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 3l8u_1_A DATA FIRST_RESID 15 DATA SEQUENCE LGRNHVVLFQ PQIPANTGNI ARTCAATNTS LHIIRPMGFP IDDKKMXXXX DATA SEQUENCE XXYWDXLDVH FYDSLNDFMN ICSGKLHLIT KFANKTYSDE NYDDSEHHYF DATA SEQUENCE LFGREDKGLP EEFMRQHSEK ALRIPVNDQH VRSLNLSNTV CMIVYEALRQ DATA SEQUENCE QDFIGLELSH T 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.745 176.870 -0.209 0.000 1.165 15 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 15 L CB 0.000 42.067 42.059 0.014 0.000 0.961 16 G N 4.636 113.224 108.800 -0.353 0.000 2.305 16 G HA2 0.460 4.404 3.960 -0.026 0.000 0.243 16 G HA3 0.460 4.404 3.960 -0.026 0.000 0.243 16 G C -0.276 174.468 174.900 -0.259 0.000 1.288 16 G CA 0.099 44.855 45.100 -0.573 0.000 0.901 16 G HN 0.984 nan 8.290 nan 0.000 0.516 17 R N 1.075 121.475 120.500 -0.167 0.000 2.846 17 R HA 0.417 4.741 4.340 -0.026 0.000 0.263 17 R C -1.168 175.175 176.300 0.072 0.000 1.080 17 R CA -1.146 54.961 56.100 0.011 0.000 0.961 17 R CB 0.996 31.287 30.300 -0.015 0.000 1.231 17 R HN 0.386 nan 8.270 nan 0.000 0.465 18 N N 0.728 119.406 118.700 -0.038 0.000 2.456 18 N HA 0.384 5.109 4.740 -0.026 0.000 0.296 18 N C -1.025 174.374 175.510 -0.185 0.000 1.102 18 N CA -0.349 52.740 53.050 0.066 0.000 0.924 18 N CB 1.098 39.677 38.487 0.153 0.000 1.186 18 N HN 0.453 nan 8.380 nan 0.000 0.492 19 H N -0.353 118.789 119.070 0.120 0.000 2.717 19 H HA 0.389 4.929 4.556 -0.028 0.000 0.366 19 H C -0.828 174.710 175.328 0.352 0.000 1.132 19 H CA -0.635 55.501 56.048 0.148 0.000 1.180 19 H CB 2.150 31.734 29.762 -0.296 0.000 1.678 19 H HN 0.103 nan 8.280 nan 0.000 0.537 20 V N 3.355 123.568 119.914 0.499 0.000 2.459 20 V HA 0.253 4.357 4.120 -0.026 0.000 0.295 20 V C -0.164 176.201 176.094 0.452 0.000 1.029 20 V CA -0.687 61.906 62.300 0.487 0.000 0.874 20 V CB 1.886 33.886 31.823 0.295 0.000 0.985 20 V HN 0.450 nan 8.190 nan 0.000 0.438 21 V N 6.442 126.593 119.914 0.395 0.000 2.407 21 V HA 0.481 4.585 4.120 -0.026 0.000 0.291 21 V C -0.369 175.849 176.094 0.207 0.000 1.018 21 V CA -0.527 61.864 62.300 0.152 0.000 0.842 21 V CB 1.637 33.283 31.823 -0.295 0.000 0.996 21 V HN 0.609 nan 8.190 nan 0.000 0.426 22 L N 5.052 126.367 121.223 0.154 0.000 2.272 22 L HA 0.515 4.839 4.340 -0.026 0.000 0.289 22 L C -0.600 176.354 176.870 0.141 0.000 1.032 22 L CA -0.385 54.556 54.840 0.169 0.000 0.810 22 L CB 1.426 43.549 42.059 0.107 0.000 1.205 22 L HN 0.590 nan 8.230 nan 0.000 0.422 23 F N 4.294 124.249 119.950 0.007 0.000 2.421 23 F HA 0.186 4.698 4.527 -0.025 0.000 0.358 23 F C 0.788 176.591 175.800 0.005 0.000 1.115 23 F CA -0.428 57.548 58.000 -0.041 0.000 1.160 23 F CB 0.238 39.190 39.000 -0.081 0.000 1.123 23 F HN 0.585 nan 8.300 nan 0.000 0.508 24 Q N 5.129 124.627 119.800 -0.504 0.000 2.431 24 Q HA -0.184 4.141 4.340 -0.026 0.000 0.344 24 Q C -2.291 173.616 176.000 -0.155 0.000 1.384 24 Q CA -0.048 55.499 55.803 -0.426 0.000 0.984 24 Q CB -1.555 26.747 28.738 -0.726 0.000 1.204 24 Q HN 0.407 nan 8.270 nan 0.000 0.392 25 P HA -0.136 nan 4.420 nan 0.000 0.264 25 P C 0.233 177.641 177.300 0.180 0.000 1.183 25 P CA 0.546 63.710 63.100 0.107 0.000 0.763 25 P CB 0.773 32.579 31.700 0.178 0.000 0.807 26 Q N 1.472 121.400 119.800 0.213 0.000 2.353 26 Q HA 0.230 4.554 4.340 -0.026 0.000 0.240 26 Q C 0.394 176.572 176.000 0.296 0.000 0.868 26 Q CA 0.581 56.523 55.803 0.232 0.000 0.944 26 Q CB 0.654 29.461 28.738 0.115 0.000 1.104 26 Q HN 0.477 nan 8.270 nan 0.000 0.531 27 I N 2.657 123.318 120.570 0.151 0.000 2.362 27 I HA 0.196 4.350 4.170 -0.026 0.000 0.289 27 I C -1.730 174.131 176.117 -0.426 0.000 0.994 27 I CA -2.272 58.977 61.300 -0.086 0.000 1.158 27 I CB 1.248 39.213 38.000 -0.057 0.000 1.315 27 I HN -0.225 nan 8.210 nan 0.000 0.451 28 P HA -0.170 nan 4.420 nan 0.000 0.214 28 P C 1.564 178.556 177.300 -0.514 0.000 1.163 28 P CA 1.793 64.156 63.100 -1.228 0.000 0.889 28 P CB 0.376 31.554 31.700 -0.871 0.000 0.790 29 A N -0.431 122.205 122.820 -0.306 0.000 1.940 29 A HA -0.249 4.055 4.320 -0.026 0.000 0.219 29 A C 2.173 179.683 177.584 -0.123 0.000 1.176 29 A CA 1.978 53.913 52.037 -0.171 0.000 0.631 29 A CB -1.466 17.462 19.000 -0.120 0.000 0.814 29 A HN 0.139 nan 8.150 nan 0.000 0.446 30 N N -0.371 118.258 118.700 -0.119 0.000 2.120 30 N HA -0.097 4.628 4.740 -0.026 0.000 0.188 30 N C 1.702 177.183 175.510 -0.048 0.000 1.024 30 N CA 1.900 54.909 53.050 -0.070 0.000 0.852 30 N CB -0.724 37.735 38.487 -0.048 0.000 1.003 30 N HN 0.493 nan 8.380 nan 0.000 0.424 31 T N -0.141 114.387 114.554 -0.045 0.000 2.821 31 T HA -0.031 4.303 4.350 -0.026 0.000 0.267 31 T C 1.880 176.596 174.700 0.026 0.000 1.046 31 T CA 1.278 63.404 62.100 0.044 0.000 1.139 31 T CB -0.539 68.477 68.868 0.247 0.000 0.871 31 T HN 0.369 nan 8.240 nan 0.000 0.454 32 G N 1.890 110.673 108.800 -0.029 0.000 2.408 32 G HA2 -0.219 3.725 3.960 -0.026 0.000 0.217 32 G HA3 -0.219 3.725 3.960 -0.026 0.000 0.217 32 G C 1.678 176.606 174.900 0.047 0.000 1.150 32 G CA 0.457 45.551 45.100 -0.009 0.000 0.776 32 G HN 0.380 nan 8.290 nan 0.000 0.542 33 N N 0.645 119.357 118.700 0.020 0.000 2.142 33 N HA -0.031 4.693 4.740 -0.026 0.000 0.186 33 N C 2.252 177.791 175.510 0.048 0.000 1.023 33 N CA 0.704 53.776 53.050 0.037 0.000 0.852 33 N CB -0.181 38.305 38.487 -0.003 0.000 0.998 33 N HN 0.336 nan 8.380 nan 0.000 0.424 34 I N 1.322 121.904 120.570 0.020 0.000 2.208 34 I HA -0.258 3.896 4.170 -0.026 0.000 0.245 34 I C 2.361 178.524 176.117 0.077 0.000 1.097 34 I CA 1.060 62.365 61.300 0.010 0.000 1.363 34 I CB -0.297 37.681 38.000 -0.036 0.000 1.051 34 I HN 0.052 nan 8.210 nan 0.000 0.413 35 A N 0.736 123.634 122.820 0.129 0.000 1.908 35 A HA -0.278 4.026 4.320 -0.026 0.000 0.218 35 A C 2.461 180.280 177.584 0.391 0.000 1.181 35 A CA 2.023 54.205 52.037 0.240 0.000 0.627 35 A CB -0.717 18.402 19.000 0.199 0.000 0.818 35 A HN 0.400 nan 8.150 nan 0.000 0.445 36 R N -0.901 119.837 120.500 0.396 0.000 2.081 36 R HA -0.122 4.202 4.340 -0.026 0.000 0.235 36 R C 2.094 178.422 176.300 0.046 0.000 1.131 36 R CA 2.042 58.316 56.100 0.289 0.000 0.960 36 R CB -0.643 29.824 30.300 0.278 0.000 0.856 36 R HN 0.481 nan 8.270 nan 0.000 0.436 37 T N 0.309 114.903 114.554 0.067 0.000 2.708 37 T HA -0.168 4.166 4.350 -0.026 0.000 0.266 37 T C 2.034 176.742 174.700 0.014 0.000 1.037 37 T CA 1.489 63.618 62.100 0.049 0.000 1.146 37 T CB -0.403 68.496 68.868 0.051 0.000 0.865 37 T HN 0.394 nan 8.240 nan 0.000 0.435 38 C N 1.739 121.057 119.300 0.030 0.000 2.413 38 C HA -0.021 4.423 4.460 -0.026 0.000 0.276 38 C C 3.238 178.208 174.990 -0.032 0.000 1.236 38 C CA 0.467 59.495 59.018 0.016 0.000 1.735 38 C CB -1.485 26.293 27.740 0.064 0.000 2.031 38 C HN 0.664 nan 8.230 nan 0.000 0.474 39 A N 0.381 123.158 122.820 -0.072 0.000 1.940 39 A HA 0.038 4.342 4.320 -0.026 0.000 0.219 39 A C 2.324 179.755 177.584 -0.256 0.000 1.176 39 A CA 2.118 53.990 52.037 -0.275 0.000 0.631 39 A CB -0.821 17.666 19.000 -0.856 0.000 0.814 39 A HN 0.620 nan 8.150 nan 0.000 0.446 40 A N -0.794 121.908 122.820 -0.196 0.000 2.066 40 A HA 0.040 4.344 4.320 -0.026 0.000 0.218 40 A C 2.090 179.632 177.584 -0.069 0.000 1.157 40 A CA 2.096 54.059 52.037 -0.123 0.000 0.670 40 A CB -0.694 18.282 19.000 -0.040 0.000 0.804 40 A HN 0.802 nan 8.150 nan 0.000 0.453 41 T N -5.202 109.300 114.554 -0.086 0.000 3.040 41 T HA 0.163 4.497 4.350 -0.026 0.000 0.266 41 T C 0.343 174.984 174.700 -0.098 0.000 1.005 41 T CA 0.306 62.334 62.100 -0.121 0.000 0.906 41 T CB -0.125 68.605 68.868 -0.230 0.000 1.082 41 T HN 0.332 nan 8.240 nan 0.000 0.531 42 N N 1.156 119.811 118.700 -0.075 0.000 2.747 42 N HA -0.116 4.608 4.740 -0.026 0.000 0.249 42 N C -0.764 174.709 175.510 -0.061 0.000 1.107 42 N CA 1.135 54.152 53.050 -0.054 0.000 0.707 42 N CB -2.077 36.387 38.487 -0.038 0.000 1.054 42 N HN 0.548 nan 8.380 nan 0.000 0.555 43 T N 0.363 114.881 114.554 -0.059 0.000 2.806 43 T HA 0.389 4.723 4.350 -0.026 0.000 0.290 43 T C 0.621 175.311 174.700 -0.017 0.000 0.966 43 T CA -0.296 61.772 62.100 -0.053 0.000 1.060 43 T CB 1.381 70.234 68.868 -0.024 0.000 0.927 43 T HN 0.040 nan 8.240 nan 0.000 0.485 44 S N 2.265 117.939 115.700 -0.043 0.000 2.580 44 S HA 0.436 4.890 4.470 -0.026 0.000 0.274 44 S C -0.294 174.397 174.600 0.152 0.000 1.329 44 S CA -0.711 57.528 58.200 0.065 0.000 1.036 44 S CB 0.442 63.755 63.200 0.190 0.000 0.919 44 S HN 0.523 nan 8.310 nan 0.000 0.515 45 L N 3.882 125.131 121.223 0.043 0.000 2.341 45 L HA 0.517 4.841 4.340 -0.026 0.000 0.278 45 L C -1.001 175.827 176.870 -0.069 0.000 1.005 45 L CA -0.083 54.799 54.840 0.069 0.000 0.818 45 L CB 1.053 43.126 42.059 0.024 0.000 1.259 45 L HN 0.665 nan 8.230 nan 0.000 0.418 46 H N 5.950 125.146 119.070 0.210 0.000 2.600 46 H HA 0.562 5.103 4.556 -0.026 0.000 0.357 46 H C -1.094 174.289 175.328 0.091 0.000 1.106 46 H CA -0.540 55.672 56.048 0.274 0.000 1.193 46 H CB 2.347 32.343 29.762 0.390 0.000 1.594 46 H HN 0.527 nan 8.280 nan 0.000 0.526 47 I N 3.973 124.625 120.570 0.138 0.000 2.533 47 I HA 0.163 4.317 4.170 -0.026 0.000 0.290 47 I C -0.376 175.867 176.117 0.210 0.000 1.056 47 I CA -0.743 60.581 61.300 0.042 0.000 1.057 47 I CB 2.234 40.120 38.000 -0.189 0.000 1.240 47 I HN 0.338 nan 8.210 nan 0.000 0.423 48 I N 5.839 126.491 120.570 0.137 0.000 2.304 48 I HA 0.371 4.526 4.170 -0.026 0.000 0.291 48 I C 0.502 176.632 176.117 0.022 0.000 1.018 48 I CA -0.435 60.950 61.300 0.142 0.000 1.260 48 I CB 0.621 38.691 38.000 0.116 0.000 1.390 48 I HN 0.539 nan 8.210 nan 0.000 0.475 49 R N 6.806 127.354 120.500 0.081 0.000 2.582 49 R HA 0.365 4.690 4.340 -0.026 0.000 0.271 49 R C -2.230 174.016 176.300 -0.089 0.000 1.078 49 R CA -1.131 54.973 56.100 0.006 0.000 1.127 49 R CB 0.265 30.590 30.300 0.041 0.000 1.038 49 R HN 0.418 nan 8.270 nan 0.000 0.500 50 P HA 0.189 nan 4.420 nan 0.000 0.290 50 P C -0.694 176.492 177.300 -0.191 0.000 1.275 50 P CA -0.504 62.516 63.100 -0.134 0.000 0.841 50 P CB 0.955 32.586 31.700 -0.115 0.000 1.042 51 M N 0.967 120.429 119.600 -0.230 0.000 2.226 51 M HA 0.240 4.705 4.480 -0.026 0.000 0.324 51 M C 1.739 177.852 176.300 -0.311 0.000 1.112 51 M CA 0.211 55.294 55.300 -0.361 0.000 1.176 51 M CB 0.166 32.358 32.600 -0.680 0.000 1.430 51 M HN 0.494 nan 8.290 nan 0.000 0.462 52 G N 1.593 110.272 108.800 -0.202 0.000 3.088 52 G HA2 0.264 4.208 3.960 -0.026 0.000 0.212 52 G HA3 0.264 4.208 3.960 -0.026 0.000 0.212 52 G C -0.320 174.636 174.900 0.094 0.000 1.173 52 G CA -0.046 45.044 45.100 -0.016 0.000 0.779 52 G HN 0.650 nan 8.290 nan 0.000 0.540 53 F N -1.093 118.848 119.950 -0.016 0.000 2.601 53 F HA 0.712 5.223 4.527 -0.027 0.000 0.309 53 F C -2.690 173.100 175.800 -0.016 0.000 1.089 53 F CA -3.491 54.501 58.000 -0.014 0.000 0.940 53 F CB 0.684 39.677 39.000 -0.012 0.000 1.273 53 F HN -0.225 nan 8.300 nan 0.000 0.450 54 P HA 0.242 nan 4.420 nan 0.000 0.275 54 P C -0.585 176.817 177.300 0.171 0.000 1.227 54 P CA -0.191 62.954 63.100 0.076 0.000 0.781 54 P CB 1.303 33.039 31.700 0.060 0.000 0.906 55 I N 3.140 123.748 120.570 0.063 0.000 2.308 55 I HA 0.094 4.248 4.170 -0.026 0.000 0.293 55 I C 0.728 176.873 176.117 0.047 0.000 1.078 55 I CA 0.091 61.443 61.300 0.088 0.000 1.292 55 I CB -0.351 37.656 38.000 0.013 0.000 1.423 55 I HN 0.366 nan 8.210 nan 0.000 0.493 56 D N 6.108 126.543 120.400 0.058 0.000 2.427 56 D HA 0.024 4.648 4.640 -0.026 0.000 0.226 56 D C 0.832 177.130 176.300 -0.004 0.000 1.076 56 D CA -0.334 53.677 54.000 0.019 0.000 0.849 56 D CB 1.440 42.251 40.800 0.019 0.000 1.052 56 D HN 0.426 nan 8.370 nan 0.000 0.515 57 D N 3.290 123.681 120.400 -0.015 0.000 2.160 57 D HA -0.215 4.410 4.640 -0.026 0.000 0.189 57 D C 1.601 177.881 176.300 -0.033 0.000 1.003 57 D CA 1.209 55.192 54.000 -0.028 0.000 0.846 57 D CB 0.514 41.298 40.800 -0.028 0.000 0.949 57 D HN 0.387 nan 8.370 nan 0.000 0.446 58 K N 0.531 120.914 120.400 -0.027 0.000 2.026 58 K HA -0.114 4.190 4.320 -0.026 0.000 0.208 58 K C 2.266 178.846 176.600 -0.033 0.000 1.048 58 K CA 0.810 57.080 56.287 -0.028 0.000 0.929 58 K CB -0.277 32.210 32.500 -0.021 0.000 0.713 58 K HN 0.238 nan 8.250 nan 0.000 0.439 59 K N -0.181 120.201 120.400 -0.031 0.000 2.063 59 K HA -0.102 4.202 4.320 -0.026 0.000 0.208 59 K C 0.506 177.073 176.600 -0.054 0.000 1.048 59 K CA 0.898 57.162 56.287 -0.038 0.000 0.928 59 K CB -0.051 32.429 32.500 -0.034 0.000 0.713 59 K HN 0.094 nan 8.250 nan 0.000 0.442 68 W N 0.846 122.149 121.300 0.005 0.000 2.862 68 W HA 0.603 5.247 4.660 -0.026 0.000 0.376 68 W C -0.316 176.204 176.519 0.000 0.000 1.028 68 W CA -0.854 56.492 57.345 0.003 0.000 1.757 68 W CB -0.251 29.210 29.460 0.002 0.000 1.128 68 W HN 0.055 nan 8.180 nan 0.000 0.566 72 D N 0.581 120.985 120.400 0.006 0.000 2.441 72 D HA 0.586 5.210 4.640 -0.026 0.000 0.221 72 D C -0.922 175.235 176.300 -0.238 0.000 1.156 72 D CA 0.162 54.112 54.000 -0.084 0.000 0.896 72 D CB 0.604 41.414 40.800 0.017 0.000 1.028 72 D HN 0.562 nan 8.370 nan 0.000 0.509 73 V N 5.055 124.741 119.914 -0.379 0.000 2.555 73 V HA 0.441 4.545 4.120 -0.026 0.000 0.302 73 V C -0.137 175.552 176.094 -0.675 0.000 1.038 73 V CA -0.819 61.222 62.300 -0.432 0.000 0.887 73 V CB 1.877 33.556 31.823 -0.241 0.000 0.991 73 V HN 0.550 nan 8.190 nan 0.000 0.434 74 H N 3.466 122.330 119.070 -0.344 0.000 2.717 74 H HA 0.570 5.110 4.556 -0.026 0.000 0.366 74 H C -1.460 173.582 175.328 -0.477 0.000 1.132 74 H CA -0.407 55.478 56.048 -0.271 0.000 1.180 74 H CB 2.192 31.887 29.762 -0.112 0.000 1.678 74 H HN 0.479 nan 8.280 nan 0.000 0.537 75 F N 1.236 121.046 119.950 -0.234 0.000 2.538 75 F HA 0.451 4.963 4.527 -0.025 0.000 0.325 75 F C -0.601 174.874 175.800 -0.542 0.000 1.066 75 F CA -0.662 57.212 58.000 -0.210 0.000 0.946 75 F CB 1.546 40.481 39.000 -0.108 0.000 1.199 75 F HN 0.373 nan 8.300 nan 0.000 0.473 76 Y N 0.051 120.525 120.300 0.289 0.000 2.492 76 Y HA 0.258 4.793 4.550 -0.025 0.000 0.346 76 Y C 0.313 176.303 175.900 0.150 0.000 0.997 76 Y CA -1.100 57.126 58.100 0.209 0.000 1.025 76 Y CB 1.290 39.886 38.460 0.227 0.000 1.263 76 Y HN 0.462 nan 8.280 nan 0.000 0.454 77 D N 0.720 121.266 120.400 0.244 0.000 2.264 77 D HA -0.023 4.601 4.640 -0.026 0.000 0.208 77 D C 0.238 176.626 176.300 0.147 0.000 0.966 77 D CA 1.426 55.515 54.000 0.148 0.000 0.864 77 D CB 0.251 41.116 40.800 0.109 0.000 0.933 77 D HN 0.457 nan 8.370 nan 0.000 0.499 78 S N -1.836 113.986 115.700 0.202 0.000 2.595 78 S HA 0.182 4.636 4.470 -0.026 0.000 0.270 78 S C 0.280 174.986 174.600 0.176 0.000 1.145 78 S CA -0.799 57.504 58.200 0.171 0.000 0.825 78 S CB 0.854 64.134 63.200 0.132 0.000 1.107 78 S HN -0.144 nan 8.310 nan 0.000 0.461 79 L N 2.001 123.302 121.223 0.130 0.000 2.017 79 L HA 0.047 4.372 4.340 -0.026 0.000 0.208 79 L C 2.370 179.288 176.870 0.079 0.000 1.073 79 L CA 2.201 57.043 54.840 0.004 0.000 0.745 79 L CB -1.618 40.259 42.059 -0.304 0.000 0.894 79 L HN 0.954 nan 8.230 nan 0.000 0.432 80 N N -0.186 118.572 118.700 0.096 0.000 2.137 80 N HA -0.239 4.485 4.740 -0.026 0.000 0.190 80 N C 1.621 177.172 175.510 0.068 0.000 1.017 80 N CA 1.714 54.822 53.050 0.098 0.000 0.859 80 N CB -0.159 38.384 38.487 0.093 0.000 1.002 80 N HN 0.410 nan 8.380 nan 0.000 0.428 81 D N -1.330 119.136 120.400 0.109 0.000 2.097 81 D HA -0.136 4.488 4.640 -0.026 0.000 0.195 81 D C 1.702 178.068 176.300 0.110 0.000 0.989 81 D CA 0.923 55.012 54.000 0.147 0.000 0.827 81 D CB -0.259 40.692 40.800 0.251 0.000 0.966 81 D HN 0.323 nan 8.370 nan 0.000 0.456 82 F N 0.454 120.312 119.950 -0.153 0.000 2.134 82 F HA -0.163 4.347 4.527 -0.028 0.000 0.299 82 F C 1.918 177.475 175.800 -0.406 0.000 1.097 82 F CA 1.177 58.804 58.000 -0.621 0.000 1.264 82 F CB -0.201 38.270 39.000 -0.882 0.000 1.001 82 F HN -0.068 nan 8.300 nan 0.000 0.479 83 M N 0.614 119.949 119.600 -0.441 0.000 2.296 83 M HA -0.157 4.307 4.480 -0.026 0.000 0.265 83 M C 1.487 177.568 176.300 -0.365 0.000 1.064 83 M CA 1.052 56.080 55.300 -0.453 0.000 1.109 83 M CB -1.443 31.104 32.600 -0.088 0.000 1.396 83 M HN 0.236 nan 8.290 nan 0.000 0.430 84 N N 0.544 119.103 118.700 -0.234 0.000 2.331 84 N HA 0.029 4.753 4.740 -0.026 0.000 0.180 84 N C 1.637 177.022 175.510 -0.208 0.000 1.019 84 N CA 1.024 53.976 53.050 -0.164 0.000 0.881 84 N CB -0.042 38.405 38.487 -0.068 0.000 0.972 84 N HN 0.427 nan 8.380 nan 0.000 0.435 85 I N -0.552 119.844 120.570 -0.289 0.000 3.708 85 I HA 0.084 4.238 4.170 -0.026 0.000 0.302 85 I C 0.633 176.461 176.117 -0.482 0.000 1.255 85 I CA -0.196 60.948 61.300 -0.260 0.000 1.362 85 I CB 0.283 38.261 38.000 -0.037 0.000 1.100 85 I HN -0.017 nan 8.210 nan 0.000 0.434 86 C N 1.737 120.502 119.300 -0.892 0.000 2.633 86 C HA 0.288 4.732 4.460 -0.026 0.000 0.415 86 C C 0.795 175.364 174.990 -0.701 0.000 1.393 86 C CA 0.112 58.408 59.018 -1.204 0.000 1.700 86 C CB -0.785 25.916 27.740 -1.732 0.000 2.541 86 C HN 0.366 nan 8.230 nan 0.000 0.603 87 S N 3.807 119.185 115.700 -0.536 0.000 2.707 87 S HA 0.788 5.242 4.470 -0.026 0.000 0.303 87 S C 0.038 174.581 174.600 -0.094 0.000 1.132 87 S CA 0.497 58.536 58.200 -0.268 0.000 1.046 87 S CB 0.605 63.704 63.200 -0.169 0.000 1.004 87 S HN 1.846 nan 8.310 nan 0.000 0.483 88 G N 4.393 113.138 108.800 -0.092 0.000 2.366 88 G HA2 0.116 4.060 3.960 -0.026 0.000 0.190 88 G HA3 0.116 4.060 3.960 -0.026 0.000 0.190 88 G C -1.888 172.945 174.900 -0.111 0.000 1.299 88 G CA -0.819 44.278 45.100 -0.006 0.000 1.056 88 G HN 0.642 nan 8.290 nan 0.000 0.468 89 K N 0.211 120.512 120.400 -0.164 0.000 2.213 89 K HA 0.628 4.932 4.320 -0.026 0.000 0.270 89 K C -1.077 175.281 176.600 -0.403 0.000 1.002 89 K CA -0.594 55.517 56.287 -0.293 0.000 0.868 89 K CB 2.320 34.633 32.500 -0.311 0.000 1.093 89 K HN 0.428 nan 8.250 nan 0.000 0.454 90 L N 3.688 124.640 121.223 -0.452 0.000 2.317 90 L HA 0.344 4.669 4.340 -0.026 0.000 0.281 90 L C -1.097 175.428 176.870 -0.576 0.000 1.024 90 L CA -0.154 54.447 54.840 -0.398 0.000 0.810 90 L CB 0.883 42.798 42.059 -0.240 0.000 1.240 90 L HN 0.578 nan 8.230 nan 0.000 0.427 91 H N 5.819 124.860 119.070 -0.047 0.000 2.658 91 H HA 0.424 4.964 4.556 -0.027 0.000 0.337 91 H C -1.128 174.205 175.328 0.010 0.000 1.009 91 H CA -0.753 55.306 56.048 0.019 0.000 1.231 91 H CB 1.836 31.652 29.762 0.090 0.000 1.508 91 H HN 0.412 nan 8.280 nan 0.000 0.517 92 L N 4.275 125.564 121.223 0.110 0.000 2.276 92 L HA 0.177 4.501 4.340 -0.026 0.000 0.286 92 L C 0.110 176.986 176.870 0.010 0.000 1.061 92 L CA -0.330 54.534 54.840 0.040 0.000 0.807 92 L CB 0.671 42.771 42.059 0.069 0.000 1.177 92 L HN 0.474 nan 8.230 nan 0.000 0.429 93 I N 3.388 123.875 120.570 -0.138 0.000 2.291 93 I HA 0.353 4.507 4.170 -0.026 0.000 0.292 93 I C 0.601 176.688 176.117 -0.051 0.000 1.064 93 I CA -0.086 61.132 61.300 -0.138 0.000 1.269 93 I CB 0.275 38.031 38.000 -0.406 0.000 1.418 93 I HN 0.668 nan 8.210 nan 0.000 0.485 94 T N 2.322 116.869 114.554 -0.012 0.000 2.865 94 T HA 0.477 4.812 4.350 -0.026 0.000 0.294 94 T C 0.744 175.378 174.700 -0.111 0.000 1.119 94 T CA -0.832 61.246 62.100 -0.036 0.000 1.007 94 T CB 2.480 71.354 68.868 0.010 0.000 1.225 94 T HN 0.459 nan 8.240 nan 0.000 0.515 95 K N -0.506 119.713 120.400 -0.302 0.000 2.228 95 K HA 0.138 4.442 4.320 -0.026 0.000 0.202 95 K C 0.222 176.516 176.600 -0.510 0.000 1.051 95 K CA 1.084 57.030 56.287 -0.567 0.000 0.960 95 K CB -0.131 31.670 32.500 -1.166 0.000 0.743 95 K HN 0.518 nan 8.250 nan 0.000 0.458 96 F N 0.323 120.304 119.950 0.052 0.000 2.698 96 F HA 0.332 4.842 4.527 -0.028 0.000 0.304 96 F C 0.461 176.287 175.800 0.044 0.000 1.108 96 F CA -1.212 56.815 58.000 0.044 0.000 1.263 96 F CB -0.092 38.929 39.000 0.037 0.000 1.013 96 F HN -0.205 nan 8.300 nan 0.000 0.532 97 A N 0.338 123.256 122.820 0.163 0.000 2.498 97 A HA 0.122 4.426 4.320 -0.026 0.000 0.239 97 A C 0.775 178.430 177.584 0.119 0.000 1.068 97 A CA -0.194 51.919 52.037 0.127 0.000 0.766 97 A CB -0.176 18.885 19.000 0.101 0.000 1.003 97 A HN 0.539 nan 8.150 nan 0.000 0.497 98 N N 0.806 119.563 118.700 0.095 0.000 2.652 98 N HA 0.159 4.884 4.740 -0.026 0.000 0.259 98 N C -0.359 175.189 175.510 0.062 0.000 1.240 98 N CA 0.176 53.271 53.050 0.075 0.000 0.951 98 N CB 0.001 38.522 38.487 0.056 0.000 1.281 98 N HN 0.609 nan 8.380 nan 0.000 0.507 99 K N 0.024 120.468 120.400 0.072 0.000 2.557 99 K HA 0.232 4.536 4.320 -0.026 0.000 0.261 99 K C -1.398 175.250 176.600 0.081 0.000 0.932 99 K CA -0.532 55.791 56.287 0.060 0.000 0.829 99 K CB 1.622 34.154 32.500 0.054 0.000 1.358 99 K HN -0.158 nan 8.250 nan 0.000 0.430 100 T N 3.777 118.365 114.554 0.057 0.000 2.845 100 T HA 0.098 4.432 4.350 -0.026 0.000 0.288 100 T C 0.979 175.707 174.700 0.046 0.000 0.980 100 T CA -0.287 61.861 62.100 0.080 0.000 1.071 100 T CB 0.281 69.161 68.868 0.019 0.000 0.941 100 T HN 0.621 nan 8.240 nan 0.000 0.487 101 Y N 2.443 122.790 120.300 0.078 0.000 2.132 101 Y HA -0.254 4.288 4.550 -0.013 0.000 0.280 101 Y C 2.221 178.212 175.900 0.152 0.000 1.193 101 Y CA 1.719 59.895 58.100 0.127 0.000 1.157 101 Y CB -1.051 37.470 38.460 0.101 0.000 0.966 101 Y HN 0.586 nan 8.280 nan 0.000 0.511 102 S N -1.290 113.834 115.700 -0.959 0.000 2.561 102 S HA -0.054 4.400 4.470 -0.026 0.000 0.225 102 S C 0.960 175.388 174.600 -0.288 0.000 0.977 102 S CA 0.625 58.456 58.200 -0.615 0.000 0.926 102 S CB -0.157 62.591 63.200 -0.753 0.000 0.769 102 S HN 0.537 nan 8.310 nan 0.000 0.533 103 D N 1.198 121.462 120.400 -0.228 0.000 2.354 103 D HA 0.154 4.778 4.640 -0.026 0.000 0.209 103 D C 0.487 176.675 176.300 -0.187 0.000 1.015 103 D CA 0.299 54.202 54.000 -0.161 0.000 0.867 103 D CB 0.015 40.752 40.800 -0.104 0.000 0.933 103 D HN 0.518 nan 8.370 nan 0.000 0.520 104 E N 1.215 121.263 120.200 -0.254 0.000 2.373 104 E HA 0.038 4.373 4.350 -0.026 0.000 0.267 104 E C -0.156 176.014 176.600 -0.717 0.000 1.032 104 E CA -0.361 55.783 56.400 -0.426 0.000 0.889 104 E CB 0.463 29.897 29.700 -0.442 0.000 0.984 104 E HN -0.208 nan 8.360 nan 0.000 0.425 105 N N 3.549 121.927 118.700 -0.536 0.000 2.414 105 N HA 0.078 4.802 4.740 -0.026 0.000 0.256 105 N C -1.009 174.202 175.510 -0.497 0.000 1.029 105 N CA -0.014 52.782 53.050 -0.424 0.000 0.948 105 N CB 0.259 38.642 38.487 -0.173 0.000 1.102 105 N HN 0.469 nan 8.380 nan 0.000 0.496 106 Y N 0.046 120.270 120.300 -0.128 0.000 2.467 106 Y HA 0.216 4.763 4.550 -0.005 0.000 0.250 106 Y C 0.666 176.468 175.900 -0.163 0.000 1.155 106 Y CA -0.502 57.405 58.100 -0.321 0.000 1.249 106 Y CB 0.229 38.467 38.460 -0.370 0.000 1.146 106 Y HN 0.448 nan 8.280 nan 0.000 0.524 107 D N 2.216 122.629 120.400 0.021 0.000 2.688 107 D HA 0.104 4.728 4.640 -0.026 0.000 0.228 107 D C -0.706 175.631 176.300 0.061 0.000 1.116 107 D CA 0.223 54.240 54.000 0.029 0.000 1.023 107 D CB -0.583 40.216 40.800 -0.002 0.000 1.100 107 D HN 0.496 nan 8.370 nan 0.000 0.487 108 D N -2.385 118.088 120.400 0.121 0.000 2.895 108 D HA 0.246 4.870 4.640 -0.026 0.000 0.320 108 D C -0.072 176.296 176.300 0.114 0.000 1.249 108 D CA -0.640 53.431 54.000 0.119 0.000 0.997 108 D CB 0.112 41.000 40.800 0.148 0.000 1.430 108 D HN -0.122 nan 8.370 nan 0.000 0.558 109 S N -1.605 114.139 115.700 0.073 0.000 2.575 109 S HA 0.203 4.657 4.470 -0.026 0.000 0.237 109 S C 0.079 174.668 174.600 -0.018 0.000 0.975 109 S CA -0.652 57.563 58.200 0.025 0.000 0.960 109 S CB -0.258 62.944 63.200 0.005 0.000 0.822 109 S HN 0.336 nan 8.310 nan 0.000 0.472 110 E N 1.848 122.058 120.200 0.016 0.000 2.349 110 E HA 0.194 4.528 4.350 -0.026 0.000 0.262 110 E C -0.599 175.916 176.600 -0.141 0.000 1.088 110 E CA -0.258 56.081 56.400 -0.101 0.000 0.899 110 E CB 0.456 30.030 29.700 -0.210 0.000 1.044 110 E HN 0.472 nan 8.360 nan 0.000 0.420 111 H N 1.054 120.092 119.070 -0.053 0.000 2.886 111 H HA 0.062 4.602 4.556 -0.026 0.000 0.329 111 H C -0.181 175.024 175.328 -0.204 0.000 1.044 111 H CA 0.534 56.574 56.048 -0.013 0.000 1.456 111 H CB 0.332 30.111 29.762 0.028 0.000 1.464 111 H HN 0.190 nan 8.280 nan 0.000 0.573 112 H N 3.934 123.097 119.070 0.156 0.000 2.511 112 H HA 0.122 4.662 4.556 -0.028 0.000 0.328 112 H C -0.773 174.449 175.328 -0.176 0.000 1.044 112 H CA -0.438 55.614 56.048 0.008 0.000 1.212 112 H CB 0.728 30.504 29.762 0.023 0.000 1.428 112 H HN 0.659 nan 8.280 nan 0.000 0.483 113 Y N 2.532 122.735 120.300 -0.162 0.000 2.331 113 Y HA 0.213 4.746 4.550 -0.028 0.000 0.338 113 Y C -0.372 175.390 175.900 -0.230 0.000 0.992 113 Y CA -0.741 57.308 58.100 -0.084 0.000 1.121 113 Y CB 0.884 39.316 38.460 -0.048 0.000 1.184 113 Y HN 0.436 nan 8.280 nan 0.000 0.469 114 F N 4.676 124.823 119.950 0.329 0.000 2.332 114 F HA 0.350 4.858 4.527 -0.032 0.000 0.368 114 F C -0.518 175.280 175.800 -0.003 0.000 1.110 114 F CA -0.834 57.251 58.000 0.143 0.000 1.087 114 F CB 0.949 40.059 39.000 0.184 0.000 1.235 114 F HN 0.267 nan 8.300 nan 0.000 0.470 115 L N 5.152 126.347 121.223 -0.046 0.000 2.282 115 L HA 0.632 4.956 4.340 -0.026 0.000 0.288 115 L C -1.494 175.221 176.870 -0.258 0.000 1.033 115 L CA -0.386 54.410 54.840 -0.073 0.000 0.807 115 L CB 0.222 42.231 42.059 -0.084 0.000 1.209 115 L HN 0.325 nan 8.230 nan 0.000 0.423 116 F N 3.481 123.481 119.950 0.084 0.000 2.482 116 F HA 0.689 5.201 4.527 -0.025 0.000 0.331 116 F C 1.076 176.936 175.800 0.100 0.000 1.115 116 F CA -0.447 57.605 58.000 0.088 0.000 0.955 116 F CB 1.700 40.752 39.000 0.087 0.000 1.136 116 F HN 0.659 nan 8.300 nan 0.000 0.452 117 G N 2.074 111.023 108.800 0.248 0.000 2.653 117 G HA2 0.335 4.279 3.960 -0.026 0.000 0.265 117 G HA3 0.335 4.279 3.960 -0.026 0.000 0.265 117 G C -0.169 174.895 174.900 0.274 0.000 1.237 117 G CA -0.857 44.391 45.100 0.246 0.000 0.946 117 G HN 0.605 nan 8.290 nan 0.000 0.522 118 R N -0.453 120.225 120.500 0.297 0.000 2.679 118 R HA 0.087 4.411 4.340 -0.026 0.000 0.268 118 R C 1.302 177.685 176.300 0.139 0.000 1.044 118 R CA -0.040 56.173 56.100 0.188 0.000 1.105 118 R CB 0.642 31.043 30.300 0.168 0.000 0.989 118 R HN 0.628 nan 8.270 nan 0.000 0.447 119 E N 1.223 121.486 120.200 0.104 0.000 2.085 119 E HA -0.239 4.095 4.350 -0.026 0.000 0.194 119 E C 1.258 177.902 176.600 0.072 0.000 0.994 119 E CA 1.959 58.406 56.400 0.078 0.000 0.801 119 E CB 0.006 29.741 29.700 0.059 0.000 0.743 119 E HN 0.659 nan 8.360 nan 0.000 0.453 120 D N -0.403 120.043 120.400 0.076 0.000 2.240 120 D HA -0.057 4.567 4.640 -0.026 0.000 0.206 120 D C 1.287 177.636 176.300 0.082 0.000 0.963 120 D CA 0.886 54.928 54.000 0.070 0.000 0.863 120 D CB -0.007 40.830 40.800 0.062 0.000 0.973 120 D HN 0.059 nan 8.370 nan 0.000 0.501 121 K N -0.661 119.801 120.400 0.104 0.000 2.491 121 K HA 0.372 4.676 4.320 -0.026 0.000 0.211 121 K C 0.926 177.603 176.600 0.129 0.000 1.210 121 K CA 0.340 56.698 56.287 0.117 0.000 1.003 121 K CB 1.984 34.566 32.500 0.136 0.000 1.009 121 K HN 0.216 nan 8.250 nan 0.000 0.577 122 G N 1.720 110.602 108.800 0.137 0.000 2.539 122 G HA2 -0.301 3.643 3.960 -0.026 0.000 0.256 122 G HA3 -0.301 3.643 3.960 -0.026 0.000 0.256 122 G C -0.557 174.424 174.900 0.135 0.000 1.233 122 G CA -0.473 44.702 45.100 0.125 0.000 0.936 122 G HN 0.070 nan 8.290 nan 0.000 0.571 123 L N 1.661 122.902 121.223 0.030 0.000 2.344 123 L HA 0.515 4.839 4.340 -0.026 0.000 0.272 123 L C -1.835 174.966 176.870 -0.115 0.000 1.035 123 L CA -1.951 52.785 54.840 -0.173 0.000 0.807 123 L CB 1.680 43.654 42.059 -0.141 0.000 1.237 123 L HN 0.366 nan 8.230 nan 0.000 0.442 124 P HA 0.072 nan 4.420 nan 0.000 0.265 124 P C 0.442 177.772 177.300 0.051 0.000 1.193 124 P CA 0.201 63.274 63.100 -0.045 0.000 0.765 124 P CB 0.635 32.290 31.700 -0.074 0.000 0.823 125 E N 2.071 122.313 120.200 0.069 0.000 2.204 125 E HA -0.151 4.183 4.350 -0.026 0.000 0.194 125 E C 2.028 178.673 176.600 0.074 0.000 0.989 125 E CA 1.837 58.283 56.400 0.077 0.000 0.824 125 E CB -1.425 28.316 29.700 0.069 0.000 0.756 125 E HN 0.631 nan 8.360 nan 0.000 0.477 126 E N -0.382 119.865 120.200 0.078 0.000 2.047 126 E HA -0.041 4.293 4.350 -0.026 0.000 0.191 126 E C 1.882 178.533 176.600 0.084 0.000 0.987 126 E CA 1.164 57.603 56.400 0.065 0.000 0.799 126 E CB -0.875 28.864 29.700 0.066 0.000 0.752 126 E HN 0.684 nan 8.360 nan 0.000 0.449 127 F N 0.290 120.236 119.950 -0.006 0.000 2.134 127 F HA -0.082 4.429 4.527 -0.026 0.000 0.299 127 F C 2.546 178.395 175.800 0.082 0.000 1.097 127 F CA 2.075 60.103 58.000 0.047 0.000 1.264 127 F CB -0.103 38.879 39.000 -0.030 0.000 1.001 127 F HN 0.121 nan 8.300 nan 0.000 0.479 128 M N -0.164 119.537 119.600 0.169 0.000 2.213 128 M HA -0.198 4.266 4.480 -0.026 0.000 0.263 128 M C 2.589 178.887 176.300 -0.003 0.000 1.062 128 M CA 1.862 57.216 55.300 0.090 0.000 1.105 128 M CB -0.465 32.200 32.600 0.109 0.000 1.385 128 M HN 0.243 nan 8.290 nan 0.000 0.417 129 R N 0.276 120.761 120.500 -0.025 0.000 2.062 129 R HA -0.073 4.251 4.340 -0.026 0.000 0.229 129 R C 1.997 178.204 176.300 -0.155 0.000 1.128 129 R CA 2.000 58.063 56.100 -0.062 0.000 0.960 129 R CB -2.036 28.239 30.300 -0.041 0.000 0.855 129 R HN 0.590 nan 8.270 nan 0.000 0.432 130 Q N 0.485 120.129 119.800 -0.259 0.000 2.181 130 Q HA -0.167 4.158 4.340 -0.026 0.000 0.205 130 Q C 1.773 177.379 176.000 -0.656 0.000 0.980 130 Q CA 2.087 57.601 55.803 -0.483 0.000 0.862 130 Q CB -0.568 27.791 28.738 -0.632 0.000 0.905 130 Q HN 0.986 nan 8.270 nan 0.000 0.429 131 H N -0.633 118.244 119.070 -0.322 0.000 2.486 131 H HA 0.252 4.792 4.556 -0.028 0.000 0.284 131 H C 2.123 177.355 175.328 -0.159 0.000 1.103 131 H CA 0.335 56.201 56.048 -0.303 0.000 1.089 131 H CB 0.755 30.200 29.762 -0.529 0.000 1.603 131 H HN 0.618 nan 8.280 nan 0.000 0.557 132 S N 0.574 116.244 115.700 -0.050 0.000 2.400 132 S HA -0.253 4.202 4.470 -0.026 0.000 0.232 132 S C 1.754 176.362 174.600 0.014 0.000 1.025 132 S CA 1.521 59.719 58.200 -0.003 0.000 0.993 132 S CB -0.105 63.090 63.200 -0.009 0.000 0.808 132 S HN 0.616 nan 8.310 nan 0.000 0.478 133 E N 1.718 121.915 120.200 -0.004 0.000 2.472 133 E HA 0.005 4.339 4.350 -0.026 0.000 0.200 133 E C 1.535 178.155 176.600 0.032 0.000 1.046 133 E CA 0.800 57.206 56.400 0.010 0.000 0.871 133 E CB -0.368 29.327 29.700 -0.009 0.000 0.806 133 E HN 0.608 nan 8.360 nan 0.000 0.533 134 K N 0.377 120.800 120.400 0.039 0.000 2.374 134 K HA 0.318 4.622 4.320 -0.026 0.000 0.196 134 K C 0.296 176.958 176.600 0.103 0.000 1.023 134 K CA 0.218 56.539 56.287 0.057 0.000 1.103 134 K CB 0.681 33.186 32.500 0.008 0.000 0.848 134 K HN 0.154 nan 8.250 nan 0.000 0.528 135 A N 1.633 124.506 122.820 0.089 0.000 2.354 135 A HA 0.539 4.843 4.320 -0.026 0.000 0.269 135 A C -0.394 177.262 177.584 0.120 0.000 1.109 135 A CA -0.280 51.816 52.037 0.099 0.000 0.800 135 A CB 0.291 19.341 19.000 0.083 0.000 1.045 135 A HN 0.176 nan 8.150 nan 0.000 0.489 136 L N 1.761 123.063 121.223 0.131 0.000 2.409 136 L HA 0.653 4.977 4.340 -0.026 0.000 0.262 136 L C 0.168 177.115 176.870 0.128 0.000 0.992 136 L CA -0.834 54.098 54.840 0.152 0.000 0.817 136 L CB 2.286 44.478 42.059 0.221 0.000 1.350 136 L HN 1.011 nan 8.230 nan 0.000 0.411 137 R N 1.636 122.220 120.500 0.140 0.000 2.832 137 R HA 0.764 5.088 4.340 -0.026 0.000 0.271 137 R C -1.201 175.203 176.300 0.173 0.000 0.996 137 R CA -0.797 55.367 56.100 0.107 0.000 0.977 137 R CB 1.710 32.053 30.300 0.070 0.000 1.168 137 R HN 0.490 nan 8.270 nan 0.000 0.482 138 I N 2.565 123.175 120.570 0.066 0.000 2.297 138 I HA 0.278 4.432 4.170 -0.026 0.000 0.291 138 I C -2.004 174.153 176.117 0.065 0.000 1.033 138 I CA -2.470 58.845 61.300 0.025 0.000 1.253 138 I CB 1.464 39.358 38.000 -0.177 0.000 1.396 138 I HN 0.416 nan 8.210 nan 0.000 0.476 139 P HA 0.103 nan 4.420 nan 0.000 0.268 139 P C -0.724 176.613 177.300 0.063 0.000 1.205 139 P CA -0.092 63.065 63.100 0.095 0.000 0.771 139 P CB 0.733 32.500 31.700 0.113 0.000 0.858 140 V N -0.302 119.641 119.914 0.049 0.000 3.078 140 V HA 0.637 4.741 4.120 -0.026 0.000 0.311 140 V C -0.656 175.465 176.094 0.046 0.000 1.138 140 V CA -1.338 60.986 62.300 0.041 0.000 1.007 140 V CB 2.226 34.065 31.823 0.026 0.000 1.045 140 V HN 0.465 nan 8.190 nan 0.000 0.432 141 N N 1.658 120.385 118.700 0.044 0.000 2.414 141 N HA 0.272 4.996 4.740 -0.026 0.000 0.256 141 N C 0.288 175.816 175.510 0.029 0.000 1.029 141 N CA 0.102 53.175 53.050 0.037 0.000 0.948 141 N CB 1.331 39.842 38.487 0.041 0.000 1.102 141 N HN 0.916 nan 8.380 nan 0.000 0.496 142 D N 2.427 122.840 120.400 0.021 0.000 2.319 142 D HA -0.104 4.521 4.640 -0.026 0.000 0.230 142 D C 0.995 177.278 176.300 -0.028 0.000 1.094 142 D CA 0.330 54.342 54.000 0.019 0.000 0.856 142 D CB -0.047 40.783 40.800 0.050 0.000 0.915 142 D HN 0.775 nan 8.370 nan 0.000 0.517 143 Q N -0.376 119.364 119.800 -0.100 0.000 2.096 143 Q HA -0.212 4.113 4.340 -0.026 0.000 0.204 143 Q C 1.115 176.896 176.000 -0.365 0.000 0.982 143 Q CA 1.447 57.084 55.803 -0.277 0.000 0.850 143 Q CB 0.109 28.584 28.738 -0.438 0.000 0.901 143 Q HN 0.498 nan 8.270 nan 0.000 0.422 144 H N -1.677 117.407 119.070 0.023 0.000 2.594 144 H HA 0.199 4.739 4.556 -0.027 0.000 0.274 144 H C 0.510 175.850 175.328 0.020 0.000 0.982 144 H CA 0.908 56.967 56.048 0.019 0.000 1.228 144 H CB 0.875 30.646 29.762 0.015 0.000 1.447 144 H HN 0.195 nan 8.280 nan 0.000 0.485 145 V N -0.737 119.252 119.914 0.125 0.000 2.962 145 V HA 0.511 4.615 4.120 -0.026 0.000 0.313 145 V C 0.433 176.557 176.094 0.051 0.000 1.099 145 V CA -0.996 61.350 62.300 0.075 0.000 0.971 145 V CB 3.062 34.922 31.823 0.063 0.000 1.028 145 V HN -0.099 nan 8.190 nan 0.000 0.430 146 R N 1.451 121.976 120.500 0.042 0.000 2.312 146 R HA 0.421 4.745 4.340 -0.026 0.000 0.205 146 R C 0.610 176.914 176.300 0.007 0.000 0.904 146 R CA 0.853 56.974 56.100 0.034 0.000 1.052 146 R CB 0.408 30.738 30.300 0.050 0.000 1.014 146 R HN 1.096 nan 8.270 nan 0.000 0.503 147 S N -1.560 114.145 115.700 0.009 0.000 2.565 147 S HA 0.495 4.949 4.470 -0.026 0.000 0.269 147 S C -0.910 173.692 174.600 0.003 0.000 1.153 147 S CA -1.101 57.096 58.200 -0.005 0.000 0.835 147 S CB 1.179 64.375 63.200 -0.007 0.000 1.122 147 S HN -0.011 nan 8.310 nan 0.000 0.462 148 L N 1.947 123.167 121.223 -0.004 0.000 2.375 148 L HA 0.528 4.852 4.340 -0.026 0.000 0.268 148 L C 0.640 177.507 176.870 -0.006 0.000 1.058 148 L CA -0.974 53.862 54.840 -0.007 0.000 0.803 148 L CB 0.797 42.844 42.059 -0.020 0.000 1.212 148 L HN 0.890 nan 8.230 nan 0.000 0.451 149 N N 0.614 119.307 118.700 -0.012 0.000 2.407 149 N HA -0.075 4.650 4.740 -0.026 0.000 0.250 149 N C 0.689 176.183 175.510 -0.027 0.000 1.236 149 N CA -0.133 52.907 53.050 -0.017 0.000 0.879 149 N CB 0.688 39.160 38.487 -0.025 0.000 1.088 149 N HN 0.572 nan 8.380 nan 0.000 0.450 150 L N 3.438 124.646 121.223 -0.025 0.000 1.989 150 L HA -0.170 4.154 4.340 -0.026 0.000 0.211 150 L C 2.244 179.037 176.870 -0.129 0.000 1.071 150 L CA 2.368 57.179 54.840 -0.050 0.000 0.749 150 L CB -1.273 40.769 42.059 -0.028 0.000 0.890 150 L HN 0.850 nan 8.230 nan 0.000 0.431 151 S N -1.006 114.630 115.700 -0.106 0.000 2.423 151 S HA -0.152 4.302 4.470 -0.026 0.000 0.231 151 S C 1.837 176.370 174.600 -0.111 0.000 1.014 151 S CA 1.054 59.179 58.200 -0.126 0.000 0.965 151 S CB -0.889 62.264 63.200 -0.079 0.000 0.785 151 S HN 0.557 nan 8.310 nan 0.000 0.495 152 N N 1.878 120.530 118.700 -0.080 0.000 2.120 152 N HA -0.047 4.677 4.740 -0.026 0.000 0.188 152 N C 1.766 177.229 175.510 -0.077 0.000 1.024 152 N CA 1.923 54.933 53.050 -0.066 0.000 0.852 152 N CB -1.251 37.206 38.487 -0.050 0.000 1.003 152 N HN 0.514 nan 8.380 nan 0.000 0.424 153 T N 0.665 115.172 114.554 -0.078 0.000 2.821 153 T HA -0.018 4.316 4.350 -0.026 0.000 0.267 153 T C 2.111 176.778 174.700 -0.056 0.000 1.046 153 T CA 0.642 62.719 62.100 -0.039 0.000 1.139 153 T CB -0.204 68.699 68.868 0.058 0.000 0.871 153 T HN -0.029 nan 8.240 nan 0.000 0.454 154 V N 0.680 120.434 119.914 -0.268 0.000 2.295 154 V HA -0.197 3.907 4.120 -0.026 0.000 0.246 154 V C 2.787 178.802 176.094 -0.131 0.000 1.049 154 V CA 1.481 63.546 62.300 -0.392 0.000 1.024 154 V CB -0.749 30.742 31.823 -0.554 0.000 0.648 154 V HN 0.656 nan 8.190 nan 0.000 0.447 155 C N 1.110 120.363 119.300 -0.078 0.000 2.432 155 C HA -0.211 4.234 4.460 -0.026 0.000 0.277 155 C C 3.025 178.066 174.990 0.084 0.000 1.249 155 C CA 1.836 60.876 59.018 0.037 0.000 1.725 155 C CB -0.919 26.835 27.740 0.024 0.000 2.028 155 C HN 0.702 nan 8.230 nan 0.000 0.477 156 M N -0.260 119.338 119.600 -0.004 0.000 2.175 156 M HA -0.026 4.438 4.480 -0.026 0.000 0.264 156 M C 1.825 178.098 176.300 -0.045 0.000 1.063 156 M CA 2.031 57.326 55.300 -0.008 0.000 1.119 156 M CB -0.707 31.842 32.600 -0.085 0.000 1.377 156 M HN 0.148 nan 8.290 nan 0.000 0.415 157 I N 0.946 121.442 120.570 -0.124 0.000 2.226 157 I HA -0.162 3.992 4.170 -0.026 0.000 0.245 157 I C 2.588 178.409 176.117 -0.494 0.000 1.100 157 I CA 1.088 62.232 61.300 -0.260 0.000 1.374 157 I CB -1.058 36.836 38.000 -0.176 0.000 1.057 157 I HN 0.229 nan 8.210 nan 0.000 0.413 158 V N -0.187 119.517 119.914 -0.350 0.000 2.358 158 V HA -0.287 3.817 4.120 -0.026 0.000 0.246 158 V C 2.321 178.216 176.094 -0.331 0.000 1.047 158 V CA 1.686 63.754 62.300 -0.388 0.000 1.035 158 V CB -0.734 30.953 31.823 -0.226 0.000 0.658 158 V HN 0.266 nan 8.190 nan 0.000 0.452 159 Y N 0.156 120.366 120.300 -0.149 0.000 2.373 159 Y HA -0.131 4.402 4.550 -0.028 0.000 0.293 159 Y C 2.496 178.338 175.900 -0.096 0.000 1.129 159 Y CA 1.542 59.606 58.100 -0.059 0.000 1.226 159 Y CB -0.077 38.402 38.460 0.032 0.000 1.000 159 Y HN 0.298 nan 8.280 nan 0.000 0.549 160 E N 0.547 120.759 120.200 0.021 0.000 2.051 160 E HA -0.186 4.148 4.350 -0.026 0.000 0.192 160 E C 2.269 178.785 176.600 -0.140 0.000 0.991 160 E CA 1.438 57.846 56.400 0.012 0.000 0.799 160 E CB -0.450 29.361 29.700 0.186 0.000 0.748 160 E HN 0.298 nan 8.360 nan 0.000 0.449 161 A N 0.853 123.424 122.820 -0.415 0.000 1.892 161 A HA -0.187 4.117 4.320 -0.026 0.000 0.218 161 A C 2.428 179.841 177.584 -0.285 0.000 1.188 161 A CA 1.753 53.509 52.037 -0.468 0.000 0.631 161 A CB -0.994 17.660 19.000 -0.576 0.000 0.822 161 A HN 0.367 nan 8.150 nan 0.000 0.447 162 L N -1.122 119.891 121.223 -0.350 0.000 2.042 162 L HA -0.240 4.084 4.340 -0.026 0.000 0.210 162 L C 2.851 179.224 176.870 -0.828 0.000 1.076 162 L CA 1.927 56.481 54.840 -0.475 0.000 0.749 162 L CB -0.516 41.278 42.059 -0.443 0.000 0.893 162 L HN 0.508 nan 8.230 nan 0.000 0.432 163 R N 0.143 120.198 120.500 -0.741 0.000 2.080 163 R HA -0.224 4.101 4.340 -0.026 0.000 0.236 163 R C 2.252 178.315 176.300 -0.396 0.000 1.137 163 R CA 1.904 57.565 56.100 -0.732 0.000 0.943 163 R CB -0.206 29.986 30.300 -0.181 0.000 0.846 163 R HN 0.469 nan 8.270 nan 0.000 0.431 164 Q N -0.173 119.508 119.800 -0.199 0.000 2.224 164 Q HA -0.171 4.153 4.340 -0.026 0.000 0.203 164 Q C 1.516 177.455 176.000 -0.102 0.000 0.970 164 Q CA 1.272 57.023 55.803 -0.086 0.000 0.865 164 Q CB 0.133 28.890 28.738 0.031 0.000 0.922 164 Q HN 0.546 nan 8.270 nan 0.000 0.445 165 Q N 0.326 120.028 119.800 -0.163 0.000 2.322 165 Q HA -0.012 4.312 4.340 -0.026 0.000 0.203 165 Q C -0.470 175.456 176.000 -0.124 0.000 0.923 165 Q CA 0.050 55.784 55.803 -0.114 0.000 0.949 165 Q CB 0.362 29.040 28.738 -0.100 0.000 1.039 165 Q HN 0.222 nan 8.270 nan 0.000 0.496 166 D N -0.881 119.409 120.400 -0.183 0.000 2.945 166 D HA -0.251 4.374 4.640 -0.026 0.000 0.225 166 D C -0.845 175.509 176.300 0.090 0.000 1.158 166 D CA 0.514 54.491 54.000 -0.037 0.000 0.805 166 D CB -1.239 39.583 40.800 0.035 0.000 1.098 166 D HN 0.427 nan 8.370 nan 0.000 0.426 167 F N -2.835 117.118 119.950 0.004 0.000 3.034 167 F HA -0.335 4.179 4.527 -0.021 0.000 0.286 167 F C 1.799 177.589 175.800 -0.017 0.000 0.804 167 F CA 0.848 58.841 58.000 -0.011 0.000 1.161 167 F CB -2.170 36.838 39.000 0.013 0.000 1.317 167 F HN 0.393 nan 8.300 nan 0.000 0.453 168 I N 0.275 120.884 120.570 0.064 0.000 2.361 168 I HA -0.172 3.982 4.170 -0.026 0.000 0.251 168 I C 2.386 178.525 176.117 0.037 0.000 1.133 168 I CA 1.882 63.214 61.300 0.054 0.000 1.413 168 I CB -0.418 37.600 38.000 0.029 0.000 1.073 168 I HN 0.326 nan 8.210 nan 0.000 0.424 169 G N 0.882 109.689 108.800 0.011 0.000 2.462 169 G HA2 -0.230 3.714 3.960 -0.026 0.000 0.220 169 G HA3 -0.230 3.714 3.960 -0.026 0.000 0.220 169 G C 1.387 176.290 174.900 0.004 0.000 1.121 169 G CA 0.351 45.448 45.100 -0.005 0.000 0.758 169 G HN 0.306 nan 8.290 nan 0.000 0.559 170 L N 0.581 121.822 121.223 0.030 0.000 2.275 170 L HA 0.047 4.371 4.340 -0.026 0.000 0.215 170 L C 2.432 179.317 176.870 0.025 0.000 1.119 170 L CA 1.238 56.096 54.840 0.029 0.000 0.790 170 L CB -0.669 41.427 42.059 0.063 0.000 0.919 170 L HN 0.393 nan 8.230 nan 0.000 0.443 171 E N -1.244 118.977 120.200 0.034 0.000 2.472 171 E HA 0.091 4.425 4.350 -0.026 0.000 0.196 171 E C 1.107 177.727 176.600 0.034 0.000 1.033 171 E CA 0.011 56.430 56.400 0.031 0.000 0.886 171 E CB 0.232 29.953 29.700 0.035 0.000 0.944 171 E HN 0.363 nan 8.360 nan 0.000 0.492 172 L N 0.811 122.055 121.223 0.033 0.000 2.928 172 L HA 0.213 4.537 4.340 -0.026 0.000 0.246 172 L C 1.300 178.201 176.870 0.051 0.000 1.239 172 L CA -0.177 54.689 54.840 0.044 0.000 1.035 172 L CB 0.321 42.400 42.059 0.033 0.000 1.360 172 L HN 0.029 nan 8.230 nan 0.000 0.529 173 S N -0.582 115.148 115.700 0.050 0.000 2.359 173 S HA -0.257 4.197 4.470 -0.026 0.000 0.223 173 S C 1.946 176.590 174.600 0.074 0.000 1.039 173 S CA 1.485 59.714 58.200 0.048 0.000 1.042 173 S CB -0.355 62.870 63.200 0.042 0.000 0.915 173 S HN 0.572 nan 8.310 nan 0.000 0.439 174 H N 1.997 121.075 119.070 0.012 0.000 2.389 174 H HA -0.044 4.495 4.556 -0.027 0.000 0.299 174 H C 1.316 176.658 175.328 0.024 0.000 1.081 174 H CA 1.635 57.694 56.048 0.017 0.000 1.345 174 H CB -0.447 29.323 29.762 0.015 0.000 1.393 174 H HN 0.532 nan 8.280 nan 0.000 0.520 175 T N 0.000 114.630 114.554 0.127 0.000 3.816 175 T HA 0.000 4.334 4.350 -0.026 0.000 0.228 175 T CA 0.000 62.148 62.100 0.080 0.000 1.349 175 T CB 0.000 68.929 68.868 0.101 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658