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 1egh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 4.503 124.720 120.200 0.028 0.000 2.452 2 E HA 0.416 4.767 4.350 0.000 0.000 0.261 2 E C -1.384 175.229 176.600 0.021 0.000 0.987 2 E CA 0.389 56.803 56.400 0.024 0.000 0.926 2 E CB 0.602 30.321 29.700 0.031 0.000 0.934 2 E HN 0.610 nan 8.360 nan 0.000 0.452 3 L N 1.927 123.161 121.223 0.018 0.000 2.342 3 L HA 0.774 5.114 4.340 0.000 0.000 0.271 3 L C 0.557 177.448 176.870 0.035 0.000 1.008 3 L CA -0.665 54.185 54.840 0.018 0.000 0.818 3 L CB 2.433 44.497 42.059 0.008 0.000 1.296 3 L HN 0.777 nan 8.230 nan 0.000 0.427 4 T N -0.208 114.375 114.554 0.049 0.000 2.626 4 T HA 0.645 4.996 4.350 0.000 0.000 0.279 4 T C -0.761 173.977 174.700 0.063 0.000 0.983 4 T CA -0.145 61.990 62.100 0.059 0.000 1.059 4 T CB 1.998 70.912 68.868 0.077 0.000 1.396 4 T HN 0.786 nan 8.240 nan 0.000 0.519 5 T N -0.436 114.156 114.554 0.064 0.000 2.906 5 T HA 0.802 5.152 4.350 0.000 0.000 0.295 5 T C -0.829 173.911 174.700 0.067 0.000 1.075 5 T CA -0.917 61.220 62.100 0.063 0.000 1.005 5 T CB 1.867 70.763 68.868 0.047 0.000 1.136 5 T HN 0.872 nan 8.240 nan 0.000 0.498 6 R N 0.167 120.706 120.500 0.065 0.000 2.740 6 R HA 0.639 4.980 4.340 0.000 0.000 0.273 6 R C -1.578 174.747 176.300 0.043 0.000 0.998 6 R CA -0.594 55.539 56.100 0.054 0.000 0.900 6 R CB 2.019 32.358 30.300 0.066 0.000 1.223 6 R HN 0.696 nan 8.270 nan 0.000 0.466 7 T N 4.445 119.016 114.554 0.029 0.000 2.758 7 T HA 0.355 4.705 4.350 0.000 0.000 0.285 7 T C -0.102 174.611 174.700 0.022 0.000 0.981 7 T CA -0.606 61.507 62.100 0.022 0.000 0.965 7 T CB 0.632 69.507 68.868 0.012 0.000 0.927 7 T HN 0.321 nan 8.240 nan 0.000 0.448 8 L N 6.590 127.826 121.223 0.022 0.000 2.360 8 L HA 0.302 4.642 4.340 0.000 0.000 0.276 8 L C -1.713 175.159 176.870 0.003 0.000 1.121 8 L CA -1.968 52.883 54.840 0.019 0.000 0.845 8 L CB 0.254 42.322 42.059 0.016 0.000 1.143 8 L HN 0.317 nan 8.230 nan 0.000 0.452 9 P HA 0.026 nan 4.420 nan 0.000 0.272 9 P C 0.206 177.483 177.300 -0.040 0.000 1.230 9 P CA -0.263 62.832 63.100 -0.007 0.000 0.788 9 P CB 1.017 32.726 31.700 0.015 0.000 0.949 10 A N 2.592 125.387 122.820 -0.043 0.000 1.902 10 A HA -0.154 4.166 4.320 0.000 0.000 0.217 10 A C 1.499 179.054 177.584 -0.048 0.000 1.181 10 A CA 1.157 53.166 52.037 -0.047 0.000 0.623 10 A CB -0.650 18.323 19.000 -0.046 0.000 0.818 10 A HN 0.519 nan 8.150 nan 0.000 0.443 11 R N 1.221 121.672 120.500 -0.082 0.000 2.210 11 R HA 0.207 4.547 4.340 0.000 0.000 0.338 11 R C -0.710 175.538 176.300 -0.086 0.000 1.062 11 R CA -0.332 55.703 56.100 -0.109 0.000 0.902 11 R CB 0.411 30.605 30.300 -0.176 0.000 1.050 11 R HN 0.238 nan 8.270 nan 0.000 0.461 12 K N 2.812 123.283 120.400 0.117 0.000 2.098 12 K HA 0.166 4.486 4.320 0.000 0.000 0.261 12 K C -0.571 175.926 176.600 -0.170 0.000 0.987 12 K CA -0.615 55.594 56.287 -0.130 0.000 0.916 12 K CB 1.235 33.543 32.500 -0.320 0.000 1.039 12 K HN 0.589 nan 8.250 nan 0.000 0.455 13 H N 1.212 120.325 119.070 0.072 0.000 2.690 13 H HA 0.327 4.883 4.556 0.000 0.000 0.289 13 H C -0.311 175.077 175.328 0.101 0.000 1.089 13 H CA -0.252 55.891 56.048 0.158 0.000 1.299 13 H CB 0.192 29.989 29.762 0.058 0.000 1.405 13 H HN 0.265 nan 8.280 nan 0.000 0.463 14 I N 2.471 123.202 120.570 0.267 0.000 2.354 14 I HA 0.439 4.609 4.170 0.000 0.000 0.292 14 I C 0.122 176.374 176.117 0.226 0.000 0.989 14 I CA -0.828 60.590 61.300 0.197 0.000 1.188 14 I CB 1.493 39.606 38.000 0.188 0.000 1.342 14 I HN 0.568 nan 8.210 nan 0.000 0.457 15 A N 7.936 130.825 122.820 0.115 0.000 2.290 15 A HA 0.796 5.116 4.320 0.000 0.000 0.310 15 A C -0.638 176.968 177.584 0.036 0.000 1.202 15 A CA -0.441 51.642 52.037 0.078 0.000 0.837 15 A CB 0.477 19.461 19.000 -0.026 0.000 1.139 15 A HN 0.715 nan 8.150 nan 0.000 0.509 16 L N 3.494 124.737 121.223 0.035 0.000 2.319 16 L HA 0.588 4.928 4.340 0.000 0.000 0.281 16 L C -0.957 175.888 176.870 -0.043 0.000 1.005 16 L CA -0.677 54.152 54.840 -0.020 0.000 0.828 16 L CB 1.626 43.699 42.059 0.022 0.000 1.227 16 L HN 0.424 nan 8.230 nan 0.000 0.415 17 V N 2.048 121.918 119.914 -0.073 0.000 2.709 17 V HA 0.898 5.018 4.120 0.000 0.000 0.308 17 V C -0.337 175.840 176.094 0.138 0.000 1.062 17 V CA -0.554 61.721 62.300 -0.040 0.000 0.901 17 V CB 1.886 33.502 31.823 -0.346 0.000 1.003 17 V HN 0.823 nan 8.190 nan 0.000 0.425 18 A N 2.281 125.220 122.820 0.198 0.000 2.488 18 A HA 0.723 5.043 4.320 0.000 0.000 0.298 18 A C -0.922 176.881 177.584 0.364 0.000 1.044 18 A CA -0.582 51.618 52.037 0.272 0.000 0.693 18 A CB 0.926 20.037 19.000 0.185 0.000 1.272 18 A HN 0.964 nan 8.150 nan 0.000 0.402 19 H N 0.852 120.128 119.070 0.344 0.000 2.607 19 H HA 0.075 4.631 4.556 0.000 0.000 0.367 19 H C 0.300 175.764 175.328 0.227 0.000 1.181 19 H CA -0.568 55.660 56.048 0.299 0.000 1.402 19 H CB 1.040 30.974 29.762 0.287 0.000 1.474 19 H HN 0.777 nan 8.280 nan 0.000 0.596 20 D N 1.038 121.630 120.400 0.321 0.000 2.157 20 D HA -0.193 4.447 4.640 0.000 0.000 0.191 20 D C 1.607 177.973 176.300 0.111 0.000 1.004 20 D CA 1.734 55.837 54.000 0.171 0.000 0.854 20 D CB -0.289 40.573 40.800 0.103 0.000 0.936 20 D HN 0.606 nan 8.370 nan 0.000 0.446 21 H N -1.572 117.579 119.070 0.135 0.000 2.546 21 H HA 0.101 4.657 4.556 0.000 0.000 0.277 21 H C 1.438 176.821 175.328 0.092 0.000 1.004 21 H CA 0.554 56.657 56.048 0.092 0.000 1.231 21 H CB 0.117 29.916 29.762 0.063 0.000 1.382 21 H HN 0.165 nan 8.280 nan 0.000 0.580 22 C N -0.435 119.003 119.300 0.231 0.000 2.974 22 C HA 0.153 4.613 4.460 0.000 0.000 0.282 22 C C 2.058 177.186 174.990 0.231 0.000 1.292 22 C CA -0.499 58.639 59.018 0.200 0.000 1.710 22 C CB -0.234 27.627 27.740 0.203 0.000 2.036 22 C HN 0.503 nan 8.230 nan 0.000 0.629 23 K N 1.190 121.700 120.400 0.182 0.000 2.057 23 K HA -0.167 4.154 4.320 0.000 0.000 0.206 23 K C 2.625 179.313 176.600 0.146 0.000 1.050 23 K CA 1.953 58.334 56.287 0.157 0.000 0.935 23 K CB -0.161 32.408 32.500 0.116 0.000 0.715 23 K HN 0.576 nan 8.250 nan 0.000 0.439 24 Q N 0.929 120.801 119.800 0.120 0.000 2.124 24 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 24 Q C 1.891 177.985 176.000 0.156 0.000 0.977 24 Q CA 1.934 57.804 55.803 0.112 0.000 0.850 24 Q CB -0.638 28.147 28.738 0.079 0.000 0.901 24 Q HN 0.367 nan 8.270 nan 0.000 0.429 25 M N -0.659 119.051 119.600 0.184 0.000 2.065 25 M HA -0.091 4.390 4.480 0.000 0.000 0.259 25 M C 2.392 178.922 176.300 0.383 0.000 1.069 25 M CA 1.859 57.303 55.300 0.240 0.000 1.110 25 M CB -0.164 32.547 32.600 0.186 0.000 1.328 25 M HN 0.512 nan 8.290 nan 0.000 0.405 26 L N 0.294 121.755 121.223 0.398 0.000 2.046 26 L HA -0.226 4.114 4.340 0.000 0.000 0.208 26 L C 2.295 179.327 176.870 0.269 0.000 1.077 26 L CA 1.705 56.702 54.840 0.262 0.000 0.747 26 L CB -0.466 41.605 42.059 0.020 0.000 0.896 26 L HN 0.273 nan 8.230 nan 0.000 0.432 27 M N -1.022 118.700 119.600 0.203 0.000 2.065 27 M HA -0.209 4.271 4.480 0.000 0.000 0.259 27 M C 2.426 178.833 176.300 0.179 0.000 1.069 27 M CA 1.999 57.396 55.300 0.160 0.000 1.110 27 M CB -1.519 31.151 32.600 0.117 0.000 1.328 27 M HN 0.289 nan 8.290 nan 0.000 0.405 28 S N -0.548 115.269 115.700 0.196 0.000 2.359 28 S HA -0.211 4.259 4.470 0.000 0.000 0.224 28 S C 1.512 176.256 174.600 0.240 0.000 1.035 28 S CA 1.424 59.733 58.200 0.182 0.000 1.018 28 S CB -0.603 62.703 63.200 0.176 0.000 0.876 28 S HN 0.621 nan 8.310 nan 0.000 0.448 29 W N 2.180 123.574 121.300 0.155 0.000 2.358 29 W HA -0.143 4.517 4.660 0.000 0.000 0.303 29 W C 2.032 178.663 176.519 0.187 0.000 1.208 29 W CA 1.017 58.480 57.345 0.196 0.000 1.274 29 W CB -0.544 29.031 29.460 0.191 0.000 1.138 29 W HN 0.004 nan 8.180 nan 0.000 0.515 30 V N 0.713 120.776 119.914 0.248 0.000 2.307 30 V HA -0.297 3.823 4.120 0.000 0.000 0.245 30 V C 2.115 178.193 176.094 -0.028 0.000 1.045 30 V CA 2.407 64.740 62.300 0.054 0.000 1.024 30 V CB -0.851 31.062 31.823 0.150 0.000 0.651 30 V HN 0.176 nan 8.190 nan 0.000 0.449 31 E N -0.180 120.034 120.200 0.023 0.000 2.077 31 E HA -0.210 4.141 4.350 0.000 0.000 0.193 31 E C 2.435 178.997 176.600 -0.063 0.000 0.989 31 E CA 1.132 57.528 56.400 -0.007 0.000 0.800 31 E CB -0.169 29.542 29.700 0.019 0.000 0.746 31 E HN 0.520 nan 8.360 nan 0.000 0.452 32 R N -0.128 120.322 120.500 -0.084 0.000 2.189 32 R HA -0.051 4.289 4.340 0.000 0.000 0.223 32 R C 1.218 177.271 176.300 -0.413 0.000 1.092 32 R CA 0.837 56.812 56.100 -0.207 0.000 0.989 32 R CB -0.023 30.161 30.300 -0.193 0.000 0.876 32 R HN 0.356 nan 8.270 nan 0.000 0.457 33 H N -0.721 118.137 119.070 -0.353 0.000 2.528 33 H HA 0.082 4.638 4.556 0.000 0.000 0.282 33 H C 1.295 176.481 175.328 -0.236 0.000 1.097 33 H CA -0.167 55.656 56.048 -0.375 0.000 1.121 33 H CB 0.778 30.115 29.762 -0.709 0.000 1.590 33 H HN 0.269 nan 8.280 nan 0.000 0.553 34 Q N 1.831 121.582 119.800 -0.081 0.000 2.096 34 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 34 Q C -0.869 175.123 176.000 -0.013 0.000 0.993 34 Q CA 1.852 57.633 55.803 -0.036 0.000 0.862 34 Q CB -0.361 28.358 28.738 -0.031 0.000 0.915 34 Q HN 0.286 nan 8.270 nan 0.000 0.416 35 P HA -0.193 nan 4.420 nan 0.000 0.216 35 P C 1.169 178.484 177.300 0.025 0.000 1.154 35 P CA 1.047 64.139 63.100 -0.012 0.000 0.865 35 P CB -0.098 31.582 31.700 -0.033 0.000 0.789 36 L N -1.366 119.885 121.223 0.048 0.000 2.127 36 L HA 0.008 4.348 4.340 0.000 0.000 0.203 36 L C 2.136 179.151 176.870 0.242 0.000 1.080 36 L CA 1.532 56.456 54.840 0.140 0.000 0.768 36 L CB -1.406 40.741 42.059 0.148 0.000 0.924 36 L HN -0.137 nan 8.230 nan 0.000 0.444 37 L N -0.558 120.764 121.223 0.165 0.000 2.131 37 L HA -0.191 4.149 4.340 0.000 0.000 0.210 37 L C 2.382 179.359 176.870 0.178 0.000 1.092 37 L CA 1.167 56.131 54.840 0.207 0.000 0.759 37 L CB -0.517 41.596 42.059 0.090 0.000 0.903 37 L HN 0.350 nan 8.230 nan 0.000 0.435 38 E N -0.097 120.158 120.200 0.091 0.000 2.267 38 E HA -0.241 4.109 4.350 0.000 0.000 0.197 38 E C 1.835 178.439 176.600 0.007 0.000 0.998 38 E CA 0.806 57.230 56.400 0.040 0.000 0.830 38 E CB 0.081 29.788 29.700 0.013 0.000 0.751 38 E HN 0.569 nan 8.360 nan 0.000 0.491 39 Q N -0.652 119.142 119.800 -0.010 0.000 2.403 39 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 39 Q C 0.231 175.986 176.000 -0.409 0.000 0.932 39 Q CA 0.326 56.011 55.803 -0.197 0.000 0.945 39 Q CB 0.396 28.978 28.738 -0.259 0.000 1.045 39 Q HN 0.321 nan 8.270 nan 0.000 0.511 40 H N -0.967 118.098 119.070 -0.009 0.000 2.824 40 H HA 0.388 4.944 4.556 0.000 0.000 0.345 40 H C -0.614 174.690 175.328 -0.040 0.000 1.252 40 H CA -0.968 55.052 56.048 -0.047 0.000 1.246 40 H CB 1.583 31.330 29.762 -0.026 0.000 1.908 40 H HN -0.202 nan 8.280 nan 0.000 0.601 41 V N 2.894 122.857 119.914 0.082 0.000 2.364 41 V HA 0.212 4.332 4.120 0.000 0.000 0.272 41 V C 0.305 176.481 176.094 0.136 0.000 1.036 41 V CA -0.527 61.808 62.300 0.058 0.000 0.880 41 V CB 0.611 32.494 31.823 0.101 0.000 0.991 41 V HN 0.291 nan 8.190 nan 0.000 0.460 42 L N 5.618 126.850 121.223 0.014 0.000 2.307 42 L HA 0.625 4.965 4.340 0.000 0.000 0.282 42 L C -0.936 175.865 176.870 -0.117 0.000 1.051 42 L CA -0.524 54.350 54.840 0.057 0.000 0.804 42 L CB 1.060 43.149 42.059 0.050 0.000 1.197 42 L HN 0.509 nan 8.230 nan 0.000 0.431 43 Y N 1.130 121.460 120.300 0.049 0.000 2.545 43 Y HA 0.814 5.364 4.550 0.000 0.000 0.348 43 Y C 0.089 175.994 175.900 0.007 0.000 1.002 43 Y CA -0.744 57.371 58.100 0.024 0.000 1.039 43 Y CB 2.324 40.794 38.460 0.016 0.000 1.271 43 Y HN 0.665 nan 8.280 nan 0.000 0.467 44 A N 0.153 123.060 122.820 0.145 0.000 2.599 44 A HA 0.712 5.032 4.320 0.000 0.000 0.290 44 A C -0.682 176.930 177.584 0.045 0.000 1.101 44 A CA -0.707 51.372 52.037 0.070 0.000 0.674 44 A CB 0.578 19.609 19.000 0.051 0.000 1.277 44 A HN 0.689 nan 8.150 nan 0.000 0.419 45 T N -0.754 113.811 114.554 0.019 0.000 2.828 45 T HA 0.483 4.833 4.350 0.000 0.000 0.290 45 T C 1.607 176.323 174.700 0.026 0.000 1.019 45 T CA 0.187 62.296 62.100 0.014 0.000 1.031 45 T CB 0.806 69.679 68.868 0.009 0.000 1.001 45 T HN 1.781 nan 8.240 nan 0.000 0.531 46 G N 1.278 110.091 108.800 0.021 0.000 2.764 46 G HA2 -0.315 3.645 3.960 0.000 0.000 0.219 46 G HA3 -0.315 3.645 3.960 0.000 0.000 0.219 46 G C 1.480 176.395 174.900 0.026 0.000 1.259 46 G CA 1.802 46.914 45.100 0.019 0.000 0.793 46 G HN 0.822 nan 8.290 nan 0.000 0.633 47 T N 0.346 114.920 114.554 0.033 0.000 2.737 47 T HA -0.101 4.250 4.350 0.000 0.000 0.265 47 T C 2.534 177.262 174.700 0.046 0.000 1.038 47 T CA 1.902 64.025 62.100 0.039 0.000 1.144 47 T CB -0.813 68.083 68.868 0.047 0.000 0.866 47 T HN 0.318 nan 8.240 nan 0.000 0.434 48 T N 1.511 116.100 114.554 0.058 0.000 2.635 48 T HA -0.098 4.252 4.350 0.000 0.000 0.267 48 T C 2.324 177.052 174.700 0.046 0.000 1.040 48 T CA 1.569 63.705 62.100 0.060 0.000 1.156 48 T CB -1.080 67.826 68.868 0.064 0.000 0.863 48 T HN 0.550 nan 8.240 nan 0.000 0.430 49 G N 1.829 110.652 108.800 0.038 0.000 2.440 49 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 49 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 49 G C 1.635 176.549 174.900 0.024 0.000 1.154 49 G CA 0.740 45.858 45.100 0.030 0.000 0.767 49 G HN 0.449 nan 8.290 nan 0.000 0.552 50 N N 0.236 118.949 118.700 0.023 0.000 2.188 50 N HA -0.004 4.736 4.740 0.000 0.000 0.184 50 N C 2.346 177.870 175.510 0.022 0.000 1.018 50 N CA 0.744 53.805 53.050 0.018 0.000 0.858 50 N CB -0.129 38.368 38.487 0.016 0.000 0.989 50 N HN 0.288 nan 8.380 nan 0.000 0.426 51 L N 0.862 122.103 121.223 0.030 0.000 2.056 51 L HA -0.101 4.239 4.340 0.000 0.000 0.207 51 L C 2.292 179.183 176.870 0.036 0.000 1.078 51 L CA 0.806 55.667 54.840 0.034 0.000 0.749 51 L CB -0.363 41.722 42.059 0.043 0.000 0.901 51 L HN 0.099 nan 8.230 nan 0.000 0.433 52 I N -0.120 120.473 120.570 0.040 0.000 2.113 52 I HA -0.310 3.860 4.170 0.000 0.000 0.238 52 I C 2.860 178.995 176.117 0.030 0.000 1.070 52 I CA 1.772 63.097 61.300 0.042 0.000 1.332 52 I CB -0.316 37.713 38.000 0.049 0.000 1.044 52 I HN 0.344 nan 8.210 nan 0.000 0.402 53 S N 1.199 116.912 115.700 0.021 0.000 2.382 53 S HA -0.233 4.237 4.470 0.000 0.000 0.228 53 S C 2.423 177.030 174.600 0.011 0.000 1.027 53 S CA 1.367 59.574 58.200 0.011 0.000 0.991 53 S CB -0.900 62.301 63.200 0.003 0.000 0.823 53 S HN 0.463 nan 8.310 nan 0.000 0.469 54 R N 1.134 121.642 120.500 0.014 0.000 2.148 54 R HA 0.421 4.761 4.340 0.000 0.000 0.227 54 R C 2.483 178.792 176.300 0.014 0.000 1.103 54 R CA 1.655 57.762 56.100 0.012 0.000 0.983 54 R CB -1.618 28.690 30.300 0.014 0.000 0.874 54 R HN 0.794 nan 8.270 nan 0.000 0.451 55 A N -0.104 122.727 122.820 0.019 0.000 2.014 55 A HA 0.050 4.371 4.320 0.000 0.000 0.210 55 A C 2.336 179.930 177.584 0.017 0.000 1.188 55 A CA 1.720 53.770 52.037 0.020 0.000 0.731 55 A CB 0.048 19.066 19.000 0.029 0.000 0.858 55 A HN 0.621 nan 8.150 nan 0.000 0.464 56 T N -5.616 108.948 114.554 0.017 0.000 3.001 56 T HA 0.408 4.758 4.350 0.000 0.000 0.251 56 T C 1.446 176.150 174.700 0.007 0.000 1.040 56 T CA 1.174 63.281 62.100 0.012 0.000 0.985 56 T CB 0.321 69.199 68.868 0.017 0.000 1.011 56 T HN 1.606 nan 8.240 nan 0.000 0.509 57 G N 1.636 110.439 108.800 0.006 0.000 2.189 57 G HA2 -0.282 3.679 3.960 0.000 0.000 0.267 57 G HA3 -0.282 3.679 3.960 0.000 0.000 0.267 57 G C 0.070 174.970 174.900 -0.001 0.000 0.975 57 G CA 0.500 45.601 45.100 0.001 0.000 0.644 57 G HN 0.598 nan 8.290 nan 0.000 0.537 58 M N 0.516 120.118 119.600 0.002 0.000 2.228 58 M HA 0.167 4.647 4.480 0.000 0.000 0.326 58 M C 0.828 177.123 176.300 -0.008 0.000 1.122 58 M CA -0.208 55.093 55.300 0.001 0.000 1.161 58 M CB 0.486 33.092 32.600 0.011 0.000 1.437 58 M HN 0.272 nan 8.290 nan 0.000 0.465 59 N N 1.839 120.528 118.700 -0.018 0.000 2.408 59 N HA 0.305 5.045 4.740 0.000 0.000 0.257 59 N C -1.937 173.541 175.510 -0.052 0.000 1.064 59 N CA -0.236 52.793 53.050 -0.034 0.000 0.952 59 N CB 0.755 39.217 38.487 -0.042 0.000 1.093 59 N HN 0.309 nan 8.380 nan 0.000 0.490 60 V N 3.687 123.568 119.914 -0.054 0.000 2.487 60 V HA 0.240 4.360 4.120 0.000 0.000 0.298 60 V C -0.137 175.896 176.094 -0.102 0.000 1.028 60 V CA -1.149 61.108 62.300 -0.072 0.000 0.860 60 V CB 1.542 33.353 31.823 -0.021 0.000 0.991 60 V HN 0.644 nan 8.190 nan 0.000 0.427 61 N N 3.998 122.577 118.700 -0.202 0.000 2.421 61 N HA 0.313 5.053 4.740 0.000 0.000 0.260 61 N C 0.169 175.651 175.510 -0.045 0.000 1.173 61 N CA 0.058 52.999 53.050 -0.183 0.000 0.960 61 N CB 1.546 39.779 38.487 -0.424 0.000 1.273 61 N HN 0.856 nan 8.380 nan 0.000 0.497 62 A N 3.663 126.474 122.820 -0.015 0.000 2.366 62 A HA 0.471 4.791 4.320 0.000 0.000 0.272 62 A C 0.769 178.369 177.584 0.028 0.000 1.135 62 A CA -0.352 51.694 52.037 0.016 0.000 0.804 62 A CB 0.621 19.626 19.000 0.008 0.000 1.064 62 A HN 0.524 nan 8.150 nan 0.000 0.499 63 M N 1.667 121.290 119.600 0.037 0.000 2.634 63 M HA 0.458 4.938 4.480 0.000 0.000 0.251 63 M C 0.035 176.343 176.300 0.013 0.000 1.092 63 M CA -0.527 54.790 55.300 0.028 0.000 1.015 63 M CB -0.166 32.452 32.600 0.029 0.000 1.427 63 M HN 0.497 nan 8.290 nan 0.000 0.580 64 L N 0.539 121.765 121.223 0.004 0.000 2.472 64 L HA 0.133 4.473 4.340 0.000 0.000 0.260 64 L C 0.918 177.786 176.870 -0.004 0.000 1.209 64 L CA -0.127 54.712 54.840 -0.002 0.000 0.817 64 L CB 0.764 42.818 42.059 -0.008 0.000 1.106 64 L HN 0.691 nan 8.230 nan 0.000 0.479 65 S N 0.526 116.221 115.700 -0.009 0.000 2.573 65 S HA 0.077 4.547 4.470 0.000 0.000 0.277 65 S C 1.247 175.829 174.600 -0.030 0.000 1.346 65 S CA 0.083 58.276 58.200 -0.012 0.000 1.034 65 S CB 1.203 64.389 63.200 -0.023 0.000 0.879 65 S HN 0.752 nan 8.310 nan 0.000 0.528 66 G N 4.261 113.051 108.800 -0.016 0.000 2.491 66 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 66 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 66 G C -1.096 173.708 174.900 -0.161 0.000 1.180 66 G CA 0.910 46.004 45.100 -0.011 0.000 0.774 66 G HN 0.658 nan 8.290 nan 0.000 0.562 67 P HA -0.022 nan 4.420 nan 0.000 0.222 67 P C 1.742 178.945 177.300 -0.161 0.000 1.147 67 P CA 0.993 63.821 63.100 -0.453 0.000 0.790 67 P CB 0.059 31.495 31.700 -0.440 0.000 0.780 68 M N -2.606 116.932 119.600 -0.103 0.000 2.495 68 M HA 0.340 4.820 4.480 0.000 0.000 0.237 68 M C 1.204 177.486 176.300 -0.029 0.000 1.131 68 M CA 0.737 56.006 55.300 -0.051 0.000 1.032 68 M CB -0.545 32.032 32.600 -0.039 0.000 1.513 68 M HN 0.150 nan 8.290 nan 0.000 0.488 69 G N -0.726 108.059 108.800 -0.025 0.000 2.273 69 G HA2 -0.152 3.808 3.960 0.000 0.000 0.162 69 G HA3 -0.152 3.808 3.960 0.000 0.000 0.162 69 G C 0.988 175.883 174.900 -0.009 0.000 1.006 69 G CA -0.004 45.091 45.100 -0.008 0.000 0.704 69 G HN 0.459 nan 8.290 nan 0.000 0.487 70 G N 0.819 109.611 108.800 -0.013 0.000 2.442 70 G HA2 -0.095 3.865 3.960 0.000 0.000 0.219 70 G HA3 -0.095 3.865 3.960 0.000 0.000 0.219 70 G C 1.218 176.099 174.900 -0.030 0.000 1.141 70 G CA 1.823 46.914 45.100 -0.016 0.000 0.763 70 G HN 0.426 nan 8.290 nan 0.000 0.554 71 D N 0.368 120.760 120.400 -0.013 0.000 2.144 71 D HA -0.067 4.574 4.640 0.000 0.000 0.200 71 D C 2.661 178.936 176.300 -0.042 0.000 0.978 71 D CA 0.792 54.766 54.000 -0.044 0.000 0.833 71 D CB -0.191 40.632 40.800 0.039 0.000 0.961 71 D HN 0.412 nan 8.370 nan 0.000 0.470 72 Q N 0.096 119.887 119.800 -0.014 0.000 2.230 72 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 72 Q C 2.109 178.085 176.000 -0.039 0.000 0.963 72 Q CA 0.573 56.365 55.803 -0.018 0.000 0.866 72 Q CB 0.037 28.774 28.738 -0.002 0.000 0.931 72 Q HN 0.426 nan 8.270 nan 0.000 0.452 73 Q N -0.012 119.764 119.800 -0.041 0.000 2.046 73 Q HA -0.118 4.223 4.340 0.000 0.000 0.200 73 Q C 2.249 178.201 176.000 -0.079 0.000 0.975 73 Q CA 1.325 57.097 55.803 -0.051 0.000 0.836 73 Q CB 0.071 28.789 28.738 -0.033 0.000 0.896 73 Q HN 0.195 nan 8.270 nan 0.000 0.428 74 V N 0.443 120.304 119.914 -0.088 0.000 2.343 74 V HA -0.211 3.909 4.120 0.000 0.000 0.247 74 V C 2.238 178.257 176.094 -0.126 0.000 1.051 74 V CA 1.989 64.216 62.300 -0.123 0.000 1.036 74 V CB -1.188 30.551 31.823 -0.141 0.000 0.654 74 V HN 0.537 nan 8.190 nan 0.000 0.451 75 G N -0.370 108.373 108.800 -0.094 0.000 2.440 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 75 G C 1.772 176.615 174.900 -0.095 0.000 1.154 75 G CA 1.110 46.169 45.100 -0.069 0.000 0.767 75 G HN 0.613 nan 8.290 nan 0.000 0.552 76 A N 0.581 123.341 122.820 -0.100 0.000 1.902 76 A HA 0.084 4.404 4.320 0.000 0.000 0.217 76 A C 2.447 179.915 177.584 -0.194 0.000 1.181 76 A CA 1.290 53.251 52.037 -0.127 0.000 0.623 76 A CB -0.424 18.517 19.000 -0.099 0.000 0.818 76 A HN 0.355 nan 8.150 nan 0.000 0.443 77 L N -0.654 120.451 121.223 -0.197 0.000 2.046 77 L HA -0.198 4.142 4.340 0.000 0.000 0.208 77 L C 2.519 179.207 176.870 -0.303 0.000 1.077 77 L CA 1.321 56.007 54.840 -0.256 0.000 0.747 77 L CB -0.545 41.342 42.059 -0.286 0.000 0.896 77 L HN 0.394 nan 8.230 nan 0.000 0.432 78 I N -0.205 120.207 120.570 -0.263 0.000 2.179 78 I HA -0.309 3.861 4.170 0.000 0.000 0.242 78 I C 2.767 178.578 176.117 -0.510 0.000 1.088 78 I CA 1.742 62.880 61.300 -0.270 0.000 1.357 78 I CB -0.286 37.638 38.000 -0.127 0.000 1.051 78 I HN 0.356 nan 8.210 nan 0.000 0.409 79 S N -0.033 115.328 115.700 -0.565 0.000 2.447 79 S HA -0.148 4.322 4.470 0.000 0.000 0.233 79 S C 1.566 175.569 174.600 -0.996 0.000 1.006 79 S CA 0.929 58.496 58.200 -1.055 0.000 0.957 79 S CB -0.389 62.563 63.200 -0.412 0.000 0.773 79 S HN 0.503 nan 8.310 nan 0.000 0.507 80 E N 0.661 120.502 120.200 -0.599 0.000 2.479 80 E HA 0.304 4.654 4.350 0.000 0.000 0.193 80 E C 1.053 177.395 176.600 -0.431 0.000 1.049 80 E CA 0.151 56.272 56.400 -0.465 0.000 0.870 80 E CB -0.038 29.475 29.700 -0.312 0.000 0.944 80 E HN 0.690 nan 8.360 nan 0.000 0.492 81 G N 2.008 110.516 108.800 -0.487 0.000 2.147 81 G HA2 -0.337 3.623 3.960 0.000 0.000 0.244 81 G HA3 -0.337 3.623 3.960 0.000 0.000 0.244 81 G C 0.715 175.452 174.900 -0.272 0.000 1.005 81 G CA 0.540 45.435 45.100 -0.342 0.000 0.713 81 G HN 0.256 nan 8.290 nan 0.000 0.515 82 K N -0.837 119.372 120.400 -0.319 0.000 2.367 82 K HA 0.342 4.662 4.320 0.000 0.000 0.194 82 K C 0.592 176.938 176.600 -0.424 0.000 1.027 82 K CA 0.139 56.196 56.287 -0.385 0.000 1.075 82 K CB 0.774 33.047 32.500 -0.378 0.000 0.845 82 K HN 0.349 nan 8.250 nan 0.000 0.529 83 I N 1.363 121.755 120.570 -0.295 0.000 2.465 83 I HA 0.106 4.276 4.170 0.000 0.000 0.291 83 I C 0.032 176.104 176.117 -0.075 0.000 1.014 83 I CA -0.205 60.967 61.300 -0.213 0.000 1.093 83 I CB 1.891 39.747 38.000 -0.240 0.000 1.267 83 I HN -0.008 nan 8.210 nan 0.000 0.431 84 D N 4.030 124.440 120.400 0.017 0.000 2.423 84 D HA 0.149 4.789 4.640 0.000 0.000 0.212 84 D C 0.145 176.473 176.300 0.046 0.000 1.060 84 D CA 0.792 54.813 54.000 0.035 0.000 0.872 84 D CB 1.809 42.639 40.800 0.050 0.000 1.012 84 D HN 0.158 nan 8.370 nan 0.000 0.503 85 V N 1.559 121.507 119.914 0.055 0.000 2.808 85 V HA 0.334 4.454 4.120 0.000 0.000 0.308 85 V C -1.298 174.840 176.094 0.074 0.000 1.099 85 V CA -0.965 61.390 62.300 0.092 0.000 0.920 85 V CB 3.045 34.961 31.823 0.155 0.000 1.014 85 V HN -0.067 nan 8.190 nan 0.000 0.425 86 L N 5.795 127.061 121.223 0.072 0.000 2.349 86 L HA 0.695 5.035 4.340 0.000 0.000 0.278 86 L C -1.087 175.815 176.870 0.055 0.000 0.996 86 L CA -0.092 54.778 54.840 0.050 0.000 0.825 86 L CB 1.485 43.575 42.059 0.051 0.000 1.243 86 L HN 0.481 nan 8.230 nan 0.000 0.412 87 I N 6.479 127.046 120.570 -0.004 0.000 2.371 87 I HA 0.270 4.440 4.170 0.000 0.000 0.282 87 I C -0.840 175.257 176.117 -0.032 0.000 1.031 87 I CA -0.104 61.127 61.300 -0.116 0.000 1.180 87 I CB 0.563 38.345 38.000 -0.363 0.000 1.336 87 I HN 0.611 nan 8.210 nan 0.000 0.467 88 F N 6.537 126.465 119.950 -0.037 0.000 2.359 88 F HA 0.443 4.970 4.527 0.000 0.000 0.369 88 F C -0.518 175.448 175.800 0.277 0.000 1.084 88 F CA -0.723 57.311 58.000 0.057 0.000 1.096 88 F CB 0.773 39.827 39.000 0.090 0.000 1.335 88 F HN 0.258 nan 8.300 nan 0.000 0.457 89 F N 7.122 127.174 119.950 0.171 0.000 2.567 89 F HA 0.088 4.615 4.527 0.000 0.000 0.352 89 F C 0.308 175.991 175.800 -0.195 0.000 1.229 89 F CA -0.876 57.069 58.000 -0.092 0.000 1.228 89 F CB 0.138 39.096 39.000 -0.069 0.000 1.568 89 F HN 0.455 nan 8.300 nan 0.000 0.634 90 W N 2.425 123.428 121.300 -0.495 0.000 2.303 90 W HA 0.274 4.935 4.660 0.000 0.000 0.334 90 W C -0.584 175.814 176.519 -0.200 0.000 1.197 90 W CA -1.030 55.851 57.345 -0.773 0.000 1.262 90 W CB 0.444 29.192 29.460 -1.186 0.000 1.153 90 W HN 0.232 nan 8.180 nan 0.000 0.596 91 D N 4.119 124.718 120.400 0.332 0.000 2.352 91 D HA 0.140 4.780 4.640 0.000 0.000 0.245 91 D C -1.267 175.026 176.300 -0.012 0.000 1.224 91 D CA -2.238 51.826 54.000 0.107 0.000 0.879 91 D CB 1.318 42.261 40.800 0.238 0.000 1.057 91 D HN 0.115 nan 8.370 nan 0.000 0.491 92 P HA 0.068 nan 4.420 nan 0.000 0.249 92 P C 0.665 177.892 177.300 -0.120 0.000 1.229 92 P CA 0.244 63.131 63.100 -0.355 0.000 0.788 92 P CB 0.356 31.657 31.700 -0.666 0.000 1.072 93 L N -1.188 119.968 121.223 -0.111 0.000 3.168 93 L HA 0.365 4.706 4.340 0.000 0.000 0.277 93 L C 0.010 176.820 176.870 -0.099 0.000 1.245 93 L CA 0.032 54.812 54.840 -0.098 0.000 1.035 93 L CB 0.012 41.996 42.059 -0.126 0.000 1.399 93 L HN -0.121 nan 8.230 nan 0.000 0.580 94 N N 0.706 119.372 118.700 -0.056 0.000 2.371 94 N HA 0.430 5.170 4.740 0.000 0.000 0.280 94 N C -0.941 174.566 175.510 -0.004 0.000 1.084 94 N CA -0.266 52.745 53.050 -0.066 0.000 0.892 94 N CB 2.666 41.069 38.487 -0.141 0.000 1.653 94 N HN -0.044 nan 8.380 nan 0.000 0.480 95 A N 1.367 124.181 122.820 -0.010 0.000 2.362 95 A HA 0.524 4.844 4.320 0.000 0.000 0.276 95 A C 0.362 177.936 177.584 -0.017 0.000 1.153 95 A CA -0.434 51.602 52.037 -0.001 0.000 0.813 95 A CB 0.001 19.001 19.000 0.000 0.000 1.081 95 A HN 0.386 nan 8.150 nan 0.000 0.507 96 V N 1.600 121.484 119.914 -0.050 0.000 2.547 96 V HA 0.532 4.652 4.120 0.000 0.000 0.299 96 V C -1.607 174.482 176.094 -0.009 0.000 1.040 96 V CA -1.655 60.601 62.300 -0.072 0.000 0.913 96 V CB 1.274 32.905 31.823 -0.320 0.000 0.992 96 V HN 0.713 nan 8.190 nan 0.000 0.449 97 P HA -0.156 nan 4.420 nan 0.000 0.218 97 P C 0.740 178.132 177.300 0.153 0.000 1.149 97 P CA 1.551 64.721 63.100 0.116 0.000 0.817 97 P CB -0.207 31.565 31.700 0.120 0.000 0.785 98 H N -1.222 117.854 119.070 0.011 0.000 2.640 98 H HA 0.249 4.805 4.556 0.000 0.000 0.312 98 H C 0.740 176.095 175.328 0.045 0.000 1.110 98 H CA -0.396 55.670 56.048 0.031 0.000 1.098 98 H CB -0.890 28.900 29.762 0.047 0.000 1.485 98 H HN 0.039 nan 8.280 nan 0.000 0.526 99 D N 2.234 122.573 120.400 -0.101 0.000 2.123 99 D HA -0.107 4.533 4.640 0.000 0.000 0.196 99 D C -0.495 175.762 176.300 -0.071 0.000 0.992 99 D CA 0.948 54.876 54.000 -0.121 0.000 0.833 99 D CB -0.356 40.395 40.800 -0.081 0.000 0.954 99 D HN 0.309 nan 8.370 nan 0.000 0.455 100 P HA -0.095 nan 4.420 nan 0.000 0.217 100 P C 0.645 177.949 177.300 0.008 0.000 1.150 100 P CA 1.361 64.455 63.100 -0.010 0.000 0.832 100 P CB -0.039 31.667 31.700 0.010 0.000 0.787 101 D N -0.358 120.071 120.400 0.049 0.000 2.117 101 D HA -0.113 4.528 4.640 0.000 0.000 0.197 101 D C 2.074 178.422 176.300 0.081 0.000 0.987 101 D CA 0.843 54.893 54.000 0.084 0.000 0.829 101 D CB -0.950 39.954 40.800 0.174 0.000 0.961 101 D HN -0.041 nan 8.370 nan 0.000 0.460 102 V N 0.498 120.452 119.914 0.066 0.000 2.255 102 V HA -0.258 3.862 4.120 0.000 0.000 0.247 102 V C 2.173 178.255 176.094 -0.020 0.000 1.051 102 V CA 1.627 63.990 62.300 0.105 0.000 1.018 102 V CB -0.352 31.450 31.823 -0.034 0.000 0.641 102 V HN 0.060 nan 8.190 nan 0.000 0.445 103 K N 0.494 120.827 120.400 -0.111 0.000 2.097 103 K HA -0.012 4.309 4.320 0.000 0.000 0.206 103 K C 2.160 178.727 176.600 -0.056 0.000 1.049 103 K CA 1.447 57.654 56.287 -0.134 0.000 0.933 103 K CB -0.875 31.549 32.500 -0.127 0.000 0.717 103 K HN 0.477 nan 8.250 nan 0.000 0.442 104 A N 0.452 123.262 122.820 -0.017 0.000 1.898 104 A HA -0.116 4.204 4.320 0.000 0.000 0.216 104 A C 2.048 179.644 177.584 0.019 0.000 1.181 104 A CA 1.271 53.310 52.037 0.003 0.000 0.620 104 A CB -0.569 18.440 19.000 0.014 0.000 0.819 104 A HN 0.249 nan 8.150 nan 0.000 0.442 105 L N -0.194 121.049 121.223 0.034 0.000 2.017 105 L HA -0.061 4.279 4.340 0.000 0.000 0.208 105 L C 2.200 179.109 176.870 0.064 0.000 1.073 105 L CA 1.683 56.545 54.840 0.038 0.000 0.745 105 L CB -0.598 41.471 42.059 0.015 0.000 0.894 105 L HN 0.382 nan 8.230 nan 0.000 0.432 106 L N -0.754 120.513 121.223 0.073 0.000 2.141 106 L HA -0.157 4.183 4.340 0.000 0.000 0.209 106 L C 2.772 179.656 176.870 0.022 0.000 1.094 106 L CA 1.164 56.036 54.840 0.053 0.000 0.763 106 L CB -0.533 41.502 42.059 -0.038 0.000 0.908 106 L HN 0.316 nan 8.230 nan 0.000 0.437 107 R N 0.455 120.957 120.500 0.003 0.000 2.075 107 R HA -0.131 4.209 4.340 0.000 0.000 0.232 107 R C 2.303 178.609 176.300 0.011 0.000 1.126 107 R CA 1.216 57.312 56.100 -0.007 0.000 0.963 107 R CB -0.090 30.200 30.300 -0.017 0.000 0.858 107 R HN 0.334 nan 8.270 nan 0.000 0.435 108 L N 0.109 121.363 121.223 0.051 0.000 2.109 108 L HA -0.075 4.265 4.340 0.000 0.000 0.207 108 L C 2.563 179.536 176.870 0.173 0.000 1.086 108 L CA 1.144 56.059 54.840 0.126 0.000 0.760 108 L CB -0.444 41.709 42.059 0.156 0.000 0.910 108 L HN 0.315 nan 8.230 nan 0.000 0.437 109 A N -0.703 122.189 122.820 0.119 0.000 1.972 109 A HA -0.182 4.139 4.320 0.000 0.000 0.219 109 A C 2.270 179.911 177.584 0.095 0.000 1.169 109 A CA 2.193 54.302 52.037 0.121 0.000 0.635 109 A CB -0.670 18.388 19.000 0.097 0.000 0.810 109 A HN 0.385 nan 8.150 nan 0.000 0.446 110 T N -0.638 113.945 114.554 0.048 0.000 2.770 110 T HA -0.069 4.281 4.350 0.000 0.000 0.263 110 T C 1.892 176.567 174.700 -0.041 0.000 1.039 110 T CA 1.385 63.490 62.100 0.009 0.000 1.142 110 T CB -0.359 68.503 68.868 -0.009 0.000 0.868 110 T HN 0.140 nan 8.240 nan 0.000 0.435 111 V N -0.103 119.751 119.914 -0.101 0.000 2.332 111 V HA -0.158 3.962 4.120 0.000 0.000 0.248 111 V C 1.768 177.613 176.094 -0.416 0.000 1.055 111 V CA 1.386 63.511 62.300 -0.293 0.000 1.038 111 V CB -0.611 30.959 31.823 -0.420 0.000 0.651 111 V HN 0.635 nan 8.190 nan 0.000 0.450 112 W N -0.566 120.713 121.300 -0.035 0.000 3.345 112 W HA 0.257 4.917 4.660 0.000 0.000 0.282 112 W C 1.177 177.686 176.519 -0.016 0.000 1.302 112 W CA 0.162 57.486 57.345 -0.035 0.000 1.724 112 W CB -0.428 29.003 29.460 -0.049 0.000 1.104 112 W HN 0.349 nan 8.180 nan 0.000 0.694 113 N N 1.542 120.308 118.700 0.109 0.000 2.705 113 N HA -0.224 4.516 4.740 0.000 0.000 0.255 113 N C -0.637 174.940 175.510 0.111 0.000 1.008 113 N CA 1.158 54.260 53.050 0.086 0.000 0.742 113 N CB -1.433 37.089 38.487 0.059 0.000 0.906 113 N HN 0.396 nan 8.380 nan 0.000 0.541 114 I N -2.972 117.669 120.570 0.118 0.000 2.648 114 I HA 0.735 4.905 4.170 0.000 0.000 0.304 114 I C -2.076 174.099 176.117 0.097 0.000 1.009 114 I CA -2.529 58.833 61.300 0.104 0.000 1.114 114 I CB 1.600 39.657 38.000 0.094 0.000 1.293 114 I HN -0.156 nan 8.210 nan 0.000 0.449 115 P HA 0.158 nan 4.420 nan 0.000 0.263 115 P C -0.972 176.392 177.300 0.107 0.000 1.195 115 P CA 0.028 63.197 63.100 0.114 0.000 0.762 115 P CB 0.669 32.460 31.700 0.152 0.000 0.799 116 V N 2.629 122.602 119.914 0.097 0.000 2.638 116 V HA 0.746 4.866 4.120 0.000 0.000 0.306 116 V C -0.132 176.018 176.094 0.093 0.000 1.052 116 V CA -0.899 61.462 62.300 0.101 0.000 0.885 116 V CB 1.950 33.838 31.823 0.108 0.000 0.999 116 V HN 0.601 nan 8.190 nan 0.000 0.424 117 A N 2.198 125.076 122.820 0.095 0.000 2.330 117 A HA 0.726 5.046 4.320 0.000 0.000 0.313 117 A C 0.481 178.162 177.584 0.162 0.000 1.124 117 A CA 0.097 52.183 52.037 0.082 0.000 0.774 117 A CB 1.548 20.560 19.000 0.021 0.000 1.198 117 A HN 1.039 nan 8.150 nan 0.000 0.465 118 T N -1.375 113.249 114.554 0.116 0.000 3.044 118 T HA 0.271 4.621 4.350 0.000 0.000 0.260 118 T C 0.179 174.780 174.700 -0.165 0.000 1.019 118 T CA 0.237 62.405 62.100 0.113 0.000 0.921 118 T CB -0.643 68.326 68.868 0.168 0.000 1.053 118 T HN 0.842 nan 8.240 nan 0.000 0.533 119 N N -0.891 117.659 118.700 -0.250 0.000 2.825 119 N HA 0.370 5.110 4.740 0.000 0.000 0.253 119 N C 0.481 175.664 175.510 -0.544 0.000 1.426 119 N CA -0.908 51.766 53.050 -0.626 0.000 0.851 119 N CB 1.134 39.363 38.487 -0.430 0.000 1.470 119 N HN -0.185 nan 8.380 nan 0.000 0.517 120 V N 0.152 119.671 119.914 -0.659 0.000 2.332 120 V HA -0.209 3.911 4.120 0.000 0.000 0.248 120 V C 2.460 178.515 176.094 -0.065 0.000 1.055 120 V CA 2.713 64.837 62.300 -0.294 0.000 1.038 120 V CB -1.402 30.325 31.823 -0.160 0.000 0.651 120 V HN 0.872 nan 8.190 nan 0.000 0.450 121 A N -0.082 122.700 122.820 -0.064 0.000 1.883 121 A HA -0.255 4.065 4.320 0.000 0.000 0.217 121 A C 2.400 180.041 177.584 0.095 0.000 1.186 121 A CA 2.683 54.751 52.037 0.053 0.000 0.624 121 A CB -1.034 17.943 19.000 -0.038 0.000 0.822 121 A HN 0.523 nan 8.150 nan 0.000 0.444 122 T N 0.149 114.686 114.554 -0.029 0.000 2.821 122 T HA 0.072 4.422 4.350 0.000 0.000 0.267 122 T C 2.199 176.944 174.700 0.074 0.000 1.046 122 T CA 1.342 63.441 62.100 -0.001 0.000 1.139 122 T CB -0.404 68.439 68.868 -0.042 0.000 0.871 122 T HN 0.598 nan 8.240 nan 0.000 0.454 123 A N 2.125 124.945 122.820 -0.000 0.000 1.877 123 A HA -0.158 4.162 4.320 0.000 0.000 0.216 123 A C 2.144 179.822 177.584 0.157 0.000 1.186 123 A CA 1.715 53.698 52.037 -0.090 0.000 0.620 123 A CB -0.699 17.932 19.000 -0.616 0.000 0.822 123 A HN 0.311 nan 8.150 nan 0.000 0.443 124 D N -0.949 119.616 120.400 0.274 0.000 2.117 124 D HA -0.119 4.521 4.640 0.000 0.000 0.197 124 D C 1.588 178.000 176.300 0.187 0.000 0.987 124 D CA 1.093 55.279 54.000 0.310 0.000 0.829 124 D CB -0.426 40.571 40.800 0.328 0.000 0.961 124 D HN 0.422 nan 8.370 nan 0.000 0.460 125 F N 0.682 120.660 119.950 0.047 0.000 2.171 125 F HA -0.057 4.470 4.527 0.000 0.000 0.300 125 F C 2.381 178.183 175.800 0.004 0.000 1.090 125 F CA 0.597 58.611 58.000 0.023 0.000 1.293 125 F CB -0.276 38.733 39.000 0.016 0.000 1.013 125 F HN -0.039 nan 8.300 nan 0.000 0.486 126 I N -0.656 120.015 120.570 0.169 0.000 2.233 126 I HA -0.276 3.894 4.170 0.000 0.000 0.243 126 I C 2.445 178.479 176.117 -0.139 0.000 1.093 126 I CA 1.199 62.544 61.300 0.075 0.000 1.380 126 I CB -0.316 37.735 38.000 0.086 0.000 1.067 126 I HN 0.035 nan 8.210 nan 0.000 0.413 127 I N 0.302 120.684 120.570 -0.312 0.000 2.756 127 I HA -0.273 3.897 4.170 0.000 0.000 0.262 127 I C 1.929 177.815 176.117 -0.384 0.000 1.225 127 I CA 1.345 62.177 61.300 -0.780 0.000 1.472 127 I CB 0.020 37.695 38.000 -0.542 0.000 1.094 127 I HN 0.352 nan 8.210 nan 0.000 0.454 128 Q N -0.542 119.168 119.800 -0.150 0.000 2.392 128 Q HA 0.087 4.427 4.340 0.000 0.000 0.203 128 Q C 0.832 176.810 176.000 -0.036 0.000 0.917 128 Q CA -0.178 55.580 55.803 -0.076 0.000 0.939 128 Q CB 0.508 29.185 28.738 -0.102 0.000 1.063 128 Q HN 0.244 nan 8.270 nan 0.000 0.516 129 S N 1.512 117.212 115.700 -0.001 0.000 2.549 129 S HA 0.047 4.517 4.470 0.000 0.000 0.283 129 S C -1.379 173.282 174.600 0.101 0.000 1.320 129 S CA -1.413 56.816 58.200 0.049 0.000 1.058 129 S CB 0.687 63.947 63.200 0.100 0.000 0.882 129 S HN 0.097 nan 8.310 nan 0.000 0.498 130 P HA -0.174 nan 4.420 nan 0.000 0.216 130 P C 0.348 177.791 177.300 0.239 0.000 1.157 130 P CA 1.683 64.833 63.100 0.083 0.000 0.880 130 P CB -0.269 31.413 31.700 -0.031 0.000 0.791 131 H N -2.622 116.526 119.070 0.130 0.000 2.607 131 H HA 0.084 4.640 4.556 0.000 0.000 0.288 131 H C 1.431 176.853 175.328 0.157 0.000 1.058 131 H CA -0.551 55.569 56.048 0.121 0.000 1.178 131 H CB -0.574 29.242 29.762 0.091 0.000 1.340 131 H HN 0.082 nan 8.280 nan 0.000 0.591 132 F N 1.448 121.498 119.950 0.167 0.000 2.259 132 F HA -0.071 4.456 4.527 0.000 0.000 0.298 132 F C 1.351 177.237 175.800 0.144 0.000 1.088 132 F CA 0.912 58.980 58.000 0.115 0.000 1.358 132 F CB 0.261 39.309 39.000 0.080 0.000 1.040 132 F HN 0.099 nan 8.300 nan 0.000 0.505 133 N N 0.493 119.315 118.700 0.204 0.000 2.235 133 N HA 0.048 4.788 4.740 0.000 0.000 0.209 133 N C -0.760 174.787 175.510 0.062 0.000 1.122 133 N CA 0.219 53.353 53.050 0.140 0.000 0.845 133 N CB 0.084 38.688 38.487 0.194 0.000 1.004 133 N HN 0.263 nan 8.380 nan 0.000 0.499 134 D N 0.100 120.528 120.400 0.047 0.000 2.414 134 D HA 0.414 5.054 4.640 0.000 0.000 0.241 134 D C -0.255 176.017 176.300 -0.047 0.000 1.008 134 D CA -0.592 53.398 54.000 -0.016 0.000 1.001 134 D CB 1.452 42.206 40.800 -0.076 0.000 1.277 134 D HN -0.036 nan 8.370 nan 0.000 0.538 135 A N 0.550 123.328 122.820 -0.070 0.000 2.354 135 A HA 0.516 4.836 4.320 0.000 0.000 0.281 135 A C -0.326 177.214 177.584 -0.073 0.000 1.174 135 A CA -0.313 51.691 52.037 -0.055 0.000 0.828 135 A CB 0.087 19.060 19.000 -0.045 0.000 1.099 135 A HN 0.268 nan 8.150 nan 0.000 0.516 136 V N 2.984 122.879 119.914 -0.031 0.000 2.628 136 V HA 0.331 4.451 4.120 0.000 0.000 0.306 136 V C -0.694 175.411 176.094 0.019 0.000 1.045 136 V CA -0.842 61.455 62.300 -0.005 0.000 0.905 136 V CB 2.030 33.888 31.823 0.058 0.000 0.997 136 V HN 0.855 nan 8.190 nan 0.000 0.436 137 D N 3.589 124.005 120.400 0.027 0.000 2.198 137 D HA 0.612 5.252 4.640 0.000 0.000 0.245 137 D C -0.247 176.085 176.300 0.054 0.000 1.079 137 D CA 0.070 54.092 54.000 0.036 0.000 0.854 137 D CB 1.432 42.250 40.800 0.030 0.000 1.148 137 D HN 0.624 nan 8.370 nan 0.000 0.456 138 I N -1.187 119.418 120.570 0.059 0.000 2.646 138 I HA 0.455 4.625 4.170 0.000 0.000 0.299 138 I C -1.110 175.047 176.117 0.067 0.000 1.036 138 I CA -1.127 60.213 61.300 0.067 0.000 1.074 138 I CB 1.636 39.683 38.000 0.079 0.000 1.258 138 I HN -0.090 nan 8.210 nan 0.000 0.430 139 L N 5.808 127.066 121.223 0.059 0.000 2.349 139 L HA 0.549 4.889 4.340 0.000 0.000 0.275 139 L C -0.018 176.888 176.870 0.059 0.000 1.115 139 L CA -0.166 54.704 54.840 0.051 0.000 0.820 139 L CB 0.932 43.010 42.059 0.032 0.000 1.135 139 L HN 0.711 nan 8.230 nan 0.000 0.445 140 I N 1.554 122.166 120.570 0.071 0.000 2.865 140 I HA 0.604 4.774 4.170 0.000 0.000 0.302 140 I C -2.681 173.448 176.117 0.020 0.000 1.140 140 I CA -2.323 59.028 61.300 0.086 0.000 1.021 140 I CB 2.445 40.601 38.000 0.261 0.000 1.233 140 I HN 0.330 nan 8.210 nan 0.000 0.427 141 P HA 0.000 nan 4.420 nan 0.000 0.268 141 P C -0.962 176.355 177.300 0.027 0.000 1.205 141 P CA 0.220 63.234 63.100 -0.145 0.000 0.771 141 P CB 0.551 32.011 31.700 -0.400 0.000 0.858 142 D N 2.013 122.449 120.400 0.061 0.000 2.422 142 D HA -0.010 4.630 4.640 0.000 0.000 0.227 142 D C 0.870 177.277 176.300 0.179 0.000 1.190 142 D CA -0.388 53.688 54.000 0.128 0.000 0.905 142 D CB -0.393 40.459 40.800 0.087 0.000 1.034 142 D HN 0.267 nan 8.370 nan 0.000 0.507 143 Y N 3.682 124.068 120.300 0.143 0.000 2.145 143 Y HA -0.275 4.275 4.550 0.000 0.000 0.286 143 Y C 2.426 178.458 175.900 0.219 0.000 1.145 143 Y CA 2.955 61.169 58.100 0.191 0.000 1.148 143 Y CB -0.469 38.137 38.460 0.243 0.000 0.981 143 Y HN 0.492 nan 8.280 nan 0.000 0.507 144 Q N 0.312 120.189 119.800 0.128 0.000 2.077 144 Q HA -0.266 4.074 4.340 0.000 0.000 0.206 144 Q C 2.395 178.370 176.000 -0.042 0.000 0.989 144 Q CA 3.231 59.047 55.803 0.021 0.000 0.853 144 Q CB -1.588 27.199 28.738 0.083 0.000 0.907 144 Q HN 0.651 nan 8.270 nan 0.000 0.418 145 R N -0.553 119.954 120.500 0.012 0.000 2.096 145 R HA -0.081 4.260 4.340 0.000 0.000 0.235 145 R C 2.165 178.450 176.300 -0.026 0.000 1.127 145 R CA 1.885 57.984 56.100 -0.002 0.000 0.968 145 R CB -1.586 28.730 30.300 0.027 0.000 0.861 145 R HN 0.931 nan 8.270 nan 0.000 0.440 146 Y N 0.443 120.654 120.300 -0.149 0.000 2.145 146 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 146 Y C 2.124 177.882 175.900 -0.237 0.000 1.145 146 Y CA 1.884 59.881 58.100 -0.171 0.000 1.148 146 Y CB -0.314 38.054 38.460 -0.154 0.000 0.981 146 Y HN 0.195 nan 8.280 nan 0.000 0.507 147 L N 0.990 121.988 121.223 -0.374 0.000 2.056 147 L HA -0.013 4.327 4.340 0.000 0.000 0.207 147 L C 2.516 179.216 176.870 -0.284 0.000 1.078 147 L CA 2.044 56.624 54.840 -0.433 0.000 0.749 147 L CB -1.377 40.405 42.059 -0.462 0.000 0.901 147 L HN 0.310 nan 8.230 nan 0.000 0.433 148 A N -0.956 121.746 122.820 -0.197 0.000 1.978 148 A HA -0.254 4.066 4.320 0.000 0.000 0.220 148 A C 1.963 179.464 177.584 -0.139 0.000 1.170 148 A CA 2.058 54.018 52.037 -0.127 0.000 0.636 148 A CB -0.797 18.154 19.000 -0.081 0.000 0.810 148 A HN 0.526 nan 8.150 nan 0.000 0.448 149 D N -0.929 119.359 120.400 -0.185 0.000 2.183 149 D HA -0.041 4.599 4.640 0.000 0.000 0.203 149 D C 2.234 178.415 176.300 -0.199 0.000 0.969 149 D CA 0.669 54.565 54.000 -0.174 0.000 0.842 149 D CB -0.135 40.557 40.800 -0.180 0.000 0.957 149 D HN 0.358 nan 8.370 nan 0.000 0.484 150 R N -0.038 120.292 120.500 -0.284 0.000 2.153 150 R HA 0.084 4.424 4.340 0.000 0.000 0.218 150 R C 1.132 177.344 176.300 -0.147 0.000 1.072 150 R CA 0.443 56.396 56.100 -0.244 0.000 0.990 150 R CB -0.079 30.023 30.300 -0.329 0.000 0.889 150 R HN 0.261 nan 8.270 nan 0.000 0.452 151 L N 1.522 122.667 121.223 -0.130 0.000 2.928 151 L HA 0.203 4.543 4.340 0.000 0.000 0.236 151 L C 0.828 177.657 176.870 -0.067 0.000 1.290 151 L CA -0.265 54.526 54.840 -0.082 0.000 1.099 151 L CB -0.193 41.825 42.059 -0.068 0.000 1.437 151 L HN 0.023 nan 8.230 nan 0.000 0.493 152 K N 0.000 120.356 120.400 -0.073 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 152 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543