CA -1.057 43.879 45.100 -0.273 0.000 0.986 33 G HN 0.457 nan 8.290 nan 0.000 0.620 34 Y N -0.278 120.117 120.300 0.158 0.000 2.420 34 Y HA 0.734 5.284 4.550 0.000 0.000 0.334 34 Y C 0.734 176.777 175.900 0.238 0.000 1.094 34 Y CA 0.024 58.245 58.100 0.203 0.000 1.126 34 Y CB 2.448 41.005 38.460 0.161 0.000 1.217 34 Y HN 1.193 nan 8.280 nan 0.000 0.462 35 A N 1.660 124.758 122.820 0.462 0.000 2.446 35 A HA 0.766 5.086 4.320 -0.000 0.000 0.282 35 A C -0.819 177.014 177.584 0.416 0.000 1.102 35 A CA -0.673 51.587 52.037 0.371 0.000 0.737 35 A CB 0.200 19.380 19.000 0.300 0.000 1.212 35 A HN 0.882 nan 8.150 nan 0.000 0.434 36 A N 2.184 125.184 122.820 0.301 0.000 2.440 36 A HA 0.485 4.805 4.320 -0.000 0.000 0.251 36 A C 0.152 177.889 177.584 0.255 0.000 1.089 36 A CA -0.117 52.067 52.037 0.244 0.000 0.779 36 A CB 0.039 19.125 19.000 0.143 0.000 1.022 36 A HN 0.806 nan 8.150 nan 0.000 0.492 37 D N 2.185 122.730 120.400 0.243 0.000 2.401 37 D HA 0.059 4.699 4.640 -0.000 0.000 0.254 37 D C 0.999 177.420 176.300 0.201 0.000 1.192 37 D CA 0.083 54.252 54.000 0.283 0.000 0.885 37 D CB 0.435 41.367 40.800 0.219 0.000 1.147 37 D HN 0.466 nan 8.370 nan 0.000 0.478 38 L N 4.316 125.645 121.223 0.177 0.000 1.973 38 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 38 L C 2.322 179.257 176.870 0.108 0.000 1.073 38 L CA 1.243 56.152 54.840 0.116 0.000 0.746 38 L CB -0.144 41.972 42.059 0.094 0.000 0.891 38 L HN 0.481 nan 8.230 nan 0.000 0.433 39 K N -1.090 119.379 120.400 0.115 0.000 2.097 39 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 39 K C 2.281 178.955 176.600 0.124 0.000 1.049 39 K CA 1.659 58.007 56.287 0.101 0.000 0.933 39 K CB -0.043 32.510 32.500 0.089 0.000 0.717 39 K HN 0.205 nan 8.250 nan 0.000 0.442 40 S N -0.396 115.399 115.700 0.158 0.000 2.345 40 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 40 S C 1.795 176.598 174.600 0.338 0.000 1.031 40 S CA 1.913 60.234 58.200 0.202 0.000 0.996 40 S CB -0.426 62.884 63.200 0.183 0.000 0.882 40 S HN 0.448 nan 8.310 nan 0.000 0.445 41 T N 1.528 116.274 114.554 0.319 0.000 2.759 41 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 41 T C 1.914 176.666 174.700 0.087 0.000 1.042 41 T CA 1.711 63.930 62.100 0.197 0.000 1.140 41 T CB -0.431 68.434 68.868 -0.005 0.000 0.864 41 T HN 0.390 nan 8.240 nan 0.000 0.455 42 Q N 1.513 121.358 119.800 0.074 0.000 2.050 42 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 42 Q C 2.039 178.090 176.000 0.086 0.000 0.980 42 Q CA 1.750 57.575 55.803 0.036 0.000 0.840 42 Q CB -0.556 28.204 28.738 0.037 0.000 0.898 42 Q HN 0.448 nan 8.270 nan 0.000 0.424 43 N N -0.304 118.479 118.700 0.138 0.000 2.084 43 N HA -0.111 4.629 4.740 -0.000 0.000 0.190 43 N C 1.439 177.100 175.510 0.251 0.000 1.030 43 N CA 1.650 54.798 53.050 0.163 0.000 0.849 43 N CB -0.479 38.099 38.487 0.153 0.000 1.012 43 N HN 0.396 nan 8.380 nan 0.000 0.423 44 A N 0.862 123.917 122.820 0.391 0.000 1.883 44 A HA -0.152 4.167 4.320 -0.000 0.000 0.217 44 A C 2.213 180.107 177.584 0.517 0.000 1.186 44 A CA 1.213 53.626 52.037 0.627 0.000 0.624 44 A CB -0.876 18.710 19.000 0.978 0.000 0.822 44 A HN 0.271 nan 8.150 nan 0.000 0.444 45 I N -0.176 120.571 120.570 0.295 0.000 2.163 45 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 45 I C 2.041 178.224 176.117 0.110 0.000 1.085 45 I CA 1.769 63.125 61.300 0.094 0.000 1.347 45 I CB -0.595 37.297 38.000 -0.180 0.000 1.044 45 I HN 0.300 nan 8.210 nan 0.000 0.408 46 D N 0.715 121.167 120.400 0.085 0.000 2.104 46 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 46 D C 2.138 178.471 176.300 0.055 0.000 0.994 46 D CA 1.388 55.424 54.000 0.059 0.000 0.830 46 D CB -0.245 40.587 40.800 0.055 0.000 0.959 46 D HN 0.443 nan 8.370 nan 0.000 0.452 47 E N -0.085 120.156 120.200 0.067 0.000 2.107 47 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 47 E C 2.168 178.721 176.600 -0.079 0.000 0.982 47 E CA 0.225 56.616 56.400 -0.014 0.000 0.809 47 E CB 0.172 29.851 29.700 -0.034 0.000 0.756 47 E HN 0.208 nan 8.360 nan 0.000 0.459 48 I N 1.314 121.870 120.570 -0.023 0.000 2.315 48 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 48 I C 2.286 178.424 176.117 0.035 0.000 1.117 48 I CA 1.338 62.633 61.300 -0.009 0.000 1.404 48 I CB -1.289 36.819 38.000 0.180 0.000 1.071 48 I HN 0.094 nan 8.210 nan 0.000 0.419 49 T N 0.760 115.353 114.554 0.065 0.000 2.652 49 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 49 T C 1.757 176.466 174.700 0.015 0.000 1.039 49 T CA 2.083 64.209 62.100 0.044 0.000 1.153 49 T CB -0.464 68.427 68.868 0.039 0.000 0.863 49 T HN 0.309 nan 8.240 nan 0.000 0.428 50 N N 0.665 119.367 118.700 0.003 0.000 2.149 50 N HA -0.128 4.612 4.740 -0.000 0.000 0.188 50 N C 1.787 177.286 175.510 -0.019 0.000 1.019 50 N CA 1.327 54.373 53.050 -0.007 0.000 0.857 50 N CB -0.093 38.387 38.487 -0.011 0.000 0.997 50 N HN 0.359 nan 8.380 nan 0.000 0.426 51 K N -0.149 120.228 120.400 -0.038 0.000 2.009 51 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 51 K C 1.665 178.251 176.600 -0.023 0.000 1.049 51 K CA 1.518 57.776 56.287 -0.049 0.000 0.929 51 K CB -0.150 32.295 32.500 -0.091 0.000 0.714 51 K HN 0.033 nan 8.250 nan 0.000 0.440 52 V N 2.031 121.940 119.914 -0.010 0.000 2.343 52 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 52 V C 1.965 178.060 176.094 0.001 0.000 1.051 52 V CA 1.922 64.223 62.300 0.001 0.000 1.036 52 V CB -0.738 31.095 31.823 0.016 0.000 0.654 52 V HN 0.399 nan 8.190 nan 0.000 0.451 53 N N 0.302 119.003 118.700 0.001 0.000 2.166 53 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 53 N C 2.119 177.629 175.510 -0.001 0.000 1.019 53 N CA 1.695 54.746 53.050 0.001 0.000 0.856 53 N CB -0.380 38.108 38.487 0.002 0.000 0.993 53 N HN 0.424 nan 8.380 nan 0.000 0.426 54 S N 0.185 115.883 115.700 -0.002 0.000 2.348 54 S HA -0.054 4.416 4.470 -0.000 0.000 0.221 54 S C 2.204 176.807 174.600 0.005 0.000 1.033 54 S CA 0.852 59.052 58.200 0.000 0.000 1.010 54 S CB -0.395 62.803 63.200 -0.004 0.000 0.891 54 S HN 0.083 nan 8.310 nan 0.000 0.442 55 V N 1.901 121.817 119.914 0.003 0.000 2.453 55 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 55 V C 1.904 178.002 176.094 0.007 0.000 1.068 55 V CA 1.569 63.876 62.300 0.010 0.000 1.070 55 V CB -0.712 31.115 31.823 0.007 0.000 0.664 55 V HN 0.440 nan 8.190 nan 0.000 0.461 56 I N -0.990 119.579 120.570 -0.001 0.000 2.385 56 I HA -0.064 4.106 4.170 -0.000 0.000 0.244 56 I C 2.581 178.692 176.117 -0.010 0.000 1.089 56 I CA 0.880 62.174 61.300 -0.010 0.000 1.410 56 I CB -0.383 37.611 38.000 -0.010 0.000 1.117 56 I HN 0.225 nan 8.210 nan 0.000 0.429 57 E N 1.547 121.745 120.200 -0.004 0.000 2.204 57 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 57 E C 1.562 178.163 176.600 0.001 0.000 0.990 57 E CA 0.948 57.346 56.400 -0.003 0.000 0.821 57 E CB 0.201 29.901 29.700 0.000 0.000 0.750 57 E HN 0.216 nan 8.360 nan 0.000 0.477 58 K N 0.146 120.551 120.400 0.008 0.000 2.525 58 K HA -0.038 4.282 4.320 -0.000 0.000 0.192 58 K C 0.762 177.374 176.600 0.020 0.000 1.029 58 K CA 0.085 56.382 56.287 0.018 0.000 1.029 58 K CB -0.272 32.245 32.500 0.029 0.000 0.814 58 K HN 0.091 nan 8.250 nan 0.000 0.503 59 M N 2.406 122.004 119.600 -0.002 0.000 2.589 59 M HA 0.056 4.536 4.480 -0.000 0.000 0.340 59 M C -0.863 175.414 176.300 -0.038 0.000 1.308 59 M CA -0.661 54.621 55.300 -0.030 0.000 1.332 59 M CB -0.470 32.084 32.600 -0.077 0.000 1.219 59 M HN 0.065 nan 8.290 nan 0.000 0.467 60 N N 1.583 120.272 118.700 -0.017 0.000 2.609 60 N HA 0.418 5.158 4.740 -0.000 0.000 0.234 60 N C -0.650 174.848 175.510 -0.019 0.000 1.001 60 N CA -0.617 52.424 53.050 -0.015 0.000 0.926 60 N CB 0.765 39.253 38.487 0.002 0.000 1.130 60 N HN 0.494 nan 8.380 nan 0.000 0.510 61 T N -0.294 114.234 114.554 -0.043 0.000 2.882 61 T HA 0.220 4.570 4.350 -0.000 0.000 0.287 61 T C 0.252 174.944 174.700 -0.013 0.000 1.014 61 T CA -0.815 61.252 62.100 -0.056 0.000 1.049 61 T CB 0.982 69.782 68.868 -0.113 0.000 1.001 61 T HN 0.366 nan 8.240 nan 0.000 0.525 62 Q N 0.631 120.428 119.800 -0.005 0.000 2.312 62 Q HA 0.282 4.622 4.340 -0.000 0.000 0.236 62 Q C -0.741 175.297 176.000 0.063 0.000 0.965 62 Q CA -0.481 55.349 55.803 0.045 0.000 0.894 62 Q CB 0.874 29.639 28.738 0.045 0.000 1.225 62 Q HN 0.789 nan 8.270 nan 0.000 0.478 63 F N 2.417 122.360 119.950 -0.012 0.000 2.462 63 F HA 0.122 4.649 4.527 0.000 0.000 0.360 63 F C -0.208 175.591 175.800 -0.002 0.000 1.134 63 F CA -0.008 57.986 58.000 -0.010 0.000 1.148 63 F CB 0.253 39.249 39.000 -0.008 0.000 1.147 63 F HN 0.310 nan 8.300 nan 0.000 0.550 64 T N 2.769 117.179 114.554 -0.240 0.000 2.900 64 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 64 T C -0.652 173.909 174.700 -0.231 0.000 1.044 64 T CA -0.955 61.078 62.100 -0.112 0.000 0.995 64 T CB 1.748 70.599 68.868 -0.028 0.000 1.072 64 T HN 0.665 nan 8.240 nan 0.000 0.473 65 A N 2.811 125.575 122.820 -0.094 0.000 2.690 65 A HA 0.637 4.957 4.320 -0.000 0.000 0.342 65 A C 0.436 178.002 177.584 -0.030 0.000 1.410 65 A CA -0.703 51.282 52.037 -0.086 0.000 0.958 65 A CB -0.569 18.415 19.000 -0.027 0.000 1.153 65 A HN 0.895 nan 8.150 nan 0.000 0.497 66 V N 1.241 121.136 119.914 -0.030 0.000 3.209 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.305 66 V C 1.216 177.315 176.094 0.010 0.000 1.127 66 V CA 0.903 63.212 62.300 0.015 0.000 1.235 66 V CB -0.137 31.698 31.823 0.020 0.000 0.987 66 V HN 2.022 nan 8.190 nan 0.000 0.499 67 G N 2.432 111.251 108.800 0.032 0.000 3.307 67 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 67 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 67 G C -0.892 173.996 174.900 -0.020 0.000 0.983 67 G CA -0.585 44.527 45.100 0.019 0.000 0.804 67 G HN 0.667 nan 8.290 nan 0.000 0.531 68 K N 1.303 121.675 120.400 -0.047 0.000 2.433 68 K HA 0.620 4.940 4.320 -0.000 0.000 0.252 68 K C -0.218 176.138 176.600 -0.407 0.000 1.015 68 K CA -0.846 55.290 56.287 -0.251 0.000 0.860 68 K CB 2.329 34.639 32.500 -0.317 0.000 1.359 68 K HN 0.656 nan 8.250 nan 0.000 0.452 69 E N 0.979 120.795 120.200 -0.640 0.000 2.199 69 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 69 E C -1.236 174.928 176.600 -0.727 0.000 0.882 69 E CA -0.519 55.597 56.400 -0.474 0.000 0.759 69 E CB 1.202 30.764 29.700 -0.230 0.000 1.148 69 E HN 0.223 nan 8.360 nan 0.000 0.412 70 F N 1.672 121.623 119.950 0.002 0.000 2.565 70 F HA 0.276 4.803 4.527 -0.000 0.000 0.313 70 F C 0.443 176.238 175.800 -0.007 0.000 1.091 70 F CA -1.281 56.713 58.000 -0.009 0.000 0.915 70 F CB 1.239 40.232 39.000 -0.012 0.000 1.208 70 F HN 0.382 nan 8.300 nan 0.000 0.453 71 N N 0.529 119.313 118.700 0.140 0.000 2.327 71 N HA 0.050 4.790 4.740 -0.000 0.000 0.257 71 N C 1.094 176.615 175.510 0.018 0.000 1.281 71 N CA -0.270 52.812 53.050 0.053 0.000 0.942 71 N CB 0.033 38.487 38.487 -0.055 0.000 1.199 71 N HN 0.725 nan 8.380 nan 0.000 0.532 72 H N -0.989 118.115 119.070 0.057 0.000 2.489 72 H HA -0.045 4.511 4.556 0.000 0.000 0.295 72 H C 0.762 176.108 175.328 0.030 0.000 1.082 72 H CA 0.997 57.069 56.048 0.039 0.000 1.295 72 H CB -0.239 29.539 29.762 0.027 0.000 1.380 72 H HN 0.432 nan 8.280 nan 0.000 0.548 73 L N 0.927 121.929 121.223 -0.368 0.000 2.741 73 L HA 0.179 4.519 4.340 -0.000 0.000 0.237 73 L C 0.291 177.099 176.870 -0.102 0.000 1.178 73 L CA 0.236 54.957 54.840 -0.198 0.000 0.973 73 L CB 0.283 42.185 42.059 -0.262 0.000 1.255 73 L HN 0.183 nan 8.230 nan 0.000 0.498 74 E N -0.674 119.488 120.200 -0.063 0.000 3.105 74 E HA 0.001 4.351 4.350 -0.000 0.000 0.198 74 E C 0.956 177.482 176.600 -0.124 0.000 0.976 74 E CA -0.142 56.225 56.400 -0.056 0.000 1.219 74 E CB 0.737 30.471 29.700 0.058 0.000 1.081 74 E HN -0.002 nan 8.360 nan 0.000 0.464 75 K N 1.464 121.816 120.400 -0.081 0.000 2.280 75 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 75 K C 1.643 178.151 176.600 -0.154 0.000 1.047 75 K CA 1.365 57.599 56.287 -0.088 0.000 0.942 75 K CB 0.125 32.605 32.500 -0.033 0.000 0.739 75 K HN 0.078 nan 8.250 nan 0.000 0.457 76 R N 0.184 120.589 120.500 -0.158 0.000 2.057 76 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 76 R C 2.373 178.528 176.300 -0.242 0.000 1.136 76 R CA 1.742 57.747 56.100 -0.158 0.000 0.952 76 R CB -0.581 29.653 30.300 -0.111 0.000 0.848 76 R HN 0.370 nan 8.270 nan 0.000 0.430 77 I N -0.818 119.544 120.570 -0.348 0.000 2.493 77 I HA -0.111 4.059 4.170 -0.000 0.000 0.254 77 I C 2.237 177.838 176.117 -0.861 0.000 1.160 77 I CA 1.378 62.378 61.300 -0.500 0.000 1.445 77 I CB -0.504 37.215 38.000 -0.468 0.000 1.086 77 I HN 0.181 nan 8.210 nan 0.000 0.433 78 E N 2.073 121.674 120.200 -1.000 0.000 2.077 78 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 78 E C 1.829 178.257 176.600 -0.287 0.000 0.989 78 E CA 1.482 57.434 56.400 -0.747 0.000 0.800 78 E CB 0.040 29.558 29.700 -0.303 0.000 0.746 78 E HN 0.522 nan 8.360 nan 0.000 0.452 79 N N 0.792 119.356 118.700 -0.227 0.000 2.270 79 N HA -0.106 4.634 4.740 -0.000 0.000 0.181 79 N C 1.933 177.367 175.510 -0.126 0.000 1.016 79 N CA 0.421 53.393 53.050 -0.130 0.000 0.870 79 N CB -0.269 38.157 38.487 -0.102 0.000 0.979 79 N HN 0.246 nan 8.380 nan 0.000 0.431 80 L N 1.103 122.229 121.223 -0.161 0.000 1.989 80 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 80 L C 2.068 178.875 176.870 -0.105 0.000 1.071 80 L CA 1.576 56.340 54.840 -0.127 0.000 0.749 80 L CB -0.354 41.626 42.059 -0.132 0.000 0.890 80 L HN 0.145 nan 8.230 nan 0.000 0.431 81 N N 0.426 119.063 118.700 -0.105 0.000 2.104 81 N HA -0.308 4.432 4.740 -0.000 0.000 0.190 81 N C 1.883 177.386 175.510 -0.012 0.000 1.024 81 N CA 1.989 55.034 53.050 -0.008 0.000 0.853 81 N CB -0.192 38.372 38.487 0.128 0.000 1.008 81 N HN 0.232 nan 8.380 nan 0.000 0.424 82 K N 0.586 120.971 120.400 -0.025 0.000 2.097 82 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 82 K C 2.014 178.584 176.600 -0.050 0.000 1.049 82 K CA 1.243 57.519 56.287 -0.018 0.000 0.933 82 K CB -0.154 32.335 32.500 -0.017 0.000 0.717 82 K HN 0.168 nan 8.250 nan 0.000 0.442 83 K N 0.448 120.801 120.400 -0.077 0.000 2.057 83 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 83 K C 1.927 178.429 176.600 -0.163 0.000 1.049 83 K CA 1.268 57.495 56.287 -0.100 0.000 0.931 83 K CB -0.119 32.322 32.500 -0.099 0.000 0.714 83 K HN 0.091 nan 8.250 nan 0.000 0.440 84 V N 1.403 121.196 119.914 -0.202 0.000 2.626 84 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 84 V C 1.120 176.937 176.094 -0.461 0.000 1.067 84 V CA 2.105 64.163 62.300 -0.403 0.000 1.081 84 V CB -0.272 31.356 31.823 -0.325 0.000 0.686 84 V HN 0.381 nan 8.190 nan 0.000 0.468 85 D N -0.052 120.249 120.400 -0.165 0.000 2.123 85 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 85 D C 1.842 178.144 176.300 0.004 0.000 0.976 85 D CA 1.402 55.390 54.000 -0.020 0.000 0.831 85 D CB -0.267 40.554 40.800 0.036 0.000 0.974 85 D HN 0.455 nan 8.370 nan 0.000 0.469 86 D N -0.142 120.238 120.400 -0.034 0.000 2.269 86 D HA -0.030 4.610 4.640 -0.000 0.000 0.208 86 D C 2.034 178.326 176.300 -0.013 0.000 0.963 86 D CA 0.789 54.785 54.000 -0.006 0.000 0.864 86 D CB -0.315 40.473 40.800 -0.020 0.000 0.936 86 D HN 0.232 nan 8.370 nan 0.000 0.505 87 G N -0.097 108.644 108.800 -0.099 0.000 2.404 87 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.214 87 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.214 87 G C 1.565 176.496 174.900 0.053 0.000 1.189 87 G CA -0.017 45.022 45.100 -0.102 0.000 0.789 87 G HN 0.266 nan 8.290 nan 0.000 0.533 88 F N 0.017 120.012 119.950 0.075 0.000 2.161 88 F HA -0.070 4.456 4.527 -0.000 0.000 0.300 88 F C 2.492 178.438 175.800 0.243 0.000 1.089 88 F CA 0.262 58.359 58.000 0.161 0.000 1.282 88 F CB -0.107 39.041 39.000 0.247 0.000 1.010 88 F HN 0.136 nan 8.300 nan 0.000 0.485 89 L N 0.562 121.991 121.223 0.343 0.000 2.046 89 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 89 L C 1.735 178.733 176.870 0.213 0.000 1.077 89 L CA 1.940 56.934 54.840 0.257 0.000 0.747 89 L CB -0.908 41.244 42.059 0.155 0.000 0.896 89 L HN -0.067 nan 8.230 nan 0.000 0.432 90 D N -0.497 119.990 120.400 0.145 0.000 2.123 90 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 90 D C 2.356 178.723 176.300 0.112 0.000 0.976 90 D CA 1.581 55.643 54.000 0.102 0.000 0.831 90 D CB -0.026 40.794 40.800 0.033 0.000 0.974 90 D HN 0.424 nan 8.370 nan 0.000 0.469 91 I N -0.443 120.174 120.570 0.077 0.000 2.142 91 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 91 I C 2.275 178.383 176.117 -0.015 0.000 1.078 91 I CA 1.096 62.379 61.300 -0.029 0.000 1.343 91 I CB -0.311 37.585 38.000 -0.174 0.000 1.046 91 I HN 0.081 nan 8.210 nan 0.000 0.405 92 W N 0.880 122.251 121.300 0.118 0.000 2.381 92 W HA -0.175 4.485 4.660 -0.000 0.000 0.301 92 W C 2.809 179.374 176.519 0.075 0.000 1.205 92 W CA 1.237 58.629 57.345 0.078 0.000 1.285 92 W CB -0.706 28.786 29.460 0.054 0.000 1.133 92 W HN 0.008 nan 8.180 nan 0.000 0.521 93 T N -0.463 114.279 114.554 0.314 0.000 2.674 93 T HA -0.321 4.029 4.350 -0.000 0.000 0.265 93 T C 1.348 176.159 174.700 0.185 0.000 1.039 93 T CA 1.731 63.958 62.100 0.212 0.000 1.150 93 T CB -0.863 68.109 68.868 0.174 0.000 0.864 93 T HN 0.150 nan 8.240 nan 0.000 0.427 94 Y N 2.531 122.872 120.300 0.068 0.000 2.145 94 Y HA -0.176 4.373 4.550 -0.000 0.000 0.286 94 Y C 2.262 178.180 175.900 0.030 0.000 1.145 94 Y CA 1.410 59.530 58.100 0.033 0.000 1.148 94 Y CB -0.447 38.017 38.460 0.007 0.000 0.981 94 Y HN 0.124 nan 8.280 nan 0.000 0.507 95 N N 0.225 118.985 118.700 0.099 0.000 2.120 95 N HA -0.155 4.585 4.740 -0.000 0.000 0.188 95 N C 1.964 177.484 175.510 0.017 0.000 1.024 95 N CA 1.553 54.611 53.050 0.014 0.000 0.852 95 N CB -0.863 37.626 38.487 0.003 0.000 1.003 95 N HN 0.492 nan 8.380 nan 0.000 0.424 96 A N 1.484 124.367 122.820 0.104 0.000 1.877 96 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 96 A C 2.042 179.632 177.584 0.010 0.000 1.186 96 A CA 1.244 53.337 52.037 0.092 0.000 0.620 96 A CB -0.386 18.696 19.000 0.136 0.000 0.822 96 A HN 0.149 nan 8.150 nan 0.000 0.443 97 E N -0.345 119.840 120.200 -0.024 0.000 2.058 97 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 97 E C 1.946 178.475 176.600 -0.119 0.000 0.997 97 E CA 1.214 57.573 56.400 -0.067 0.000 0.801 97 E CB -0.373 29.279 29.700 -0.080 0.000 0.746 97 E HN 0.549 nan 8.360 nan 0.000 0.450 98 L N 0.341 121.441 121.223 -0.206 0.000 2.240 98 L HA -0.101 4.239 4.340 -0.000 0.000 0.211 98 L C 2.364 179.169 176.870 -0.108 0.000 1.106 98 L CA 0.330 55.046 54.840 -0.207 0.000 0.793 98 L CB -0.286 41.565 42.059 -0.347 0.000 0.927 98 L HN 0.098 nan 8.230 nan 0.000 0.446 99 L N -1.098 120.083 121.223 -0.071 0.000 2.012 99 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 99 L C 2.370 179.224 176.870 -0.026 0.000 1.073 99 L CA 1.765 56.587 54.840 -0.030 0.000 0.748 99 L CB -0.480 41.583 42.059 0.006 0.000 0.891 99 L HN 0.001 nan 8.230 nan 0.000 0.431 100 V N -0.416 119.483 119.914 -0.025 0.000 2.295 100 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 100 V C 2.561 178.639 176.094 -0.027 0.000 1.049 100 V CA 1.958 64.245 62.300 -0.021 0.000 1.024 100 V CB -0.542 31.270 31.823 -0.017 0.000 0.648 100 V HN 0.426 nan 8.190 nan 0.000 0.447 101 L N -0.650 120.549 121.223 -0.041 0.000 1.956 101 L HA -0.244 4.096 4.340 -0.000 0.000 0.216 101 L C 2.509 179.359 176.870 -0.032 0.000 1.073 101 L CA 1.894 56.710 54.840 -0.040 0.000 0.762 101 L CB -0.805 41.221 42.059 -0.056 0.000 0.889 101 L HN 0.289 nan 8.230 nan 0.000 0.433 102 L N -0.622 120.578 121.223 -0.037 0.000 2.021 102 L HA -0.251 4.089 4.340 -0.000 0.000 0.215 102 L C 2.791 179.651 176.870 -0.017 0.000 1.074 102 L CA 1.345 56.169 54.840 -0.027 0.000 0.760 102 L CB -0.746 41.296 42.059 -0.029 0.000 0.889 102 L HN 0.361 nan 8.230 nan 0.000 0.433 103 E N 0.026 120.215 120.200 -0.018 0.000 2.106 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 103 E C 1.966 178.558 176.600 -0.013 0.000 0.984 103 E CA 0.836 57.226 56.400 -0.017 0.000 0.806 103 E CB -0.436 29.253 29.700 -0.019 0.000 0.750 103 E HN 0.456 nan 8.360 nan 0.000 0.458 104 N N 1.067 119.760 118.700 -0.012 0.000 2.166 104 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 104 N C 1.746 177.257 175.510 0.003 0.000 1.019 104 N CA 1.077 54.123 53.050 -0.006 0.000 0.856 104 N CB -0.200 38.280 38.487 -0.012 0.000 0.993 104 N HN 0.168 nan 8.380 nan 0.000 0.426 105 E N 1.008 121.208 120.200 0.000 0.000 2.208 105 E HA 0.007 4.357 4.350 -0.000 0.000 0.193 105 E C 1.682 178.298 176.600 0.028 0.000 0.988 105 E CA 0.941 57.346 56.400 0.008 0.000 0.828 105 E CB 0.110 29.809 29.700 -0.002 0.000 0.763 105 E HN 0.260 nan 8.360 nan 0.000 0.478 106 R N -0.797 119.718 120.500 0.024 0.000 2.119 106 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 106 R C 2.163 178.498 176.300 0.058 0.000 1.088 106 R CA 1.486 57.611 56.100 0.042 0.000 0.984 106 R CB -0.198 30.113 30.300 0.017 0.000 0.884 106 R HN 0.164 nan 8.270 nan 0.000 0.447 107 T N 1.913 116.483 114.554 0.026 0.000 2.737 107 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 107 T C 1.935 176.705 174.700 0.118 0.000 1.038 107 T CA 0.979 63.091 62.100 0.019 0.000 1.144 107 T CB -0.127 68.745 68.868 0.006 0.000 0.866 107 T HN 0.104 nan 8.240 nan 0.000 0.434 108 L N 0.962 122.254 121.223 0.116 0.000 2.046 108 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 108 L C 2.431 179.378 176.870 0.129 0.000 1.077 108 L CA 1.193 56.108 54.840 0.125 0.000 0.747 108 L CB -0.688 41.400 42.059 0.048 0.000 0.896 108 L HN 0.157 nan 8.230 nan 0.000 0.432 109 D N -0.834 119.645 120.400 0.132 0.000 2.178 109 D HA -0.215 4.425 4.640 -0.000 0.000 0.201 109 D C 1.885 178.297 176.300 0.188 0.000 0.980 109 D CA 1.094 55.219 54.000 0.208 0.000 0.842 109 D CB -0.129 40.796 40.800 0.208 0.000 0.948 109 D HN 0.341 nan 8.370 nan 0.000 0.472 110 Y N 1.156 121.443 120.300 -0.023 0.000 2.163 110 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 110 Y C 2.403 178.170 175.900 -0.221 0.000 1.136 110 Y CA 1.735 59.742 58.100 -0.155 0.000 1.147 110 Y CB -0.217 38.109 38.460 -0.224 0.000 0.987 110 Y HN 0.090 nan 8.280 nan 0.000 0.509 111 H N -0.677 118.375 119.070 -0.030 0.000 2.326 111 H HA -0.147 4.409 4.556 -0.000 0.000 0.301 111 H C 1.873 177.084 175.328 -0.195 0.000 1.081 111 H CA 1.715 57.713 56.048 -0.084 0.000 1.334 111 H CB -0.594 29.153 29.762 -0.024 0.000 1.385 111 H HN 0.420 nan 8.280 nan 0.000 0.504 112 D N 0.344 120.736 120.400 -0.014 0.000 2.133 112 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 112 D C 2.442 178.571 176.300 -0.284 0.000 0.997 112 D CA 1.474 55.430 54.000 -0.072 0.000 0.840 112 D CB -0.115 40.733 40.800 0.080 0.000 0.947 112 D HN 0.179 nan 8.370 nan 0.000 0.452 113 S N -0.521 114.830 115.700 -0.582 0.000 2.356 113 S HA -0.163 4.307 4.470 -0.000 0.000 0.223 113 S C 1.811 175.973 174.600 -0.729 0.000 1.032 113 S CA 1.382 58.889 58.200 -1.155 0.000 1.005 113 S CB -0.365 62.019 63.200 -1.360 0.000 0.867 113 S HN 0.252 nan 8.310 nan 0.000 0.449 114 N N 1.184 119.454 118.700 -0.717 0.000 2.149 114 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 114 N C 1.793 176.924 175.510 -0.632 0.000 1.019 114 N CA 1.372 53.972 53.050 -0.751 0.000 0.857 114 N CB -0.932 36.890 38.487 -1.109 0.000 0.997 114 N HN 0.314 nan 8.380 nan 0.000 0.426 115 V N 1.470 121.073 119.914 -0.518 0.000 2.237 115 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 115 V C 2.443 178.466 176.094 -0.118 0.000 1.046 115 V CA 1.725 63.860 62.300 -0.274 0.000 1.007 115 V CB -0.548 31.166 31.823 -0.181 0.000 0.638 115 V HN 0.271 nan 8.190 nan 0.000 0.445 116 K N 0.889 121.215 120.400 -0.123 0.000 2.089 116 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 116 K C 1.844 178.484 176.600 0.067 0.000 1.048 116 K CA 2.207 58.517 56.287 0.039 0.000 0.926 116 K CB -0.419 32.086 32.500 0.008 0.000 0.714 116 K HN 0.444 nan 8.250 nan 0.000 0.448 117 N N 0.202 118.845 118.700 -0.095 0.000 2.188 117 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 117 N C 1.531 177.035 175.510 -0.010 0.000 1.018 117 N CA 1.042 54.050 53.050 -0.071 0.000 0.858 117 N CB -0.322 38.061 38.487 -0.174 0.000 0.989 117 N HN 0.129 nan 8.380 nan 0.000 0.426 118 L N 0.122 121.323 121.223 -0.036 0.000 2.046 118 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 118 L C 2.106 179.056 176.870 0.133 0.000 1.077 118 L CA 1.424 56.274 54.840 0.018 0.000 0.747 118 L CB -0.962 41.061 42.059 -0.060 0.000 0.896 118 L HN 0.194 nan 8.230 nan 0.000 0.432 119 Y N 0.108 120.458 120.300 0.084 0.000 2.145 119 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 119 Y C 2.511 178.518 175.900 0.178 0.000 1.145 119 Y CA 1.998 60.219 58.100 0.202 0.000 1.148 119 Y CB -0.011 38.595 38.460 0.244 0.000 0.981 119 Y HN 0.211 nan 8.280 nan 0.000 0.507 120 E N 0.623 120.974 120.200 0.252 0.000 2.077 120 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 120 E C 2.154 178.748 176.600 -0.011 0.000 0.989 120 E CA 1.373 57.845 56.400 0.120 0.000 0.800 120 E CB -0.326 29.458 29.700 0.139 0.000 0.746 120 E HN 0.501 nan 8.360 nan 0.000 0.452 121 K N 0.746 121.145 120.400 -0.001 0.000 2.147 121 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 121 K C 2.066 178.609 176.600 -0.095 0.000 1.049 121 K CA 0.952 57.222 56.287 -0.029 0.000 0.936 121 K CB 0.144 32.648 32.500 0.008 0.000 0.722 121 K HN -0.071 nan 8.250 nan 0.000 0.446 122 V N 0.993 120.822 119.914 -0.141 0.000 2.379 122 V HA -0.149 3.970 4.120 -0.000 0.000 0.245 122 V C 2.518 178.289 176.094 -0.539 0.000 1.044 122 V CA 1.586 63.695 62.300 -0.318 0.000 1.036 122 V CB -0.463 31.163 31.823 -0.329 0.000 0.664 122 V HN 0.370 nan 8.190 nan 0.000 0.453 123 R N 0.924 121.130 120.500 -0.489 0.000 2.075 123 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 123 R C 2.142 178.304 176.300 -0.230 0.000 1.126 123 R CA 1.809 57.674 56.100 -0.392 0.000 0.963 123 R CB -0.319 29.904 30.300 -0.130 0.000 0.858 123 R HN 0.632 nan 8.270 nan 0.000 0.435 124 S N -0.443 115.161 115.700 -0.160 0.000 2.786 124 S HA -0.021 4.449 4.470 -0.000 0.000 0.223 124 S C 1.272 175.778 174.600 -0.157 0.000 0.956 124 S CA 0.169 58.298 58.200 -0.118 0.000 0.961 124 S CB 0.547 63.707 63.200 -0.067 0.000 0.784 124 S HN 0.447 nan 8.310 nan 0.000 0.519 125 Q N 0.211 119.873 119.800 -0.231 0.000 2.577 125 Q HA 0.349 4.689 4.340 -0.000 0.000 0.242 125 Q C -0.391 175.400 176.000 -0.348 0.000 0.818 125 Q CA -0.054 55.599 55.803 -0.250 0.000 0.962 125 Q CB 0.327 28.919 28.738 -0.243 0.000 1.272 125 Q HN 0.626 nan 8.270 nan 0.000 0.593 126 L N 2.293 123.243 121.223 -0.455 0.000 2.278 126 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 126 L C 0.050 176.826 176.870 -0.156 0.000 1.072 126 L CA -0.378 54.274 54.840 -0.314 0.000 0.819 126 L CB 1.064 42.845 42.059 -0.462 0.000 1.176 126 L HN 0.056 nan 8.230 nan 0.000 0.435 127 K N 1.504 121.917 120.400 0.022 0.000 2.409 127 K HA 0.211 4.531 4.320 -0.000 0.000 0.237 127 K C 1.307 177.998 176.600 0.152 0.000 1.083 127 K CA -0.090 56.222 56.287 0.041 0.000 0.914 127 K CB 0.018 32.509 32.500 -0.016 0.000 1.300 127 K HN 0.370 nan 8.250 nan 0.000 0.454 128 N N 1.385 120.248 118.700 0.271 0.000 2.354 128 N HA -0.036 4.704 4.740 -0.000 0.000 0.179 128 N C 0.837 176.560 175.510 0.355 0.000 1.021 128 N CA 0.804 54.035 53.050 0.301 0.000 0.887 128 N CB -0.259 38.409 38.487 0.302 0.000 0.974 128 N HN 0.270 nan 8.380 nan 0.000 0.437 129 N N 0.410 119.311 118.700 0.336 0.000 2.609 129 N HA 0.063 4.803 4.740 -0.000 0.000 0.190 129 N C 0.224 175.860 175.510 0.209 0.000 1.157 129 N CA 0.030 53.259 53.050 0.299 0.000 0.918 129 N CB 0.273 38.935 38.487 0.292 0.000 0.978 129 N HN 0.158 nan 8.380 nan 0.000 0.448 130 A N 0.860 123.693 122.820 0.022 0.000 2.566 130 A HA 0.480 4.800 4.320 -0.000 0.000 0.290 130 A C -1.548 175.879 177.584 -0.261 0.000 1.071 130 A CA -0.958 50.855 52.037 -0.374 0.000 0.658 130 A CB 1.229 19.954 19.000 -0.457 0.000 1.285 130 A HN 0.160 nan 8.150 nan 0.000 0.427 131 K N 0.617 120.810 120.400 -0.345 0.000 2.375 131 K HA 0.702 5.022 4.320 -0.000 0.000 0.249 131 K C -0.922 175.640 176.600 -0.064 0.000 0.942 131 K CA -0.613 55.613 56.287 -0.101 0.000 0.806 131 K CB 2.114 34.579 32.500 -0.057 0.000 1.227 131 K HN 0.608 nan 8.250 nan 0.000 0.430 132 E N 2.142 122.302 120.200 -0.066 0.000 2.338 132 E HA 0.070 4.420 4.350 -0.000 0.000 0.272 132 E C 0.483 176.977 176.600 -0.177 0.000 1.029 132 E CA -0.496 55.753 56.400 -0.251 0.000 0.872 132 E CB 0.797 30.377 29.700 -0.200 0.000 1.015 132 E HN 0.474 nan 8.360 nan 0.000 0.417 133 I N 1.260 121.703 120.570 -0.211 0.000 2.867 133 I HA 0.042 4.212 4.170 -0.000 0.000 0.265 133 I C 1.572 177.633 176.117 -0.093 0.000 1.162 133 I CA 1.183 62.417 61.300 -0.109 0.000 1.471 133 I CB -0.629 37.328 38.000 -0.072 0.000 1.123 133 I HN 0.887 nan 8.210 nan 0.000 0.440 134 G N 1.298 110.015 108.800 -0.138 0.000 2.253 134 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.209 134 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.209 134 G C 0.688 175.552 174.900 -0.060 0.000 0.997 134 G CA 0.234 45.258 45.100 -0.127 0.000 0.640 134 G HN 0.288 nan 8.290 nan 0.000 0.496 135 N N 1.292 119.989 118.700 -0.006 0.000 2.378 135 N HA 0.418 5.158 4.740 -0.000 0.000 0.243 135 N C 1.557 177.156 175.510 0.148 0.000 1.137 135 N CA 1.000 54.102 53.050 0.085 0.000 0.862 135 N CB -0.505 38.030 38.487 0.080 0.000 1.116 135 N HN 1.490 nan 8.380 nan 0.000 0.499 136 G N -0.084 108.789 108.800 0.122 0.000 2.153 136 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 136 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 136 G C 0.091 175.143 174.900 0.253 0.000 0.994 136 G CA 0.490 45.739 45.100 0.248 0.000 0.698 136 G HN 0.532 nan 8.290 nan 0.000 0.521 137 C N -0.284 119.034 119.300 0.030 0.000 2.507 137 C HA 0.893 5.353 4.460 -0.000 0.000 0.319 137 C C -0.116 174.710 174.990 -0.274 0.000 1.208 137 C CA -1.237 57.795 59.018 0.023 0.000 1.619 137 C CB 0.488 28.293 27.740 0.108 0.000 2.230 137 C HN 0.297 nan 8.230 nan 0.000 0.492 138 F N 2.318 122.235 119.950 -0.054 0.000 2.507 138 F HA 0.581 5.108 4.527 -0.000 0.000 0.327 138 F C 0.193 175.807 175.800 -0.310 0.000 1.068 138 F CA -0.500 57.356 58.000 -0.240 0.000 0.965 138 F CB 1.227 39.975 39.000 -0.420 0.000 1.192 138 F HN 0.564 nan 8.300 nan 0.000 0.476 139 E N 1.865 121.947 120.200 -0.196 0.000 2.191 139 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 139 E C -1.570 174.775 176.600 -0.425 0.000 0.881 139 E CA -0.585 55.673 56.400 -0.237 0.000 0.757 139 E CB 0.875 30.487 29.700 -0.148 0.000 1.147 139 E HN 0.412 nan 8.360 nan 0.000 0.414 140 F N 3.279 123.126 119.950 -0.171 0.000 2.443 140 F HA 0.138 4.665 4.527 -0.000 0.000 0.353 140 F C 0.714 176.390 175.800 -0.207 0.000 1.101 140 F CA 0.049 57.928 58.000 -0.201 0.000 1.226 140 F CB 0.532 39.431 39.000 -0.169 0.000 1.140 140 F HN 0.647 nan 8.300 nan 0.000 0.557 141 Y N -0.321 120.070 120.300 0.151 0.000 2.517 141 Y HA -0.025 4.525 4.550 -0.000 0.000 0.281 141 Y C 0.606 176.507 175.900 0.002 0.000 1.125 141 Y CA -0.242 57.870 58.100 0.020 0.000 1.283 141 Y CB 0.054 38.463 38.460 -0.084 0.000 1.042 141 Y HN 0.544 nan 8.280 nan 0.000 0.547 142 H N -0.664 118.489 119.070 0.139 0.000 2.539 142 H HA 0.321 4.877 4.556 -0.000 0.000 0.332 142 H C -0.600 174.722 175.328 -0.009 0.000 1.031 142 H CA -1.366 54.698 56.048 0.027 0.000 1.206 142 H CB 0.738 30.502 29.762 0.005 0.000 1.446 142 H HN -0.282 nan 8.280 nan 0.000 0.496 143 K N 4.295 124.545 120.400 -0.250 0.000 2.404 143 K HA -0.050 4.270 4.320 -0.000 0.000 0.271 143 K C -0.669 175.551 176.600 -0.632 0.000 1.130 143 K CA 0.252 56.343 56.287 -0.328 0.000 1.181 143 K CB -0.480 31.944 32.500 -0.128 0.000 0.840 143 K HN 0.578 nan 8.250 nan 0.000 0.483 144 c N 5.385 123.543 118.600 -0.736 0.000 2.250 144 c HA 0.108 4.678 4.570 -0.000 0.000 0.319 144 c C 0.676 174.504 174.090 -0.435 0.000 1.124 144 c CA -1.037 54.823 56.329 -0.781 0.000 1.527 144 c CB -0.608 41.018 42.510 -1.473 0.000 2.001 144 c HN 0.779 nan 8.230 nan 0.000 0.435 145 D N 2.017 122.255 120.400 -0.270 0.000 2.348 145 D HA 0.023 4.663 4.640 -0.000 0.000 0.272 145 D C 0.917 177.108 176.300 -0.181 0.000 1.237 145 D CA -0.363 53.529 54.000 -0.181 0.000 1.042 145 D CB 0.247 40.973 40.800 -0.124 0.000 1.117 145 D HN 0.495 nan 8.370 nan 0.000 0.548 146 N N -1.182 117.426 118.700 -0.153 0.000 2.106 146 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 146 N C 1.687 177.103 175.510 -0.158 0.000 1.029 146 N CA 1.746 54.685 53.050 -0.184 0.000 0.848 146 N CB -0.165 38.223 38.487 -0.165 0.000 1.007 146 N HN 0.641 nan 8.380 nan 0.000 0.423 147 T N -1.926 112.557 114.554 -0.119 0.000 3.072 147 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 147 T C 2.162 176.806 174.700 -0.093 0.000 1.127 147 T CA 0.417 62.459 62.100 -0.096 0.000 1.107 147 T CB -0.589 68.233 68.868 -0.076 0.000 0.910 147 T HN 0.404 nan 8.240 nan 0.000 0.513 148 c N 0.713 119.245 118.600 -0.114 0.000 2.533 148 c HA 0.270 4.839 4.570 -0.000 0.000 0.272 148 c C 2.343 176.370 174.090 -0.106 0.000 1.371 148 c CA -0.238 56.029 56.329 -0.104 0.000 1.758 148 c CB -1.293 41.132 42.510 -0.141 0.000 1.972 148 c HN 0.384 nan 8.230 nan 0.000 0.522 149 M N 1.483 120.990 119.600 -0.155 0.000 2.200 149 M HA -0.094 4.386 4.480 -0.000 0.000 0.261 149 M C 2.016 178.255 176.300 -0.102 0.000 1.074 149 M CA 1.999 57.213 55.300 -0.143 0.000 1.098 149 M CB -1.805 30.669 32.600 -0.209 0.000 1.268 149 M HN 0.360 nan 8.290 nan 0.000 0.432 150 E N 0.426 120.558 120.200 -0.112 0.000 2.097 150 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 150 E C 1.961 178.540 176.600 -0.034 0.000 1.000 150 E CA 2.198 58.542 56.400 -0.093 0.000 0.804 150 E CB -0.300 29.354 29.700 -0.075 0.000 0.740 150 E HN 0.634 nan 8.360 nan 0.000 0.454 151 S N -0.583 115.122 115.700 0.009 0.000 2.413 151 S HA -0.244 4.226 4.470 -0.000 0.000 0.237 151 S C 2.015 176.714 174.600 0.165 0.000 1.044 151 S CA 1.600 59.843 58.200 0.072 0.000 1.024 151 S CB -0.756 62.467 63.200 0.038 0.000 0.829 151 S HN 0.123 nan 8.310 nan 0.000 0.475 152 V N 1.878 121.879 119.914 0.146 0.000 2.346 152 V HA -0.080 4.040 4.120 -0.000 0.000 0.244 152 V C 2.723 178.789 176.094 -0.046 0.000 1.037 152 V CA 1.824 64.153 62.300 0.048 0.000 1.029 152 V CB -0.748 31.066 31.823 -0.015 0.000 0.663 152 V HN 0.453 nan 8.190 nan 0.000 0.454 153 K N 0.819 121.128 120.400 -0.152 0.000 1.985 153 K HA -0.192 4.128 4.320 -0.000 0.000 0.210 153 K C 1.940 178.540 176.600 0.001 0.000 1.047 153 K CA 2.077 58.265 56.287 -0.165 0.000 0.932 153 K CB -0.450 31.893 32.500 -0.262 0.000 0.716 153 K HN 0.412 nan 8.250 nan 0.000 0.439 154 N N -0.378 118.322 118.700 0.001 0.000 2.513 154 N HA -0.099 4.641 4.740 -0.000 0.000 0.187 154 N C 0.931 176.467 175.510 0.042 0.000 1.056 154 N CA 1.099 54.165 53.050 0.027 0.000 0.907 154 N CB 0.037 38.534 38.487 0.016 0.000 0.954 154 N HN 0.478 nan 8.380 nan 0.000 0.445 155 G N -0.556 108.273 108.800 0.049 0.000 2.184 155 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 155 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 155 G C 0.328 175.272 174.900 0.073 0.000 0.975 155 G CA 0.844 45.977 45.100 0.056 0.000 0.642 155 G HN 0.480 nan 8.290 nan 0.000 0.536 156 T N -1.724 112.875 114.554 0.074 0.000 3.477 156 T HA 0.531 4.881 4.350 -0.000 0.000 0.347 156 T C -0.392 174.372 174.700 0.106 0.000 1.567 156 T CA -0.645 61.497 62.100 0.071 0.000 1.169 156 T CB 0.631 69.518 68.868 0.033 0.000 1.196 156 T HN 0.540 nan 8.240 nan 0.000 0.768 157 Y N 2.547 122.855 120.300 0.013 0.000 2.342 157 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 157 Y C -0.106 175.830 175.900 0.060 0.000 0.965 157 Y CA -1.169 56.952 58.100 0.034 0.000 1.159 157 Y CB 0.616 39.104 38.460 0.048 0.000 1.157 157 Y HN 0.545 nan 8.280 nan 0.000 0.486 158 D N 2.905 123.145 120.400 -0.267 0.000 2.312 158 D HA -0.025 4.615 4.640 -0.000 0.000 0.244 158 D C -1.173 175.116 176.300 -0.019 0.000 1.328 158 D CA 0.621 54.533 54.000 -0.146 0.000 0.965 158 D CB 0.327 41.003 40.800 -0.207 0.000 1.140 158 D HN 0.582 nan 8.370 nan 0.000 0.523 159 Y N -0.390 119.843 120.300 -0.112 0.000 2.634 159 Y HA 0.268 4.818 4.550 -0.000 0.000 0.300 159 Y C -2.183 173.692 175.900 -0.043 0.000 0.977 159 Y CA -1.086 56.994 58.100 -0.033 0.000 1.134 159 Y CB 0.847 39.348 38.460 0.068 0.000 1.161 159 Y HN 0.273 nan 8.280 nan 0.000 0.623 160 P HA 0.263 nan 4.420 nan 0.000 0.275 160 P C -0.581 176.593 177.300 -0.209 0.000 1.310 160 P CA 0.207 63.212 63.100 -0.159 0.000 0.904 160 P CB 0.569 32.190 31.700 -0.132 0.000 1.381 161 K N -0.297 119.890 120.400 -0.354 0.000 2.123 161 K HA 0.579 4.899 4.320 -0.000 0.000 0.248 161 K C -1.121 175.417 176.600 -0.104 0.000 0.969 161 K CA -0.714 55.406 56.287 -0.278 0.000 0.882 161 K CB 1.687 33.889 32.500 -0.497 0.000 1.080 161 K HN -0.131 nan 8.250 nan 0.000 0.441 162 Y N 0.000 120.226 120.300 -0.123 0.000 2.660 162 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 162 Y CA 0.000 58.081 58.100 -0.031 0.000 1.940 162 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 162 Y HN 0.000 nan 8.280 nan 0.000 0.758