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 3cjx_1_G DATA FIRST_RESID 12 DATA SEQUENCE KLLTVDTTAH PFLKALGGHE GTDIFPLFXD PYNGLXVXRA SFAPGLTLPL DATA SEQUENCE HFHTGTVHXY TISGCWYYTE YPGQKQTAGC YLYEPGGSIH QFNTPRDNEG DATA SEQUENCE QTEVIFXLSG CNVNFTQDGT YLGLSDAGVI KNWVDRAIRE QDNGLRYIAA DATA SEQUENCE AVPTYAA 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.605 176.600 0.008 0.000 0.988 12 K CA 0.000 56.290 56.287 0.005 0.000 0.838 12 K CB 0.000 32.503 32.500 0.006 0.000 1.064 13 L N 1.651 122.879 121.223 0.008 0.000 2.439 13 L HA 0.457 4.797 4.340 -0.000 0.000 0.269 13 L C 0.356 177.237 176.870 0.018 0.000 1.179 13 L CA -0.902 53.945 54.840 0.011 0.000 0.828 13 L CB 0.801 42.864 42.059 0.007 0.000 1.106 13 L HN 0.647 nan 8.230 nan 0.000 0.467 14 L N 2.664 123.904 121.223 0.027 0.000 2.312 14 L HA 0.259 4.599 4.340 -0.000 0.000 0.287 14 L C 0.194 177.091 176.870 0.044 0.000 1.091 14 L CA 0.245 55.110 54.840 0.042 0.000 0.846 14 L CB 0.676 42.774 42.059 0.065 0.000 1.219 14 L HN 0.569 nan 8.230 nan 0.000 0.439 15 T N 2.817 117.395 114.554 0.040 0.000 2.893 15 T HA 0.685 5.035 4.350 -0.000 0.000 0.293 15 T C -0.956 173.772 174.700 0.047 0.000 1.027 15 T CA -0.389 61.731 62.100 0.034 0.000 0.988 15 T CB 1.712 70.592 68.868 0.020 0.000 1.043 15 T HN 0.124 nan 8.240 nan 0.000 0.461 16 V N 4.590 124.525 119.914 0.036 0.000 2.488 16 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 16 V C -0.786 175.282 176.094 -0.044 0.000 1.027 16 V CA -1.007 61.320 62.300 0.045 0.000 0.862 16 V CB 1.706 33.582 31.823 0.089 0.000 1.008 16 V HN 0.903 nan 8.190 nan 0.000 0.428 17 D N 3.502 123.887 120.400 -0.025 0.000 2.365 17 D HA 0.141 4.781 4.640 -0.000 0.000 0.237 17 D C 1.416 177.575 176.300 -0.236 0.000 1.190 17 D CA 0.107 54.056 54.000 -0.085 0.000 0.867 17 D CB 1.905 42.696 40.800 -0.014 0.000 1.050 17 D HN 0.698 nan 8.370 nan 0.000 0.491 18 T N -0.344 113.935 114.554 -0.459 0.000 3.163 18 T HA -0.113 4.236 4.350 -0.000 0.000 0.260 18 T C 1.455 176.005 174.700 -0.249 0.000 1.156 18 T CA 1.157 62.712 62.100 -0.908 0.000 1.072 18 T CB -0.277 68.111 68.868 -0.799 0.000 0.937 18 T HN 0.387 nan 8.240 nan 0.000 0.528 19 T N -2.333 112.182 114.554 -0.064 0.000 3.040 19 T HA 0.539 4.889 4.350 -0.000 0.000 0.250 19 T C 1.949 176.679 174.700 0.050 0.000 1.058 19 T CA 0.240 62.371 62.100 0.052 0.000 0.988 19 T CB -0.131 68.750 68.868 0.022 0.000 0.993 19 T HN 0.373 nan 8.240 nan 0.000 0.519 20 A N 0.499 123.333 122.820 0.023 0.000 2.208 20 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 20 A C 0.299 177.650 177.584 -0.388 0.000 1.161 20 A CA 0.196 52.148 52.037 -0.141 0.000 0.782 20 A CB -0.382 18.533 19.000 -0.142 0.000 0.816 20 A HN 0.746 nan 8.150 nan 0.000 0.477 21 H N -2.024 117.199 119.070 0.256 0.000 3.037 21 H HA 0.448 5.004 4.556 -0.000 0.000 0.355 21 H C -2.872 172.657 175.328 0.335 0.000 1.263 21 H CA -1.490 54.705 56.048 0.245 0.000 1.129 21 H CB 1.619 31.507 29.762 0.210 0.000 1.861 21 H HN 0.004 nan 8.280 nan 0.000 0.546 22 P HA 0.111 nan 4.420 nan 0.000 0.276 22 P C -0.605 176.928 177.300 0.389 0.000 1.252 22 P CA -0.337 62.974 63.100 0.353 0.000 0.802 22 P CB 0.739 32.562 31.700 0.205 0.000 1.035 23 F N -0.195 119.844 119.950 0.148 0.000 2.490 23 F HA 0.119 4.646 4.527 -0.000 0.000 0.336 23 F C 1.189 176.985 175.800 -0.006 0.000 1.178 23 F CA -0.121 57.929 58.000 0.083 0.000 1.301 23 F CB -0.331 38.738 39.000 0.115 0.000 1.175 23 F HN 0.048 nan 8.300 nan 0.000 0.593 24 L N 3.938 125.214 121.223 0.087 0.000 2.418 24 L HA 0.142 4.481 4.340 -0.000 0.000 0.274 24 L C 0.224 177.264 176.870 0.283 0.000 1.135 24 L CA -0.446 54.465 54.840 0.118 0.000 0.870 24 L CB 0.072 42.194 42.059 0.107 0.000 1.154 24 L HN 0.343 nan 8.230 nan 0.000 0.462 25 K N 3.410 123.953 120.400 0.239 0.000 2.205 25 K HA 0.433 4.753 4.320 -0.000 0.000 0.279 25 K C 0.337 177.110 176.600 0.288 0.000 1.027 25 K CA -0.207 56.210 56.287 0.217 0.000 0.932 25 K CB 1.467 34.050 32.500 0.138 0.000 1.032 25 K HN 0.742 nan 8.250 nan 0.000 0.466 26 A N 2.169 125.094 122.820 0.175 0.000 2.108 26 A HA -0.187 4.133 4.320 -0.000 0.000 0.270 26 A C -0.042 177.591 177.584 0.081 0.000 1.390 26 A CA -0.062 52.054 52.037 0.132 0.000 0.729 26 A CB -1.783 17.303 19.000 0.144 0.000 1.185 26 A HN 0.603 nan 8.150 nan 0.000 0.318 27 L N 1.620 122.686 121.223 -0.261 0.000 2.540 27 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 27 L C 1.453 177.997 176.870 -0.543 0.000 1.212 27 L CA 1.987 56.252 54.840 -0.958 0.000 0.893 27 L CB 0.375 41.942 42.059 -0.820 0.000 1.138 27 L HN 2.191 nan 8.230 nan 0.000 0.491 28 G N 3.346 111.669 108.800 -0.795 0.000 2.321 28 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.287 28 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.287 28 G C 1.070 176.030 174.900 0.100 0.000 1.018 28 G CA 0.753 45.757 45.100 -0.159 0.000 0.855 28 G HN 2.136 nan 8.290 nan 0.000 0.507 29 G N -1.497 107.379 108.800 0.128 0.000 2.189 29 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 29 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 29 G C 0.261 175.119 174.900 -0.070 0.000 0.975 29 G CA 0.738 45.865 45.100 0.045 0.000 0.644 29 G HN 1.256 nan 8.290 nan 0.000 0.537 30 H N 1.074 120.128 119.070 -0.025 0.000 2.969 30 H HA 0.354 4.910 4.556 -0.000 0.000 0.269 30 H C 0.700 176.030 175.328 0.003 0.000 1.223 30 H CA -0.110 55.928 56.048 -0.017 0.000 1.400 30 H CB 1.020 30.758 29.762 -0.039 0.000 1.500 30 H HN 0.470 nan 8.280 nan 0.000 0.486 31 E N 1.793 122.044 120.200 0.086 0.000 2.442 31 E HA 0.041 4.391 4.350 -0.000 0.000 0.262 31 E C 1.257 177.915 176.600 0.097 0.000 1.004 31 E CA 0.962 57.409 56.400 0.078 0.000 0.928 31 E CB 0.200 29.931 29.700 0.052 0.000 0.937 31 E HN 0.885 nan 8.360 nan 0.000 0.446 32 G N 3.244 112.093 108.800 0.083 0.000 2.258 32 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.233 32 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.233 32 G C 0.288 175.242 174.900 0.090 0.000 1.006 32 G CA 0.230 45.387 45.100 0.095 0.000 0.620 32 G HN 0.715 nan 8.290 nan 0.000 0.511 33 T N 2.625 117.216 114.554 0.063 0.000 2.753 33 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 33 T C -1.098 173.544 174.700 -0.097 0.000 0.981 33 T CA -0.295 61.775 62.100 -0.050 0.000 0.956 33 T CB 1.514 70.380 68.868 -0.004 0.000 0.936 33 T HN 0.255 nan 8.240 nan 0.000 0.463 34 D N 2.925 123.241 120.400 -0.140 0.000 2.342 34 D HA 0.649 5.289 4.640 -0.000 0.000 0.243 34 D C 0.117 176.483 176.300 0.110 0.000 1.019 34 D CA -0.466 53.554 54.000 0.033 0.000 0.864 34 D CB 1.903 42.751 40.800 0.079 0.000 1.315 34 D HN 0.549 nan 8.370 nan 0.000 0.468 35 I N -2.558 118.136 120.570 0.206 0.000 3.074 35 I HA 0.695 4.864 4.170 -0.000 0.000 0.310 35 I C -1.471 174.567 176.117 -0.132 0.000 1.153 35 I CA -1.106 60.261 61.300 0.111 0.000 0.993 35 I CB 2.601 40.578 38.000 -0.038 0.000 1.237 35 I HN 0.090 nan 8.210 nan 0.000 0.443 36 F N 4.671 124.286 119.950 -0.559 0.000 2.553 36 F HA 0.643 5.169 4.527 -0.000 0.000 0.335 36 F C -2.665 172.893 175.800 -0.403 0.000 1.148 36 F CA -2.454 55.124 58.000 -0.703 0.000 0.963 36 F CB 2.094 40.305 39.000 -1.315 0.000 1.217 36 F HN 0.281 nan 8.300 nan 0.000 0.441 37 P HA 0.284 nan 4.420 nan 0.000 0.279 37 P C -0.138 177.216 177.300 0.090 0.000 1.239 37 P CA -0.090 62.919 63.100 -0.151 0.000 0.789 37 P CB 2.050 33.419 31.700 -0.551 0.000 0.933 38 L N 1.847 123.109 121.223 0.064 0.000 2.590 38 L HA 0.388 4.728 4.340 -0.000 0.000 0.181 38 L C 0.964 177.990 176.870 0.260 0.000 1.134 38 L CA 0.461 55.393 54.840 0.155 0.000 0.850 38 L CB -0.130 41.970 42.059 0.069 0.000 1.172 38 L HN 0.305 nan 8.230 nan 0.000 0.498 42 P HA -0.083 nan 4.420 nan 0.000 0.220 42 P C 1.033 178.058 177.300 -0.458 0.000 1.148 42 P CA 1.021 63.856 63.100 -0.441 0.000 0.803 42 P CB 0.093 31.356 31.700 -0.729 0.000 0.782 43 Y N -1.329 118.983 120.300 0.020 0.000 2.337 43 Y HA 0.019 4.569 4.550 -0.000 0.000 0.293 43 Y C 2.000 177.922 175.900 0.036 0.000 1.123 43 Y CA 0.943 59.055 58.100 0.021 0.000 1.201 43 Y CB -1.231 37.234 38.460 0.009 0.000 1.011 43 Y HN -0.064 nan 8.280 nan 0.000 0.545 44 N N -0.526 118.265 118.700 0.152 0.000 2.280 44 N HA 0.131 4.871 4.740 -0.000 0.000 0.192 44 N C 0.755 176.319 175.510 0.090 0.000 1.109 44 N CA 0.705 53.830 53.050 0.126 0.000 0.855 44 N CB 0.219 38.797 38.487 0.151 0.000 0.974 44 N HN 0.292 nan 8.380 nan 0.000 0.482 45 G N 0.804 109.633 108.800 0.049 0.000 2.350 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.298 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.298 45 G C -0.502 174.439 174.900 0.069 0.000 1.037 45 G CA 0.823 45.945 45.100 0.036 0.000 1.074 45 G HN 0.337 nan 8.290 nan 0.000 0.511 51 A N 1.211 124.131 122.820 0.167 0.000 2.414 51 A HA 0.716 5.036 4.320 -0.000 0.000 0.306 51 A C -1.176 176.304 177.584 -0.173 0.000 1.054 51 A CA -0.534 51.488 52.037 -0.025 0.000 0.724 51 A CB 2.212 21.114 19.000 -0.164 0.000 1.267 51 A HN 0.393 nan 8.150 nan 0.000 0.418 52 S N 1.250 116.719 115.700 -0.385 0.000 2.596 52 S HA 0.760 5.230 4.470 -0.000 0.000 0.318 52 S C -1.479 172.843 174.600 -0.464 0.000 1.097 52 S CA -0.331 57.657 58.200 -0.355 0.000 1.080 52 S CB -0.116 62.828 63.200 -0.425 0.000 0.991 52 S HN 0.422 nan 8.310 nan 0.000 0.471 53 F N 2.888 122.859 119.950 0.034 0.000 2.458 53 F HA 0.704 5.231 4.527 -0.000 0.000 0.336 53 F C 0.753 176.595 175.800 0.071 0.000 1.114 53 F CA -0.773 57.263 58.000 0.061 0.000 0.987 53 F CB 1.576 40.662 39.000 0.142 0.000 1.130 53 F HN 0.677 nan 8.300 nan 0.000 0.458 54 A N 3.694 126.656 122.820 0.237 0.000 2.296 54 A HA 0.654 4.974 4.320 -0.000 0.000 0.264 54 A C -2.532 175.151 177.584 0.165 0.000 1.097 54 A CA -1.473 50.657 52.037 0.155 0.000 0.811 54 A CB -0.248 18.819 19.000 0.112 0.000 1.072 54 A HN 0.461 nan 8.150 nan 0.000 0.495 55 P HA 0.375 nan 4.420 nan 0.000 0.275 55 P C 0.673 178.025 177.300 0.087 0.000 1.228 55 P CA 1.372 64.531 63.100 0.099 0.000 0.786 55 P CB 0.818 32.563 31.700 0.075 0.000 0.927 56 G N 0.881 109.727 108.800 0.077 0.000 2.136 56 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.242 56 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.242 56 G C -0.172 174.764 174.900 0.060 0.000 0.989 56 G CA -0.323 44.815 45.100 0.064 0.000 0.682 56 G HN 0.412 nan 8.290 nan 0.000 0.522 57 L N 0.144 121.408 121.223 0.068 0.000 2.399 57 L HA 0.693 5.032 4.340 -0.000 0.000 0.266 57 L C 0.370 177.254 176.870 0.024 0.000 1.114 57 L CA -0.306 54.580 54.840 0.077 0.000 0.804 57 L CB 1.668 43.815 42.059 0.147 0.000 1.146 57 L HN 0.094 nan 8.230 nan 0.000 0.451 58 T N 2.681 117.255 114.554 0.033 0.000 3.066 58 T HA 0.423 4.773 4.350 -0.000 0.000 0.318 58 T C -0.369 174.338 174.700 0.012 0.000 0.979 58 T CA -0.520 61.580 62.100 -0.001 0.000 1.025 58 T CB 1.005 69.868 68.868 -0.009 0.000 1.002 58 T HN 0.093 nan 8.240 nan 0.000 0.453 59 L N 4.294 125.523 121.223 0.010 0.000 2.468 59 L HA 0.533 4.873 4.340 -0.000 0.000 0.254 59 L C -1.936 174.842 176.870 -0.154 0.000 1.171 59 L CA -1.986 52.809 54.840 -0.076 0.000 0.809 59 L CB -0.319 41.682 42.059 -0.096 0.000 1.155 59 L HN 0.339 nan 8.230 nan 0.000 0.473 60 P HA 0.188 nan 4.420 nan 0.000 0.274 60 P C -0.813 176.223 177.300 -0.440 0.000 1.237 60 P CA -0.564 62.377 63.100 -0.265 0.000 0.793 60 P CB 0.364 31.932 31.700 -0.220 0.000 0.977 61 L N 3.039 124.133 121.223 -0.216 0.000 2.559 61 L HA 0.025 4.365 4.340 -0.000 0.000 0.274 61 L C 0.679 177.467 176.870 -0.137 0.000 1.205 61 L CA 0.514 55.267 54.840 -0.145 0.000 0.907 61 L CB -0.394 41.672 42.059 0.011 0.000 1.153 61 L HN 0.363 nan 8.230 nan 0.000 0.490 62 H N 4.237 123.284 119.070 -0.039 0.000 2.551 62 H HA 0.211 4.767 4.556 -0.000 0.000 0.321 62 H C -0.714 174.463 175.328 -0.252 0.000 1.028 62 H CA -0.737 55.233 56.048 -0.131 0.000 1.215 62 H CB 1.314 30.933 29.762 -0.239 0.000 1.414 62 H HN 0.375 nan 8.280 nan 0.000 0.480 63 F N 5.016 124.941 119.950 -0.042 0.000 2.411 63 F HA 0.209 4.736 4.527 -0.000 0.000 0.355 63 F C -0.077 175.626 175.800 -0.162 0.000 1.117 63 F CA -0.458 57.477 58.000 -0.108 0.000 1.139 63 F CB 0.502 39.572 39.000 0.116 0.000 1.120 63 F HN 0.447 nan 8.300 nan 0.000 0.493 64 H N 4.513 123.206 119.070 -0.629 0.000 2.562 64 H HA 0.152 4.708 4.556 -0.000 0.000 0.314 64 H C 1.210 176.199 175.328 -0.566 0.000 1.079 64 H CA 0.368 56.154 56.048 -0.437 0.000 1.349 64 H CB 1.480 31.049 29.762 -0.321 0.000 1.432 64 H HN 0.763 nan 8.280 nan 0.000 0.479 65 T N 0.081 114.604 114.554 -0.052 0.000 3.023 65 T HA 0.126 4.476 4.350 -0.000 0.000 0.266 65 T C 1.131 175.834 174.700 0.006 0.000 1.093 65 T CA 0.467 62.594 62.100 0.044 0.000 1.129 65 T CB 0.339 69.302 68.868 0.159 0.000 0.899 65 T HN 0.569 nan 8.240 nan 0.000 0.491 66 G N 0.934 109.724 108.800 -0.015 0.000 3.105 66 G HA2 0.547 4.507 3.960 -0.000 0.000 0.277 66 G HA3 0.547 4.507 3.960 -0.000 0.000 0.277 66 G C -0.536 174.293 174.900 -0.118 0.000 1.375 66 G CA -0.327 44.755 45.100 -0.031 0.000 0.962 66 G HN 0.409 nan 8.290 nan 0.000 0.541 67 T N -2.210 112.275 114.554 -0.115 0.000 2.899 67 T HA 0.562 4.911 4.350 -0.000 0.000 0.295 67 T C -0.377 174.139 174.700 -0.306 0.000 1.033 67 T CA -0.403 61.539 62.100 -0.263 0.000 1.084 67 T CB 1.449 70.218 68.868 -0.166 0.000 0.979 67 T HN 0.616 nan 8.240 nan 0.000 0.532 68 V N 3.287 122.903 119.914 -0.497 0.000 2.577 68 V HA 0.440 4.560 4.120 -0.000 0.000 0.303 68 V C -0.285 175.594 176.094 -0.359 0.000 1.042 68 V CA -0.921 61.164 62.300 -0.359 0.000 0.872 68 V CB 1.458 33.000 31.823 -0.470 0.000 0.998 68 V HN 0.951 nan 8.190 nan 0.000 0.423 72 T N 7.470 121.915 114.554 -0.181 0.000 2.728 72 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 72 T C 1.406 175.940 174.700 -0.277 0.000 0.940 72 T CA -0.198 61.890 62.100 -0.020 0.000 1.013 72 T CB 0.549 69.468 68.868 0.086 0.000 0.912 72 T HN 0.638 nan 8.240 nan 0.000 0.484 73 I N 1.974 122.553 120.570 0.016 0.000 2.333 73 I HA 0.001 4.170 4.170 -0.000 0.000 0.246 73 I C 1.368 177.522 176.117 0.061 0.000 1.106 73 I CA 0.462 61.813 61.300 0.086 0.000 1.411 73 I CB 0.128 38.247 38.000 0.197 0.000 1.082 73 I HN 0.640 nan 8.210 nan 0.000 0.420 74 S N -1.028 114.725 115.700 0.089 0.000 2.615 74 S HA 0.724 5.194 4.470 -0.000 0.000 0.269 74 S C -0.192 174.475 174.600 0.112 0.000 1.161 74 S CA -0.235 58.012 58.200 0.077 0.000 0.817 74 S CB 1.466 64.709 63.200 0.072 0.000 1.131 74 S HN 0.630 nan 8.310 nan 0.000 0.467 75 G N -0.217 108.635 108.800 0.086 0.000 2.512 75 G HA2 0.092 4.052 3.960 -0.000 0.000 0.240 75 G HA3 0.092 4.052 3.960 -0.000 0.000 0.240 75 G C -0.043 174.912 174.900 0.091 0.000 1.246 75 G CA 0.117 45.279 45.100 0.104 0.000 0.919 75 G HN 2.373 nan 8.290 nan 0.000 0.577 76 C N 1.079 120.458 119.300 0.132 0.000 3.146 76 C HA 0.753 5.213 4.460 -0.000 0.000 0.405 76 C C -1.227 173.838 174.990 0.125 0.000 1.012 76 C CA 0.367 59.424 59.018 0.065 0.000 1.217 76 C CB 0.222 27.969 27.740 0.010 0.000 1.599 76 C HN 1.917 nan 8.230 nan 0.000 0.567 77 W N 5.294 126.501 121.300 -0.155 0.000 3.047 77 W HA 0.753 5.412 4.660 -0.000 0.000 0.341 77 W C -2.115 174.221 176.519 -0.304 0.000 1.225 77 W CA -1.010 56.098 57.345 -0.396 0.000 1.150 77 W CB 0.967 29.942 29.460 -0.809 0.000 1.470 77 W HN 1.004 nan 8.180 nan 0.000 0.578 78 Y N -1.051 119.048 120.300 -0.336 0.000 2.624 78 Y HA 0.625 5.175 4.550 -0.000 0.000 0.334 78 Y C -2.102 173.721 175.900 -0.128 0.000 1.155 78 Y CA -2.208 55.659 58.100 -0.388 0.000 1.046 78 Y CB 0.601 38.910 38.460 -0.252 0.000 1.316 78 Y HN 0.323 nan 8.280 nan 0.000 0.457 79 Y N 1.474 121.848 120.300 0.123 0.000 2.299 79 Y HA 0.299 4.849 4.550 -0.000 0.000 0.326 79 Y C 1.715 177.773 175.900 0.263 0.000 1.164 79 Y CA -0.294 57.907 58.100 0.169 0.000 1.234 79 Y CB 1.673 40.285 38.460 0.253 0.000 1.219 79 Y HN 0.925 nan 8.280 nan 0.000 0.497 80 T N 1.080 115.831 114.554 0.328 0.000 2.685 80 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 80 T C 1.455 176.281 174.700 0.210 0.000 1.034 80 T CA 2.057 64.308 62.100 0.250 0.000 1.149 80 T CB 0.008 68.954 68.868 0.132 0.000 0.860 80 T HN 0.510 nan 8.240 nan 0.000 0.449 81 E N -0.196 120.112 120.200 0.179 0.000 2.489 81 E HA 0.096 4.446 4.350 -0.000 0.000 0.193 81 E C -0.525 175.859 176.600 -0.360 0.000 1.057 81 E CA 0.172 56.517 56.400 -0.091 0.000 0.866 81 E CB 0.141 29.743 29.700 -0.162 0.000 0.916 81 E HN 0.642 nan 8.360 nan 0.000 0.500 82 Y N -0.838 119.566 120.300 0.174 0.000 2.473 82 Y HA 0.262 4.812 4.550 -0.000 0.000 0.345 82 Y C -1.786 174.153 175.900 0.064 0.000 0.932 82 Y CA -1.705 56.461 58.100 0.109 0.000 1.124 82 Y CB 1.210 39.746 38.460 0.126 0.000 1.162 82 Y HN 0.052 nan 8.280 nan 0.000 0.629 83 P HA -0.066 nan 4.420 nan 0.000 0.226 83 P C 1.425 178.628 177.300 -0.161 0.000 1.153 83 P CA 1.202 64.239 63.100 -0.105 0.000 0.777 83 P CB 0.375 31.970 31.700 -0.175 0.000 0.794 84 G N -0.500 108.260 108.800 -0.066 0.000 3.088 84 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.212 84 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.212 84 G C 0.738 175.604 174.900 -0.057 0.000 1.173 84 G CA -0.009 45.049 45.100 -0.071 0.000 0.779 84 G HN 0.326 nan 8.290 nan 0.000 0.540 85 Q N 0.705 120.477 119.800 -0.046 0.000 2.831 85 Q HA 0.192 4.532 4.340 -0.000 0.000 0.366 85 Q C -0.381 175.502 176.000 -0.195 0.000 0.899 85 Q CA -0.306 55.444 55.803 -0.088 0.000 0.987 85 Q CB 0.979 29.692 28.738 -0.040 0.000 1.382 85 Q HN 0.244 nan 8.270 nan 0.000 0.403 86 K N 1.152 121.422 120.400 -0.217 0.000 2.355 86 K HA 0.118 4.438 4.320 -0.000 0.000 0.270 86 K C 0.072 176.414 176.600 -0.430 0.000 1.003 86 K CA 0.046 56.151 56.287 -0.303 0.000 0.957 86 K CB 0.637 33.000 32.500 -0.229 0.000 0.939 86 K HN 0.132 nan 8.250 nan 0.000 0.482 87 Q N 2.255 121.623 119.800 -0.720 0.000 2.340 87 Q HA 0.178 4.518 4.340 -0.000 0.000 0.259 87 Q C 0.013 175.726 176.000 -0.479 0.000 0.964 87 Q CA -0.215 55.120 55.803 -0.781 0.000 0.900 87 Q CB 1.665 29.470 28.738 -1.555 0.000 1.228 87 Q HN 0.800 nan 8.270 nan 0.000 0.449 88 T N -2.141 112.253 114.554 -0.267 0.000 2.762 88 T HA 0.770 5.120 4.350 -0.000 0.000 0.272 88 T C 0.005 174.635 174.700 -0.117 0.000 0.982 88 T CA -0.800 61.216 62.100 -0.140 0.000 1.013 88 T CB 1.018 69.822 68.868 -0.107 0.000 1.309 88 T HN 0.509 nan 8.240 nan 0.000 0.572 89 A N -0.389 122.389 122.820 -0.069 0.000 2.580 89 A HA 0.465 4.785 4.320 -0.000 0.000 0.244 89 A C 1.656 179.178 177.584 -0.104 0.000 1.045 89 A CA 0.566 52.560 52.037 -0.071 0.000 0.761 89 A CB -1.657 17.334 19.000 -0.015 0.000 0.962 89 A HN 2.417 nan 8.150 nan 0.000 0.512 90 G N 0.983 109.653 108.800 -0.217 0.000 2.179 90 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 90 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 90 G C 0.344 175.160 174.900 -0.139 0.000 0.977 90 G CA 0.183 45.201 45.100 -0.137 0.000 0.641 90 G HN 1.136 nan 8.290 nan 0.000 0.533 91 C N 0.231 119.386 119.300 -0.241 0.000 2.463 91 C HA 0.669 5.129 4.460 -0.000 0.000 0.380 91 C C 0.273 175.276 174.990 0.022 0.000 1.264 91 C CA -0.605 58.360 59.018 -0.089 0.000 2.161 91 C CB 0.124 27.773 27.740 -0.151 0.000 2.515 91 C HN 0.442 nan 8.230 nan 0.000 0.565 92 Y N 3.066 123.412 120.300 0.077 0.000 2.429 92 Y HA 0.757 5.307 4.550 -0.000 0.000 0.342 92 Y C -0.985 174.997 175.900 0.137 0.000 1.004 92 Y CA -1.105 57.119 58.100 0.206 0.000 1.075 92 Y CB 0.925 39.559 38.460 0.289 0.000 1.214 92 Y HN 0.630 nan 8.280 nan 0.000 0.455 93 L N 7.156 127.977 121.223 -0.670 0.000 2.408 93 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 93 L C -2.256 174.136 176.870 -0.795 0.000 0.986 93 L CA -0.835 53.673 54.840 -0.553 0.000 0.820 93 L CB 1.664 43.601 42.059 -0.204 0.000 1.303 93 L HN 0.687 nan 8.230 nan 0.000 0.411 94 Y N 3.501 123.455 120.300 -0.575 0.000 2.328 94 Y HA 0.599 5.149 4.550 -0.000 0.000 0.336 94 Y C -0.805 174.973 175.900 -0.203 0.000 0.960 94 Y CA -0.340 57.553 58.100 -0.346 0.000 1.134 94 Y CB 1.326 39.739 38.460 -0.078 0.000 1.166 94 Y HN 0.695 nan 8.280 nan 0.000 0.464 95 E N 9.000 128.710 120.200 -0.817 0.000 2.145 95 E HA 0.331 4.681 4.350 -0.000 0.000 0.270 95 E C -2.586 173.490 176.600 -0.874 0.000 0.906 95 E CA -2.364 53.677 56.400 -0.597 0.000 0.761 95 E CB 1.611 31.115 29.700 -0.326 0.000 1.116 95 E HN 0.440 nan 8.360 nan 0.000 0.408 96 P HA 0.114 nan 4.420 nan 0.000 0.278 96 P C 0.017 177.188 177.300 -0.214 0.000 1.258 96 P CA -0.423 62.465 63.100 -0.354 0.000 0.811 96 P CB 0.794 32.478 31.700 -0.027 0.000 1.063 97 G N -0.989 107.724 108.800 -0.145 0.000 2.544 97 G HA2 0.356 4.316 3.960 -0.000 0.000 0.242 97 G HA3 0.356 4.316 3.960 -0.000 0.000 0.242 97 G C 0.897 175.710 174.900 -0.145 0.000 1.247 97 G CA 0.185 45.204 45.100 -0.136 0.000 0.840 97 G HN 0.851 nan 8.290 nan 0.000 0.578 98 G N -0.379 108.230 108.800 -0.319 0.000 2.176 98 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.232 98 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.232 98 G C 0.647 175.363 174.900 -0.306 0.000 0.986 98 G CA 0.819 45.753 45.100 -0.276 0.000 0.643 98 G HN 1.898 nan 8.290 nan 0.000 0.522 99 S N -0.301 115.192 115.700 -0.345 0.000 2.554 99 S HA 0.776 5.246 4.470 -0.000 0.000 0.278 99 S C -0.118 174.214 174.600 -0.448 0.000 1.242 99 S CA -0.495 57.528 58.200 -0.296 0.000 1.051 99 S CB 2.605 65.713 63.200 -0.152 0.000 0.986 99 S HN 1.128 nan 8.310 nan 0.000 0.502 100 I N 2.014 122.307 120.570 -0.461 0.000 2.433 100 I HA 0.610 4.780 4.170 -0.000 0.000 0.292 100 I C -1.210 174.531 176.117 -0.626 0.000 1.001 100 I CA -0.555 60.520 61.300 -0.375 0.000 1.119 100 I CB 1.325 39.281 38.000 -0.072 0.000 1.289 100 I HN 0.903 nan 8.210 nan 0.000 0.438 101 H N 4.261 123.166 119.070 -0.275 0.000 2.977 101 H HA 0.441 4.997 4.556 -0.000 0.000 0.350 101 H C -1.432 173.762 175.328 -0.224 0.000 1.238 101 H CA -0.763 55.050 56.048 -0.392 0.000 1.124 101 H CB 1.766 30.863 29.762 -1.109 0.000 1.866 101 H HN 0.484 nan 8.280 nan 0.000 0.550 102 Q N 2.023 121.867 119.800 0.073 0.000 2.303 102 Q HA 0.283 4.623 4.340 -0.000 0.000 0.267 102 Q C -1.611 174.573 176.000 0.306 0.000 1.011 102 Q CA -0.725 55.144 55.803 0.111 0.000 0.740 102 Q CB 1.309 30.071 28.738 0.041 0.000 1.250 102 Q HN 0.493 nan 8.270 nan 0.000 0.458 103 F N 4.183 124.193 119.950 0.101 0.000 2.429 103 F HA 0.409 4.936 4.527 -0.000 0.000 0.348 103 F C -0.535 175.129 175.800 -0.226 0.000 1.109 103 F CA 0.393 58.374 58.000 -0.033 0.000 1.232 103 F CB 0.649 39.490 39.000 -0.266 0.000 1.157 103 F HN 0.550 nan 8.300 nan 0.000 0.564 104 N N 2.310 120.489 118.700 -0.868 0.000 2.277 104 N HA 0.317 5.056 4.740 -0.000 0.000 0.286 104 N C -1.671 173.329 175.510 -0.851 0.000 1.140 104 N CA -0.733 51.855 53.050 -0.770 0.000 0.799 104 N CB 2.200 40.100 38.487 -0.977 0.000 1.596 104 N HN 0.535 nan 8.380 nan 0.000 0.473 105 T N -1.701 112.639 114.554 -0.358 0.000 2.812 105 T HA 0.461 4.811 4.350 -0.000 0.000 0.282 105 T C -2.958 171.756 174.700 0.024 0.000 0.990 105 T CA -2.057 59.974 62.100 -0.115 0.000 0.960 105 T CB 1.785 70.680 68.868 0.045 0.000 0.948 105 T HN 0.105 nan 8.240 nan 0.000 0.438 106 P HA 0.183 nan 4.420 nan 0.000 0.266 106 P C 0.814 178.168 177.300 0.091 0.000 1.195 106 P CA -0.418 62.777 63.100 0.158 0.000 0.768 106 P CB 0.657 32.435 31.700 0.131 0.000 0.838 107 R N 2.075 122.621 120.500 0.077 0.000 2.152 107 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 107 R C 0.490 176.818 176.300 0.048 0.000 1.117 107 R CA 1.896 58.031 56.100 0.057 0.000 0.981 107 R CB -0.304 30.025 30.300 0.048 0.000 0.870 107 R HN 0.539 nan 8.270 nan 0.000 0.451 108 D N -0.469 119.956 120.400 0.042 0.000 2.355 108 D HA -0.031 4.609 4.640 -0.000 0.000 0.218 108 D C -0.176 176.144 176.300 0.034 0.000 1.004 108 D CA -0.002 54.017 54.000 0.030 0.000 0.880 108 D CB -0.135 40.675 40.800 0.017 0.000 0.911 108 D HN 0.042 nan 8.370 nan 0.000 0.528 109 N N 1.148 119.876 118.700 0.047 0.000 2.293 109 N HA 0.038 4.778 4.740 -0.000 0.000 0.253 109 N C 1.585 177.121 175.510 0.043 0.000 1.248 109 N CA 0.744 53.824 53.050 0.050 0.000 0.845 109 N CB 0.396 38.927 38.487 0.073 0.000 1.073 109 N HN 0.386 nan 8.380 nan 0.000 0.464 110 E N 1.136 121.358 120.200 0.037 0.000 2.118 110 E HA -0.010 4.340 4.350 -0.000 0.000 0.195 110 E C 1.140 177.761 176.600 0.036 0.000 0.992 110 E CA 1.597 58.016 56.400 0.031 0.000 0.804 110 E CB -0.280 29.435 29.700 0.026 0.000 0.741 110 E HN 0.765 nan 8.360 nan 0.000 0.458 111 G N -1.783 107.045 108.800 0.046 0.000 2.929 111 G HA2 0.342 4.302 3.960 -0.000 0.000 0.123 111 G HA3 0.342 4.302 3.960 -0.000 0.000 0.123 111 G C -1.003 173.937 174.900 0.066 0.000 1.212 111 G CA -0.046 45.082 45.100 0.047 0.000 1.238 111 G HN 0.146 nan 8.290 nan 0.000 0.617 112 Q N 0.621 120.455 119.800 0.057 0.000 2.354 112 Q HA 0.532 4.872 4.340 -0.000 0.000 0.244 112 Q C -0.728 175.344 176.000 0.119 0.000 0.969 112 Q CA 0.342 56.190 55.803 0.074 0.000 0.885 112 Q CB 1.252 29.999 28.738 0.015 0.000 1.241 112 Q HN 0.344 nan 8.270 nan 0.000 0.461 113 T N 2.659 117.331 114.554 0.198 0.000 2.786 113 T HA 0.293 4.643 4.350 -0.000 0.000 0.283 113 T C -0.553 174.322 174.700 0.291 0.000 0.992 113 T CA -0.702 61.565 62.100 0.278 0.000 0.954 113 T CB 0.862 69.958 68.868 0.380 0.000 0.934 113 T HN 0.216 nan 8.240 nan 0.000 0.440 114 E N 2.833 123.172 120.200 0.231 0.000 2.145 114 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 114 E C -0.215 176.545 176.600 0.266 0.000 0.906 114 E CA -0.608 55.908 56.400 0.194 0.000 0.761 114 E CB 2.040 31.815 29.700 0.124 0.000 1.116 114 E HN 0.517 nan 8.360 nan 0.000 0.408 115 V N 0.455 120.547 119.914 0.297 0.000 3.074 115 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 115 V C -0.280 176.011 176.094 0.327 0.000 1.117 115 V CA -1.033 61.475 62.300 0.347 0.000 1.014 115 V CB 2.340 34.397 31.823 0.390 0.000 1.057 115 V HN 0.648 nan 8.190 nan 0.000 0.438 116 I N 3.042 123.826 120.570 0.357 0.000 2.582 116 I HA 0.864 5.034 4.170 -0.000 0.000 0.292 116 I C -1.119 175.206 176.117 0.346 0.000 1.066 116 I CA -0.756 60.682 61.300 0.230 0.000 1.053 116 I CB 1.865 39.973 38.000 0.180 0.000 1.241 116 I HN 0.974 nan 8.210 nan 0.000 0.421 120 S N 2.510 118.247 115.700 0.061 0.000 2.565 120 S HA 0.950 5.420 4.470 -0.000 0.000 0.290 120 S C 0.325 174.948 174.600 0.038 0.000 1.150 120 S CA 0.265 58.504 58.200 0.066 0.000 1.058 120 S CB 1.522 64.767 63.200 0.075 0.000 1.032 120 S HN 1.511 nan 8.310 nan 0.000 0.510 121 G N 0.563 109.393 108.800 0.051 0.000 2.542 121 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.235 121 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.235 121 G C -0.171 174.759 174.900 0.050 0.000 1.286 121 G CA -0.172 44.958 45.100 0.051 0.000 0.904 121 G HN 1.259 nan 8.290 nan 0.000 0.577 122 C N 0.167 119.507 119.300 0.066 0.000 2.802 122 C HA 0.821 5.281 4.460 -0.000 0.000 0.307 122 C C -0.520 174.527 174.990 0.094 0.000 1.222 122 C CA -0.799 58.258 59.018 0.064 0.000 1.580 122 C CB 1.180 28.961 27.740 0.068 0.000 2.119 122 C HN 0.889 nan 8.230 nan 0.000 0.479 123 N N 1.970 120.704 118.700 0.057 0.000 2.421 123 N HA 0.582 5.322 4.740 -0.000 0.000 0.285 123 N C -0.883 174.682 175.510 0.092 0.000 1.027 123 N CA -0.268 52.817 53.050 0.059 0.000 0.918 123 N CB 1.879 40.306 38.487 -0.099 0.000 1.152 123 N HN 0.529 nan 8.380 nan 0.000 0.485 124 V N 2.573 122.608 119.914 0.201 0.000 2.427 124 V HA 0.388 4.508 4.120 -0.000 0.000 0.286 124 V C -0.166 175.932 176.094 0.007 0.000 1.034 124 V CA -0.821 61.549 62.300 0.116 0.000 0.893 124 V CB 1.086 33.067 31.823 0.264 0.000 0.982 124 V HN 0.553 nan 8.190 nan 0.000 0.452 125 N N 3.829 122.344 118.700 -0.308 0.000 2.400 125 N HA 0.661 5.401 4.740 -0.000 0.000 0.288 125 N C -1.096 174.073 175.510 -0.568 0.000 1.024 125 N CA -0.179 52.717 53.050 -0.257 0.000 0.894 125 N CB 1.932 40.305 38.487 -0.190 0.000 1.173 125 N HN 0.446 nan 8.380 nan 0.000 0.487 126 F N -0.646 119.270 119.950 -0.055 0.000 2.603 126 F HA 0.404 4.931 4.527 -0.000 0.000 0.317 126 F C 1.117 176.880 175.800 -0.062 0.000 1.066 126 F CA -0.842 57.133 58.000 -0.042 0.000 0.941 126 F CB 1.384 40.377 39.000 -0.010 0.000 1.291 126 F HN 0.248 nan 8.300 nan 0.000 0.472 127 T N -1.871 112.764 114.554 0.136 0.000 2.824 127 T HA 0.215 4.565 4.350 -0.000 0.000 0.277 127 T C 0.742 175.482 174.700 0.067 0.000 0.975 127 T CA -0.530 61.608 62.100 0.063 0.000 0.966 127 T CB 0.976 69.870 68.868 0.043 0.000 1.054 127 T HN 0.564 nan 8.240 nan 0.000 0.533 128 Q N 0.689 120.507 119.800 0.029 0.000 2.181 128 Q HA -0.098 4.242 4.340 -0.000 0.000 0.205 128 Q C 1.934 177.940 176.000 0.010 0.000 0.980 128 Q CA 1.903 57.714 55.803 0.013 0.000 0.862 128 Q CB -0.277 28.464 28.738 0.005 0.000 0.905 128 Q HN 0.877 nan 8.270 nan 0.000 0.429 129 D N -1.832 118.581 120.400 0.022 0.000 2.349 129 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 129 D C 0.646 176.963 176.300 0.028 0.000 1.029 129 D CA 0.808 54.818 54.000 0.017 0.000 0.879 129 D CB 0.096 40.909 40.800 0.021 0.000 0.906 129 D HN 0.296 nan 8.370 nan 0.000 0.528 130 G N 0.625 109.460 108.800 0.059 0.000 2.149 130 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.235 130 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.235 130 G C 0.108 175.156 174.900 0.246 0.000 1.018 130 G CA 0.189 45.347 45.100 0.098 0.000 0.728 130 G HN 0.388 nan 8.290 nan 0.000 0.508 131 T N 0.541 115.221 114.554 0.211 0.000 2.780 131 T HA 0.398 4.748 4.350 -0.000 0.000 0.294 131 T C 0.107 174.928 174.700 0.202 0.000 0.949 131 T CA -0.269 61.944 62.100 0.189 0.000 1.074 131 T CB 1.225 70.149 68.868 0.094 0.000 0.910 131 T HN 0.452 nan 8.240 nan 0.000 0.501 132 Y N 4.154 124.482 120.300 0.046 0.000 2.650 132 Y HA 0.134 4.684 4.550 -0.000 0.000 0.331 132 Y C 0.546 176.331 175.900 -0.191 0.000 1.165 132 Y CA -0.276 57.676 58.100 -0.246 0.000 1.473 132 Y CB 0.078 38.422 38.460 -0.193 0.000 1.224 132 Y HN 0.648 nan 8.280 nan 0.000 0.533 133 L N 5.479 126.254 121.223 -0.746 0.000 2.357 133 L HA 0.415 4.754 4.340 -0.000 0.000 0.211 133 L C 1.173 177.578 176.870 -0.775 0.000 1.075 133 L CA 0.584 55.092 54.840 -0.554 0.000 0.830 133 L CB -0.198 41.669 42.059 -0.320 0.000 0.996 133 L HN 0.939 nan 8.230 nan 0.000 0.467 134 G N -0.369 107.670 108.800 -1.268 0.000 2.369 134 G HA2 0.168 4.128 3.960 -0.000 0.000 0.293 134 G HA3 0.168 4.128 3.960 -0.000 0.000 0.293 134 G C -1.858 172.772 174.900 -0.450 0.000 1.301 134 G CA -0.924 43.651 45.100 -0.874 0.000 0.913 134 G HN -0.127 nan 8.290 nan 0.000 0.540 135 L N 0.371 121.512 121.223 -0.137 0.000 2.325 135 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 135 L C 0.143 176.988 176.870 -0.042 0.000 1.023 135 L CA -0.760 54.067 54.840 -0.022 0.000 0.811 135 L CB 2.144 44.241 42.059 0.064 0.000 1.249 135 L HN 0.460 nan 8.230 nan 0.000 0.431 136 S N 1.289 116.968 115.700 -0.036 0.000 2.395 136 S HA 0.247 4.717 4.470 -0.000 0.000 0.207 136 S C -1.008 173.571 174.600 -0.035 0.000 1.454 136 S CA -0.977 57.191 58.200 -0.053 0.000 1.211 136 S CB 0.376 63.515 63.200 -0.101 0.000 1.093 136 S HN 0.682 nan 8.310 nan 0.000 0.472 137 D N 1.162 121.551 120.400 -0.019 0.000 2.437 137 D HA 0.620 5.260 4.640 -0.000 0.000 0.259 137 D C 1.284 177.566 176.300 -0.030 0.000 1.118 137 D CA -0.814 53.178 54.000 -0.015 0.000 1.017 137 D CB 0.416 41.211 40.800 -0.009 0.000 1.120 137 D HN 0.218 nan 8.370 nan 0.000 0.541 138 A N -0.023 122.776 122.820 -0.035 0.000 1.978 138 A HA -0.003 4.317 4.320 -0.000 0.000 0.220 138 A C 2.033 179.571 177.584 -0.078 0.000 1.170 138 A CA 2.082 54.088 52.037 -0.052 0.000 0.636 138 A CB -1.530 17.436 19.000 -0.057 0.000 0.810 138 A HN 0.676 nan 8.150 nan 0.000 0.448 139 G N -0.578 108.163 108.800 -0.099 0.000 2.404 139 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.215 139 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.215 139 G C 1.506 176.383 174.900 -0.038 0.000 1.174 139 G CA 1.208 46.247 45.100 -0.101 0.000 0.780 139 G HN 0.322 nan 8.290 nan 0.000 0.537 140 V N 1.664 121.566 119.914 -0.020 0.000 2.295 140 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 140 V C 2.806 178.926 176.094 0.045 0.000 1.049 140 V CA 1.188 63.495 62.300 0.012 0.000 1.024 140 V CB -0.361 31.462 31.823 0.000 0.000 0.648 140 V HN 0.264 nan 8.190 nan 0.000 0.447 141 I N 0.189 120.769 120.570 0.018 0.000 2.252 141 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 141 I C 2.402 178.565 176.117 0.077 0.000 1.102 141 I CA 1.652 62.977 61.300 0.043 0.000 1.385 141 I CB -1.281 36.706 38.000 -0.022 0.000 1.064 141 I HN 0.378 nan 8.210 nan 0.000 0.414 142 K N 1.128 121.531 120.400 0.004 0.000 2.063 142 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 142 K C 1.869 178.486 176.600 0.028 0.000 1.048 142 K CA 1.497 57.776 56.287 -0.015 0.000 0.928 142 K CB 0.032 32.526 32.500 -0.010 0.000 0.713 142 K HN 0.274 nan 8.250 nan 0.000 0.442 143 N N 0.043 118.769 118.700 0.043 0.000 2.166 143 N HA -0.203 4.537 4.740 -0.000 0.000 0.186 143 N C 1.374 176.912 175.510 0.046 0.000 1.019 143 N CA 1.333 54.406 53.050 0.038 0.000 0.856 143 N CB -0.415 38.097 38.487 0.042 0.000 0.993 143 N HN 0.407 nan 8.380 nan 0.000 0.426 144 W N 1.795 123.062 121.300 -0.056 0.000 2.381 144 W HA -0.078 4.582 4.660 -0.000 0.000 0.301 144 W C 1.978 178.451 176.519 -0.076 0.000 1.205 144 W CA 0.816 58.127 57.345 -0.056 0.000 1.285 144 W CB -0.338 29.090 29.460 -0.053 0.000 1.133 144 W HN -0.245 nan 8.180 nan 0.000 0.521 145 V N 1.259 121.206 119.914 0.055 0.000 2.295 145 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 145 V C 2.011 177.945 176.094 -0.267 0.000 1.049 145 V CA 2.435 64.639 62.300 -0.161 0.000 1.024 145 V CB -0.924 30.807 31.823 -0.153 0.000 0.648 145 V HN 0.099 nan 8.190 nan 0.000 0.447 146 D N -0.507 119.812 120.400 -0.135 0.000 2.144 146 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 146 D C 2.267 178.456 176.300 -0.184 0.000 0.978 146 D CA 1.131 55.077 54.000 -0.090 0.000 0.833 146 D CB -0.253 40.538 40.800 -0.015 0.000 0.961 146 D HN 0.352 nan 8.370 nan 0.000 0.470 147 R N 0.638 120.981 120.500 -0.261 0.000 2.075 147 R HA -0.038 4.302 4.340 -0.000 0.000 0.232 147 R C 2.095 178.144 176.300 -0.418 0.000 1.126 147 R CA 1.313 57.235 56.100 -0.298 0.000 0.963 147 R CB -0.074 30.048 30.300 -0.297 0.000 0.858 147 R HN 0.088 nan 8.270 nan 0.000 0.435 148 A N 0.985 123.381 122.820 -0.707 0.000 1.930 148 A HA -0.096 4.223 4.320 -0.000 0.000 0.217 148 A C 2.128 179.464 177.584 -0.414 0.000 1.175 148 A CA 1.101 52.692 52.037 -0.744 0.000 0.627 148 A CB -0.444 17.707 19.000 -1.414 0.000 0.815 148 A HN 0.347 nan 8.150 nan 0.000 0.443 149 I N -0.940 119.425 120.570 -0.342 0.000 2.208 149 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 149 I C 2.777 178.792 176.117 -0.171 0.000 1.097 149 I CA 1.783 62.949 61.300 -0.223 0.000 1.363 149 I CB -0.283 37.618 38.000 -0.164 0.000 1.051 149 I HN 0.398 nan 8.210 nan 0.000 0.413 150 R N 1.049 121.448 120.500 -0.168 0.000 2.061 150 R HA -0.168 4.172 4.340 -0.000 0.000 0.230 150 R C 2.173 178.402 176.300 -0.118 0.000 1.140 150 R CA 1.693 57.718 56.100 -0.125 0.000 0.940 150 R CB -0.148 30.083 30.300 -0.116 0.000 0.839 150 R HN 0.350 nan 8.270 nan 0.000 0.429 151 E N 0.194 120.307 120.200 -0.145 0.000 2.110 151 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 151 E C 1.874 178.416 176.600 -0.096 0.000 0.988 151 E CA 1.209 57.539 56.400 -0.117 0.000 0.804 151 E CB 0.070 29.688 29.700 -0.136 0.000 0.745 151 E HN 0.495 nan 8.360 nan 0.000 0.458 152 Q N 0.463 120.192 119.800 -0.118 0.000 2.403 152 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 152 Q C -0.332 175.632 176.000 -0.059 0.000 0.932 152 Q CA 0.022 55.779 55.803 -0.077 0.000 0.945 152 Q CB 0.325 29.014 28.738 -0.081 0.000 1.045 152 Q HN 0.101 nan 8.270 nan 0.000 0.511 153 D N 1.604 121.962 120.400 -0.070 0.000 2.735 153 D HA -0.172 4.467 4.640 -0.000 0.000 0.235 153 D C -1.011 175.262 176.300 -0.044 0.000 1.175 153 D CA 0.409 54.378 54.000 -0.052 0.000 0.683 153 D CB -0.983 39.800 40.800 -0.029 0.000 1.008 153 D HN 0.214 nan 8.370 nan 0.000 0.416 154 N N -0.428 118.225 118.700 -0.079 0.000 2.443 154 N HA 0.540 5.280 4.740 -0.000 0.000 0.295 154 N C 0.965 176.389 175.510 -0.144 0.000 1.076 154 N CA 0.343 53.340 53.050 -0.088 0.000 0.919 154 N CB 1.359 39.764 38.487 -0.136 0.000 1.176 154 N HN 0.198 nan 8.380 nan 0.000 0.487 155 G N 3.100 111.796 108.800 -0.173 0.000 3.371 155 G HA2 0.132 4.092 3.960 -0.000 0.000 0.248 155 G HA3 0.132 4.092 3.960 -0.000 0.000 0.248 155 G C 0.876 175.302 174.900 -0.790 0.000 1.161 155 G CA -0.261 44.664 45.100 -0.291 0.000 0.796 155 G HN 0.594 nan 8.290 nan 0.000 0.539 156 L N -1.516 119.211 121.223 -0.826 0.000 2.472 156 L HA 0.724 5.064 4.340 -0.000 0.000 0.260 156 L C -0.487 176.227 176.870 -0.259 0.000 1.209 156 L CA -0.686 53.754 54.840 -0.666 0.000 0.817 156 L CB 0.868 42.643 42.059 -0.473 0.000 1.106 156 L HN -0.160 nan 8.230 nan 0.000 0.479 157 R N 1.534 122.000 120.500 -0.058 0.000 2.795 157 R HA 0.544 4.884 4.340 -0.000 0.000 0.275 157 R C -1.410 174.967 176.300 0.129 0.000 0.981 157 R CA -0.530 55.558 56.100 -0.020 0.000 0.917 157 R CB 2.150 32.421 30.300 -0.048 0.000 1.202 157 R HN 0.868 nan 8.270 nan 0.000 0.469 158 Y N -1.159 119.132 120.300 -0.015 0.000 2.644 158 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 158 Y C -0.684 175.207 175.900 -0.015 0.000 1.119 158 Y CA -1.461 56.648 58.100 0.015 0.000 1.060 158 Y CB 1.064 39.521 38.460 -0.005 0.000 1.294 158 Y HN 0.202 nan 8.280 nan 0.000 0.472 159 I N 2.454 123.095 120.570 0.117 0.000 2.353 159 I HA 0.685 4.855 4.170 -0.000 0.000 0.293 159 I C -0.097 175.925 176.117 -0.158 0.000 0.992 159 I CA -0.912 60.372 61.300 -0.026 0.000 1.268 159 I CB 0.618 38.712 38.000 0.155 0.000 1.387 159 I HN 0.859 nan 8.210 nan 0.000 0.478 160 A N 4.948 127.616 122.820 -0.253 0.000 2.414 160 A HA 0.860 5.180 4.320 -0.000 0.000 0.306 160 A C -0.510 176.945 177.584 -0.216 0.000 1.054 160 A CA -0.655 51.236 52.037 -0.244 0.000 0.724 160 A CB 1.610 20.523 19.000 -0.146 0.000 1.267 160 A HN 0.799 nan 8.150 nan 0.000 0.418 161 A N 1.370 124.063 122.820 -0.212 0.000 2.274 161 A HA 0.728 5.048 4.320 -0.000 0.000 0.309 161 A C 0.638 178.277 177.584 0.092 0.000 1.226 161 A CA 0.236 52.246 52.037 -0.046 0.000 0.853 161 A CB 0.224 19.228 19.000 0.006 0.000 1.146 161 A HN 2.149 nan 8.150 nan 0.000 0.518 162 A N 1.852 124.697 122.820 0.041 0.000 2.280 162 A HA 0.561 4.881 4.320 -0.000 0.000 0.268 162 A C 0.490 177.954 177.584 -0.200 0.000 1.111 162 A CA -0.187 51.855 52.037 0.009 0.000 0.814 162 A CB 0.177 19.151 19.000 -0.043 0.000 1.093 162 A HN 1.699 nan 8.150 nan 0.000 0.498 163 V N 1.129 120.756 119.914 -0.477 0.000 2.686 163 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 163 V C -2.045 173.750 176.094 -0.499 0.000 1.055 163 V CA -1.537 60.148 62.300 -1.026 0.000 1.050 163 V CB 0.674 31.991 31.823 -0.844 0.000 0.984 163 V HN 0.819 nan 8.190 nan 0.000 0.482 164 P HA 0.389 nan 4.420 nan 0.000 0.269 164 P C -0.637 176.518 177.300 -0.241 0.000 1.209 164 P CA 0.036 62.986 63.100 -0.250 0.000 0.776 164 P CB 0.654 32.239 31.700 -0.192 0.000 0.876 165 T N -1.775 112.661 114.554 -0.197 0.000 2.681 165 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 165 T C -0.802 173.777 174.700 -0.201 0.000 1.157 165 T CA -0.766 61.215 62.100 -0.198 0.000 1.025 165 T CB 0.148 68.967 68.868 -0.082 0.000 1.441 165 T HN 0.081 nan 8.240 nan 0.000 0.504 166 Y N 1.230 121.511 120.300 -0.032 0.000 2.411 166 Y HA 0.515 5.065 4.550 -0.000 0.000 0.333 166 Y C 1.332 177.220 175.900 -0.021 0.000 1.186 166 Y CA 0.041 58.128 58.100 -0.022 0.000 1.381 166 Y CB 0.246 38.695 38.460 -0.017 0.000 1.273 166 Y HN 0.978 nan 8.280 nan 0.000 0.546 167 A N 2.567 125.473 122.820 0.143 0.000 2.498 167 A HA 0.483 4.803 4.320 -0.000 0.000 0.239 167 A C 0.549 178.172 177.584 0.065 0.000 1.068 167 A CA -0.111 51.969 52.037 0.073 0.000 0.766 167 A CB -0.382 18.652 19.000 0.057 0.000 1.003 167 A HN 0.938 nan 8.150 nan 0.000 0.497 168 A N 0.000 122.842 122.820 0.037 0.000 2.254 168 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 168 A CA 0.000 52.052 52.037 0.025 0.000 0.836 168 A CB 0.000 19.009 19.000 0.014 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486