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 3qjd_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGLGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 L N 3.875 125.117 121.223 0.030 0.000 2.313 2 L HA 0.491 4.831 4.340 0.000 0.000 0.282 2 L C 0.961 177.847 176.870 0.028 0.000 1.092 2 L CA 0.104 54.970 54.840 0.043 0.000 0.831 2 L CB 1.397 43.502 42.059 0.077 0.000 1.159 2 L HN 0.886 nan 8.230 nan 0.000 0.442 3 S N 3.121 118.834 115.700 0.020 0.000 2.614 3 S HA 0.308 4.779 4.470 0.000 0.000 0.265 3 S C -1.810 172.796 174.600 0.009 0.000 1.303 3 S CA -1.155 57.052 58.200 0.011 0.000 1.000 3 S CB 1.030 64.233 63.200 0.006 0.000 0.935 3 S HN 0.386 nan 8.310 nan 0.000 0.551 4 P HA -0.087 nan 4.420 nan 0.000 0.216 4 P C 1.565 178.864 177.300 -0.001 0.000 1.153 4 P CA 2.045 65.146 63.100 0.001 0.000 0.858 4 P CB -0.298 31.402 31.700 0.000 0.000 0.789 5 A N -0.233 122.586 122.820 -0.001 0.000 1.902 5 A HA -0.212 4.108 4.320 0.000 0.000 0.217 5 A C 2.031 179.613 177.584 -0.004 0.000 1.181 5 A CA 1.951 53.986 52.037 -0.004 0.000 0.623 5 A CB -1.381 17.616 19.000 -0.005 0.000 0.818 5 A HN 0.092 nan 8.150 nan 0.000 0.443 6 D N 0.047 120.448 120.400 0.002 0.000 2.104 6 D HA -0.156 4.484 4.640 0.000 0.000 0.194 6 D C 1.922 178.215 176.300 -0.012 0.000 0.994 6 D CA 1.594 55.598 54.000 0.007 0.000 0.830 6 D CB -0.285 40.532 40.800 0.028 0.000 0.959 6 D HN 0.517 nan 8.370 nan 0.000 0.452 7 K N 0.059 120.452 120.400 -0.011 0.000 2.057 7 K HA -0.070 4.250 4.320 0.000 0.000 0.207 7 K C 2.233 178.806 176.600 -0.046 0.000 1.049 7 K CA 1.235 57.501 56.287 -0.036 0.000 0.931 7 K CB -0.225 32.267 32.500 -0.015 0.000 0.714 7 K HN 0.051 nan 8.250 nan 0.000 0.440 8 T N 1.542 116.082 114.554 -0.024 0.000 2.684 8 T HA -0.120 4.230 4.350 0.000 0.000 0.267 8 T C 1.595 176.286 174.700 -0.015 0.000 1.036 8 T CA 1.430 63.520 62.100 -0.017 0.000 1.148 8 T CB -0.280 68.583 68.868 -0.008 0.000 0.863 8 T HN 0.196 nan 8.240 nan 0.000 0.436 9 N N 0.863 119.554 118.700 -0.016 0.000 2.084 9 N HA -0.062 4.678 4.740 0.000 0.000 0.190 9 N C 2.005 177.508 175.510 -0.011 0.000 1.030 9 N CA 0.776 53.822 53.050 -0.007 0.000 0.849 9 N CB -0.824 37.659 38.487 -0.006 0.000 1.012 9 N HN 0.198 nan 8.380 nan 0.000 0.423 10 V N 1.689 121.560 119.914 -0.070 0.000 2.295 10 V HA -0.215 3.906 4.120 0.000 0.000 0.246 10 V C 2.174 178.215 176.094 -0.089 0.000 1.049 10 V CA 1.558 63.759 62.300 -0.165 0.000 1.024 10 V CB -0.368 31.176 31.823 -0.464 0.000 0.648 10 V HN 0.324 nan 8.190 nan 0.000 0.447 11 K N 0.102 120.458 120.400 -0.073 0.000 2.097 11 K HA -0.119 4.201 4.320 0.000 0.000 0.206 11 K C 2.309 178.943 176.600 0.057 0.000 1.049 11 K CA 1.412 57.700 56.287 0.000 0.000 0.933 11 K CB -0.414 32.077 32.500 -0.015 0.000 0.717 11 K HN 0.481 nan 8.250 nan 0.000 0.442 12 A N 1.657 124.501 122.820 0.040 0.000 1.858 12 A HA -0.145 4.175 4.320 0.000 0.000 0.216 12 A C 2.404 180.038 177.584 0.084 0.000 1.190 12 A CA 1.974 54.042 52.037 0.052 0.000 0.617 12 A CB -0.802 18.221 19.000 0.037 0.000 0.827 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 A N -1.712 121.176 122.820 0.112 0.000 1.858 13 A HA -0.183 4.137 4.320 0.000 0.000 0.216 13 A C 2.182 179.889 177.584 0.204 0.000 1.190 13 A CA 1.337 53.472 52.037 0.163 0.000 0.617 13 A CB -0.972 18.151 19.000 0.206 0.000 0.827 13 A HN 0.819 nan 8.150 nan 0.000 0.443 14 W N 0.694 122.000 121.300 0.009 0.000 2.374 14 W HA -0.123 4.537 4.660 -0.000 0.000 0.288 14 W C 2.097 178.628 176.519 0.021 0.000 1.218 14 W CA 1.260 58.616 57.345 0.018 0.000 1.245 14 W CB -0.238 29.201 29.460 -0.035 0.000 1.126 14 W HN 0.417 nan 8.180 nan 0.000 0.545 15 G N 0.696 109.563 108.800 0.112 0.000 2.418 15 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 15 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 15 G C 1.590 176.472 174.900 -0.030 0.000 1.158 15 G CA 0.681 45.796 45.100 0.024 0.000 0.771 15 G HN 0.011 nan 8.290 nan 0.000 0.545 16 K N 0.347 120.747 120.400 -0.000 0.000 2.148 16 K HA 0.044 4.364 4.320 0.000 0.000 0.204 16 K C 2.637 179.223 176.600 -0.023 0.000 1.050 16 K CA 0.443 56.734 56.287 0.006 0.000 0.942 16 K CB -0.679 31.848 32.500 0.046 0.000 0.724 16 K HN 0.275 nan 8.250 nan 0.000 0.446 17 V N 0.506 120.356 119.914 -0.107 0.000 2.287 17 V HA -0.213 3.907 4.120 0.000 0.000 0.248 17 V C 1.864 177.776 176.094 -0.303 0.000 1.053 17 V CA 1.817 63.984 62.300 -0.221 0.000 1.027 17 V CB -1.168 30.317 31.823 -0.563 0.000 0.646 17 V HN 0.594 nan 8.190 nan 0.000 0.447 18 G N 0.217 108.811 108.800 -0.342 0.000 2.660 18 G HA2 -0.385 3.575 3.960 0.000 0.000 0.321 18 G HA3 -0.385 3.575 3.960 0.000 0.000 0.321 18 G C 1.141 175.843 174.900 -0.330 0.000 1.246 18 G CA 0.873 45.813 45.100 -0.266 0.000 1.000 18 G HN 1.204 nan 8.290 nan 0.000 0.550 19 A N -1.008 121.614 122.820 -0.330 0.000 2.209 19 A HA 0.149 4.469 4.320 0.000 0.000 0.212 19 A C 1.737 179.016 177.584 -0.508 0.000 1.158 19 A CA 1.859 53.671 52.037 -0.374 0.000 0.742 19 A CB -0.478 18.308 19.000 -0.356 0.000 0.790 19 A HN 0.710 nan 8.150 nan 0.000 0.472 20 H N -0.789 117.983 119.070 -0.497 0.000 2.539 20 H HA 0.236 4.792 4.556 0.000 0.000 0.267 20 H C 2.264 177.035 175.328 -0.928 0.000 0.982 20 H CA 0.615 56.196 56.048 -0.778 0.000 1.146 20 H CB -0.122 28.919 29.762 -1.201 0.000 1.382 20 H HN 0.562 nan 8.280 nan 0.000 0.577 21 A N 1.055 123.530 122.820 -0.575 0.000 1.892 21 A HA -0.178 4.142 4.320 0.000 0.000 0.218 21 A C 2.794 180.276 177.584 -0.171 0.000 1.188 21 A CA 1.819 53.585 52.037 -0.451 0.000 0.631 21 A CB -1.165 17.640 19.000 -0.324 0.000 0.822 21 A HN 0.462 nan 8.150 nan 0.000 0.447 22 G N -0.619 108.108 108.800 -0.122 0.000 2.418 22 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 22 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 22 G C 1.401 176.292 174.900 -0.016 0.000 1.158 22 G CA 1.059 46.143 45.100 -0.026 0.000 0.771 22 G HN 0.687 nan 8.290 nan 0.000 0.545 23 E N -0.331 119.820 120.200 -0.080 0.000 2.077 23 E HA -0.137 4.213 4.350 0.000 0.000 0.193 23 E C 2.180 178.863 176.600 0.137 0.000 0.989 23 E CA 1.059 57.459 56.400 0.000 0.000 0.800 23 E CB -0.329 29.355 29.700 -0.027 0.000 0.746 23 E HN 0.716 nan 8.360 nan 0.000 0.452 24 Y N 0.320 120.566 120.300 -0.090 0.000 2.242 24 Y HA -0.123 4.428 4.550 0.000 0.000 0.291 24 Y C 2.705 178.614 175.900 0.015 0.000 1.137 24 Y CA 0.079 58.127 58.100 -0.087 0.000 1.181 24 Y CB -0.269 38.097 38.460 -0.158 0.000 0.989 24 Y HN 0.162 nan 8.280 nan 0.000 0.527 25 G N 0.328 109.253 108.800 0.208 0.000 2.446 25 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 25 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 25 G C 1.848 176.810 174.900 0.104 0.000 1.168 25 G CA 1.038 46.241 45.100 0.171 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.551 26 A N 0.620 123.495 122.820 0.091 0.000 1.902 26 A HA -0.021 4.299 4.320 0.000 0.000 0.217 26 A C 2.161 179.776 177.584 0.052 0.000 1.181 26 A CA 2.017 54.091 52.037 0.063 0.000 0.623 26 A CB -0.484 18.545 19.000 0.049 0.000 0.818 26 A HN 0.501 nan 8.150 nan 0.000 0.443 27 E N -0.032 120.217 120.200 0.081 0.000 2.085 27 E HA -0.149 4.201 4.350 0.000 0.000 0.194 27 E C 2.088 178.698 176.600 0.017 0.000 0.994 27 E CA 1.109 57.553 56.400 0.073 0.000 0.801 27 E CB -0.264 29.503 29.700 0.111 0.000 0.743 27 E HN 0.536 nan 8.360 nan 0.000 0.453 28 A N 0.928 123.758 122.820 0.015 0.000 1.902 28 A HA -0.141 4.179 4.320 0.000 0.000 0.217 28 A C 2.193 179.703 177.584 -0.124 0.000 1.181 28 A CA 1.150 53.170 52.037 -0.028 0.000 0.623 28 A CB -0.626 18.387 19.000 0.021 0.000 0.818 28 A HN 0.308 nan 8.150 nan 0.000 0.443 29 L N -0.808 120.309 121.223 -0.175 0.000 2.046 29 L HA -0.213 4.127 4.340 0.000 0.000 0.208 29 L C 2.668 179.162 176.870 -0.628 0.000 1.077 29 L CA 1.882 56.431 54.840 -0.485 0.000 0.747 29 L CB -0.496 41.349 42.059 -0.357 0.000 0.896 29 L HN 0.597 nan 8.230 nan 0.000 0.432 30 E N 0.451 120.539 120.200 -0.187 0.000 2.077 30 E HA -0.251 4.100 4.350 0.000 0.000 0.193 30 E C 2.358 178.939 176.600 -0.032 0.000 0.989 30 E CA 1.199 57.605 56.400 0.010 0.000 0.800 30 E CB 0.075 29.843 29.700 0.114 0.000 0.746 30 E HN 0.363 nan 8.360 nan 0.000 0.452 31 R N -0.005 120.455 120.500 -0.067 0.000 2.091 31 R HA -0.152 4.188 4.340 0.000 0.000 0.238 31 R C 2.548 178.807 176.300 -0.068 0.000 1.136 31 R CA 1.808 57.870 56.100 -0.063 0.000 0.959 31 R CB -0.358 29.904 30.300 -0.065 0.000 0.856 31 R HN 0.355 nan 8.270 nan 0.000 0.437 32 M N -0.002 119.528 119.600 -0.116 0.000 2.099 32 M HA -0.148 4.332 4.480 0.000 0.000 0.262 32 M C 1.338 177.666 176.300 0.046 0.000 1.067 32 M CA 1.725 57.023 55.300 -0.004 0.000 1.124 32 M CB 0.004 32.504 32.600 -0.167 0.000 1.353 32 M HN 0.011 nan 8.290 nan 0.000 0.410 33 F N 0.736 120.727 119.950 0.067 0.000 2.171 33 F HA -0.157 4.370 4.527 0.000 0.000 0.300 33 F C 2.080 177.895 175.800 0.025 0.000 1.090 33 F CA 1.199 59.229 58.000 0.050 0.000 1.293 33 F CB -1.129 37.872 39.000 0.001 0.000 1.013 33 F HN 0.156 nan 8.300 nan 0.000 0.486 34 L N -1.537 119.777 121.223 0.152 0.000 2.095 34 L HA -0.129 4.211 4.340 0.000 0.000 0.204 34 L C 2.379 179.203 176.870 -0.077 0.000 1.080 34 L CA 1.114 55.978 54.840 0.040 0.000 0.759 34 L CB -0.738 41.328 42.059 0.011 0.000 0.914 34 L HN 0.007 nan 8.230 nan 0.000 0.439 35 S N -0.951 114.617 115.700 -0.221 0.000 2.425 35 S HA 0.077 4.547 4.470 0.000 0.000 0.225 35 S C 0.437 174.592 174.600 -0.741 0.000 1.024 35 S CA 0.714 58.558 58.200 -0.594 0.000 0.951 35 S CB 0.080 62.683 63.200 -0.994 0.000 0.796 35 S HN 0.213 nan 8.310 nan 0.000 0.498 36 F N 0.601 120.604 119.950 0.088 0.000 2.660 36 F HA 0.377 4.904 4.527 -0.000 0.000 0.352 36 F C -2.349 173.532 175.800 0.135 0.000 1.257 36 F CA -2.005 56.052 58.000 0.095 0.000 1.200 36 F CB 1.388 40.440 39.000 0.087 0.000 1.473 36 F HN -0.055 nan 8.300 nan 0.000 0.561 37 P HA -0.173 nan 4.420 nan 0.000 0.221 37 P C 1.805 179.226 177.300 0.202 0.000 1.145 37 P CA 1.591 64.805 63.100 0.190 0.000 0.795 37 P CB -0.080 31.687 31.700 0.112 0.000 0.775 38 T N -3.807 110.869 114.554 0.204 0.000 2.929 38 T HA -0.165 4.185 4.350 0.000 0.000 0.271 38 T C 1.695 176.530 174.700 0.225 0.000 1.085 38 T CA 1.870 64.069 62.100 0.165 0.000 1.125 38 T CB -1.787 67.166 68.868 0.141 0.000 0.874 38 T HN 0.233 nan 8.240 nan 0.000 0.494 39 T N 0.161 114.920 114.554 0.341 0.000 3.007 39 T HA 0.023 4.374 4.350 0.000 0.000 0.270 39 T C 1.743 176.807 174.700 0.607 0.000 1.107 39 T CA 0.671 63.068 62.100 0.496 0.000 1.118 39 T CB -0.499 68.649 68.868 0.466 0.000 0.889 39 T HN 0.473 nan 8.240 nan 0.000 0.506 40 K N 1.351 121.994 120.400 0.405 0.000 2.442 40 K HA -0.032 4.288 4.320 0.000 0.000 0.198 40 K C 2.529 179.223 176.600 0.155 0.000 1.042 40 K CA 1.385 57.811 56.287 0.231 0.000 0.958 40 K CB -0.406 32.119 32.500 0.042 0.000 0.766 40 K HN 0.687 nan 8.250 nan 0.000 0.474 41 T N -1.616 112.962 114.554 0.041 0.000 2.929 41 T HA -0.167 4.183 4.350 0.000 0.000 0.271 41 T C 1.438 175.934 174.700 -0.340 0.000 1.085 41 T CA 0.920 62.906 62.100 -0.191 0.000 1.125 41 T CB -0.335 68.326 68.868 -0.346 0.000 0.874 41 T HN 0.193 nan 8.240 nan 0.000 0.494 42 Y N 0.108 120.388 120.300 -0.034 0.000 2.490 42 Y HA 0.416 4.966 4.550 0.000 0.000 0.281 42 Y C 0.447 175.957 175.900 -0.651 0.000 1.174 42 Y CA -0.872 57.015 58.100 -0.356 0.000 1.295 42 Y CB -0.103 38.052 38.460 -0.508 0.000 1.062 42 Y HN 0.260 nan 8.280 nan 0.000 0.522 43 F N -0.101 119.839 119.950 -0.016 0.000 2.749 43 F HA 0.329 4.856 4.527 0.000 0.000 0.380 43 F C -1.777 173.962 175.800 -0.102 0.000 1.365 43 F CA -1.852 56.015 58.000 -0.222 0.000 1.186 43 F CB 0.607 39.310 39.000 -0.495 0.000 1.080 43 F HN -0.123 nan 8.300 nan 0.000 0.513 44 P HA -0.175 nan 4.420 nan 0.000 0.226 44 P C 1.061 178.490 177.300 0.215 0.000 1.153 44 P CA 1.525 64.710 63.100 0.142 0.000 0.777 44 P CB -0.148 31.602 31.700 0.083 0.000 0.794 45 H N -2.607 116.526 119.070 0.104 0.000 2.539 45 H HA 0.249 4.805 4.556 0.000 0.000 0.269 45 H C 0.164 175.731 175.328 0.398 0.000 0.980 45 H CA -0.726 55.436 56.048 0.190 0.000 1.152 45 H CB -1.086 28.778 29.762 0.170 0.000 1.407 45 H HN 0.129 nan 8.280 nan 0.000 0.564 46 F N 1.565 121.376 119.950 -0.233 0.000 2.422 46 F HA 0.181 4.708 4.527 0.000 0.000 0.333 46 F C 0.540 176.266 175.800 -0.123 0.000 1.095 46 F CA -1.388 56.490 58.000 -0.204 0.000 1.038 46 F CB 1.614 40.475 39.000 -0.233 0.000 1.156 46 F HN -0.024 nan 8.300 nan 0.000 0.483 47 D N 4.018 124.419 120.400 0.001 0.000 2.339 47 D HA 0.128 4.768 4.640 0.000 0.000 0.256 47 D C 0.254 176.524 176.300 -0.049 0.000 1.214 47 D CA 0.253 54.234 54.000 -0.032 0.000 0.877 47 D CB 0.919 41.682 40.800 -0.062 0.000 1.111 47 D HN 0.488 nan 8.370 nan 0.000 0.478 48 L N 2.411 123.598 121.223 -0.059 0.000 2.667 48 L HA 0.127 4.467 4.340 0.000 0.000 0.232 48 L C 0.902 177.762 176.870 -0.016 0.000 1.138 48 L CA -0.288 54.489 54.840 -0.105 0.000 0.921 48 L CB 0.027 41.900 42.059 -0.312 0.000 1.180 48 L HN 0.165 nan 8.230 nan 0.000 0.487 49 S N -0.895 114.803 115.700 -0.003 0.000 2.566 49 S HA -0.037 4.433 4.470 0.000 0.000 0.280 49 S C 0.147 174.787 174.600 0.066 0.000 1.343 49 S CA -0.243 57.979 58.200 0.038 0.000 1.036 49 S CB 0.234 63.447 63.200 0.023 0.000 0.866 49 S HN 0.297 nan 8.310 nan 0.000 0.526 50 H N 0.394 119.476 119.070 0.019 0.000 3.094 50 H HA 0.325 4.881 4.556 0.000 0.000 0.320 50 H C 1.362 176.697 175.328 0.012 0.000 1.000 50 H CA 1.515 57.577 56.048 0.024 0.000 1.413 50 H CB -0.324 29.449 29.762 0.018 0.000 1.405 50 H HN 0.829 nan 8.280 nan 0.000 0.586 51 G N 2.999 111.457 108.800 -0.570 0.000 2.175 51 G HA2 -0.315 3.645 3.960 0.000 0.000 0.244 51 G HA3 -0.315 3.645 3.960 0.000 0.000 0.244 51 G C 0.478 175.264 174.900 -0.190 0.000 0.982 51 G CA 0.333 45.181 45.100 -0.419 0.000 0.641 51 G HN 0.939 nan 8.290 nan 0.000 0.527 52 S N 0.555 116.174 115.700 -0.136 0.000 2.575 52 S HA 0.457 4.927 4.470 0.000 0.000 0.295 52 S C 1.899 176.422 174.600 -0.129 0.000 1.267 52 S CA 0.787 58.918 58.200 -0.116 0.000 1.074 52 S CB 0.833 63.970 63.200 -0.106 0.000 0.829 52 S HN 1.708 nan 8.310 nan 0.000 0.497 53 A N 4.673 127.413 122.820 -0.134 0.000 2.015 53 A HA -0.094 4.226 4.320 0.000 0.000 0.219 53 A C 2.117 179.593 177.584 -0.179 0.000 1.163 53 A CA 1.527 53.488 52.037 -0.127 0.000 0.646 53 A CB -0.498 18.439 19.000 -0.105 0.000 0.806 53 A HN 0.948 nan 8.150 nan 0.000 0.448 54 Q N -0.648 118.964 119.800 -0.313 0.000 2.079 54 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 54 Q C 2.079 177.842 176.000 -0.396 0.000 0.974 54 Q CA 1.583 57.028 55.803 -0.597 0.000 0.840 54 Q CB -0.269 27.714 28.738 -1.257 0.000 0.898 54 Q HN 0.487 nan 8.270 nan 0.000 0.430 55 V N 1.252 121.052 119.914 -0.190 0.000 2.358 55 V HA -0.254 3.867 4.120 0.000 0.000 0.246 55 V C 1.964 178.085 176.094 0.045 0.000 1.047 55 V CA 1.725 64.060 62.300 0.059 0.000 1.035 55 V CB -0.418 31.474 31.823 0.115 0.000 0.658 55 V HN 0.288 nan 8.190 nan 0.000 0.452 56 K N 0.374 120.763 120.400 -0.017 0.000 2.057 56 K HA -0.122 4.198 4.320 0.000 0.000 0.207 56 K C 2.263 178.873 176.600 0.017 0.000 1.049 56 K CA 1.538 57.822 56.287 -0.005 0.000 0.931 56 K CB -0.645 31.834 32.500 -0.036 0.000 0.714 56 K HN 0.555 nan 8.250 nan 0.000 0.440 57 G N 1.520 110.321 108.800 0.001 0.000 2.402 57 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 57 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 57 G C 1.427 176.384 174.900 0.096 0.000 1.162 57 G CA 0.408 45.527 45.100 0.031 0.000 0.777 57 G HN 0.141 nan 8.290 nan 0.000 0.539 58 L N 1.720 123.035 121.223 0.152 0.000 2.056 58 L HA 0.176 4.516 4.340 0.000 0.000 0.207 58 L C 2.762 179.738 176.870 0.176 0.000 1.078 58 L CA 2.225 57.205 54.840 0.233 0.000 0.749 58 L CB -1.056 41.237 42.059 0.392 0.000 0.901 58 L HN 0.165 nan 8.230 nan 0.000 0.433 59 G N -0.652 108.230 108.800 0.136 0.000 2.440 59 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 59 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 59 G C 1.693 176.663 174.900 0.116 0.000 1.154 59 G CA 0.933 46.102 45.100 0.115 0.000 0.767 59 G HN 0.431 nan 8.290 nan 0.000 0.552 60 K N 0.383 120.839 120.400 0.093 0.000 2.057 60 K HA -0.039 4.281 4.320 0.000 0.000 0.207 60 K C 2.571 179.238 176.600 0.112 0.000 1.049 60 K CA 1.238 57.575 56.287 0.083 0.000 0.931 60 K CB -0.117 32.415 32.500 0.053 0.000 0.714 60 K HN 0.222 nan 8.250 nan 0.000 0.440 61 K N 0.519 120.993 120.400 0.122 0.000 2.057 61 K HA -0.083 4.237 4.320 0.000 0.000 0.206 61 K C 2.117 178.807 176.600 0.149 0.000 1.050 61 K CA 1.113 57.479 56.287 0.132 0.000 0.935 61 K CB -0.136 32.448 32.500 0.140 0.000 0.715 61 K HN -0.070 nan 8.250 nan 0.000 0.439 62 V N 1.679 121.690 119.914 0.162 0.000 2.287 62 V HA -0.285 3.835 4.120 0.000 0.000 0.248 62 V C 2.415 178.619 176.094 0.183 0.000 1.053 62 V CA 2.135 64.532 62.300 0.161 0.000 1.027 62 V CB -0.734 31.181 31.823 0.154 0.000 0.646 62 V HN 0.371 nan 8.190 nan 0.000 0.447 63 A N -0.066 122.890 122.820 0.227 0.000 1.902 63 A HA -0.260 4.060 4.320 0.000 0.000 0.217 63 A C 1.968 179.760 177.584 0.346 0.000 1.181 63 A CA 2.077 54.329 52.037 0.358 0.000 0.623 63 A CB -0.663 18.517 19.000 0.300 0.000 0.818 63 A HN 0.556 nan 8.150 nan 0.000 0.443 64 D N 0.119 120.653 120.400 0.223 0.000 2.144 64 D HA -0.042 4.598 4.640 0.000 0.000 0.199 64 D C 2.169 178.566 176.300 0.161 0.000 0.984 64 D CA 1.432 55.546 54.000 0.189 0.000 0.834 64 D CB -0.432 40.447 40.800 0.132 0.000 0.955 64 D HN 0.445 nan 8.370 nan 0.000 0.465 65 A N 0.575 123.476 122.820 0.134 0.000 1.898 65 A HA -0.098 4.222 4.320 0.000 0.000 0.216 65 A C 2.354 179.972 177.584 0.057 0.000 1.181 65 A CA 0.819 52.909 52.037 0.088 0.000 0.620 65 A CB -0.692 18.357 19.000 0.081 0.000 0.819 65 A HN 0.201 nan 8.150 nan 0.000 0.442 66 L N -0.862 120.385 121.223 0.040 0.000 2.093 66 L HA -0.136 4.205 4.340 0.000 0.000 0.208 66 L C 2.752 179.510 176.870 -0.188 0.000 1.085 66 L CA 1.623 56.390 54.840 -0.121 0.000 0.755 66 L CB -0.890 40.969 42.059 -0.332 0.000 0.904 66 L HN 0.324 nan 8.230 nan 0.000 0.435 67 T N -0.536 114.062 114.554 0.075 0.000 2.720 67 T HA -0.206 4.144 4.350 0.000 0.000 0.268 67 T C 1.709 176.496 174.700 0.146 0.000 1.037 67 T CA 1.844 64.084 62.100 0.234 0.000 1.144 67 T CB -0.316 68.810 68.868 0.430 0.000 0.864 67 T HN 0.277 nan 8.240 nan 0.000 0.444 68 N N 1.236 120.027 118.700 0.151 0.000 2.120 68 N HA -0.021 4.719 4.740 0.000 0.000 0.188 68 N C 1.901 177.551 175.510 0.233 0.000 1.024 68 N CA 1.430 54.597 53.050 0.195 0.000 0.852 68 N CB -0.448 38.107 38.487 0.113 0.000 1.003 68 N HN 0.359 nan 8.380 nan 0.000 0.424 69 A N -0.014 122.887 122.820 0.135 0.000 1.877 69 A HA -0.079 4.241 4.320 0.000 0.000 0.216 69 A C 2.422 180.133 177.584 0.212 0.000 1.186 69 A CA 1.675 53.811 52.037 0.165 0.000 0.620 69 A CB -0.973 18.098 19.000 0.117 0.000 0.822 69 A HN 0.168 nan 8.150 nan 0.000 0.443 70 V N -0.088 119.883 119.914 0.094 0.000 2.332 70 V HA -0.270 3.850 4.120 0.000 0.000 0.248 70 V C 3.006 179.099 176.094 -0.002 0.000 1.055 70 V CA 1.973 64.230 62.300 -0.071 0.000 1.038 70 V CB -1.195 30.478 31.823 -0.251 0.000 0.651 70 V HN 0.617 nan 8.190 nan 0.000 0.450 71 A N -1.010 121.838 122.820 0.048 0.000 2.067 71 A HA -0.172 4.148 4.320 0.000 0.000 0.219 71 A C 1.477 178.917 177.584 -0.240 0.000 1.158 71 A CA 1.534 53.536 52.037 -0.057 0.000 0.661 71 A CB -0.534 18.456 19.000 -0.017 0.000 0.801 71 A HN 0.756 nan 8.150 nan 0.000 0.452 72 H N -1.996 117.095 119.070 0.035 0.000 2.505 72 H HA 0.341 4.897 4.556 0.000 0.000 0.260 72 H C 1.058 176.413 175.328 0.045 0.000 1.168 72 H CA -0.249 55.820 56.048 0.035 0.000 0.945 72 H CB 0.344 30.125 29.762 0.032 0.000 1.800 72 H HN 0.101 nan 8.280 nan 0.000 0.586 73 V N 0.240 120.220 119.914 0.111 0.000 2.546 73 V HA -0.245 3.875 4.120 0.000 0.000 0.254 73 V C 1.215 177.364 176.094 0.093 0.000 1.076 73 V CA 2.029 64.401 62.300 0.120 0.000 1.087 73 V CB -0.040 31.824 31.823 0.068 0.000 0.674 73 V HN 0.592 nan 8.190 nan 0.000 0.470 74 D N -0.745 119.696 120.400 0.069 0.000 2.349 74 D HA 0.031 4.671 4.640 0.000 0.000 0.215 74 D C 0.662 176.998 176.300 0.060 0.000 1.016 74 D CA 0.546 54.577 54.000 0.052 0.000 0.870 74 D CB 0.191 41.011 40.800 0.033 0.000 0.917 74 D HN 0.459 nan 8.370 nan 0.000 0.524 75 D N 0.083 120.538 120.400 0.092 0.000 2.952 75 D HA 0.143 4.783 4.640 0.000 0.000 0.373 75 D C 1.521 177.865 176.300 0.072 0.000 1.360 75 D CA -0.015 54.035 54.000 0.083 0.000 0.788 75 D CB 0.652 41.519 40.800 0.111 0.000 1.192 75 D HN 0.049 nan 8.370 nan 0.000 0.462 76 M N -0.037 119.597 119.600 0.057 0.000 2.117 76 M HA -0.052 4.428 4.480 0.000 0.000 0.262 76 M C -0.785 175.506 176.300 -0.016 0.000 1.065 76 M CA 1.555 56.872 55.300 0.029 0.000 1.114 76 M CB -1.451 31.157 32.600 0.014 0.000 1.361 76 M HN -0.041 nan 8.290 nan 0.000 0.408 77 P HA -0.134 nan 4.420 nan 0.000 0.215 77 P C 1.003 178.286 177.300 -0.029 0.000 1.153 77 P CA 1.428 64.510 63.100 -0.031 0.000 0.853 77 P CB -0.178 31.508 31.700 -0.023 0.000 0.788 78 N N -0.434 118.252 118.700 -0.024 0.000 2.142 78 N HA -0.126 4.614 4.740 0.000 0.000 0.186 78 N C 1.635 177.104 175.510 -0.068 0.000 1.023 78 N CA 1.425 54.455 53.050 -0.033 0.000 0.852 78 N CB -0.825 37.649 38.487 -0.022 0.000 0.998 78 N HN -0.082 nan 8.380 nan 0.000 0.424 79 A N 0.191 122.946 122.820 -0.109 0.000 1.940 79 A HA -0.043 4.277 4.320 0.000 0.000 0.219 79 A C 1.912 179.435 177.584 -0.102 0.000 1.176 79 A CA 1.087 53.008 52.037 -0.192 0.000 0.631 79 A CB -0.578 18.256 19.000 -0.276 0.000 0.814 79 A HN 0.389 nan 8.150 nan 0.000 0.446 80 L N 0.317 121.502 121.223 -0.062 0.000 2.628 80 L HA 0.018 4.359 4.340 0.000 0.000 0.229 80 L C 2.466 179.325 176.870 -0.017 0.000 1.137 80 L CA 0.610 55.428 54.840 -0.037 0.000 0.909 80 L CB -0.073 41.953 42.059 -0.055 0.000 1.137 80 L HN 0.563 nan 8.230 nan 0.000 0.470 81 S N 0.941 116.630 115.700 -0.018 0.000 2.365 81 S HA -0.269 4.201 4.470 0.000 0.000 0.225 81 S C 2.175 176.790 174.600 0.024 0.000 1.039 81 S CA 1.253 59.452 58.200 -0.000 0.000 1.033 81 S CB -0.272 62.926 63.200 -0.003 0.000 0.887 81 S HN 0.377 nan 8.310 nan 0.000 0.447 82 A N 1.694 124.528 122.820 0.024 0.000 1.933 82 A HA 0.181 4.501 4.320 0.000 0.000 0.218 82 A C 2.380 180.009 177.584 0.075 0.000 1.175 82 A CA 1.397 53.460 52.037 0.043 0.000 0.628 82 A CB -0.798 18.222 19.000 0.034 0.000 0.814 82 A HN 0.574 nan 8.150 nan 0.000 0.444 83 L N -0.548 120.729 121.223 0.089 0.000 2.156 83 L HA -0.121 4.219 4.340 0.000 0.000 0.208 83 L C 2.790 179.792 176.870 0.220 0.000 1.095 83 L CA 1.212 56.159 54.840 0.179 0.000 0.770 83 L CB -0.357 41.793 42.059 0.151 0.000 0.914 83 L HN 0.315 nan 8.230 nan 0.000 0.439 84 S N -0.236 115.519 115.700 0.091 0.000 2.368 84 S HA -0.190 4.280 4.470 0.000 0.000 0.225 84 S C 1.500 176.136 174.600 0.060 0.000 1.030 84 S CA 1.405 59.642 58.200 0.061 0.000 0.999 84 S CB -0.268 62.937 63.200 0.008 0.000 0.844 84 S HN 0.436 nan 8.310 nan 0.000 0.459 85 D N 1.173 121.615 120.400 0.070 0.000 2.097 85 D HA -0.057 4.584 4.640 0.000 0.000 0.195 85 D C 1.911 178.243 176.300 0.053 0.000 0.989 85 D CA 0.610 54.666 54.000 0.093 0.000 0.827 85 D CB -0.487 40.376 40.800 0.106 0.000 0.966 85 D HN 0.207 nan 8.370 nan 0.000 0.456 86 L N 0.348 121.610 121.223 0.065 0.000 2.017 86 L HA -0.165 4.175 4.340 0.000 0.000 0.208 86 L C 1.973 178.791 176.870 -0.086 0.000 1.073 86 L CA 1.944 56.783 54.840 -0.002 0.000 0.745 86 L CB -0.575 41.481 42.059 -0.005 0.000 0.894 86 L HN 0.051 nan 8.230 nan 0.000 0.432 87 H N -0.862 118.197 119.070 -0.019 0.000 2.395 87 H HA 0.104 4.660 4.556 0.000 0.000 0.299 87 H C 2.148 177.271 175.328 -0.341 0.000 1.070 87 H CA 1.297 57.346 56.048 0.002 0.000 1.356 87 H CB -0.383 29.544 29.762 0.274 0.000 1.401 87 H HN 0.475 nan 8.280 nan 0.000 0.524 88 A N 0.163 122.711 122.820 -0.452 0.000 1.930 88 A HA -0.146 4.174 4.320 0.000 0.000 0.217 88 A C 1.332 178.340 177.584 -0.959 0.000 1.175 88 A CA 1.639 52.962 52.037 -1.191 0.000 0.627 88 A CB -0.100 18.279 19.000 -1.034 0.000 0.815 88 A HN 0.466 nan 8.150 nan 0.000 0.443 89 H N -2.770 116.152 119.070 -0.246 0.000 3.046 89 H HA 0.201 4.757 4.556 0.000 0.000 0.262 89 H C 1.627 176.878 175.328 -0.128 0.000 1.044 89 H CA 1.212 57.160 56.048 -0.166 0.000 1.209 89 H CB 0.642 30.338 29.762 -0.109 0.000 1.507 89 H HN 0.522 nan 8.280 nan 0.000 0.507 90 K N 0.977 121.346 120.400 -0.051 0.000 2.378 90 K HA 0.208 4.528 4.320 0.000 0.000 0.222 90 K C 1.873 178.413 176.600 -0.099 0.000 1.178 90 K CA 0.257 56.506 56.287 -0.063 0.000 0.827 90 K CB -0.262 32.202 32.500 -0.060 0.000 1.412 90 K HN -0.008 nan 8.250 nan 0.000 0.443 91 L N 0.992 122.125 121.223 -0.150 0.000 2.056 91 L HA 0.061 4.401 4.340 0.000 0.000 0.207 91 L C 0.355 177.181 176.870 -0.074 0.000 1.078 91 L CA 1.094 55.840 54.840 -0.156 0.000 0.749 91 L CB -0.381 41.503 42.059 -0.292 0.000 0.901 91 L HN 0.290 nan 8.230 nan 0.000 0.433 92 R N -0.522 119.919 120.500 -0.099 0.000 3.333 92 R HA -0.132 4.208 4.340 0.000 0.000 0.256 92 R C -0.639 175.744 176.300 0.138 0.000 1.010 92 R CA -0.193 55.876 56.100 -0.052 0.000 0.680 92 R CB -2.196 28.077 30.300 -0.045 0.000 1.102 92 R HN 0.085 nan 8.270 nan 0.000 0.440 93 V N 1.390 121.359 119.914 0.091 0.000 2.479 93 V HA -0.023 4.097 4.120 0.000 0.000 0.281 93 V C 1.262 177.478 176.094 0.204 0.000 1.031 93 V CA -0.013 62.148 62.300 -0.232 0.000 1.038 93 V CB 1.022 32.615 31.823 -0.383 0.000 0.981 93 V HN 0.238 nan 8.190 nan 0.000 0.478 94 D N 6.977 127.502 120.400 0.209 0.000 2.533 94 D HA 0.002 4.642 4.640 0.000 0.000 0.236 94 D C -1.525 174.876 176.300 0.168 0.000 1.137 94 D CA -1.033 53.109 54.000 0.236 0.000 0.867 94 D CB 1.774 42.712 40.800 0.230 0.000 1.170 94 D HN 0.275 nan 8.370 nan 0.000 0.474 95 P HA -0.169 nan 4.420 nan 0.000 0.218 95 P C 1.493 178.859 177.300 0.111 0.000 1.146 95 P CA 0.883 63.968 63.100 -0.025 0.000 0.813 95 P CB 0.061 31.587 31.700 -0.289 0.000 0.778 96 V N -2.921 117.028 119.914 0.059 0.000 2.720 96 V HA -0.199 3.922 4.120 0.000 0.000 0.256 96 V C 1.742 177.843 176.094 0.011 0.000 1.082 96 V CA 1.834 64.149 62.300 0.024 0.000 1.101 96 V CB -1.410 30.421 31.823 0.013 0.000 0.693 96 V HN 0.124 nan 8.190 nan 0.000 0.479 97 N N 0.150 118.861 118.700 0.018 0.000 2.457 97 N HA 0.031 4.771 4.740 0.000 0.000 0.180 97 N C 1.563 176.961 175.510 -0.187 0.000 1.050 97 N CA 1.453 54.439 53.050 -0.106 0.000 0.906 97 N CB -0.244 38.144 38.487 -0.164 0.000 0.968 97 N HN 0.608 nan 8.380 nan 0.000 0.445 98 F N 1.876 121.754 119.950 -0.120 0.000 2.234 98 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 98 F C 2.332 178.069 175.800 -0.105 0.000 1.087 98 F CA 0.892 58.819 58.000 -0.122 0.000 1.340 98 F CB 0.005 38.905 39.000 -0.167 0.000 1.031 98 F HN -0.094 nan 8.300 nan 0.000 0.500 99 K N 0.284 120.710 120.400 0.043 0.000 2.148 99 K HA -0.107 4.213 4.320 0.000 0.000 0.204 99 K C 1.928 178.488 176.600 -0.067 0.000 1.050 99 K CA 1.019 57.297 56.287 -0.016 0.000 0.942 99 K CB -0.269 32.200 32.500 -0.052 0.000 0.724 99 K HN 0.329 nan 8.250 nan 0.000 0.446 100 L N 0.310 121.430 121.223 -0.170 0.000 2.044 100 L HA -0.161 4.180 4.340 0.000 0.000 0.205 100 L C 2.382 179.231 176.870 -0.035 0.000 1.075 100 L CA 0.526 55.188 54.840 -0.295 0.000 0.747 100 L CB -0.487 41.268 42.059 -0.506 0.000 0.903 100 L HN 0.130 nan 8.230 nan 0.000 0.435 101 L N -0.364 120.826 121.223 -0.053 0.000 2.083 101 L HA -0.149 4.191 4.340 0.000 0.000 0.209 101 L C 2.593 179.482 176.870 0.031 0.000 1.083 101 L CA 1.661 56.486 54.840 -0.024 0.000 0.752 101 L CB -0.515 41.488 42.059 -0.093 0.000 0.899 101 L HN 0.088 nan 8.230 nan 0.000 0.433 102 S N -1.234 114.493 115.700 0.045 0.000 2.359 102 S HA -0.296 4.174 4.470 0.000 0.000 0.224 102 S C 1.941 176.617 174.600 0.125 0.000 1.035 102 S CA 1.531 59.778 58.200 0.078 0.000 1.018 102 S CB -0.654 62.587 63.200 0.069 0.000 0.876 102 S HN 0.768 nan 8.310 nan 0.000 0.448 103 H N 0.602 119.703 119.070 0.051 0.000 2.319 103 H HA -0.098 4.458 4.556 0.000 0.000 0.299 103 H C 2.121 177.506 175.328 0.095 0.000 1.092 103 H CA 1.890 57.992 56.048 0.090 0.000 1.302 103 H CB -0.761 29.062 29.762 0.101 0.000 1.373 103 H HN 0.384 nan 8.280 nan 0.000 0.497 104 C N -0.023 119.293 119.300 0.026 0.000 2.435 104 C HA -0.017 4.443 4.460 0.000 0.000 0.279 104 C C 2.948 177.897 174.990 -0.068 0.000 1.321 104 C CA 0.674 59.655 59.018 -0.063 0.000 1.752 104 C CB -1.119 26.645 27.740 0.040 0.000 1.959 104 C HN 0.546 nan 8.230 nan 0.000 0.500 105 L N -0.087 121.138 121.223 0.003 0.000 2.056 105 L HA -0.143 4.198 4.340 0.000 0.000 0.207 105 L C 2.513 179.400 176.870 0.028 0.000 1.078 105 L CA 0.983 55.857 54.840 0.057 0.000 0.749 105 L CB -0.563 41.570 42.059 0.124 0.000 0.901 105 L HN 0.268 nan 8.230 nan 0.000 0.433 106 L N -0.842 120.384 121.223 0.005 0.000 2.083 106 L HA -0.153 4.187 4.340 0.000 0.000 0.209 106 L C 2.325 179.042 176.870 -0.256 0.000 1.083 106 L CA 1.532 56.367 54.840 -0.008 0.000 0.752 106 L CB -0.295 41.816 42.059 0.087 0.000 0.899 106 L HN -0.059 nan 8.230 nan 0.000 0.433 107 V N -1.127 118.602 119.914 -0.308 0.000 2.358 107 V HA -0.268 3.852 4.120 0.000 0.000 0.246 107 V C 2.421 178.312 176.094 -0.338 0.000 1.047 107 V CA 2.092 64.171 62.300 -0.369 0.000 1.035 107 V CB -0.875 30.728 31.823 -0.366 0.000 0.658 107 V HN 0.502 nan 8.190 nan 0.000 0.452 108 T N 0.587 115.002 114.554 -0.231 0.000 2.708 108 T HA -0.147 4.203 4.350 0.000 0.000 0.266 108 T C 1.897 176.447 174.700 -0.250 0.000 1.037 108 T CA 1.600 63.588 62.100 -0.188 0.000 1.146 108 T CB -0.311 68.507 68.868 -0.084 0.000 0.865 108 T HN 0.291 nan 8.240 nan 0.000 0.435 109 L N 0.780 121.866 121.223 -0.228 0.000 2.046 109 L HA -0.102 4.239 4.340 0.000 0.000 0.208 109 L C 3.079 179.671 176.870 -0.463 0.000 1.077 109 L CA 1.264 55.974 54.840 -0.215 0.000 0.747 109 L CB -0.730 41.335 42.059 0.010 0.000 0.896 109 L HN 0.243 nan 8.230 nan 0.000 0.432 110 A N 0.090 122.357 122.820 -0.922 0.000 1.940 110 A HA -0.186 4.134 4.320 0.000 0.000 0.219 110 A C 2.427 179.672 177.584 -0.565 0.000 1.176 110 A CA 1.807 53.115 52.037 -1.215 0.000 0.631 110 A CB -0.684 17.474 19.000 -1.404 0.000 0.814 110 A HN 0.417 nan 8.150 nan 0.000 0.446 111 A N -2.323 120.203 122.820 -0.491 0.000 2.168 111 A HA -0.032 4.288 4.320 0.000 0.000 0.215 111 A C 1.707 178.931 177.584 -0.600 0.000 1.152 111 A CA 1.170 52.918 52.037 -0.481 0.000 0.716 111 A CB -0.505 18.196 19.000 -0.498 0.000 0.794 111 A HN 0.667 nan 8.150 nan 0.000 0.465 112 H N -1.804 117.042 119.070 -0.374 0.000 2.986 112 H HA 0.344 4.900 4.556 0.000 0.000 0.267 112 H C -0.391 174.830 175.328 -0.177 0.000 1.072 112 H CA 0.106 55.953 56.048 -0.335 0.000 1.202 112 H CB 0.569 29.937 29.762 -0.658 0.000 1.535 112 H HN 0.294 nan 8.280 nan 0.000 0.522 113 L N 2.193 123.382 121.223 -0.058 0.000 2.637 113 L HA 0.234 4.574 4.340 0.000 0.000 0.241 113 L C -1.860 175.038 176.870 0.045 0.000 1.398 113 L CA -1.433 53.425 54.840 0.031 0.000 0.895 113 L CB 1.635 43.754 42.059 0.101 0.000 1.183 113 L HN -0.110 nan 8.230 nan 0.000 0.497 114 P HA -0.198 nan 4.420 nan 0.000 0.216 114 P C 1.500 178.837 177.300 0.061 0.000 1.153 114 P CA 1.417 64.530 63.100 0.022 0.000 0.858 114 P CB 0.448 32.147 31.700 -0.002 0.000 0.789 115 A N -0.548 122.307 122.820 0.057 0.000 1.898 115 A HA -0.115 4.205 4.320 0.000 0.000 0.214 115 A C 2.058 179.690 177.584 0.080 0.000 1.183 115 A CA 1.343 53.416 52.037 0.059 0.000 0.622 115 A CB -0.976 18.050 19.000 0.043 0.000 0.824 115 A HN 0.079 nan 8.150 nan 0.000 0.444 116 E N -1.129 119.133 120.200 0.104 0.000 2.216 116 E HA 0.053 4.403 4.350 0.000 0.000 0.192 116 E C 0.356 177.050 176.600 0.156 0.000 0.988 116 E CA 0.188 56.658 56.400 0.116 0.000 0.834 116 E CB -0.182 29.591 29.700 0.121 0.000 0.772 116 E HN 0.514 nan 8.360 nan 0.000 0.479 117 F N 2.652 122.619 119.950 0.028 0.000 2.705 117 F HA 0.071 4.598 4.527 0.000 0.000 0.355 117 F C 0.398 176.230 175.800 0.053 0.000 1.172 117 F CA -0.371 57.648 58.000 0.032 0.000 1.332 117 F CB -0.768 38.226 39.000 -0.010 0.000 1.621 117 F HN -0.181 nan 8.300 nan 0.000 0.605 118 T N 0.064 114.585 114.554 -0.055 0.000 2.766 118 T HA 0.170 4.520 4.350 0.000 0.000 0.295 118 T C -1.486 173.120 174.700 -0.156 0.000 1.024 118 T CA -1.390 60.673 62.100 -0.061 0.000 1.018 118 T CB 0.953 69.802 68.868 -0.032 0.000 1.002 118 T HN 0.078 nan 8.240 nan 0.000 0.532 119 P HA -0.036 nan 4.420 nan 0.000 0.216 119 P C 1.654 178.873 177.300 -0.134 0.000 1.150 119 P CA 1.534 64.570 63.100 -0.106 0.000 0.837 119 P CB -0.336 31.325 31.700 -0.066 0.000 0.786 120 A N -0.811 121.953 122.820 -0.095 0.000 1.930 120 A HA -0.129 4.191 4.320 0.000 0.000 0.217 120 A C 2.310 179.847 177.584 -0.080 0.000 1.175 120 A CA 1.630 53.621 52.037 -0.076 0.000 0.627 120 A CB -1.584 17.388 19.000 -0.046 0.000 0.815 120 A HN 0.036 nan 8.150 nan 0.000 0.443 121 V N -0.569 119.283 119.914 -0.104 0.000 2.453 121 V HA -0.256 3.864 4.120 0.000 0.000 0.247 121 V C 2.373 178.384 176.094 -0.138 0.000 1.048 121 V CA 2.114 64.358 62.300 -0.093 0.000 1.049 121 V CB -1.036 30.747 31.823 -0.067 0.000 0.672 121 V HN 0.858 nan 8.190 nan 0.000 0.457 122 H N 0.436 119.184 119.070 -0.536 0.000 2.319 122 H HA -0.224 4.333 4.556 0.000 0.000 0.297 122 H C 2.263 177.483 175.328 -0.180 0.000 1.097 122 H CA 1.602 57.273 56.048 -0.628 0.000 1.285 122 H CB 0.074 29.324 29.762 -0.854 0.000 1.368 122 H HN 0.412 nan 8.280 nan 0.000 0.495 123 A N 0.146 122.924 122.820 -0.070 0.000 1.883 123 A HA -0.188 4.132 4.320 0.000 0.000 0.217 123 A C 2.603 180.205 177.584 0.030 0.000 1.186 123 A CA 1.917 53.920 52.037 -0.057 0.000 0.624 123 A CB -0.808 18.135 19.000 -0.095 0.000 0.822 123 A HN 0.519 nan 8.150 nan 0.000 0.444 124 S N -0.209 115.508 115.700 0.027 0.000 2.368 124 S HA -0.061 4.409 4.470 0.000 0.000 0.224 124 S C 1.821 176.498 174.600 0.128 0.000 1.029 124 S CA 1.375 59.609 58.200 0.057 0.000 0.988 124 S CB -0.435 62.780 63.200 0.026 0.000 0.838 124 S HN 0.491 nan 8.310 nan 0.000 0.462 125 L N 1.151 122.464 121.223 0.151 0.000 2.046 125 L HA -0.149 4.192 4.340 0.000 0.000 0.208 125 L C 2.394 179.427 176.870 0.271 0.000 1.077 125 L CA 1.337 56.325 54.840 0.246 0.000 0.747 125 L CB -0.524 41.703 42.059 0.280 0.000 0.896 125 L HN 0.238 nan 8.230 nan 0.000 0.432 126 D N 0.208 120.748 120.400 0.233 0.000 2.097 126 D HA -0.186 4.454 4.640 0.000 0.000 0.195 126 D C 2.167 178.545 176.300 0.130 0.000 0.989 126 D CA 1.351 55.468 54.000 0.197 0.000 0.827 126 D CB 0.155 41.076 40.800 0.203 0.000 0.966 126 D HN 0.104 nan 8.370 nan 0.000 0.456 127 K N -0.811 119.658 120.400 0.116 0.000 2.057 127 K HA -0.143 4.177 4.320 0.000 0.000 0.207 127 K C 2.114 178.772 176.600 0.097 0.000 1.049 127 K CA 1.028 57.364 56.287 0.082 0.000 0.931 127 K CB -0.374 32.170 32.500 0.072 0.000 0.714 127 K HN 0.199 nan 8.250 nan 0.000 0.440 128 F N 1.902 121.856 119.950 0.006 0.000 2.102 128 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 128 F C 1.734 177.518 175.800 -0.026 0.000 1.105 128 F CA 1.370 59.360 58.000 -0.016 0.000 1.239 128 F CB -0.279 38.708 39.000 -0.021 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N 0.021 121.168 121.223 -0.127 0.000 2.131 129 L HA -0.163 4.178 4.340 0.000 0.000 0.210 129 L C 2.787 179.549 176.870 -0.179 0.000 1.092 129 L CA 1.034 55.742 54.840 -0.220 0.000 0.759 129 L CB -1.215 40.846 42.059 0.003 0.000 0.903 129 L HN 0.283 nan 8.230 nan 0.000 0.435 130 A N -0.905 121.859 122.820 -0.094 0.000 1.930 130 A HA -0.219 4.101 4.320 0.000 0.000 0.217 130 A C 2.557 180.052 177.584 -0.148 0.000 1.175 130 A CA 1.994 53.977 52.037 -0.089 0.000 0.627 130 A CB -0.609 18.366 19.000 -0.040 0.000 0.815 130 A HN 0.348 nan 8.150 nan 0.000 0.443 131 S N -0.683 114.913 115.700 -0.174 0.000 2.368 131 S HA -0.111 4.359 4.470 0.000 0.000 0.224 131 S C 1.912 176.356 174.600 -0.260 0.000 1.029 131 S CA 1.513 59.602 58.200 -0.184 0.000 0.988 131 S CB -0.452 62.668 63.200 -0.134 0.000 0.838 131 S HN 0.284 nan 8.310 nan 0.000 0.462 132 V N 1.507 121.181 119.914 -0.401 0.000 2.343 132 V HA -0.130 3.990 4.120 0.000 0.000 0.247 132 V C 2.647 178.568 176.094 -0.288 0.000 1.051 132 V CA 2.176 64.244 62.300 -0.387 0.000 1.036 132 V CB -1.007 30.495 31.823 -0.534 0.000 0.654 132 V HN 0.485 nan 8.190 nan 0.000 0.451 133 S N -0.378 115.170 115.700 -0.253 0.000 2.370 133 S HA -0.219 4.251 4.470 0.000 0.000 0.226 133 S C 2.079 176.427 174.600 -0.420 0.000 1.033 133 S CA 2.000 60.026 58.200 -0.290 0.000 1.011 133 S CB -0.461 62.658 63.200 -0.136 0.000 0.852 133 S HN 0.691 nan 8.310 nan 0.000 0.457 134 T N 2.200 116.578 114.554 -0.293 0.000 2.708 134 T HA -0.078 4.272 4.350 0.000 0.000 0.266 134 T C 1.964 176.508 174.700 -0.260 0.000 1.037 134 T CA 1.363 63.305 62.100 -0.264 0.000 1.146 134 T CB -0.513 68.249 68.868 -0.177 0.000 0.865 134 T HN 0.188 nan 8.240 nan 0.000 0.435 135 V N 1.619 121.398 119.914 -0.224 0.000 2.287 135 V HA -0.140 3.980 4.120 0.000 0.000 0.248 135 V C 2.485 178.453 176.094 -0.211 0.000 1.053 135 V CA 1.527 63.718 62.300 -0.181 0.000 1.027 135 V CB -0.697 31.036 31.823 -0.149 0.000 0.646 135 V HN 0.455 nan 8.190 nan 0.000 0.447 136 L N 0.572 121.611 121.223 -0.308 0.000 2.265 136 L HA -0.119 4.221 4.340 0.000 0.000 0.215 136 L C 2.271 178.909 176.870 -0.387 0.000 1.117 136 L CA 1.883 56.512 54.840 -0.352 0.000 0.782 136 L CB -0.705 41.070 42.059 -0.474 0.000 0.914 136 L HN 0.612 nan 8.230 nan 0.000 0.441 137 T N -5.526 108.707 114.554 -0.536 0.000 3.054 137 T HA 0.033 4.383 4.350 0.000 0.000 0.255 137 T C 1.711 176.284 174.700 -0.212 0.000 1.035 137 T CA 0.387 62.138 62.100 -0.582 0.000 0.941 137 T CB 0.134 68.419 68.868 -0.973 0.000 1.026 137 T HN 0.298 nan 8.240 nan 0.000 0.533 138 S N 1.916 117.536 115.700 -0.134 0.000 2.474 138 S HA 0.022 4.492 4.470 0.000 0.000 0.235 138 S C 1.505 176.107 174.600 0.004 0.000 0.997 138 S CA 0.257 58.414 58.200 -0.072 0.000 0.949 138 S CB -0.435 62.721 63.200 -0.073 0.000 0.766 138 S HN 0.593 nan 8.310 nan 0.000 0.517 139 K N -0.470 119.960 120.400 0.050 0.000 2.399 139 K HA 0.294 4.615 4.320 0.000 0.000 0.204 139 K C 0.451 177.056 176.600 0.008 0.000 1.023 139 K CA -0.211 56.102 56.287 0.044 0.000 1.127 139 K CB -0.021 32.497 32.500 0.030 0.000 0.856 139 K HN 0.376 nan 8.250 nan 0.000 0.514 140 Y N 2.028 122.239 120.300 -0.149 0.000 2.274 140 Y HA -0.191 4.359 4.550 0.001 0.000 0.290 140 Y C 1.117 176.987 175.900 -0.051 0.000 1.145 140 Y CA 0.737 58.750 58.100 -0.146 0.000 1.203 140 Y CB 0.322 38.714 38.460 -0.114 0.000 0.984 140 Y HN 0.123 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.574 120.500 0.124 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.155 56.100 0.092 0.000 0.921 141 R CB 0.000 30.349 30.300 0.082 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535