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 1mvl_1_A DATA FIRST_RESID 19 DATA SEQUENCE KPRVLLAASG SVAAIKFGNL CHCFTEWAEV RAVVTKSSLH FLDKLSLPQE DATA SEQUENCE VTLYTDEDEW SSWNKIGDPV LHIELRRWAD VLVIAPLSAN TLGKIAGGLC DATA SEQUENCE DNLLTCIIRA WDYTKPLFVA PAMNTLMWNN PFTERHLLSL DELGITLIPP DATA SEQUENCE IKXXXXXXXX XNGAMAEPSL IYSTVRLFWE SQ 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.416 176.600 -0.307 0.000 0.988 19 K CA 0.000 56.180 56.287 -0.179 0.000 0.838 19 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 20 P HA 0.049 nan 4.420 nan 0.000 0.266 20 P C -1.065 175.815 177.300 -0.701 0.000 1.195 20 P CA -0.069 62.570 63.100 -0.768 0.000 0.768 20 P CB 0.562 31.377 31.700 -1.475 0.000 0.838 21 R N 1.533 121.606 120.500 -0.711 0.000 2.198 21 R HA 0.428 4.768 4.340 -0.000 0.000 0.339 21 R C -0.543 175.387 176.300 -0.616 0.000 1.020 21 R CA -0.672 54.912 56.100 -0.860 0.000 0.864 21 R CB 0.906 30.197 30.300 -1.682 0.000 1.105 21 R HN 0.273 nan 8.270 nan 0.000 0.463 22 V N 5.212 124.975 119.914 -0.252 0.000 2.384 22 V HA 0.246 4.365 4.120 -0.000 0.000 0.287 22 V C -0.571 175.618 176.094 0.158 0.000 1.020 22 V CA -0.874 61.376 62.300 -0.083 0.000 0.850 22 V CB 1.632 33.374 31.823 -0.136 0.000 0.987 22 V HN 0.481 nan 8.190 nan 0.000 0.436 23 L N 6.868 128.212 121.223 0.201 0.000 2.257 23 L HA 0.548 4.888 4.340 -0.000 0.000 0.290 23 L C -0.505 176.406 176.870 0.069 0.000 1.044 23 L CA 0.271 55.252 54.840 0.235 0.000 0.810 23 L CB 0.824 43.064 42.059 0.302 0.000 1.193 23 L HN 0.503 nan 8.230 nan 0.000 0.425 24 L N 5.098 126.360 121.223 0.066 0.000 2.317 24 L HA 0.853 5.193 4.340 -0.000 0.000 0.281 24 L C -0.133 176.929 176.870 0.321 0.000 1.024 24 L CA -0.572 54.322 54.840 0.091 0.000 0.810 24 L CB 1.626 43.633 42.059 -0.086 0.000 1.240 24 L HN 0.743 nan 8.230 nan 0.000 0.427 25 A N 2.516 125.495 122.820 0.265 0.000 2.435 25 A HA 0.932 5.252 4.320 -0.000 0.000 0.304 25 A C -1.005 176.496 177.584 -0.140 0.000 1.064 25 A CA -0.506 51.565 52.037 0.056 0.000 0.727 25 A CB 1.889 20.884 19.000 -0.008 0.000 1.284 25 A HN 0.738 nan 8.150 nan 0.000 0.415 26 A N 1.035 123.551 122.820 -0.507 0.000 2.355 26 A HA 0.841 5.161 4.320 -0.000 0.000 0.317 26 A C 0.151 177.592 177.584 -0.239 0.000 1.094 26 A CA 0.140 51.874 52.037 -0.505 0.000 0.764 26 A CB 1.072 19.465 19.000 -1.012 0.000 1.230 26 A HN 1.989 nan 8.150 nan 0.000 0.448 27 S N 0.638 116.271 115.700 -0.110 0.000 2.759 27 S HA 0.691 5.161 4.470 -0.000 0.000 0.310 27 S C 0.700 175.318 174.600 0.029 0.000 1.123 27 S CA -0.122 58.056 58.200 -0.035 0.000 0.959 27 S CB 1.067 64.257 63.200 -0.016 0.000 1.172 27 S HN 1.660 nan 8.310 nan 0.000 0.539 28 G N 0.882 109.736 108.800 0.090 0.000 3.100 28 G HA2 0.377 4.337 3.960 -0.000 0.000 0.246 28 G HA3 0.377 4.337 3.960 -0.000 0.000 0.246 28 G C -0.214 174.743 174.900 0.095 0.000 0.898 28 G CA -0.280 44.950 45.100 0.216 0.000 1.934 28 G HN 0.526 nan 8.290 nan 0.000 0.600 29 S N -1.021 114.623 115.700 -0.094 0.000 2.578 29 S HA 0.310 4.780 4.470 -0.000 0.000 0.301 29 S C 1.557 175.694 174.600 -0.772 0.000 1.091 29 S CA -0.325 57.677 58.200 -0.329 0.000 1.032 29 S CB 1.986 65.096 63.200 -0.151 0.000 1.064 29 S HN 0.450 nan 8.310 nan 0.000 0.508 30 V N 0.359 119.723 119.914 -0.916 0.000 2.568 30 V HA -0.098 4.022 4.120 -0.000 0.000 0.253 30 V C 2.022 177.930 176.094 -0.310 0.000 1.072 30 V CA 1.886 63.654 62.300 -0.886 0.000 1.084 30 V CB -1.556 30.003 31.823 -0.441 0.000 0.676 30 V HN 0.901 nan 8.190 nan 0.000 0.469 31 A N 0.578 123.282 122.820 -0.194 0.000 2.186 31 A HA 0.175 4.495 4.320 -0.000 0.000 0.219 31 A C 2.346 179.949 177.584 0.030 0.000 1.159 31 A CA 1.613 53.620 52.037 -0.049 0.000 0.680 31 A CB -0.854 18.128 19.000 -0.029 0.000 0.787 31 A HN 1.057 nan 8.150 nan 0.000 0.467 32 A N -0.263 122.572 122.820 0.024 0.000 2.178 32 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 32 A C 1.900 179.600 177.584 0.195 0.000 1.157 32 A CA 1.101 53.211 52.037 0.121 0.000 0.689 32 A CB -0.577 18.496 19.000 0.121 0.000 0.787 32 A HN 0.631 nan 8.150 nan 0.000 0.465 33 I N -1.159 119.512 120.570 0.168 0.000 2.700 33 I HA -0.185 3.984 4.170 -0.000 0.000 0.261 33 I C 1.591 177.802 176.117 0.156 0.000 1.219 33 I CA 1.283 62.685 61.300 0.170 0.000 1.463 33 I CB -0.039 38.046 38.000 0.142 0.000 1.092 33 I HN 0.245 nan 8.210 nan 0.000 0.452 34 K N -0.447 120.045 120.400 0.154 0.000 2.404 34 K HA -0.014 4.305 4.320 -0.000 0.000 0.194 34 K C 1.498 178.210 176.600 0.186 0.000 1.023 34 K CA 0.129 56.499 56.287 0.139 0.000 1.094 34 K CB 0.097 32.659 32.500 0.103 0.000 0.841 34 K HN 0.187 nan 8.250 nan 0.000 0.523 35 F N 1.625 121.614 119.950 0.066 0.000 2.171 35 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 35 F C 2.024 177.860 175.800 0.059 0.000 1.090 35 F CA 1.635 59.671 58.000 0.060 0.000 1.293 35 F CB -0.464 38.568 39.000 0.052 0.000 1.013 35 F HN 0.034 nan 8.300 nan 0.000 0.486 36 G N 0.219 109.081 108.800 0.104 0.000 2.446 36 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.217 36 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.217 36 G C 1.711 176.621 174.900 0.017 0.000 1.168 36 G CA 0.920 46.020 45.100 0.000 0.000 0.771 36 G HN 0.456 nan 8.290 nan 0.000 0.551 37 N N 0.458 119.217 118.700 0.099 0.000 2.120 37 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 37 N C 2.310 177.857 175.510 0.060 0.000 1.024 37 N CA 1.421 54.547 53.050 0.126 0.000 0.852 37 N CB -0.180 38.353 38.487 0.076 0.000 1.003 37 N HN 0.265 nan 8.380 nan 0.000 0.424 38 L N 1.475 122.695 121.223 -0.004 0.000 2.042 38 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 38 L C 2.626 179.499 176.870 0.006 0.000 1.076 38 L CA 1.617 56.468 54.840 0.019 0.000 0.749 38 L CB -0.951 41.104 42.059 -0.006 0.000 0.893 38 L HN 0.231 nan 8.230 nan 0.000 0.432 39 C N -0.750 118.394 119.300 -0.259 0.000 2.432 39 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 39 C C 2.638 177.570 174.990 -0.095 0.000 1.249 39 C CA 0.741 59.602 59.018 -0.262 0.000 1.725 39 C CB -1.439 26.027 27.740 -0.458 0.000 2.028 39 C HN 0.617 nan 8.230 nan 0.000 0.477 40 H N -0.470 118.559 119.070 -0.068 0.000 2.387 40 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 40 H C 2.313 177.577 175.328 -0.107 0.000 1.099 40 H CA 1.883 57.893 56.048 -0.063 0.000 1.315 40 H CB -0.574 29.149 29.762 -0.065 0.000 1.380 40 H HN 0.506 nan 8.280 nan 0.000 0.513 41 C N 0.024 119.304 119.300 -0.032 0.000 2.419 41 C HA -0.134 4.326 4.460 -0.000 0.000 0.281 41 C C 2.660 177.244 174.990 -0.676 0.000 1.336 41 C CA 0.623 59.404 59.018 -0.394 0.000 1.770 41 C CB -1.526 25.961 27.740 -0.422 0.000 1.929 41 C HN 0.359 nan 8.230 nan 0.000 0.509 42 F N 1.048 120.850 119.950 -0.246 0.000 2.656 42 F HA -0.020 4.506 4.527 -0.000 0.000 0.291 42 F C 2.626 178.460 175.800 0.057 0.000 1.122 42 F CA 1.274 59.275 58.000 0.001 0.000 1.427 42 F CB -0.722 38.347 39.000 0.115 0.000 1.125 42 F HN 0.223 nan 8.300 nan 0.000 0.583 43 T N -2.158 112.486 114.554 0.149 0.000 2.737 43 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 43 T C 1.711 176.466 174.700 0.092 0.000 1.040 43 T CA 1.477 63.632 62.100 0.092 0.000 1.142 43 T CB -0.249 68.640 68.868 0.035 0.000 0.861 43 T HN 0.139 nan 8.240 nan 0.000 0.456 44 E N 0.104 120.363 120.200 0.099 0.000 2.046 44 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 44 E C 1.723 178.433 176.600 0.183 0.000 0.982 44 E CA 1.000 57.467 56.400 0.112 0.000 0.800 44 E CB -0.517 29.238 29.700 0.092 0.000 0.756 44 E HN 0.800 nan 8.360 nan 0.000 0.449 45 W N 1.679 123.019 121.300 0.065 0.000 2.418 45 W HA 0.098 4.758 4.660 -0.000 0.000 0.292 45 W C 0.585 177.156 176.519 0.087 0.000 1.213 45 W CA 1.302 58.709 57.345 0.104 0.000 1.283 45 W CB 0.161 29.738 29.460 0.194 0.000 1.119 45 W HN -0.060 nan 8.180 nan 0.000 0.542 46 A N 0.139 122.874 122.820 -0.142 0.000 2.486 46 A HA 0.483 4.803 4.320 -0.000 0.000 0.289 46 A C -1.096 176.409 177.584 -0.132 0.000 1.176 46 A CA -0.753 51.043 52.037 -0.402 0.000 0.757 46 A CB 0.980 19.657 19.000 -0.539 0.000 1.337 46 A HN 0.108 nan 8.150 nan 0.000 0.423 47 E N 0.357 120.475 120.200 -0.137 0.000 2.200 47 E HA 0.515 4.865 4.350 -0.000 0.000 0.283 47 E C -1.386 175.304 176.600 0.150 0.000 1.015 47 E CA -0.277 56.149 56.400 0.044 0.000 0.819 47 E CB 0.967 30.730 29.700 0.104 0.000 1.081 47 E HN 0.368 nan 8.360 nan 0.000 0.397 48 V N 5.403 125.410 119.914 0.154 0.000 2.555 48 V HA 0.505 4.625 4.120 -0.000 0.000 0.302 48 V C -0.085 176.081 176.094 0.121 0.000 1.038 48 V CA -0.687 61.699 62.300 0.143 0.000 0.887 48 V CB 1.731 33.575 31.823 0.034 0.000 0.991 48 V HN 0.690 nan 8.190 nan 0.000 0.434 49 R N 2.189 122.766 120.500 0.129 0.000 2.686 49 R HA 0.845 5.184 4.340 -0.000 0.000 0.283 49 R C -0.829 175.549 176.300 0.129 0.000 0.978 49 R CA -0.540 55.589 56.100 0.050 0.000 0.897 49 R CB 2.386 32.573 30.300 -0.189 0.000 1.192 49 R HN 0.828 nan 8.270 nan 0.000 0.457 50 A N 2.069 125.002 122.820 0.189 0.000 2.350 50 A HA 0.706 5.025 4.320 -0.000 0.000 0.324 50 A C -0.947 176.803 177.584 0.276 0.000 1.118 50 A CA -0.619 51.589 52.037 0.284 0.000 0.783 50 A CB 1.569 20.793 19.000 0.372 0.000 1.236 50 A HN 0.389 nan 8.150 nan 0.000 0.457 51 V N 2.507 122.538 119.914 0.196 0.000 2.588 51 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 51 V C -0.267 175.801 176.094 -0.044 0.000 1.042 51 V CA -0.417 61.938 62.300 0.092 0.000 0.877 51 V CB 1.563 33.413 31.823 0.045 0.000 0.996 51 V HN 1.134 nan 8.190 nan 0.000 0.425 52 V N 1.522 121.403 119.914 -0.057 0.000 2.914 52 V HA 0.899 5.019 4.120 -0.000 0.000 0.314 52 V C 0.048 176.096 176.094 -0.077 0.000 1.084 52 V CA -0.488 61.728 62.300 -0.140 0.000 0.963 52 V CB 1.916 33.645 31.823 -0.157 0.000 1.025 52 V HN 0.901 nan 8.190 nan 0.000 0.432 53 T N -0.586 113.920 114.554 -0.079 0.000 2.881 53 T HA 0.383 4.732 4.350 -0.000 0.000 0.278 53 T C 0.852 175.527 174.700 -0.041 0.000 0.982 53 T CA 0.044 62.120 62.100 -0.041 0.000 0.989 53 T CB 1.569 70.423 68.868 -0.023 0.000 1.058 53 T HN 0.940 nan 8.240 nan 0.000 0.529 54 K N 0.337 120.719 120.400 -0.030 0.000 2.032 54 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 54 K C 2.400 178.946 176.600 -0.090 0.000 1.048 54 K CA 1.566 57.817 56.287 -0.060 0.000 0.927 54 K CB -0.535 31.942 32.500 -0.039 0.000 0.712 54 K HN 0.594 nan 8.250 nan 0.000 0.441 55 S N 0.577 116.277 115.700 0.001 0.000 2.399 55 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 55 S C 1.902 176.578 174.600 0.126 0.000 1.022 55 S CA 1.483 59.749 58.200 0.110 0.000 0.983 55 S CB -0.248 63.069 63.200 0.195 0.000 0.803 55 S HN 0.569 nan 8.310 nan 0.000 0.480 56 S N 1.997 117.747 115.700 0.083 0.000 2.423 56 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 56 S C 1.646 176.270 174.600 0.040 0.000 1.014 56 S CA 0.634 58.913 58.200 0.132 0.000 0.965 56 S CB -0.690 62.499 63.200 -0.019 0.000 0.785 56 S HN 0.473 nan 8.310 nan 0.000 0.495 57 L N 0.725 121.888 121.223 -0.099 0.000 2.456 57 L HA -0.041 4.299 4.340 -0.000 0.000 0.224 57 L C 2.619 179.339 176.870 -0.251 0.000 1.148 57 L CA 0.895 55.639 54.840 -0.159 0.000 0.825 57 L CB -0.740 41.205 42.059 -0.191 0.000 0.937 57 L HN 0.409 nan 8.230 nan 0.000 0.450 58 H N -0.777 118.082 119.070 -0.352 0.000 2.462 58 H HA -0.035 4.521 4.556 -0.000 0.000 0.292 58 H C 1.586 176.485 175.328 -0.714 0.000 1.049 58 H CA 1.387 57.048 56.048 -0.645 0.000 1.334 58 H CB 0.222 29.324 29.762 -1.100 0.000 1.404 58 H HN 0.354 nan 8.280 nan 0.000 0.544 59 F N -0.677 119.341 119.950 0.114 0.000 2.724 59 F HA 0.179 4.706 4.527 -0.000 0.000 0.306 59 F C 0.922 176.757 175.800 0.057 0.000 1.100 59 F CA -0.167 57.878 58.000 0.076 0.000 1.255 59 F CB 0.852 39.891 39.000 0.065 0.000 1.072 59 F HN -0.078 nan 8.300 nan 0.000 0.589 60 L N 1.859 123.183 121.223 0.169 0.000 2.307 60 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 60 L C -1.007 175.915 176.870 0.087 0.000 1.051 60 L CA -0.033 54.889 54.840 0.137 0.000 0.804 60 L CB 1.168 43.289 42.059 0.103 0.000 1.197 60 L HN -0.026 nan 8.230 nan 0.000 0.431 61 D N 4.281 124.740 120.400 0.099 0.000 2.349 61 D HA 0.166 4.806 4.640 -0.000 0.000 0.232 61 D C 0.788 177.132 176.300 0.074 0.000 1.071 61 D CA -0.249 53.792 54.000 0.069 0.000 0.832 61 D CB 1.382 42.223 40.800 0.067 0.000 1.086 61 D HN 0.542 nan 8.370 nan 0.000 0.504 62 K N 2.599 123.029 120.400 0.050 0.000 2.211 62 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 62 K C 1.675 178.299 176.600 0.041 0.000 1.047 62 K CA 0.799 57.113 56.287 0.046 0.000 0.935 62 K CB 0.200 32.710 32.500 0.018 0.000 0.728 62 K HN 0.520 nan 8.250 nan 0.000 0.452 63 L N 1.065 122.312 121.223 0.039 0.000 2.551 63 L HA -0.090 4.250 4.340 -0.000 0.000 0.228 63 L C 2.200 179.107 176.870 0.062 0.000 1.153 63 L CA 0.683 55.546 54.840 0.040 0.000 0.851 63 L CB -0.364 41.714 42.059 0.032 0.000 0.959 63 L HN 0.198 nan 8.230 nan 0.000 0.451 64 S N -1.008 114.738 115.700 0.077 0.000 2.562 64 S HA 0.118 4.588 4.470 -0.000 0.000 0.221 64 S C 0.798 175.468 174.600 0.117 0.000 0.975 64 S CA -0.223 58.043 58.200 0.109 0.000 0.918 64 S CB -0.196 63.072 63.200 0.112 0.000 0.772 64 S HN 0.225 nan 8.310 nan 0.000 0.531 65 L N 1.821 123.069 121.223 0.043 0.000 2.439 65 L HA 0.430 4.770 4.340 -0.000 0.000 0.261 65 L C -2.356 174.413 176.870 -0.169 0.000 1.153 65 L CA -2.529 52.259 54.840 -0.087 0.000 0.808 65 L CB 0.227 42.257 42.059 -0.048 0.000 1.126 65 L HN -0.012 nan 8.230 nan 0.000 0.460 66 P HA 0.000 nan 4.420 nan 0.000 0.268 66 P C 0.011 177.240 177.300 -0.120 0.000 1.205 66 P CA -0.210 62.673 63.100 -0.361 0.000 0.771 66 P CB 0.485 31.923 31.700 -0.437 0.000 0.858 67 Q N 2.315 122.097 119.800 -0.030 0.000 2.170 67 Q HA -0.207 4.132 4.340 -0.000 0.000 0.203 67 Q C 1.591 177.568 176.000 -0.039 0.000 0.976 67 Q CA 1.648 57.438 55.803 -0.022 0.000 0.858 67 Q CB -0.190 28.550 28.738 0.002 0.000 0.907 67 Q HN 0.695 nan 8.270 nan 0.000 0.433 68 E N 0.124 120.301 120.200 -0.038 0.000 2.478 68 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 68 E C 0.064 176.633 176.600 -0.051 0.000 1.046 68 E CA 0.121 56.500 56.400 -0.035 0.000 0.870 68 E CB 0.185 29.876 29.700 -0.015 0.000 0.818 68 E HN -0.064 nan 8.360 nan 0.000 0.527 69 V N 2.564 122.433 119.914 -0.075 0.000 2.408 69 V HA 0.088 4.208 4.120 -0.000 0.000 0.267 69 V C 0.180 176.212 176.094 -0.103 0.000 1.047 69 V CA -0.327 61.926 62.300 -0.079 0.000 0.937 69 V CB 1.231 32.995 31.823 -0.098 0.000 0.999 69 V HN 0.138 nan 8.190 nan 0.000 0.472 70 T N 6.756 121.227 114.554 -0.138 0.000 2.851 70 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 70 T C -0.286 174.225 174.700 -0.315 0.000 0.977 70 T CA 0.007 61.935 62.100 -0.286 0.000 1.126 70 T CB 0.742 69.358 68.868 -0.421 0.000 0.916 70 T HN 0.405 nan 8.240 nan 0.000 0.529 71 L N 5.072 126.097 121.223 -0.329 0.000 2.287 71 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 71 L C -1.519 175.174 176.870 -0.295 0.000 1.022 71 L CA -0.575 54.159 54.840 -0.178 0.000 0.814 71 L CB 0.363 42.385 42.059 -0.063 0.000 1.217 71 L HN 0.557 nan 8.230 nan 0.000 0.420 72 Y N 2.815 123.098 120.300 -0.030 0.000 2.377 72 Y HA 0.695 5.245 4.550 -0.000 0.000 0.339 72 Y C 0.760 176.640 175.900 -0.033 0.000 1.011 72 Y CA -0.446 57.630 58.100 -0.041 0.000 1.093 72 Y CB 1.976 40.400 38.460 -0.060 0.000 1.201 72 Y HN 0.715 nan 8.280 nan 0.000 0.455 73 T N -2.929 111.698 114.554 0.121 0.000 2.883 73 T HA 0.276 4.626 4.350 -0.000 0.000 0.284 73 T C 0.424 175.162 174.700 0.064 0.000 1.041 73 T CA -0.777 61.360 62.100 0.062 0.000 1.007 73 T CB 1.414 70.300 68.868 0.031 0.000 1.220 73 T HN 0.441 nan 8.240 nan 0.000 0.552 74 D N 0.184 120.614 120.400 0.050 0.000 2.123 74 D HA -0.104 4.536 4.640 -0.000 0.000 0.196 74 D C 1.779 178.145 176.300 0.110 0.000 0.992 74 D CA 1.482 55.519 54.000 0.061 0.000 0.833 74 D CB -0.243 40.604 40.800 0.078 0.000 0.954 74 D HN 0.767 nan 8.370 nan 0.000 0.455 75 E N 1.217 121.505 120.200 0.145 0.000 2.160 75 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 75 E C 1.282 177.995 176.600 0.188 0.000 0.991 75 E CA 1.063 57.601 56.400 0.230 0.000 0.810 75 E CB -0.181 29.612 29.700 0.154 0.000 0.742 75 E HN 0.173 nan 8.360 nan 0.000 0.466 76 D N 0.479 120.945 120.400 0.109 0.000 2.265 76 D HA -0.158 4.482 4.640 -0.000 0.000 0.208 76 D C 1.492 177.800 176.300 0.013 0.000 0.977 76 D CA 0.740 54.800 54.000 0.099 0.000 0.871 76 D CB 0.006 40.910 40.800 0.174 0.000 0.925 76 D HN 0.391 nan 8.370 nan 0.000 0.485 77 E N -0.161 119.958 120.200 -0.136 0.000 2.118 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 77 E C 1.811 178.136 176.600 -0.458 0.000 0.992 77 E CA 0.799 56.956 56.400 -0.405 0.000 0.804 77 E CB -0.233 29.040 29.700 -0.712 0.000 0.741 77 E HN 0.570 nan 8.360 nan 0.000 0.458 78 W N 0.352 121.724 121.300 0.119 0.000 3.139 78 W HA 0.077 4.737 4.660 0.000 0.000 0.260 78 W C 2.343 178.938 176.519 0.127 0.000 1.312 78 W CA -0.075 57.360 57.345 0.150 0.000 1.606 78 W CB 0.170 29.700 29.460 0.116 0.000 1.118 78 W HN -0.104 nan 8.180 nan 0.000 0.675 79 S N -0.519 115.313 115.700 0.220 0.000 2.425 79 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 79 S C 1.925 176.591 174.600 0.110 0.000 1.024 79 S CA 1.312 59.601 58.200 0.148 0.000 0.951 79 S CB -0.288 62.975 63.200 0.106 0.000 0.796 79 S HN 0.231 nan 8.310 nan 0.000 0.498 80 S N -0.659 115.100 115.700 0.099 0.000 2.406 80 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 80 S C 0.037 174.711 174.600 0.124 0.000 1.030 80 S CA 0.144 58.389 58.200 0.076 0.000 0.958 80 S CB -0.004 63.217 63.200 0.035 0.000 0.811 80 S HN 0.616 nan 8.310 nan 0.000 0.489 81 W N 1.436 122.720 121.300 -0.027 0.000 2.573 81 W HA 0.590 5.250 4.660 -0.000 0.000 0.326 81 W C 0.511 177.101 176.519 0.120 0.000 1.049 81 W CA -0.672 56.676 57.345 0.006 0.000 1.220 81 W CB 1.278 30.696 29.460 -0.071 0.000 1.373 81 W HN 0.084 nan 8.180 nan 0.000 0.507 82 N N 2.328 120.741 118.700 -0.477 0.000 2.249 82 N HA 0.085 4.825 4.740 -0.000 0.000 0.239 82 N C -0.584 174.384 175.510 -0.903 0.000 1.185 82 N CA 0.478 53.318 53.050 -0.351 0.000 0.825 82 N CB 0.581 38.963 38.487 -0.175 0.000 1.372 82 N HN 0.225 nan 8.380 nan 0.000 0.472 83 K N 0.900 120.443 120.400 -1.428 0.000 2.522 83 K HA 0.348 4.668 4.320 -0.000 0.000 0.275 83 K C -0.471 175.545 176.600 -0.973 0.000 1.006 83 K CA -0.706 54.960 56.287 -1.036 0.000 0.890 83 K CB 1.809 34.050 32.500 -0.432 0.000 1.475 83 K HN -0.083 nan 8.250 nan 0.000 0.441 84 I N 1.273 121.715 120.570 -0.213 0.000 2.880 84 I HA -0.059 4.111 4.170 -0.000 0.000 0.296 84 I C 1.608 177.725 176.117 0.001 0.000 1.220 84 I CA 1.737 63.119 61.300 0.137 0.000 1.435 84 I CB -0.845 37.244 38.000 0.150 0.000 1.339 84 I HN 0.996 nan 8.210 nan 0.000 0.583 85 G N 4.821 113.692 108.800 0.119 0.000 2.317 85 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.227 85 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.227 85 G C 0.205 175.119 174.900 0.023 0.000 1.042 85 G CA -0.076 45.052 45.100 0.048 0.000 0.623 85 G HN 0.553 nan 8.290 nan 0.000 0.509 86 D N 3.073 123.416 120.400 -0.096 0.000 2.378 86 D HA 0.425 5.064 4.640 -0.000 0.000 0.238 86 D C -1.619 174.769 176.300 0.146 0.000 1.180 86 D CA -0.442 53.496 54.000 -0.104 0.000 0.895 86 D CB 0.588 41.139 40.800 -0.415 0.000 1.192 86 D HN 0.316 nan 8.370 nan 0.000 0.438 87 P HA 0.064 nan 4.420 nan 0.000 0.276 87 P C -0.662 176.711 177.300 0.121 0.000 1.230 87 P CA -0.319 62.830 63.100 0.082 0.000 0.776 87 P CB 0.747 32.457 31.700 0.016 0.000 0.888 88 V N 5.353 125.258 119.914 -0.015 0.000 2.383 88 V HA 0.005 4.125 4.120 -0.000 0.000 0.275 88 V C 1.902 177.828 176.094 -0.280 0.000 1.036 88 V CA -0.298 61.882 62.300 -0.199 0.000 0.889 88 V CB 0.830 32.402 31.823 -0.419 0.000 0.985 88 V HN 0.517 nan 8.190 nan 0.000 0.459 89 L N 5.839 126.925 121.223 -0.228 0.000 2.013 89 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 89 L C 2.589 179.329 176.870 -0.216 0.000 1.073 89 L CA 2.425 57.139 54.840 -0.210 0.000 0.753 89 L CB -0.782 41.175 42.059 -0.171 0.000 0.890 89 L HN 0.928 nan 8.230 nan 0.000 0.432 90 H N -1.584 117.387 119.070 -0.165 0.000 2.421 90 H HA -0.108 4.448 4.556 0.000 0.000 0.298 90 H C 2.047 177.331 175.328 -0.074 0.000 1.087 90 H CA 1.515 57.491 56.048 -0.120 0.000 1.330 90 H CB -0.380 29.318 29.762 -0.107 0.000 1.388 90 H HN 0.340 nan 8.280 nan 0.000 0.526 91 I N 1.736 122.060 120.570 -0.410 0.000 2.286 91 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 91 I C 2.321 178.373 176.117 -0.107 0.000 1.104 91 I CA 0.785 61.959 61.300 -0.211 0.000 1.397 91 I CB -0.655 37.178 38.000 -0.278 0.000 1.072 91 I HN 0.199 nan 8.210 nan 0.000 0.417 92 E N 0.853 120.977 120.200 -0.128 0.000 2.106 92 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 92 E C 2.432 179.024 176.600 -0.014 0.000 0.984 92 E CA 0.879 57.239 56.400 -0.066 0.000 0.806 92 E CB -0.281 29.362 29.700 -0.095 0.000 0.750 92 E HN 0.466 nan 8.360 nan 0.000 0.458 93 L N 0.472 121.654 121.223 -0.068 0.000 2.109 93 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 93 L C 2.768 179.748 176.870 0.184 0.000 1.086 93 L CA 0.737 55.576 54.840 -0.002 0.000 0.760 93 L CB -0.373 41.595 42.059 -0.152 0.000 0.910 93 L HN 0.043 nan 8.230 nan 0.000 0.437 94 R N 0.910 121.484 120.500 0.122 0.000 2.096 94 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 94 R C 2.336 178.613 176.300 -0.038 0.000 1.127 94 R CA 1.487 57.645 56.100 0.097 0.000 0.968 94 R CB -0.085 30.246 30.300 0.051 0.000 0.861 94 R HN 0.339 nan 8.270 nan 0.000 0.440 95 R N -1.214 119.284 120.500 -0.003 0.000 2.073 95 R HA -0.152 4.188 4.340 -0.000 0.000 0.229 95 R C 2.043 178.367 176.300 0.040 0.000 1.120 95 R CA 1.575 57.660 56.100 -0.025 0.000 0.967 95 R CB -0.473 29.821 30.300 -0.009 0.000 0.862 95 R HN 0.317 nan 8.270 nan 0.000 0.436 96 W N 1.948 123.208 121.300 -0.067 0.000 2.358 96 W HA -0.002 4.658 4.660 0.000 0.000 0.303 96 W C 0.406 176.908 176.519 -0.028 0.000 1.208 96 W CA 0.964 58.282 57.345 -0.045 0.000 1.274 96 W CB -0.069 29.362 29.460 -0.048 0.000 1.138 96 W HN -0.026 nan 8.180 nan 0.000 0.515 97 A N 1.487 124.395 122.820 0.145 0.000 2.477 97 A HA 0.037 4.357 4.320 -0.000 0.000 0.246 97 A C 0.850 178.353 177.584 -0.134 0.000 1.078 97 A CA 0.533 52.541 52.037 -0.048 0.000 0.770 97 A CB 0.132 19.353 19.000 0.369 0.000 1.011 97 A HN 0.375 nan 8.150 nan 0.000 0.494 98 D N 0.132 120.398 120.400 -0.223 0.000 2.301 98 D HA 0.139 4.779 4.640 -0.000 0.000 0.206 98 D C 0.257 176.656 176.300 0.165 0.000 0.979 98 D CA 1.254 55.219 54.000 -0.058 0.000 0.874 98 D CB 0.765 41.404 40.800 -0.268 0.000 0.968 98 D HN 0.366 nan 8.370 nan 0.000 0.510 99 V N 0.616 120.624 119.914 0.157 0.000 3.048 99 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 99 V C -2.187 174.075 176.094 0.279 0.000 1.214 99 V CA -0.972 61.529 62.300 0.335 0.000 0.984 99 V CB 2.619 34.639 31.823 0.328 0.000 1.054 99 V HN -0.099 nan 8.190 nan 0.000 0.430 100 L N 6.333 127.672 121.223 0.194 0.000 2.341 100 L HA 0.892 5.232 4.340 -0.000 0.000 0.278 100 L C -1.227 175.645 176.870 0.003 0.000 1.005 100 L CA -0.142 54.673 54.840 -0.041 0.000 0.818 100 L CB 1.918 43.642 42.059 -0.558 0.000 1.259 100 L HN 0.549 nan 8.230 nan 0.000 0.418 101 V N 6.524 126.444 119.914 0.010 0.000 2.483 101 V HA 0.489 4.609 4.120 -0.000 0.000 0.297 101 V C -0.146 175.974 176.094 0.042 0.000 1.027 101 V CA -0.411 61.922 62.300 0.055 0.000 0.855 101 V CB 1.632 33.439 31.823 -0.026 0.000 0.995 101 V HN 0.625 nan 8.190 nan 0.000 0.424 102 I N 4.306 124.908 120.570 0.053 0.000 2.330 102 I HA 0.770 4.940 4.170 -0.000 0.000 0.286 102 I C 0.182 176.353 176.117 0.090 0.000 1.025 102 I CA -0.347 60.981 61.300 0.047 0.000 1.197 102 I CB 1.435 39.436 38.000 0.001 0.000 1.358 102 I HN 0.706 nan 8.210 nan 0.000 0.467 103 A N 8.799 131.699 122.820 0.133 0.000 2.604 103 A HA 0.610 4.930 4.320 -0.000 0.000 0.285 103 A C -2.896 174.813 177.584 0.208 0.000 1.095 103 A CA -1.083 51.048 52.037 0.156 0.000 0.842 103 A CB 1.061 20.167 19.000 0.177 0.000 1.385 103 A HN 0.370 nan 8.150 nan 0.000 0.404 104 P HA 0.429 nan 4.420 nan 0.000 0.278 104 P C -0.732 176.587 177.300 0.031 0.000 1.238 104 P CA -0.346 62.787 63.100 0.054 0.000 0.794 104 P CB 1.590 33.301 31.700 0.019 0.000 0.955 105 L N 2.824 124.075 121.223 0.047 0.000 2.280 105 L HA 0.359 4.699 4.340 -0.000 0.000 0.287 105 L C 0.279 177.182 176.870 0.054 0.000 1.023 105 L CA -0.230 54.637 54.840 0.045 0.000 0.819 105 L CB 0.665 42.764 42.059 0.066 0.000 1.212 105 L HN 0.470 nan 8.230 nan 0.000 0.420 106 S N 3.749 119.472 115.700 0.039 0.000 2.632 106 S HA 0.605 5.074 4.470 -0.000 0.000 0.267 106 S C 1.314 175.954 174.600 0.067 0.000 1.276 106 S CA -0.146 58.082 58.200 0.046 0.000 0.998 106 S CB 1.282 64.503 63.200 0.036 0.000 0.953 106 S HN 0.908 nan 8.310 nan 0.000 0.547 107 A N 1.350 124.217 122.820 0.079 0.000 1.933 107 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 107 A C 2.061 179.687 177.584 0.070 0.000 1.175 107 A CA 1.934 54.029 52.037 0.096 0.000 0.628 107 A CB -1.440 17.616 19.000 0.093 0.000 0.814 107 A HN 0.919 nan 8.150 nan 0.000 0.444 108 N N -0.572 118.153 118.700 0.042 0.000 2.106 108 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 108 N C 1.642 177.148 175.510 -0.007 0.000 1.029 108 N CA 2.255 55.314 53.050 0.015 0.000 0.848 108 N CB -0.437 38.060 38.487 0.017 0.000 1.007 108 N HN 0.323 nan 8.380 nan 0.000 0.423 109 T N 0.703 115.259 114.554 0.002 0.000 2.867 109 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 109 T C 1.724 176.406 174.700 -0.030 0.000 1.057 109 T CA 0.806 62.896 62.100 -0.017 0.000 1.136 109 T CB -0.313 68.548 68.868 -0.011 0.000 0.874 109 T HN 0.210 nan 8.240 nan 0.000 0.466 110 L N 1.704 122.926 121.223 -0.001 0.000 2.012 110 L HA 0.063 4.403 4.340 -0.000 0.000 0.210 110 L C 2.468 179.260 176.870 -0.131 0.000 1.073 110 L CA 2.190 57.029 54.840 -0.001 0.000 0.748 110 L CB -1.229 40.885 42.059 0.092 0.000 0.891 110 L HN 0.247 nan 8.230 nan 0.000 0.431 111 G N -0.730 107.978 108.800 -0.153 0.000 2.408 111 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 111 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 111 G C 1.615 176.327 174.900 -0.314 0.000 1.150 111 G CA 0.710 45.552 45.100 -0.431 0.000 0.776 111 G HN 0.447 nan 8.290 nan 0.000 0.542 112 K N -0.032 120.273 120.400 -0.159 0.000 2.097 112 K HA 0.077 4.397 4.320 -0.000 0.000 0.205 112 K C 2.412 178.948 176.600 -0.106 0.000 1.050 112 K CA 0.669 56.888 56.287 -0.114 0.000 0.938 112 K CB -0.189 32.268 32.500 -0.071 0.000 0.718 112 K HN 0.339 nan 8.250 nan 0.000 0.442 113 I N 1.296 121.805 120.570 -0.102 0.000 2.179 113 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 113 I C 2.523 178.589 176.117 -0.086 0.000 1.088 113 I CA 1.147 62.407 61.300 -0.066 0.000 1.357 113 I CB -0.410 37.562 38.000 -0.046 0.000 1.051 113 I HN 0.107 nan 8.210 nan 0.000 0.409 114 A N 0.626 123.343 122.820 -0.172 0.000 2.019 114 A HA -0.082 4.238 4.320 -0.000 0.000 0.219 114 A C 2.266 179.773 177.584 -0.129 0.000 1.164 114 A CA 1.711 53.644 52.037 -0.173 0.000 0.644 114 A CB -1.098 17.692 19.000 -0.349 0.000 0.805 114 A HN 0.495 nan 8.150 nan 0.000 0.449 115 G N -1.863 106.851 108.800 -0.144 0.000 2.985 115 G HA2 0.352 4.312 3.960 -0.000 0.000 0.209 115 G HA3 0.352 4.312 3.960 -0.000 0.000 0.209 115 G C 1.140 176.012 174.900 -0.047 0.000 1.165 115 G CA 0.486 45.535 45.100 -0.084 0.000 0.776 115 G HN 1.565 nan 8.290 nan 0.000 0.541 116 G N -0.257 108.520 108.800 -0.038 0.000 2.198 116 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 116 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 116 G C 0.314 175.203 174.900 -0.019 0.000 1.025 116 G CA 0.441 45.535 45.100 -0.010 0.000 0.769 116 G HN 0.500 nan 8.290 nan 0.000 0.507 117 L N -0.624 120.578 121.223 -0.036 0.000 2.421 117 L HA 0.691 5.031 4.340 -0.000 0.000 0.263 117 L C 1.014 177.856 176.870 -0.047 0.000 1.122 117 L CA -0.537 54.279 54.840 -0.040 0.000 0.804 117 L CB 1.644 43.675 42.059 -0.046 0.000 1.150 117 L HN 0.621 nan 8.230 nan 0.000 0.457 118 C N -0.644 118.623 119.300 -0.055 0.000 2.982 118 C HA 0.423 4.882 4.460 -0.000 0.000 0.372 118 C C -0.224 174.720 174.990 -0.076 0.000 1.061 118 C CA -0.877 58.093 59.018 -0.080 0.000 1.309 118 C CB 0.259 27.928 27.740 -0.118 0.000 1.766 118 C HN 0.898 nan 8.230 nan 0.000 0.504 119 D N 1.334 121.699 120.400 -0.058 0.000 2.540 119 D HA 0.190 4.830 4.640 -0.000 0.000 0.229 119 D C 0.137 176.423 176.300 -0.024 0.000 1.250 119 D CA 0.176 54.156 54.000 -0.033 0.000 0.817 119 D CB 0.063 40.853 40.800 -0.016 0.000 1.060 119 D HN 0.742 nan 8.370 nan 0.000 0.508 120 N N -0.732 117.937 118.700 -0.051 0.000 2.934 120 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 120 N C 0.314 175.778 175.510 -0.077 0.000 1.466 120 N CA -0.889 52.139 53.050 -0.038 0.000 0.858 120 N CB 0.871 39.348 38.487 -0.017 0.000 1.459 120 N HN -0.120 nan 8.380 nan 0.000 0.532 121 L N 0.019 121.209 121.223 -0.055 0.000 2.013 121 L HA -0.010 4.330 4.340 -0.000 0.000 0.212 121 L C 1.811 178.646 176.870 -0.058 0.000 1.073 121 L CA 1.733 56.538 54.840 -0.059 0.000 0.753 121 L CB -1.039 41.004 42.059 -0.027 0.000 0.890 121 L HN 0.711 nan 8.230 nan 0.000 0.432 122 L N -0.511 120.684 121.223 -0.047 0.000 1.989 122 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 122 L C 2.643 179.478 176.870 -0.058 0.000 1.071 122 L CA 2.701 57.513 54.840 -0.046 0.000 0.749 122 L CB -1.371 40.659 42.059 -0.048 0.000 0.890 122 L HN 0.650 nan 8.230 nan 0.000 0.431 123 T N -4.308 110.205 114.554 -0.068 0.000 2.962 123 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 123 T C 2.009 176.649 174.700 -0.100 0.000 1.088 123 T CA 1.195 63.253 62.100 -0.071 0.000 1.127 123 T CB -1.486 67.345 68.868 -0.063 0.000 0.883 123 T HN 0.444 nan 8.240 nan 0.000 0.493 124 C N 0.699 119.894 119.300 -0.175 0.000 2.466 124 C HA 0.230 4.690 4.460 -0.000 0.000 0.278 124 C C 2.717 177.592 174.990 -0.192 0.000 1.288 124 C CA -0.020 58.786 59.018 -0.352 0.000 1.722 124 C CB -1.216 26.055 27.740 -0.783 0.000 2.017 124 C HN 0.586 nan 8.230 nan 0.000 0.488 125 I N 0.890 121.435 120.570 -0.042 0.000 2.163 125 I HA -0.226 3.944 4.170 -0.000 0.000 0.243 125 I C 2.220 178.444 176.117 0.178 0.000 1.085 125 I CA 1.815 63.192 61.300 0.128 0.000 1.347 125 I CB -0.381 37.694 38.000 0.125 0.000 1.044 125 I HN 0.307 nan 8.210 nan 0.000 0.408 126 I N 0.235 120.842 120.570 0.061 0.000 2.252 126 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 126 I C 2.622 178.812 176.117 0.122 0.000 1.102 126 I CA 0.985 62.315 61.300 0.049 0.000 1.385 126 I CB -0.327 37.649 38.000 -0.040 0.000 1.064 126 I HN 0.146 nan 8.210 nan 0.000 0.414 127 R N 1.706 122.243 120.500 0.062 0.000 2.237 127 R HA -0.009 4.331 4.340 -0.000 0.000 0.219 127 R C 1.706 178.059 176.300 0.088 0.000 1.080 127 R CA 1.350 57.488 56.100 0.064 0.000 0.995 127 R CB -0.370 29.925 30.300 -0.008 0.000 0.875 127 R HN 0.346 nan 8.270 nan 0.000 0.462 128 A N -0.990 121.894 122.820 0.107 0.000 2.308 128 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 128 A C 0.094 177.724 177.584 0.076 0.000 1.216 128 A CA -0.599 51.498 52.037 0.100 0.000 0.864 128 A CB -0.482 18.604 19.000 0.143 0.000 0.902 128 A HN 0.403 nan 8.150 nan 0.000 0.499 129 W N 1.369 122.597 121.300 -0.120 0.000 2.193 129 W HA 0.177 4.837 4.660 0.001 0.000 0.338 129 W C -1.051 175.287 176.519 -0.302 0.000 1.310 129 W CA 0.419 57.598 57.345 -0.277 0.000 1.243 129 W CB 0.574 29.719 29.460 -0.525 0.000 1.165 129 W HN 0.203 nan 8.180 nan 0.000 0.566 130 D N 4.757 124.678 120.400 -0.799 0.000 2.427 130 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 130 D C 0.115 176.117 176.300 -0.497 0.000 1.076 130 D CA -0.458 53.269 54.000 -0.455 0.000 0.849 130 D CB 0.365 40.928 40.800 -0.395 0.000 1.052 130 D HN 0.276 nan 8.370 nan 0.000 0.515 131 Y N 1.712 122.054 120.300 0.070 0.000 2.688 131 Y HA -0.105 4.444 4.550 -0.000 0.000 0.311 131 Y C 2.462 178.438 175.900 0.126 0.000 1.185 131 Y CA 0.962 59.196 58.100 0.222 0.000 1.336 131 Y CB -0.271 38.308 38.460 0.198 0.000 1.015 131 Y HN 0.450 nan 8.280 nan 0.000 0.522 132 T N -2.929 111.681 114.554 0.093 0.000 2.951 132 T HA -0.044 4.305 4.350 -0.000 0.000 0.268 132 T C 0.721 175.491 174.700 0.117 0.000 1.073 132 T CA 0.368 62.521 62.100 0.088 0.000 1.134 132 T CB -0.030 68.850 68.868 0.021 0.000 0.884 132 T HN 0.084 nan 8.240 nan 0.000 0.479 133 K N 3.078 123.515 120.400 0.061 0.000 2.172 133 K HA 0.344 4.664 4.320 -0.000 0.000 0.276 133 K C -2.671 174.192 176.600 0.439 0.000 1.013 133 K CA -2.478 53.923 56.287 0.190 0.000 0.913 133 K CB 0.958 33.427 32.500 -0.052 0.000 1.055 133 K HN 0.191 nan 8.250 nan 0.000 0.461 134 P HA 0.017 nan 4.420 nan 0.000 0.268 134 P C -0.944 176.446 177.300 0.149 0.000 1.204 134 P CA 0.043 63.221 63.100 0.130 0.000 0.768 134 P CB 0.699 32.402 31.700 0.006 0.000 0.842 135 L N 4.235 125.364 121.223 -0.157 0.000 2.441 135 L HA 0.492 4.832 4.340 -0.000 0.000 0.270 135 L C -1.254 175.450 176.870 -0.277 0.000 0.973 135 L CA -0.793 53.907 54.840 -0.232 0.000 0.842 135 L CB 0.770 42.552 42.059 -0.461 0.000 1.239 135 L HN 0.154 nan 8.230 nan 0.000 0.406 136 F N 4.224 124.120 119.950 -0.089 0.000 2.492 136 F HA 0.693 5.219 4.527 -0.000 0.000 0.327 136 F C 0.106 175.891 175.800 -0.026 0.000 1.079 136 F CA -0.708 57.270 58.000 -0.038 0.000 0.967 136 F CB 2.135 41.138 39.000 0.005 0.000 1.169 136 F HN 0.179 nan 8.300 nan 0.000 0.472 137 V N -0.132 119.894 119.914 0.187 0.000 2.709 137 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 137 V C -0.891 175.289 176.094 0.144 0.000 1.062 137 V CA -1.122 61.254 62.300 0.127 0.000 0.901 137 V CB 1.356 33.225 31.823 0.077 0.000 1.003 137 V HN 0.986 nan 8.190 nan 0.000 0.425 138 A N 5.068 127.961 122.820 0.123 0.000 2.508 138 A HA 0.870 5.190 4.320 -0.000 0.000 0.336 138 A C -2.694 174.944 177.584 0.090 0.000 1.360 138 A CA -1.758 50.342 52.037 0.104 0.000 0.841 138 A CB 0.417 19.478 19.000 0.101 0.000 1.136 138 A HN 0.744 nan 8.150 nan 0.000 0.489 139 P HA 0.358 nan 4.420 nan 0.000 0.269 139 P C -0.303 177.035 177.300 0.063 0.000 1.209 139 P CA 0.240 63.426 63.100 0.143 0.000 0.776 139 P CB 1.164 33.057 31.700 0.323 0.000 0.876 140 A N 3.933 126.792 122.820 0.066 0.000 2.476 140 A HA 0.741 5.061 4.320 -0.000 0.000 0.280 140 A C -0.632 176.968 177.584 0.027 0.000 1.081 140 A CA -0.460 51.582 52.037 0.008 0.000 0.753 140 A CB 0.345 19.336 19.000 -0.016 0.000 1.248 140 A HN 0.593 nan 8.150 nan 0.000 0.424 141 M N 1.442 121.068 119.600 0.043 0.000 2.732 141 M HA 0.491 4.971 4.480 -0.000 0.000 0.272 141 M C -1.069 175.269 176.300 0.065 0.000 1.203 141 M CA -0.798 54.542 55.300 0.067 0.000 0.841 141 M CB 1.398 34.090 32.600 0.153 0.000 1.685 141 M HN 0.503 nan 8.290 nan 0.000 0.492 142 N N 0.769 119.502 118.700 0.054 0.000 2.416 142 N HA 0.072 4.812 4.740 -0.000 0.000 0.246 142 N C 0.280 175.857 175.510 0.111 0.000 1.260 142 N CA 0.851 53.932 53.050 0.052 0.000 0.897 142 N CB 1.257 39.767 38.487 0.040 0.000 1.110 142 N HN 0.785 nan 8.380 nan 0.000 0.439 143 T N 3.260 117.870 114.554 0.093 0.000 2.737 143 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 143 T C 1.913 176.713 174.700 0.166 0.000 1.040 143 T CA 1.241 63.427 62.100 0.144 0.000 1.142 143 T CB -0.077 68.842 68.868 0.086 0.000 0.861 143 T HN 0.478 nan 8.240 nan 0.000 0.456 144 L N -0.025 121.261 121.223 0.105 0.000 2.046 144 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 144 L C 2.747 179.670 176.870 0.087 0.000 1.077 144 L CA 1.369 56.258 54.840 0.081 0.000 0.747 144 L CB -0.590 41.502 42.059 0.055 0.000 0.896 144 L HN 0.311 nan 8.230 nan 0.000 0.432 145 M N -1.496 118.167 119.600 0.106 0.000 2.200 145 M HA -0.225 4.255 4.480 -0.000 0.000 0.265 145 M C 2.285 178.652 176.300 0.112 0.000 1.066 145 M CA 1.657 57.017 55.300 0.099 0.000 1.127 145 M CB -0.473 32.190 32.600 0.105 0.000 1.379 145 M HN 0.485 nan 8.290 nan 0.000 0.420 146 W N 2.054 123.365 121.300 0.017 0.000 2.338 146 W HA -0.220 4.440 4.660 -0.000 0.000 0.304 146 W C 1.374 177.898 176.519 0.009 0.000 1.212 146 W CA 1.561 58.916 57.345 0.015 0.000 1.264 146 W CB -0.414 29.052 29.460 0.010 0.000 1.142 146 W HN 0.278 nan 8.180 nan 0.000 0.512 147 N N 0.889 119.600 118.700 0.018 0.000 2.457 147 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 147 N C 0.609 176.048 175.510 -0.118 0.000 1.050 147 N CA 0.561 53.571 53.050 -0.068 0.000 0.906 147 N CB -0.837 37.679 38.487 0.049 0.000 0.968 147 N HN 0.181 nan 8.380 nan 0.000 0.445 148 N N 2.763 121.412 118.700 -0.085 0.000 2.454 148 N HA -0.024 4.716 4.740 -0.000 0.000 0.254 148 N C -1.488 173.926 175.510 -0.161 0.000 1.228 148 N CA -0.933 52.074 53.050 -0.070 0.000 0.900 148 N CB 1.524 40.020 38.487 0.015 0.000 1.089 148 N HN -0.009 nan 8.380 nan 0.000 0.449 149 P HA -0.168 nan 4.420 nan 0.000 0.218 149 P C 1.099 178.110 177.300 -0.482 0.000 1.146 149 P CA 1.416 64.302 63.100 -0.356 0.000 0.820 149 P CB -0.093 31.358 31.700 -0.414 0.000 0.778 150 F N 0.304 120.090 119.950 -0.274 0.000 2.365 150 F HA -0.070 4.457 4.527 -0.000 0.000 0.300 150 F C 2.504 178.008 175.800 -0.494 0.000 1.090 150 F CA 1.269 58.993 58.000 -0.460 0.000 1.408 150 F CB -1.459 37.260 39.000 -0.469 0.000 1.060 150 F HN -0.074 nan 8.300 nan 0.000 0.534 151 T N -0.620 113.796 114.554 -0.231 0.000 2.643 151 T HA -0.250 4.100 4.350 -0.000 0.000 0.264 151 T C 1.857 176.366 174.700 -0.318 0.000 1.045 151 T CA 1.772 63.692 62.100 -0.301 0.000 1.155 151 T CB -0.286 68.248 68.868 -0.557 0.000 0.863 151 T HN 0.160 nan 8.240 nan 0.000 0.420 152 E N 1.141 121.128 120.200 -0.354 0.000 2.077 152 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 152 E C 2.320 178.816 176.600 -0.173 0.000 0.989 152 E CA 1.282 57.527 56.400 -0.258 0.000 0.800 152 E CB -0.084 29.472 29.700 -0.239 0.000 0.746 152 E HN 0.375 nan 8.360 nan 0.000 0.452 153 R N -0.997 119.376 120.500 -0.212 0.000 2.073 153 R HA -0.106 4.233 4.340 -0.000 0.000 0.234 153 R C 2.457 178.763 176.300 0.009 0.000 1.134 153 R CA 1.788 57.805 56.100 -0.139 0.000 0.952 153 R CB -0.582 29.587 30.300 -0.219 0.000 0.850 153 R HN 0.501 nan 8.270 nan 0.000 0.433 154 H N 0.242 119.315 119.070 0.004 0.000 2.363 154 H HA 0.001 4.557 4.556 -0.000 0.000 0.301 154 H C 2.222 177.540 175.328 -0.017 0.000 1.074 154 H CA 0.772 56.828 56.048 0.013 0.000 1.354 154 H CB 0.080 29.863 29.762 0.035 0.000 1.397 154 H HN 0.070 nan 8.280 nan 0.000 0.516 155 L N 0.526 121.798 121.223 0.081 0.000 2.131 155 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 155 L C 2.407 179.287 176.870 0.016 0.000 1.092 155 L CA 0.254 55.118 54.840 0.039 0.000 0.759 155 L CB -0.174 41.890 42.059 0.008 0.000 0.903 155 L HN 0.360 nan 8.230 nan 0.000 0.435 156 L N -0.467 120.756 121.223 0.000 0.000 2.046 156 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 156 L C 2.569 179.434 176.870 -0.009 0.000 1.077 156 L CA 1.789 56.622 54.840 -0.011 0.000 0.747 156 L CB -0.691 41.353 42.059 -0.025 0.000 0.896 156 L HN 0.214 nan 8.230 nan 0.000 0.432 157 S N 0.071 115.778 115.700 0.012 0.000 2.382 157 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 157 S C 1.867 176.439 174.600 -0.047 0.000 1.027 157 S CA 0.961 59.158 58.200 -0.006 0.000 0.991 157 S CB -0.160 63.055 63.200 0.026 0.000 0.823 157 S HN 0.271 nan 8.310 nan 0.000 0.469 158 L N 1.842 123.046 121.223 -0.032 0.000 2.093 158 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 158 L C 2.046 178.863 176.870 -0.090 0.000 1.085 158 L CA 1.527 56.328 54.840 -0.066 0.000 0.755 158 L CB -0.803 41.244 42.059 -0.019 0.000 0.904 158 L HN 0.135 nan 8.230 nan 0.000 0.435 159 D N -0.325 120.044 120.400 -0.052 0.000 2.104 159 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 159 D C 2.134 178.389 176.300 -0.075 0.000 0.994 159 D CA 1.086 55.055 54.000 -0.051 0.000 0.830 159 D CB 0.069 40.855 40.800 -0.024 0.000 0.959 159 D HN 0.405 nan 8.370 nan 0.000 0.452 160 E N -0.100 120.054 120.200 -0.076 0.000 2.160 160 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 160 E C 2.251 178.770 176.600 -0.135 0.000 0.991 160 E CA 0.379 56.730 56.400 -0.082 0.000 0.810 160 E CB -0.031 29.629 29.700 -0.066 0.000 0.742 160 E HN 0.324 nan 8.360 nan 0.000 0.466 161 L N -0.939 120.147 121.223 -0.227 0.000 2.291 161 L HA -0.026 4.314 4.340 -0.000 0.000 0.214 161 L C 1.682 178.311 176.870 -0.401 0.000 1.120 161 L CA 0.860 55.430 54.840 -0.449 0.000 0.799 161 L CB -0.010 41.595 42.059 -0.757 0.000 0.925 161 L HN 0.352 nan 8.230 nan 0.000 0.446 162 G N -0.229 108.448 108.800 -0.205 0.000 2.192 162 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.193 162 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.193 162 G C 0.221 175.087 174.900 -0.057 0.000 0.999 162 G CA -0.528 44.527 45.100 -0.075 0.000 0.659 162 G HN 0.159 nan 8.290 nan 0.000 0.503 163 I N 1.960 122.477 120.570 -0.087 0.000 2.754 163 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 163 I C 0.621 176.651 176.117 -0.145 0.000 1.166 163 I CA 0.583 61.832 61.300 -0.085 0.000 1.417 163 I CB 0.977 38.950 38.000 -0.044 0.000 1.382 163 I HN 0.045 nan 8.210 nan 0.000 0.588 164 T N 7.211 121.607 114.554 -0.264 0.000 2.758 164 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 164 T C -0.389 174.305 174.700 -0.009 0.000 0.981 164 T CA -0.438 61.533 62.100 -0.216 0.000 0.965 164 T CB 0.924 69.466 68.868 -0.543 0.000 0.927 164 T HN 0.234 nan 8.240 nan 0.000 0.448 165 L N 5.424 126.679 121.223 0.053 0.000 2.290 165 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 165 L C -0.712 176.247 176.870 0.148 0.000 1.078 165 L CA -0.081 54.827 54.840 0.113 0.000 0.815 165 L CB 0.120 42.248 42.059 0.115 0.000 1.162 165 L HN 0.607 nan 8.230 nan 0.000 0.435 166 I N 8.209 128.875 120.570 0.160 0.000 2.337 166 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 166 I C -1.968 174.201 176.117 0.086 0.000 1.041 166 I CA -1.871 59.509 61.300 0.133 0.000 1.199 166 I CB 1.077 39.160 38.000 0.139 0.000 1.370 166 I HN 0.550 nan 8.210 nan 0.000 0.470 167 P HA 0.074 nan 4.420 nan 0.000 0.265 167 P C -2.471 174.769 177.300 -0.101 0.000 1.187 167 P CA -0.712 62.394 63.100 0.010 0.000 0.766 167 P CB -0.134 31.586 31.700 0.034 0.000 0.820 168 P HA 0.201 nan 4.420 nan 0.000 0.274 168 P C -0.062 177.060 177.300 -0.298 0.000 1.256 168 P CA -0.207 62.678 63.100 -0.357 0.000 0.795 168 P CB 0.637 31.915 31.700 -0.703 0.000 1.038 169 I N -2.285 118.145 120.570 -0.232 0.000 2.353 169 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 169 I C 0.543 176.550 176.117 -0.182 0.000 0.992 169 I CA -1.077 60.125 61.300 -0.164 0.000 1.268 169 I CB 1.173 39.114 38.000 -0.100 0.000 1.387 169 I HN 0.231 nan 8.210 nan 0.000 0.478 181 G N -0.175 108.229 108.800 -0.660 0.000 2.194 181 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.236 181 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.236 181 G C 0.138 174.872 174.900 -0.277 0.000 0.987 181 G CA 0.169 44.955 45.100 -0.524 0.000 0.635 181 G HN 0.883 nan 8.290 nan 0.000 0.520 182 A N 0.818 123.501 122.820 -0.228 0.000 2.477 182 A HA 0.672 4.992 4.320 -0.000 0.000 0.246 182 A C 0.801 178.301 177.584 -0.139 0.000 1.078 182 A CA 0.708 52.662 52.037 -0.138 0.000 0.770 182 A CB 0.276 19.213 19.000 -0.105 0.000 1.011 182 A HN 1.149 nan 8.150 nan 0.000 0.494 183 M N 2.587 122.138 119.600 -0.083 0.000 2.250 183 M HA 0.302 4.782 4.480 -0.000 0.000 0.337 183 M C 0.816 177.090 176.300 -0.043 0.000 1.161 183 M CA 0.133 55.401 55.300 -0.052 0.000 1.088 183 M CB 0.309 32.906 32.600 -0.006 0.000 1.639 183 M HN 0.895 nan 8.290 nan 0.000 0.447 184 A N 4.550 127.352 122.820 -0.030 0.000 2.507 184 A HA 0.078 4.398 4.320 -0.000 0.000 0.235 184 A C -0.143 177.449 177.584 0.012 0.000 1.070 184 A CA -0.031 51.998 52.037 -0.013 0.000 0.768 184 A CB 0.012 19.019 19.000 0.010 0.000 1.011 184 A HN 0.865 nan 8.150 nan 0.000 0.502 185 E N 2.017 122.223 120.200 0.010 0.000 2.392 185 E HA 0.092 4.442 4.350 -0.000 0.000 0.264 185 E C -1.602 175.026 176.600 0.047 0.000 1.024 185 E CA -1.422 54.992 56.400 0.022 0.000 0.903 185 E CB 0.366 30.072 29.700 0.010 0.000 0.963 185 E HN 0.419 nan 8.360 nan 0.000 0.432 186 P HA -0.270 nan 4.420 nan 0.000 0.216 186 P C 1.378 178.727 177.300 0.083 0.000 1.154 186 P CA 1.692 64.845 63.100 0.089 0.000 0.865 186 P CB 0.126 31.869 31.700 0.070 0.000 0.789 187 S N -1.011 114.717 115.700 0.047 0.000 2.382 187 S HA -0.164 4.306 4.470 -0.000 0.000 0.228 187 S C 1.869 176.495 174.600 0.044 0.000 1.027 187 S CA 1.157 59.388 58.200 0.051 0.000 0.991 187 S CB -1.531 61.683 63.200 0.023 0.000 0.823 187 S HN 0.033 nan 8.310 nan 0.000 0.469 188 L N 1.472 122.711 121.223 0.027 0.000 2.109 188 L HA 0.277 4.617 4.340 -0.000 0.000 0.207 188 L C 2.148 179.021 176.870 0.005 0.000 1.086 188 L CA 1.244 56.086 54.840 0.004 0.000 0.760 188 L CB -0.616 41.447 42.059 0.008 0.000 0.910 188 L HN 0.330 nan 8.230 nan 0.000 0.437 189 I N -1.428 119.177 120.570 0.059 0.000 2.226 189 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 189 I C 2.393 178.554 176.117 0.073 0.000 1.100 189 I CA 1.629 62.986 61.300 0.094 0.000 1.374 189 I CB -0.540 37.571 38.000 0.185 0.000 1.057 189 I HN 0.348 nan 8.210 nan 0.000 0.413 190 Y N 2.081 122.303 120.300 -0.131 0.000 2.114 190 Y HA -0.316 4.234 4.550 -0.000 0.000 0.284 190 Y C 2.888 178.532 175.900 -0.426 0.000 1.143 190 Y CA 1.682 59.471 58.100 -0.518 0.000 1.135 190 Y CB -0.687 37.392 38.460 -0.635 0.000 0.980 190 Y HN 0.258 nan 8.280 nan 0.000 0.499 191 S N -1.684 113.731 115.700 -0.475 0.000 2.402 191 S HA -0.177 4.293 4.470 -0.000 0.000 0.229 191 S C 1.924 176.300 174.600 -0.372 0.000 1.021 191 S CA 1.547 59.428 58.200 -0.533 0.000 0.974 191 S CB -1.170 61.870 63.200 -0.267 0.000 0.800 191 S HN 0.517 nan 8.310 nan 0.000 0.484 192 T N 2.329 116.743 114.554 -0.233 0.000 2.708 192 T HA -0.017 4.333 4.350 -0.000 0.000 0.266 192 T C 1.894 176.470 174.700 -0.206 0.000 1.037 192 T CA 1.511 63.531 62.100 -0.133 0.000 1.146 192 T CB -0.556 68.275 68.868 -0.062 0.000 0.865 192 T HN 0.306 nan 8.240 nan 0.000 0.435 193 V N 1.213 120.889 119.914 -0.396 0.000 2.358 193 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 193 V C 2.753 178.777 176.094 -0.116 0.000 1.047 193 V CA 1.326 63.391 62.300 -0.392 0.000 1.035 193 V CB -0.506 31.207 31.823 -0.183 0.000 0.658 193 V HN 0.291 nan 8.190 nan 0.000 0.452 194 R N -0.222 119.942 120.500 -0.559 0.000 2.073 194 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 194 R C 2.280 178.386 176.300 -0.322 0.000 1.134 194 R CA 1.446 57.024 56.100 -0.870 0.000 0.952 194 R CB -0.562 28.867 30.300 -1.452 0.000 0.850 194 R HN 0.439 nan 8.270 nan 0.000 0.433 195 L N -0.361 120.727 121.223 -0.226 0.000 2.046 195 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 195 L C 2.406 179.319 176.870 0.071 0.000 1.077 195 L CA 1.280 56.073 54.840 -0.077 0.000 0.747 195 L CB -0.547 41.480 42.059 -0.054 0.000 0.896 195 L HN 0.131 nan 8.230 nan 0.000 0.432 196 F N -0.146 119.852 119.950 0.081 0.000 2.069 196 F HA -0.314 4.213 4.527 0.000 0.000 0.298 196 F C 2.422 178.370 175.800 0.247 0.000 1.113 196 F CA 1.648 59.776 58.000 0.213 0.000 1.214 196 F CB -0.540 38.718 39.000 0.429 0.000 0.978 196 F HN 0.150 nan 8.300 nan 0.000 0.474 197 W N 1.543 122.954 121.300 0.185 0.000 2.333 197 W HA -0.250 4.410 4.660 -0.000 0.000 0.316 197 W C 2.088 178.606 176.519 -0.002 0.000 1.215 197 W CA 2.200 59.636 57.345 0.152 0.000 1.278 197 W CB -0.583 29.185 29.460 0.512 0.000 1.154 197 W HN 0.157 nan 8.180 nan 0.000 0.486 198 E N -0.232 120.028 120.200 0.100 0.000 2.333 198 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 198 E C 2.162 178.678 176.600 -0.141 0.000 1.007 198 E CA 1.383 57.773 56.400 -0.018 0.000 0.845 198 E CB -0.126 29.581 29.700 0.013 0.000 0.766 198 E HN 0.024 nan 8.360 nan 0.000 0.507 199 S N -0.252 115.327 115.700 -0.202 0.000 2.501 199 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 199 S C 0.781 175.196 174.600 -0.308 0.000 0.997 199 S CA 0.127 58.197 58.200 -0.216 0.000 0.919 199 S CB 0.228 63.317 63.200 -0.185 0.000 0.778 199 S HN 0.226 nan 8.310 nan 0.000 0.523 200 Q N 0.000 119.516 119.800 -0.473 0.000 2.315 200 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 200 Q CA 0.000 55.502 55.803 -0.501 0.000 1.022 200 Q CB 0.000 28.321 28.738 -0.695 0.000 1.108 200 Q HN 0.000 nan 8.270 nan 0.000 0.481