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 3mdk_1_A DATA FIRST_RESID 6 DATA SEQUENCE RLACYSDPAD HYSHRVRLVL AEKGVSVQLI DVDPAHLPRK LAEVNPYGSV DATA SEQUENCE PTLVDRDLAL YESTVVXEYL EERYPHPPLX PVYPVARGNS RLLXHRIQRD DATA SEQUENCE WCALADTVLD PRSSEAARTE ARKALRESLT GVSPLFSEFA CFXSDEQSLV DATA SEQUENCE DCCLLPILWR LPVLGIELPR QAKPLLDYXE RQFAREPFQA SLSSVEREXR 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.323 176.300 0.038 0.000 0.893 6 R CA 0.000 56.115 56.100 0.025 0.000 0.921 6 R CB 0.000 30.300 30.300 0.000 0.000 0.687 7 L N 1.983 123.244 121.223 0.063 0.000 2.573 7 L HA 0.178 4.505 4.340 -0.022 0.000 0.290 7 L C -0.167 176.719 176.870 0.027 0.000 1.247 7 L CA 1.048 55.936 54.840 0.080 0.000 0.876 7 L CB 0.579 42.712 42.059 0.124 0.000 1.123 7 L HN 0.781 nan 8.230 nan 0.000 0.505 8 A N 4.153 126.984 122.820 0.018 0.000 2.355 8 A HA 0.644 4.951 4.320 -0.022 0.000 0.324 8 A C -1.156 176.401 177.584 -0.045 0.000 1.117 8 A CA -0.513 51.491 52.037 -0.054 0.000 0.785 8 A CB 1.486 20.419 19.000 -0.110 0.000 1.254 8 A HN 0.792 nan 8.150 nan 0.000 0.453 9 C N 2.268 121.501 119.300 -0.112 0.000 2.383 9 C HA 0.656 5.102 4.460 -0.022 0.000 0.330 9 C C -1.256 173.649 174.990 -0.140 0.000 1.168 9 C CA -0.832 58.159 59.018 -0.045 0.000 1.374 9 C CB -0.994 26.750 27.740 0.007 0.000 2.014 9 C HN 0.707 nan 8.230 nan 0.000 0.439 10 Y N 3.878 124.200 120.300 0.037 0.000 2.436 10 Y HA 0.432 4.968 4.550 -0.024 0.000 0.336 10 Y C 0.965 176.885 175.900 0.032 0.000 1.049 10 Y CA 0.851 58.969 58.100 0.029 0.000 1.294 10 Y CB 0.942 39.420 38.460 0.029 0.000 1.179 10 Y HN 0.698 nan 8.280 nan 0.000 0.520 11 S N 2.619 118.392 115.700 0.122 0.000 2.548 11 S HA 0.230 4.686 4.470 -0.022 0.000 0.276 11 S C -1.668 172.972 174.600 0.067 0.000 1.129 11 S CA -1.007 57.241 58.200 0.079 0.000 0.931 11 S CB 1.011 64.226 63.200 0.025 0.000 1.068 11 S HN 0.642 nan 8.310 nan 0.000 0.480 12 D N 5.007 125.447 120.400 0.066 0.000 2.339 12 D HA 0.348 4.975 4.640 -0.022 0.000 0.241 12 D C -1.205 175.109 176.300 0.023 0.000 1.183 12 D CA -2.179 51.851 54.000 0.050 0.000 0.859 12 D CB 1.611 42.446 40.800 0.059 0.000 1.067 12 D HN 0.312 nan 8.370 nan 0.000 0.484 13 P HA -0.133 nan 4.420 nan 0.000 0.222 13 P C 0.662 177.940 177.300 -0.037 0.000 1.142 13 P CA 0.780 63.856 63.100 -0.040 0.000 0.788 13 P CB 0.307 31.985 31.700 -0.037 0.000 0.767 14 A N -0.719 122.106 122.820 0.007 0.000 2.169 14 A HA 0.061 4.367 4.320 -0.022 0.000 0.210 14 A C 0.864 178.489 177.584 0.068 0.000 1.168 14 A CA 0.127 52.184 52.037 0.033 0.000 0.813 14 A CB -0.609 18.417 19.000 0.043 0.000 0.861 14 A HN 0.123 nan 8.150 nan 0.000 0.481 15 D N -0.402 120.037 120.400 0.066 0.000 2.317 15 D HA 0.087 4.713 4.640 -0.022 0.000 0.252 15 D C 1.410 177.762 176.300 0.087 0.000 1.174 15 D CA -0.218 53.831 54.000 0.081 0.000 0.866 15 D CB 0.332 41.180 40.800 0.081 0.000 1.127 15 D HN 0.479 nan 8.370 nan 0.000 0.467 16 H N 3.206 122.311 119.070 0.059 0.000 2.421 16 H HA -0.202 4.341 4.556 -0.023 0.000 0.298 16 H C 0.558 175.873 175.328 -0.022 0.000 1.087 16 H CA 1.249 57.309 56.048 0.020 0.000 1.330 16 H CB -0.287 29.427 29.762 -0.080 0.000 1.388 16 H HN 0.539 nan 8.280 nan 0.000 0.526 17 Y N 1.831 121.913 120.300 -0.363 0.000 2.242 17 Y HA -0.108 4.428 4.550 -0.023 0.000 0.291 17 Y C 3.149 179.056 175.900 0.012 0.000 1.137 17 Y CA 1.275 59.276 58.100 -0.165 0.000 1.181 17 Y CB -0.187 38.150 38.460 -0.204 0.000 0.989 17 Y HN 0.213 nan 8.280 nan 0.000 0.527 18 S N -1.439 114.356 115.700 0.159 0.000 2.383 18 S HA -0.215 4.241 4.470 -0.022 0.000 0.227 18 S C 1.831 176.522 174.600 0.151 0.000 1.026 18 S CA 1.119 59.401 58.200 0.135 0.000 0.981 18 S CB -0.508 62.749 63.200 0.095 0.000 0.818 18 S HN 0.619 nan 8.310 nan 0.000 0.472 19 H N 1.265 120.353 119.070 0.029 0.000 2.319 19 H HA -0.087 4.456 4.556 -0.023 0.000 0.297 19 H C 2.451 177.795 175.328 0.026 0.000 1.097 19 H CA 1.370 57.415 56.048 -0.005 0.000 1.285 19 H CB 0.079 29.845 29.762 0.006 0.000 1.368 19 H HN 0.222 nan 8.280 nan 0.000 0.495 20 R N -0.286 120.311 120.500 0.162 0.000 2.113 20 R HA -0.170 4.157 4.340 -0.022 0.000 0.244 20 R C 2.428 178.801 176.300 0.121 0.000 1.142 20 R CA 1.888 58.059 56.100 0.118 0.000 0.953 20 R CB -0.324 30.075 30.300 0.165 0.000 0.860 20 R HN 0.217 nan 8.270 nan 0.000 0.438 21 V N 0.442 120.435 119.914 0.132 0.000 2.488 21 V HA -0.151 3.955 4.120 -0.022 0.000 0.246 21 V C 2.224 178.367 176.094 0.082 0.000 1.046 21 V CA 1.432 63.800 62.300 0.113 0.000 1.053 21 V CB -0.438 31.459 31.823 0.123 0.000 0.679 21 V HN 0.288 nan 8.190 nan 0.000 0.458 22 R N -0.422 120.123 120.500 0.076 0.000 2.105 22 R HA -0.168 4.158 4.340 -0.022 0.000 0.239 22 R C 2.222 178.533 176.300 0.018 0.000 1.135 22 R CA 1.506 57.623 56.100 0.028 0.000 0.967 22 R CB -0.469 29.828 30.300 -0.005 0.000 0.861 22 R HN 0.379 nan 8.270 nan 0.000 0.442 23 L N 0.545 121.802 121.223 0.056 0.000 2.027 23 L HA -0.113 4.214 4.340 -0.022 0.000 0.206 23 L C 2.059 178.956 176.870 0.045 0.000 1.074 23 L CA 1.539 56.399 54.840 0.033 0.000 0.745 23 L CB -0.409 41.671 42.059 0.035 0.000 0.898 23 L HN -0.123 nan 8.230 nan 0.000 0.433 24 V N -0.070 119.881 119.914 0.062 0.000 2.287 24 V HA -0.337 3.769 4.120 -0.022 0.000 0.248 24 V C 2.647 178.757 176.094 0.026 0.000 1.053 24 V CA 2.169 64.505 62.300 0.060 0.000 1.027 24 V CB -0.701 31.171 31.823 0.082 0.000 0.646 24 V HN 0.452 nan 8.190 nan 0.000 0.447 25 L N 0.106 121.335 121.223 0.010 0.000 2.012 25 L HA -0.224 4.103 4.340 -0.022 0.000 0.210 25 L C 2.757 179.594 176.870 -0.056 0.000 1.073 25 L CA 1.767 56.583 54.840 -0.041 0.000 0.748 25 L CB -0.856 41.181 42.059 -0.036 0.000 0.891 25 L HN 0.381 nan 8.230 nan 0.000 0.431 26 A N -0.489 122.310 122.820 -0.035 0.000 1.940 26 A HA -0.203 4.104 4.320 -0.022 0.000 0.219 26 A C 2.202 179.779 177.584 -0.012 0.000 1.176 26 A CA 1.582 53.599 52.037 -0.034 0.000 0.631 26 A CB -0.353 18.623 19.000 -0.041 0.000 0.814 26 A HN 0.404 nan 8.150 nan 0.000 0.446 27 E N 0.045 120.252 120.200 0.011 0.000 2.106 27 E HA -0.125 4.212 4.350 -0.022 0.000 0.192 27 E C 1.517 178.128 176.600 0.018 0.000 0.984 27 E CA 0.882 57.302 56.400 0.032 0.000 0.806 27 E CB -0.204 29.529 29.700 0.056 0.000 0.750 27 E HN 0.446 nan 8.360 nan 0.000 0.458 28 K N -0.242 120.152 120.400 -0.010 0.000 2.418 28 K HA 0.035 4.342 4.320 -0.022 0.000 0.195 28 K C 1.101 177.663 176.600 -0.064 0.000 1.035 28 K CA 0.662 56.933 56.287 -0.028 0.000 1.003 28 K CB 0.044 32.498 32.500 -0.076 0.000 0.793 28 K HN 0.248 nan 8.250 nan 0.000 0.494 29 G N 2.397 111.158 108.800 -0.065 0.000 2.283 29 G HA2 -0.257 3.689 3.960 -0.022 0.000 0.280 29 G HA3 -0.257 3.689 3.960 -0.022 0.000 0.280 29 G C 0.284 175.113 174.900 -0.118 0.000 1.029 29 G CA 0.615 45.674 45.100 -0.068 0.000 0.840 29 G HN 0.274 nan 8.290 nan 0.000 0.505 30 V N -1.947 117.843 119.914 -0.207 0.000 2.607 30 V HA 0.827 4.933 4.120 -0.022 0.000 0.289 30 V C 0.825 176.820 176.094 -0.166 0.000 1.053 30 V CA -0.084 62.049 62.300 -0.278 0.000 0.996 30 V CB 1.820 33.251 31.823 -0.654 0.000 0.995 30 V HN 1.090 nan 8.190 nan 0.000 0.476 31 S N 3.794 119.424 115.700 -0.116 0.000 2.465 31 S HA 0.453 4.909 4.470 -0.022 0.000 0.280 31 S C -0.499 174.064 174.600 -0.061 0.000 1.232 31 S CA 0.101 58.260 58.200 -0.068 0.000 1.066 31 S CB 0.288 63.465 63.200 -0.038 0.000 0.929 31 S HN 1.760 nan 8.310 nan 0.000 0.494 32 V N 5.821 125.700 119.914 -0.058 0.000 2.709 32 V HA 0.504 4.610 4.120 -0.022 0.000 0.308 32 V C -0.667 175.395 176.094 -0.053 0.000 1.062 32 V CA -0.791 61.481 62.300 -0.048 0.000 0.901 32 V CB 1.993 33.786 31.823 -0.049 0.000 1.003 32 V HN 0.947 nan 8.190 nan 0.000 0.425 33 Q N 5.540 125.306 119.800 -0.056 0.000 2.344 33 Q HA 0.419 4.746 4.340 -0.022 0.000 0.253 33 Q C -1.236 174.698 176.000 -0.112 0.000 1.050 33 Q CA -0.379 55.377 55.803 -0.077 0.000 0.912 33 Q CB 0.823 29.514 28.738 -0.078 0.000 1.258 33 Q HN 0.807 nan 8.270 nan 0.000 0.443 34 L N 5.876 127.038 121.223 -0.102 0.000 2.290 34 L HA 0.365 4.691 4.340 -0.022 0.000 0.284 34 L C -0.199 176.585 176.870 -0.144 0.000 1.078 34 L CA -0.375 54.396 54.840 -0.116 0.000 0.815 34 L CB 0.815 42.823 42.059 -0.085 0.000 1.162 34 L HN 0.624 nan 8.230 nan 0.000 0.435 35 I N 2.990 123.433 120.570 -0.213 0.000 2.359 35 I HA 0.176 4.333 4.170 -0.022 0.000 0.284 35 I C -0.464 175.606 176.117 -0.079 0.000 1.018 35 I CA -0.673 60.504 61.300 -0.205 0.000 1.173 35 I CB 1.367 39.092 38.000 -0.459 0.000 1.326 35 I HN 0.458 nan 8.210 nan 0.000 0.462 36 D N 5.882 126.265 120.400 -0.029 0.000 2.424 36 D HA 0.234 4.860 4.640 -0.022 0.000 0.244 36 D C -0.229 176.110 176.300 0.064 0.000 1.134 36 D CA 0.238 54.245 54.000 0.012 0.000 0.881 36 D CB 1.425 42.226 40.800 0.001 0.000 1.191 36 D HN 0.248 nan 8.370 nan 0.000 0.445 37 V N -0.307 119.658 119.914 0.085 0.000 2.540 37 V HA 0.411 4.518 4.120 -0.022 0.000 0.302 37 V C -0.254 175.887 176.094 0.078 0.000 1.035 37 V CA -1.064 61.301 62.300 0.109 0.000 0.873 37 V CB 2.066 33.975 31.823 0.143 0.000 0.992 37 V HN 0.262 nan 8.190 nan 0.000 0.428 38 D N 5.683 126.134 120.400 0.085 0.000 2.295 38 D HA 0.409 5.035 4.640 -0.022 0.000 0.248 38 D C -1.670 174.661 176.300 0.051 0.000 1.154 38 D CA -2.059 51.987 54.000 0.077 0.000 0.857 38 D CB 2.239 43.113 40.800 0.123 0.000 1.117 38 D HN 0.389 nan 8.370 nan 0.000 0.468 39 P HA -0.041 nan 4.420 nan 0.000 0.225 39 P C 0.721 177.991 177.300 -0.051 0.000 1.148 39 P CA 0.720 63.819 63.100 -0.002 0.000 0.779 39 P CB 0.235 31.937 31.700 0.004 0.000 0.780 40 A N -1.590 121.168 122.820 -0.103 0.000 2.067 40 A HA -0.063 4.243 4.320 -0.022 0.000 0.217 40 A C 0.637 177.958 177.584 -0.440 0.000 1.156 40 A CA 0.979 52.840 52.037 -0.293 0.000 0.683 40 A CB -0.589 18.173 19.000 -0.396 0.000 0.808 40 A HN 0.176 nan 8.150 nan 0.000 0.455 41 H N -0.398 118.674 119.070 0.005 0.000 3.036 41 H HA 0.393 4.936 4.556 -0.023 0.000 0.295 41 H C -1.565 173.762 175.328 -0.001 0.000 1.124 41 H CA -0.770 55.279 56.048 0.002 0.000 1.507 41 H CB 0.571 30.337 29.762 0.007 0.000 1.591 41 H HN 0.136 nan 8.280 nan 0.000 0.510 42 L N 4.986 126.260 121.223 0.085 0.000 2.278 42 L HA 0.299 4.626 4.340 -0.022 0.000 0.287 42 L C -1.712 175.166 176.870 0.013 0.000 1.072 42 L CA -1.659 53.194 54.840 0.023 0.000 0.819 42 L CB -0.034 42.010 42.059 -0.024 0.000 1.176 42 L HN 0.287 nan 8.230 nan 0.000 0.435 43 P HA 0.063 nan 4.420 nan 0.000 0.266 43 P C 0.420 177.691 177.300 -0.049 0.000 1.195 43 P CA -0.453 62.651 63.100 0.006 0.000 0.768 43 P CB 0.861 32.599 31.700 0.063 0.000 0.838 44 R N 3.264 123.750 120.500 -0.023 0.000 2.091 44 R HA -0.151 4.176 4.340 -0.022 0.000 0.238 44 R C 1.687 177.951 176.300 -0.060 0.000 1.136 44 R CA 1.847 57.925 56.100 -0.037 0.000 0.959 44 R CB -0.443 29.847 30.300 -0.016 0.000 0.856 44 R HN 0.416 nan 8.270 nan 0.000 0.437 45 K N -0.384 119.993 120.400 -0.038 0.000 2.362 45 K HA -0.095 4.211 4.320 -0.022 0.000 0.200 45 K C 1.684 178.183 176.600 -0.169 0.000 1.046 45 K CA 0.932 57.202 56.287 -0.029 0.000 0.952 45 K CB -0.085 32.469 32.500 0.091 0.000 0.753 45 K HN 0.142 nan 8.250 nan 0.000 0.466 46 L N 0.431 121.437 121.223 -0.360 0.000 2.127 46 L HA 0.100 4.427 4.340 -0.022 0.000 0.203 46 L C 2.138 178.826 176.870 -0.305 0.000 1.080 46 L CA 1.298 55.789 54.840 -0.581 0.000 0.768 46 L CB -0.489 41.090 42.059 -0.800 0.000 0.924 46 L HN 0.020 nan 8.230 nan 0.000 0.444 47 A N -0.481 122.212 122.820 -0.211 0.000 1.940 47 A HA -0.255 4.052 4.320 -0.022 0.000 0.219 47 A C 2.162 179.667 177.584 -0.132 0.000 1.176 47 A CA 1.948 53.891 52.037 -0.156 0.000 0.631 47 A CB -0.696 18.237 19.000 -0.111 0.000 0.814 47 A HN 0.612 nan 8.150 nan 0.000 0.446 48 E N -0.746 119.390 120.200 -0.107 0.000 2.160 48 E HA -0.147 4.190 4.350 -0.022 0.000 0.195 48 E C 1.820 178.383 176.600 -0.061 0.000 0.991 48 E CA 1.736 58.094 56.400 -0.071 0.000 0.810 48 E CB -0.135 29.538 29.700 -0.044 0.000 0.742 48 E HN 0.699 nan 8.360 nan 0.000 0.466 49 V N -2.098 117.772 119.914 -0.073 0.000 3.645 49 V HA 0.217 4.323 4.120 -0.022 0.000 0.275 49 V C 0.192 176.281 176.094 -0.007 0.000 1.356 49 V CA -0.264 62.024 62.300 -0.020 0.000 1.051 49 V CB 0.493 32.326 31.823 0.015 0.000 0.828 49 V HN 0.027 nan 8.190 nan 0.000 0.441 50 N N 1.890 120.511 118.700 -0.132 0.000 2.576 50 N HA 0.442 5.168 4.740 -0.022 0.000 0.269 50 N C -2.097 173.218 175.510 -0.324 0.000 1.058 50 N CA -1.875 50.995 53.050 -0.300 0.000 0.860 50 N CB 2.237 40.463 38.487 -0.435 0.000 1.249 50 N HN 0.089 nan 8.380 nan 0.000 0.525 51 P HA -0.016 nan 4.420 nan 0.000 0.237 51 P C 0.182 177.171 177.300 -0.518 0.000 1.178 51 P CA 0.827 63.665 63.100 -0.437 0.000 0.766 51 P CB 0.077 31.459 31.700 -0.530 0.000 0.876 52 Y N -0.516 119.620 120.300 -0.272 0.000 2.462 52 Y HA 0.396 4.932 4.550 -0.024 0.000 0.261 52 Y C 1.894 177.668 175.900 -0.210 0.000 1.146 52 Y CA 0.296 58.265 58.100 -0.219 0.000 1.283 52 Y CB -0.671 37.648 38.460 -0.235 0.000 1.090 52 Y HN -0.015 nan 8.280 nan 0.000 0.526 53 G N 1.556 110.278 108.800 -0.130 0.000 2.305 53 G HA2 -0.300 3.646 3.960 -0.022 0.000 0.287 53 G HA3 -0.300 3.646 3.960 -0.022 0.000 0.287 53 G C 0.162 175.002 174.900 -0.101 0.000 1.036 53 G CA 0.475 45.498 45.100 -0.128 0.000 0.887 53 G HN 0.463 nan 8.290 nan 0.000 0.505 54 S N -1.665 113.958 115.700 -0.128 0.000 2.687 54 S HA 0.863 5.319 4.470 -0.022 0.000 0.283 54 S C 0.112 174.691 174.600 -0.035 0.000 1.170 54 S CA -0.180 57.974 58.200 -0.078 0.000 1.008 54 S CB 2.842 65.990 63.200 -0.086 0.000 1.026 54 S HN 1.751 nan 8.310 nan 0.000 0.541 55 V N -2.028 117.895 119.914 0.015 0.000 2.876 55 V HA 0.792 4.898 4.120 -0.022 0.000 0.312 55 V C -2.897 173.246 176.094 0.081 0.000 1.085 55 V CA -2.489 59.856 62.300 0.074 0.000 0.945 55 V CB 1.361 33.241 31.823 0.095 0.000 1.017 55 V HN 0.885 nan 8.190 nan 0.000 0.428 56 P HA 0.462 nan 4.420 nan 0.000 0.281 56 P C -0.578 176.825 177.300 0.171 0.000 1.249 56 P CA 0.027 63.212 63.100 0.143 0.000 0.810 56 P CB 1.405 33.189 31.700 0.139 0.000 1.008 57 T N 2.410 117.091 114.554 0.212 0.000 2.841 57 T HA 0.380 4.717 4.350 -0.022 0.000 0.285 57 T C -0.546 174.305 174.700 0.253 0.000 0.991 57 T CA -0.358 61.889 62.100 0.246 0.000 0.966 57 T CB 0.925 69.918 68.868 0.208 0.000 0.962 57 T HN 0.189 nan 8.240 nan 0.000 0.438 58 L N 4.809 126.144 121.223 0.188 0.000 2.282 58 L HA 0.733 5.060 4.340 -0.022 0.000 0.288 58 L C -0.976 175.966 176.870 0.120 0.000 1.033 58 L CA -0.301 54.623 54.840 0.140 0.000 0.807 58 L CB 1.084 43.204 42.059 0.103 0.000 1.209 58 L HN 0.457 nan 8.230 nan 0.000 0.423 59 V N 4.273 124.265 119.914 0.131 0.000 2.588 59 V HA 0.607 4.713 4.120 -0.022 0.000 0.304 59 V C -0.624 175.518 176.094 0.079 0.000 1.042 59 V CA -0.692 61.674 62.300 0.110 0.000 0.877 59 V CB 1.702 33.633 31.823 0.181 0.000 0.996 59 V HN 0.732 nan 8.190 nan 0.000 0.425 60 D N 1.711 122.144 120.400 0.055 0.000 2.758 60 D HA 0.362 4.989 4.640 -0.022 0.000 0.279 60 D C -0.275 176.053 176.300 0.046 0.000 1.111 60 D CA -0.932 53.106 54.000 0.063 0.000 1.109 60 D CB 2.070 42.918 40.800 0.079 0.000 1.428 60 D HN 0.411 nan 8.370 nan 0.000 0.586 61 R N 0.717 121.244 120.500 0.045 0.000 2.522 61 R HA 0.011 4.338 4.340 -0.022 0.000 0.284 61 R C -0.350 175.964 176.300 0.022 0.000 1.032 61 R CA 0.572 56.693 56.100 0.033 0.000 1.049 61 R CB -0.006 30.313 30.300 0.032 0.000 0.956 61 R HN 0.425 nan 8.270 nan 0.000 0.422 62 D N 1.014 121.424 120.400 0.017 0.000 3.059 62 D HA -0.263 4.364 4.640 -0.022 0.000 0.213 62 D C -0.480 175.814 176.300 -0.010 0.000 1.144 62 D CA 1.173 55.177 54.000 0.006 0.000 0.975 62 D CB -0.627 40.176 40.800 0.005 0.000 1.125 62 D HN 0.272 nan 8.370 nan 0.000 0.412 63 L N 0.085 121.299 121.223 -0.016 0.000 2.356 63 L HA 0.645 4.972 4.340 -0.022 0.000 0.277 63 L C -0.975 175.871 176.870 -0.040 0.000 0.996 63 L CA -0.537 54.265 54.840 -0.063 0.000 0.822 63 L CB 1.979 43.966 42.059 -0.119 0.000 1.256 63 L HN 0.025 nan 8.230 nan 0.000 0.413 64 A N 6.526 129.319 122.820 -0.044 0.000 2.457 64 A HA 0.725 5.031 4.320 -0.022 0.000 0.283 64 A C -1.541 176.021 177.584 -0.035 0.000 1.166 64 A CA -0.382 51.669 52.037 0.025 0.000 0.740 64 A CB 0.508 19.570 19.000 0.103 0.000 1.181 64 A HN 0.625 nan 8.150 nan 0.000 0.446 65 L N 2.853 124.038 121.223 -0.064 0.000 2.346 65 L HA 0.825 5.152 4.340 -0.022 0.000 0.274 65 L C -0.342 176.534 176.870 0.010 0.000 1.007 65 L CA -0.929 53.807 54.840 -0.173 0.000 0.818 65 L CB 1.687 43.605 42.059 -0.236 0.000 1.284 65 L HN 0.866 nan 8.230 nan 0.000 0.424 66 Y N -0.625 119.680 120.300 0.007 0.000 2.829 66 Y HA 0.641 5.181 4.550 -0.017 0.000 0.322 66 Y C -0.633 175.262 175.900 -0.007 0.000 1.357 66 Y CA -1.427 56.682 58.100 0.016 0.000 1.081 66 Y CB 0.762 39.237 38.460 0.026 0.000 1.339 66 Y HN 0.568 nan 8.280 nan 0.000 0.469 67 E N 0.652 120.976 120.200 0.206 0.000 7.473 67 E HA -0.181 4.156 4.350 -0.022 0.000 0.374 67 E C 0.730 177.366 176.600 0.060 0.000 0.644 67 E CA 0.688 57.124 56.400 0.060 0.000 1.131 67 E CB -0.124 29.574 29.700 -0.004 0.000 0.938 67 E HN 1.097 nan 8.360 nan 0.000 0.266 68 S N 2.048 117.789 115.700 0.067 0.000 2.380 68 S HA -0.293 4.163 4.470 -0.022 0.000 0.229 68 S C 1.790 176.459 174.600 0.115 0.000 1.043 68 S CA 2.500 60.773 58.200 0.122 0.000 1.038 68 S CB -0.669 62.649 63.200 0.196 0.000 0.872 68 S HN 0.783 nan 8.310 nan 0.000 0.456 69 T N -0.323 114.287 114.554 0.094 0.000 2.904 69 T HA 0.089 4.426 4.350 -0.022 0.000 0.267 69 T C 1.785 176.527 174.700 0.070 0.000 1.059 69 T CA 0.938 63.092 62.100 0.089 0.000 1.137 69 T CB -0.913 68.004 68.868 0.080 0.000 0.879 69 T HN 0.250 nan 8.240 nan 0.000 0.467 70 V N 1.634 121.573 119.914 0.041 0.000 2.343 70 V HA -0.050 4.057 4.120 -0.022 0.000 0.247 70 V C 2.058 178.198 176.094 0.077 0.000 1.051 70 V CA 0.867 63.181 62.300 0.024 0.000 1.036 70 V CB -0.729 31.064 31.823 -0.050 0.000 0.654 70 V HN 0.405 nan 8.190 nan 0.000 0.451 74 Y N 2.817 123.131 120.300 0.023 0.000 2.145 74 Y HA -0.037 4.496 4.550 -0.029 0.000 0.286 74 Y C 2.100 178.028 175.900 0.047 0.000 1.145 74 Y CA 1.775 59.885 58.100 0.016 0.000 1.148 74 Y CB -0.229 38.243 38.460 0.019 0.000 0.981 74 Y HN -0.040 nan 8.280 nan 0.000 0.507 75 L N 0.106 121.330 121.223 0.001 0.000 2.093 75 L HA -0.160 4.167 4.340 -0.022 0.000 0.208 75 L C 2.485 179.352 176.870 -0.005 0.000 1.085 75 L CA 1.684 56.536 54.840 0.020 0.000 0.755 75 L CB -0.615 41.548 42.059 0.173 0.000 0.904 75 L HN 0.223 nan 8.230 nan 0.000 0.435 76 E N 0.909 121.103 120.200 -0.010 0.000 2.085 76 E HA -0.256 4.081 4.350 -0.022 0.000 0.194 76 E C 1.913 178.454 176.600 -0.097 0.000 0.994 76 E CA 1.725 58.110 56.400 -0.025 0.000 0.801 76 E CB 0.025 29.722 29.700 -0.005 0.000 0.743 76 E HN 0.467 nan 8.360 nan 0.000 0.453 77 E N -0.783 119.321 120.200 -0.160 0.000 2.122 77 E HA -0.099 4.237 4.350 -0.022 0.000 0.190 77 E C 2.172 178.588 176.600 -0.308 0.000 0.977 77 E CA 0.806 57.088 56.400 -0.196 0.000 0.820 77 E CB -0.076 29.535 29.700 -0.149 0.000 0.770 77 E HN 0.043 nan 8.360 nan 0.000 0.462 78 R N 0.432 120.612 120.500 -0.533 0.000 2.090 78 R HA -0.084 4.243 4.340 -0.022 0.000 0.228 78 R C -0.011 175.853 176.300 -0.727 0.000 1.110 78 R CA 1.241 56.887 56.100 -0.756 0.000 0.973 78 R CB -0.034 29.490 30.300 -1.293 0.000 0.869 78 R HN 0.081 nan 8.270 nan 0.000 0.440 79 Y N 0.123 120.304 120.300 -0.199 0.000 2.863 79 Y HA 0.375 4.916 4.550 -0.014 0.000 0.348 79 Y C -1.869 173.960 175.900 -0.119 0.000 1.028 79 Y CA -2.912 55.122 58.100 -0.111 0.000 1.213 79 Y CB 1.748 40.163 38.460 -0.074 0.000 1.120 79 Y HN 0.129 nan 8.280 nan 0.000 0.598 80 P HA -0.095 nan 4.420 nan 0.000 0.226 80 P C -0.394 176.737 177.300 -0.282 0.000 1.153 80 P CA 1.284 64.243 63.100 -0.235 0.000 0.777 80 P CB 0.240 31.711 31.700 -0.381 0.000 0.794 81 H N 0.750 119.852 119.070 0.053 0.000 2.511 81 H HA 0.330 4.875 4.556 -0.018 0.000 0.328 81 H C -2.022 173.334 175.328 0.046 0.000 1.044 81 H CA -2.170 53.905 56.048 0.044 0.000 1.212 81 H CB 1.013 30.798 29.762 0.038 0.000 1.428 81 H HN 0.065 nan 8.280 nan 0.000 0.483 82 P HA 0.149 nan 4.420 nan 0.000 0.281 82 P C -2.804 174.545 177.300 0.082 0.000 1.249 82 P CA -1.972 61.217 63.100 0.149 0.000 0.810 82 P CB 0.950 32.715 31.700 0.109 0.000 1.008 83 P HA 0.192 nan 4.420 nan 0.000 0.271 83 P C -0.341 176.985 177.300 0.043 0.000 1.216 83 P CA 0.359 63.473 63.100 0.024 0.000 0.771 83 P CB 0.752 32.464 31.700 0.020 0.000 0.864 87 V N -0.894 119.076 119.914 0.093 0.000 2.725 87 V HA 0.051 4.158 4.120 -0.022 0.000 0.247 87 V C 0.183 176.171 176.094 -0.177 0.000 1.058 87 V CA 1.057 63.326 62.300 -0.052 0.000 1.080 87 V CB -0.529 31.218 31.823 -0.127 0.000 0.713 87 V HN 0.476 nan 8.190 nan 0.000 0.465 88 Y N 0.083 120.375 120.300 -0.012 0.000 2.307 88 Y HA 0.279 4.823 4.550 -0.009 0.000 0.324 88 Y C -1.088 174.802 175.900 -0.017 0.000 1.238 88 Y CA -2.017 56.075 58.100 -0.013 0.000 1.280 88 Y CB 0.195 38.649 38.460 -0.010 0.000 1.248 88 Y HN 0.005 nan 8.280 nan 0.000 0.508 89 P HA -0.179 nan 4.420 nan 0.000 0.216 89 P C 1.414 178.740 177.300 0.044 0.000 1.150 89 P CA 1.245 64.371 63.100 0.044 0.000 0.837 89 P CB 0.182 31.901 31.700 0.031 0.000 0.786 90 V N 0.289 120.240 119.914 0.061 0.000 2.270 90 V HA -0.204 3.903 4.120 -0.022 0.000 0.245 90 V C 2.529 178.631 176.094 0.013 0.000 1.043 90 V CA 2.243 64.560 62.300 0.027 0.000 1.014 90 V CB -1.716 30.120 31.823 0.021 0.000 0.645 90 V HN 0.086 nan 8.190 nan 0.000 0.447 91 A N -0.051 122.788 122.820 0.031 0.000 1.933 91 A HA -0.209 4.097 4.320 -0.022 0.000 0.218 91 A C 2.349 179.931 177.584 -0.003 0.000 1.175 91 A CA 1.707 53.748 52.037 0.007 0.000 0.628 91 A CB -0.474 18.542 19.000 0.027 0.000 0.814 91 A HN 0.518 nan 8.150 nan 0.000 0.444 92 R N -0.817 119.692 120.500 0.016 0.000 2.081 92 R HA -0.106 4.221 4.340 -0.022 0.000 0.235 92 R C 2.409 178.702 176.300 -0.012 0.000 1.131 92 R CA 1.209 57.310 56.100 0.000 0.000 0.960 92 R CB -0.708 29.592 30.300 0.000 0.000 0.856 92 R HN 0.523 nan 8.270 nan 0.000 0.436 93 G N 0.831 109.624 108.800 -0.012 0.000 2.440 93 G HA2 -0.295 3.651 3.960 -0.022 0.000 0.218 93 G HA3 -0.295 3.651 3.960 -0.022 0.000 0.218 93 G C 1.052 175.934 174.900 -0.031 0.000 1.154 93 G CA 1.044 46.132 45.100 -0.020 0.000 0.767 93 G HN 0.377 nan 8.290 nan 0.000 0.552 94 N N 0.213 118.889 118.700 -0.041 0.000 2.166 94 N HA -0.073 4.653 4.740 -0.022 0.000 0.186 94 N C 2.449 177.908 175.510 -0.085 0.000 1.019 94 N CA 1.068 54.078 53.050 -0.068 0.000 0.856 94 N CB -0.018 38.418 38.487 -0.085 0.000 0.993 94 N HN 0.229 nan 8.380 nan 0.000 0.426 95 S N 0.614 116.272 115.700 -0.070 0.000 2.368 95 S HA -0.022 4.435 4.470 -0.022 0.000 0.224 95 S C 1.760 176.341 174.600 -0.031 0.000 1.029 95 S CA 0.865 59.025 58.200 -0.067 0.000 0.988 95 S CB -0.039 63.136 63.200 -0.042 0.000 0.838 95 S HN 0.307 nan 8.310 nan 0.000 0.462 96 R N 0.455 120.946 120.500 -0.015 0.000 2.075 96 R HA 0.006 4.333 4.340 -0.022 0.000 0.232 96 R C 2.300 178.614 176.300 0.022 0.000 1.126 96 R CA 0.942 57.047 56.100 0.008 0.000 0.963 96 R CB -0.589 29.711 30.300 0.000 0.000 0.858 96 R HN 0.264 nan 8.270 nan 0.000 0.435 97 L N 1.270 122.493 121.223 0.001 0.000 2.012 97 L HA -0.098 4.229 4.340 -0.022 0.000 0.210 97 L C 1.046 177.928 176.870 0.020 0.000 1.073 97 L CA 1.331 56.185 54.840 0.024 0.000 0.748 97 L CB -0.432 41.619 42.059 -0.012 0.000 0.891 97 L HN 0.052 nan 8.230 nan 0.000 0.431 101 R N 0.772 121.121 120.500 -0.251 0.000 2.081 101 R HA 0.026 4.352 4.340 -0.022 0.000 0.235 101 R C 1.884 177.939 176.300 -0.409 0.000 1.131 101 R CA 1.849 57.727 56.100 -0.371 0.000 0.960 101 R CB -0.213 29.921 30.300 -0.278 0.000 0.856 101 R HN 0.349 nan 8.270 nan 0.000 0.436 102 I N 0.892 121.284 120.570 -0.297 0.000 2.163 102 I HA -0.336 3.820 4.170 -0.022 0.000 0.243 102 I C 2.738 178.820 176.117 -0.059 0.000 1.085 102 I CA 1.379 62.546 61.300 -0.221 0.000 1.347 102 I CB -0.252 37.796 38.000 0.081 0.000 1.044 102 I HN 0.154 nan 8.210 nan 0.000 0.408 103 Q N 1.598 121.387 119.800 -0.019 0.000 2.030 103 Q HA -0.248 4.079 4.340 -0.022 0.000 0.204 103 Q C 2.240 178.237 176.000 -0.004 0.000 0.986 103 Q CA 2.238 58.076 55.803 0.058 0.000 0.843 103 Q CB -0.230 28.570 28.738 0.103 0.000 0.904 103 Q HN 0.545 nan 8.270 nan 0.000 0.420 104 R N -0.931 119.470 120.500 -0.166 0.000 2.119 104 R HA 0.006 4.333 4.340 -0.022 0.000 0.222 104 R C 1.145 177.389 176.300 -0.093 0.000 1.088 104 R CA 1.428 57.449 56.100 -0.133 0.000 0.984 104 R CB -0.229 29.931 30.300 -0.234 0.000 0.884 104 R HN 0.177 nan 8.270 nan 0.000 0.447 105 D N -0.330 119.960 120.400 -0.183 0.000 2.183 105 D HA -0.065 4.561 4.640 -0.022 0.000 0.205 105 D C 1.280 177.639 176.300 0.097 0.000 0.962 105 D CA 0.915 54.824 54.000 -0.152 0.000 0.849 105 D CB 0.017 40.554 40.800 -0.438 0.000 0.978 105 D HN 0.320 nan 8.370 nan 0.000 0.488 106 W N -0.017 121.282 121.300 -0.003 0.000 3.227 106 W HA 0.135 4.782 4.660 -0.022 0.000 0.246 106 W C 2.296 178.797 176.519 -0.030 0.000 1.007 106 W CA -0.642 56.693 57.345 -0.016 0.000 1.925 106 W CB -1.337 28.109 29.460 -0.023 0.000 1.062 106 W HN -0.029 nan 8.180 nan 0.000 0.649 107 C N 1.294 120.729 119.300 0.225 0.000 2.413 107 C HA -0.070 4.377 4.460 -0.022 0.000 0.276 107 C C 2.941 178.034 174.990 0.172 0.000 1.248 107 C CA 1.798 60.887 59.018 0.117 0.000 1.742 107 C CB -1.588 26.282 27.740 0.216 0.000 2.017 107 C HN 0.336 nan 8.230 nan 0.000 0.481 108 A N 0.312 123.236 122.820 0.173 0.000 1.933 108 A HA -0.069 4.238 4.320 -0.022 0.000 0.218 108 A C 2.129 179.790 177.584 0.128 0.000 1.175 108 A CA 1.385 53.517 52.037 0.158 0.000 0.628 108 A CB -0.538 18.528 19.000 0.109 0.000 0.814 108 A HN 0.630 nan 8.150 nan 0.000 0.444 109 L N -0.874 120.420 121.223 0.117 0.000 2.056 109 L HA -0.168 4.158 4.340 -0.022 0.000 0.207 109 L C 3.117 180.030 176.870 0.072 0.000 1.078 109 L CA 1.025 55.921 54.840 0.093 0.000 0.749 109 L CB -0.623 41.499 42.059 0.104 0.000 0.901 109 L HN 0.426 nan 8.230 nan 0.000 0.433 110 A N -0.009 122.844 122.820 0.055 0.000 1.940 110 A HA -0.251 4.056 4.320 -0.022 0.000 0.219 110 A C 1.901 179.529 177.584 0.072 0.000 1.176 110 A CA 2.106 54.151 52.037 0.013 0.000 0.631 110 A CB -0.546 18.389 19.000 -0.107 0.000 0.814 110 A HN 0.368 nan 8.150 nan 0.000 0.446 111 D N -0.424 120.061 120.400 0.143 0.000 2.144 111 D HA -0.116 4.511 4.640 -0.022 0.000 0.199 111 D C 2.327 178.704 176.300 0.128 0.000 0.984 111 D CA 2.030 56.147 54.000 0.195 0.000 0.834 111 D CB -0.588 40.369 40.800 0.261 0.000 0.955 111 D HN 0.655 nan 8.370 nan 0.000 0.465 112 T N -1.408 113.207 114.554 0.100 0.000 2.857 112 T HA -0.066 4.271 4.350 -0.022 0.000 0.266 112 T C 2.236 176.971 174.700 0.059 0.000 1.048 112 T CA 0.721 62.865 62.100 0.074 0.000 1.139 112 T CB -0.730 68.176 68.868 0.063 0.000 0.874 112 T HN -0.046 nan 8.240 nan 0.000 0.455 113 V N 1.971 121.917 119.914 0.053 0.000 2.287 113 V HA -0.107 4.000 4.120 -0.022 0.000 0.248 113 V C 2.684 178.803 176.094 0.043 0.000 1.053 113 V CA 1.753 64.076 62.300 0.038 0.000 1.027 113 V CB -0.704 31.134 31.823 0.025 0.000 0.646 113 V HN 0.485 nan 8.190 nan 0.000 0.447 114 L N -0.697 120.563 121.223 0.061 0.000 2.375 114 L HA 0.114 4.440 4.340 -0.022 0.000 0.215 114 L C 0.955 177.864 176.870 0.065 0.000 1.108 114 L CA 0.121 55.000 54.840 0.066 0.000 0.830 114 L CB -0.293 41.820 42.059 0.090 0.000 0.959 114 L HN 0.283 nan 8.230 nan 0.000 0.457 115 D N 1.356 121.797 120.400 0.070 0.000 2.434 115 D HA 0.011 4.637 4.640 -0.022 0.000 0.252 115 D C -1.634 174.692 176.300 0.042 0.000 1.185 115 D CA -1.520 52.515 54.000 0.060 0.000 0.886 115 D CB 1.534 42.372 40.800 0.063 0.000 1.148 115 D HN -0.067 nan 8.370 nan 0.000 0.483 116 P HA -0.016 nan 4.420 nan 0.000 0.226 116 P C 1.201 178.515 177.300 0.023 0.000 1.153 116 P CA 0.444 63.559 63.100 0.026 0.000 0.777 116 P CB 0.337 32.050 31.700 0.022 0.000 0.794 117 R N -0.314 120.201 120.500 0.025 0.000 2.189 117 R HA 0.052 4.378 4.340 -0.022 0.000 0.218 117 R C 1.220 177.533 176.300 0.022 0.000 1.074 117 R CA 0.467 56.580 56.100 0.021 0.000 0.991 117 R CB -0.992 29.321 30.300 0.021 0.000 0.883 117 R HN 0.236 nan 8.270 nan 0.000 0.457 118 S N 1.318 117.034 115.700 0.027 0.000 2.568 118 S HA 0.043 4.500 4.470 -0.022 0.000 0.282 118 S C 0.505 175.117 174.600 0.021 0.000 1.338 118 S CA -0.361 57.854 58.200 0.026 0.000 1.045 118 S CB 0.787 64.006 63.200 0.032 0.000 0.873 118 S HN 0.345 nan 8.310 nan 0.000 0.516 119 S N 3.055 118.766 115.700 0.019 0.000 2.600 119 S HA 0.287 4.743 4.470 -0.022 0.000 0.265 119 S C 0.839 175.449 174.600 0.016 0.000 1.325 119 S CA -0.525 57.685 58.200 0.016 0.000 1.002 119 S CB 0.531 63.740 63.200 0.015 0.000 0.921 119 S HN 0.800 nan 8.310 nan 0.000 0.554 120 E N 1.044 121.252 120.200 0.013 0.000 2.204 120 E HA -0.016 4.320 4.350 -0.022 0.000 0.194 120 E C 2.168 178.775 176.600 0.012 0.000 0.989 120 E CA 1.344 57.751 56.400 0.012 0.000 0.824 120 E CB -0.931 28.774 29.700 0.009 0.000 0.756 120 E HN 0.780 nan 8.360 nan 0.000 0.477 121 A N 1.094 123.922 122.820 0.012 0.000 1.929 121 A HA 0.058 4.364 4.320 -0.022 0.000 0.216 121 A C 2.356 179.949 177.584 0.015 0.000 1.176 121 A CA 1.544 53.588 52.037 0.012 0.000 0.628 121 A CB -0.367 18.640 19.000 0.012 0.000 0.816 121 A HN 0.245 nan 8.150 nan 0.000 0.444 122 A N -0.328 122.503 122.820 0.018 0.000 1.969 122 A HA -0.096 4.210 4.320 -0.022 0.000 0.218 122 A C 2.210 179.808 177.584 0.024 0.000 1.169 122 A CA 1.527 53.577 52.037 0.022 0.000 0.635 122 A CB -0.439 18.576 19.000 0.025 0.000 0.810 122 A HN 0.526 nan 8.150 nan 0.000 0.445 123 R N -0.655 119.857 120.500 0.021 0.000 2.073 123 R HA -0.113 4.214 4.340 -0.022 0.000 0.234 123 R C 2.152 178.460 176.300 0.015 0.000 1.134 123 R CA 2.024 58.136 56.100 0.020 0.000 0.952 123 R CB -0.553 29.758 30.300 0.018 0.000 0.850 123 R HN 0.485 nan 8.270 nan 0.000 0.433 124 T N 0.951 115.512 114.554 0.012 0.000 2.684 124 T HA -0.157 4.179 4.350 -0.022 0.000 0.267 124 T C 1.580 176.286 174.700 0.010 0.000 1.036 124 T CA 1.374 63.479 62.100 0.008 0.000 1.148 124 T CB -0.218 68.654 68.868 0.007 0.000 0.863 124 T HN 0.249 nan 8.240 nan 0.000 0.436 125 E N 1.190 121.398 120.200 0.015 0.000 2.072 125 E HA 0.004 4.340 4.350 -0.022 0.000 0.191 125 E C 2.456 179.069 176.600 0.022 0.000 0.985 125 E CA 1.219 57.630 56.400 0.018 0.000 0.801 125 E CB -0.456 29.256 29.700 0.021 0.000 0.750 125 E HN 0.440 nan 8.360 nan 0.000 0.452 126 A N 1.409 124.244 122.820 0.025 0.000 1.902 126 A HA -0.202 4.105 4.320 -0.022 0.000 0.217 126 A C 2.323 179.920 177.584 0.022 0.000 1.181 126 A CA 1.839 53.896 52.037 0.032 0.000 0.623 126 A CB -0.576 18.446 19.000 0.037 0.000 0.818 126 A HN 0.242 nan 8.150 nan 0.000 0.443 127 R N -0.004 120.502 120.500 0.010 0.000 2.080 127 R HA -0.204 4.122 4.340 -0.022 0.000 0.236 127 R C 2.330 178.624 176.300 -0.010 0.000 1.137 127 R CA 2.142 58.238 56.100 -0.006 0.000 0.943 127 R CB -0.304 29.990 30.300 -0.010 0.000 0.846 127 R HN 0.560 nan 8.270 nan 0.000 0.431 128 K N -0.222 120.177 120.400 -0.002 0.000 2.057 128 K HA -0.126 4.180 4.320 -0.022 0.000 0.207 128 K C 1.948 178.553 176.600 0.008 0.000 1.049 128 K CA 1.460 57.747 56.287 -0.001 0.000 0.931 128 K CB -0.207 32.296 32.500 0.004 0.000 0.714 128 K HN 0.270 nan 8.250 nan 0.000 0.440 129 A N 1.554 124.388 122.820 0.023 0.000 1.865 129 A HA -0.173 4.134 4.320 -0.022 0.000 0.217 129 A C 2.088 179.703 177.584 0.053 0.000 1.191 129 A CA 1.510 53.574 52.037 0.045 0.000 0.623 129 A CB -0.784 18.250 19.000 0.057 0.000 0.826 129 A HN 0.397 nan 8.150 nan 0.000 0.444 130 L N -0.107 121.137 121.223 0.035 0.000 2.012 130 L HA -0.156 4.171 4.340 -0.022 0.000 0.210 130 L C 2.431 179.252 176.870 -0.081 0.000 1.073 130 L CA 2.462 57.298 54.840 -0.007 0.000 0.748 130 L CB -0.874 41.165 42.059 -0.033 0.000 0.891 130 L HN 0.495 nan 8.230 nan 0.000 0.431 131 R N -0.418 120.043 120.500 -0.065 0.000 2.112 131 R HA -0.222 4.105 4.340 -0.022 0.000 0.242 131 R C 2.201 178.461 176.300 -0.066 0.000 1.137 131 R CA 2.305 58.358 56.100 -0.079 0.000 0.944 131 R CB -0.267 30.002 30.300 -0.051 0.000 0.857 131 R HN 0.558 nan 8.270 nan 0.000 0.435 132 E N -0.527 119.660 120.200 -0.022 0.000 2.072 132 E HA -0.125 4.212 4.350 -0.022 0.000 0.191 132 E C 2.083 178.704 176.600 0.034 0.000 0.985 132 E CA 1.480 57.883 56.400 0.005 0.000 0.801 132 E CB 0.039 29.753 29.700 0.023 0.000 0.750 132 E HN 0.341 nan 8.360 nan 0.000 0.452 133 S N 1.341 117.086 115.700 0.074 0.000 2.355 133 S HA -0.091 4.365 4.470 -0.022 0.000 0.222 133 S C 2.118 176.800 174.600 0.136 0.000 1.031 133 S CA 0.730 59.049 58.200 0.199 0.000 0.993 133 S CB -0.221 63.253 63.200 0.458 0.000 0.859 133 S HN 0.173 nan 8.310 nan 0.000 0.453 134 L N 1.098 122.244 121.223 -0.128 0.000 2.083 134 L HA -0.130 4.196 4.340 -0.022 0.000 0.209 134 L C 2.628 179.422 176.870 -0.126 0.000 1.083 134 L CA 1.220 55.870 54.840 -0.318 0.000 0.752 134 L CB -1.071 40.686 42.059 -0.502 0.000 0.899 134 L HN 0.327 nan 8.230 nan 0.000 0.433 135 T N -0.608 113.900 114.554 -0.076 0.000 2.904 135 T HA -0.075 4.262 4.350 -0.022 0.000 0.267 135 T C 1.784 176.496 174.700 0.020 0.000 1.059 135 T CA 1.135 63.211 62.100 -0.041 0.000 1.137 135 T CB -0.280 68.566 68.868 -0.037 0.000 0.879 135 T HN 0.555 nan 8.240 nan 0.000 0.467 136 G N 1.472 110.305 108.800 0.055 0.000 2.402 136 G HA2 -0.143 3.803 3.960 -0.022 0.000 0.216 136 G HA3 -0.143 3.803 3.960 -0.022 0.000 0.216 136 G C 1.680 176.656 174.900 0.126 0.000 1.162 136 G CA 1.128 46.280 45.100 0.088 0.000 0.777 136 G HN 0.556 nan 8.290 nan 0.000 0.539 137 V N -1.149 118.876 119.914 0.185 0.000 3.461 137 V HA 0.098 4.205 4.120 -0.022 0.000 0.267 137 V C 2.445 178.708 176.094 0.283 0.000 1.186 137 V CA 1.560 64.010 62.300 0.250 0.000 1.154 137 V CB -0.063 31.999 31.823 0.399 0.000 0.802 137 V HN 0.297 nan 8.190 nan 0.000 0.474 138 S N 1.967 117.799 115.700 0.221 0.000 2.380 138 S HA -0.133 4.324 4.470 -0.022 0.000 0.229 138 S C 0.216 174.977 174.600 0.268 0.000 1.043 138 S CA 2.494 60.842 58.200 0.247 0.000 1.038 138 S CB -1.309 61.931 63.200 0.066 0.000 0.872 138 S HN 0.607 nan 8.310 nan 0.000 0.456 139 P HA -0.047 nan 4.420 nan 0.000 0.217 139 P C 1.283 178.666 177.300 0.138 0.000 1.148 139 P CA 0.690 63.867 63.100 0.128 0.000 0.828 139 P CB -0.101 31.651 31.700 0.087 0.000 0.783 140 L N -2.392 118.914 121.223 0.138 0.000 2.191 140 L HA -0.107 4.220 4.340 -0.022 0.000 0.212 140 L C 1.952 178.847 176.870 0.042 0.000 1.103 140 L CA 1.588 56.472 54.840 0.073 0.000 0.769 140 L CB -1.698 40.370 42.059 0.016 0.000 0.908 140 L HN -0.040 nan 8.230 nan 0.000 0.438 141 F N -1.399 118.628 119.950 0.129 0.000 2.641 141 F HA -0.083 4.431 4.527 -0.022 0.000 0.298 141 F C 2.386 178.245 175.800 0.099 0.000 1.146 141 F CA 0.649 58.702 58.000 0.088 0.000 1.464 141 F CB -0.549 38.426 39.000 -0.042 0.000 1.101 141 F HN -0.025 nan 8.300 nan 0.000 0.585 142 S N -0.689 115.127 115.700 0.194 0.000 2.470 142 S HA -0.059 4.397 4.470 -0.022 0.000 0.225 142 S C 1.807 176.423 174.600 0.028 0.000 1.006 142 S CA 0.566 58.829 58.200 0.104 0.000 0.934 142 S CB -0.090 63.150 63.200 0.066 0.000 0.778 142 S HN 0.445 nan 8.310 nan 0.000 0.517 143 E N -0.475 119.722 120.200 -0.005 0.000 2.318 143 E HA 0.142 4.478 4.350 -0.022 0.000 0.193 143 E C -0.620 175.643 176.600 -0.562 0.000 0.998 143 E CA 0.552 56.787 56.400 -0.276 0.000 0.859 143 E CB 0.327 29.850 29.700 -0.295 0.000 0.812 143 E HN 0.389 nan 8.360 nan 0.000 0.492 144 F N -1.392 118.567 119.950 0.015 0.000 2.599 144 F HA 0.406 4.920 4.527 -0.022 0.000 0.311 144 F C 0.814 176.673 175.800 0.100 0.000 1.076 144 F CA -0.821 57.197 58.000 0.030 0.000 0.937 144 F CB 1.301 40.292 39.000 -0.016 0.000 1.282 144 F HN -0.243 nan 8.300 nan 0.000 0.460 145 A N -0.041 122.962 122.820 0.305 0.000 1.930 145 A HA 0.047 4.353 4.320 -0.022 0.000 0.217 145 A C 0.682 178.491 177.584 0.376 0.000 1.175 145 A CA 1.061 53.260 52.037 0.270 0.000 0.627 145 A CB -0.605 18.509 19.000 0.191 0.000 0.815 145 A HN 0.674 nan 8.150 nan 0.000 0.443 146 C N -3.252 116.267 119.300 0.365 0.000 2.711 146 C HA 0.716 5.162 4.460 -0.022 0.000 0.410 146 C C 0.451 175.624 174.990 0.306 0.000 1.553 146 C CA -0.999 58.289 59.018 0.449 0.000 1.759 146 C CB 0.473 28.399 27.740 0.311 0.000 2.077 146 C HN 0.515 nan 8.230 nan 0.000 0.483 150 D N 0.938 121.460 120.400 0.204 0.000 2.342 150 D HA 0.259 4.885 4.640 -0.022 0.000 0.221 150 D C 0.107 176.489 176.300 0.136 0.000 1.101 150 D CA 0.358 54.478 54.000 0.200 0.000 0.837 150 D CB 0.395 41.306 40.800 0.185 0.000 0.938 150 D HN 0.655 nan 8.370 nan 0.000 0.508 151 E N 0.905 121.171 120.200 0.110 0.000 2.272 151 E HA 0.188 4.524 4.350 -0.022 0.000 0.269 151 E C -0.774 175.888 176.600 0.103 0.000 0.877 151 E CA -0.789 55.669 56.400 0.098 0.000 0.755 151 E CB 1.652 31.399 29.700 0.079 0.000 1.192 151 E HN -0.323 nan 8.360 nan 0.000 0.422 152 Q N 1.694 121.561 119.800 0.110 0.000 2.310 152 Q HA 0.105 4.431 4.340 -0.022 0.000 0.315 152 Q C -1.189 174.875 176.000 0.107 0.000 1.081 152 Q CA 0.775 56.651 55.803 0.122 0.000 0.981 152 Q CB 0.807 29.609 28.738 0.107 0.000 1.184 152 Q HN 0.428 nan 8.270 nan 0.000 0.389 153 S N 2.530 118.304 115.700 0.123 0.000 2.588 153 S HA 0.391 4.848 4.470 -0.022 0.000 0.275 153 S C 0.586 175.256 174.600 0.118 0.000 1.130 153 S CA -0.828 57.432 58.200 0.100 0.000 0.855 153 S CB 0.666 63.909 63.200 0.072 0.000 1.116 153 S HN 0.736 nan 8.310 nan 0.000 0.472 154 L N 2.576 123.857 121.223 0.096 0.000 2.189 154 L HA -0.105 4.221 4.340 -0.022 0.000 0.214 154 L C 2.188 179.141 176.870 0.138 0.000 1.097 154 L CA 1.046 55.952 54.840 0.110 0.000 0.764 154 L CB -0.667 41.446 42.059 0.089 0.000 0.900 154 L HN 0.570 nan 8.230 nan 0.000 0.436 155 V N -0.107 119.887 119.914 0.133 0.000 2.287 155 V HA -0.325 3.782 4.120 -0.022 0.000 0.248 155 V C 2.145 178.411 176.094 0.287 0.000 1.053 155 V CA 2.102 64.511 62.300 0.182 0.000 1.027 155 V CB -0.519 31.372 31.823 0.114 0.000 0.646 155 V HN 0.512 nan 8.190 nan 0.000 0.447 156 D N -0.462 120.113 120.400 0.293 0.000 2.144 156 D HA -0.169 4.457 4.640 -0.022 0.000 0.199 156 D C 2.171 178.637 176.300 0.276 0.000 0.984 156 D CA 1.844 56.060 54.000 0.360 0.000 0.834 156 D CB -0.227 40.784 40.800 0.351 0.000 0.955 156 D HN 0.487 nan 8.370 nan 0.000 0.465 157 C N 0.822 120.249 119.300 0.213 0.000 2.411 157 C HA -0.132 4.314 4.460 -0.022 0.000 0.279 157 C C 3.090 178.179 174.990 0.165 0.000 1.288 157 C CA 0.076 59.196 59.018 0.170 0.000 1.764 157 C CB -1.053 26.772 27.740 0.141 0.000 1.974 157 C HN 0.481 nan 8.230 nan 0.000 0.498 158 C N -0.395 119.023 119.300 0.196 0.000 2.475 158 C HA -0.010 4.437 4.460 -0.022 0.000 0.279 158 C C 2.534 177.651 174.990 0.212 0.000 1.322 158 C CA 0.562 59.703 59.018 0.205 0.000 1.734 158 C CB -1.413 26.458 27.740 0.218 0.000 2.005 158 C HN 0.635 nan 8.230 nan 0.000 0.495 159 L N 0.798 122.178 121.223 0.262 0.000 2.044 159 L HA 0.009 4.335 4.340 -0.022 0.000 0.205 159 L C 2.278 179.266 176.870 0.196 0.000 1.075 159 L CA 1.794 56.789 54.840 0.259 0.000 0.747 159 L CB -0.768 41.477 42.059 0.311 0.000 0.903 159 L HN 0.263 nan 8.230 nan 0.000 0.435 160 L N -0.277 121.083 121.223 0.229 0.000 2.079 160 L HA -0.144 4.182 4.340 -0.022 0.000 0.210 160 L C -0.341 176.694 176.870 0.276 0.000 1.081 160 L CA 1.152 56.152 54.840 0.266 0.000 0.752 160 L CB -1.717 40.500 42.059 0.264 0.000 0.896 160 L HN 0.276 nan 8.230 nan 0.000 0.433 161 P HA -0.130 nan 4.420 nan 0.000 0.221 161 P C 1.669 179.070 177.300 0.169 0.000 1.150 161 P CA 1.084 64.210 63.100 0.043 0.000 0.800 161 P CB 0.099 31.770 31.700 -0.048 0.000 0.787 162 I N -1.271 119.332 120.570 0.055 0.000 2.277 162 I HA -0.111 4.046 4.170 -0.022 0.000 0.243 162 I C 2.319 178.459 176.117 0.038 0.000 1.094 162 I CA 1.162 62.439 61.300 -0.038 0.000 1.393 162 I CB -1.560 36.370 38.000 -0.116 0.000 1.078 162 I HN -0.033 nan 8.210 nan 0.000 0.417 163 L N -0.355 120.928 121.223 0.100 0.000 2.012 163 L HA -0.267 4.060 4.340 -0.022 0.000 0.210 163 L C 2.637 179.690 176.870 0.306 0.000 1.073 163 L CA 1.669 56.596 54.840 0.145 0.000 0.748 163 L CB -0.742 41.418 42.059 0.169 0.000 0.891 163 L HN 0.468 nan 8.230 nan 0.000 0.431 164 W N 1.686 123.104 121.300 0.197 0.000 2.325 164 W HA -0.242 4.405 4.660 -0.022 0.000 0.299 164 W C 2.082 178.600 176.519 -0.001 0.000 1.215 164 W CA 1.455 58.778 57.345 -0.036 0.000 1.244 164 W CB -0.082 29.393 29.460 0.024 0.000 1.140 164 W HN 0.138 nan 8.180 nan 0.000 0.523 165 R N 0.158 120.700 120.500 0.069 0.000 2.317 165 R HA 0.046 4.373 4.340 -0.022 0.000 0.208 165 R C 2.188 178.434 176.300 -0.090 0.000 0.914 165 R CA -0.128 55.960 56.100 -0.021 0.000 1.060 165 R CB -0.288 30.058 30.300 0.076 0.000 1.015 165 R HN 0.233 nan 8.270 nan 0.000 0.498 166 L N 1.015 122.174 121.223 -0.107 0.000 2.021 166 L HA -0.194 4.133 4.340 -0.022 0.000 0.215 166 L C -0.738 176.059 176.870 -0.121 0.000 1.074 166 L CA 1.798 56.569 54.840 -0.114 0.000 0.760 166 L CB -1.429 40.560 42.059 -0.116 0.000 0.889 166 L HN 0.123 nan 8.230 nan 0.000 0.433 167 P HA -0.132 nan 4.420 nan 0.000 0.217 167 P C 1.851 179.090 177.300 -0.100 0.000 1.150 167 P CA 1.465 64.483 63.100 -0.137 0.000 0.832 167 P CB -0.188 31.405 31.700 -0.178 0.000 0.787 168 V N -3.124 116.732 119.914 -0.098 0.000 2.626 168 V HA -0.145 3.961 4.120 -0.022 0.000 0.252 168 V C 2.098 178.172 176.094 -0.035 0.000 1.067 168 V CA 1.523 63.792 62.300 -0.051 0.000 1.081 168 V CB -1.844 29.964 31.823 -0.025 0.000 0.686 168 V HN -0.006 nan 8.190 nan 0.000 0.468 169 L N 1.420 122.617 121.223 -0.044 0.000 2.552 169 L HA 0.345 4.672 4.340 -0.022 0.000 0.227 169 L C 1.899 178.745 176.870 -0.040 0.000 1.146 169 L CA 0.931 55.750 54.840 -0.036 0.000 0.858 169 L CB -0.762 41.267 42.059 -0.049 0.000 0.969 169 L HN 0.647 nan 8.230 nan 0.000 0.451 170 G N 0.921 109.691 108.800 -0.049 0.000 2.160 170 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.244 170 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.244 170 G C -0.034 174.834 174.900 -0.053 0.000 1.022 170 G CA -0.113 44.959 45.100 -0.045 0.000 0.741 170 G HN 0.296 nan 8.290 nan 0.000 0.508 171 I N 0.002 120.531 120.570 -0.068 0.000 2.433 171 I HA 0.512 4.668 4.170 -0.022 0.000 0.292 171 I C 0.067 176.133 176.117 -0.085 0.000 1.001 171 I CA -0.746 60.509 61.300 -0.076 0.000 1.119 171 I CB 2.005 39.950 38.000 -0.092 0.000 1.289 171 I HN 0.076 nan 8.210 nan 0.000 0.438 172 E N 6.116 126.270 120.200 -0.077 0.000 2.199 172 E HA 0.521 4.858 4.350 -0.022 0.000 0.269 172 E C -1.281 175.269 176.600 -0.083 0.000 0.899 172 E CA -0.801 55.551 56.400 -0.080 0.000 0.772 172 E CB 2.037 31.698 29.700 -0.065 0.000 1.155 172 E HN 0.475 nan 8.360 nan 0.000 0.408 173 L N 5.249 126.415 121.223 -0.096 0.000 2.371 173 L HA 0.359 4.685 4.340 -0.022 0.000 0.272 173 L C -1.736 175.088 176.870 -0.076 0.000 1.124 173 L CA -1.763 53.017 54.840 -0.100 0.000 0.816 173 L CB 0.399 42.379 42.059 -0.131 0.000 1.129 173 L HN 0.382 nan 8.230 nan 0.000 0.448 174 P HA 0.056 nan 4.420 nan 0.000 0.272 174 P C 0.032 177.304 177.300 -0.047 0.000 1.230 174 P CA -0.542 62.530 63.100 -0.047 0.000 0.788 174 P CB 0.868 32.546 31.700 -0.037 0.000 0.949 175 R N 0.760 121.237 120.500 -0.037 0.000 2.193 175 R HA -0.103 4.223 4.340 -0.022 0.000 0.229 175 R C 2.073 178.355 176.300 -0.030 0.000 1.110 175 R CA 1.493 57.572 56.100 -0.035 0.000 0.988 175 R CB -0.789 29.495 30.300 -0.027 0.000 0.871 175 R HN 0.447 nan 8.270 nan 0.000 0.458 176 Q N -0.827 118.958 119.800 -0.025 0.000 2.436 176 Q HA 0.098 4.424 4.340 -0.022 0.000 0.209 176 Q C 0.626 176.615 176.000 -0.018 0.000 0.965 176 Q CA 1.028 56.821 55.803 -0.017 0.000 0.910 176 Q CB 0.212 28.944 28.738 -0.009 0.000 0.980 176 Q HN 0.283 nan 8.270 nan 0.000 0.491 177 A N 1.109 123.907 122.820 -0.036 0.000 2.543 177 A HA 0.003 4.309 4.320 -0.022 0.000 0.258 177 A C 1.719 179.266 177.584 -0.062 0.000 1.391 177 A CA -0.002 52.004 52.037 -0.051 0.000 1.066 177 A CB -0.374 18.573 19.000 -0.088 0.000 0.972 177 A HN 0.125 nan 8.150 nan 0.000 0.560 178 K N 0.603 120.982 120.400 -0.035 0.000 2.032 178 K HA -0.143 4.163 4.320 -0.022 0.000 0.209 178 K C -1.067 175.517 176.600 -0.028 0.000 1.048 178 K CA 1.903 58.170 56.287 -0.033 0.000 0.927 178 K CB -0.613 31.879 32.500 -0.014 0.000 0.712 178 K HN 0.342 nan 8.250 nan 0.000 0.441 179 P HA -0.138 nan 4.420 nan 0.000 0.218 179 P C 1.217 178.516 177.300 -0.002 0.000 1.149 179 P CA 0.758 63.895 63.100 0.062 0.000 0.817 179 P CB 0.058 31.843 31.700 0.142 0.000 0.785 180 L N -0.869 120.262 121.223 -0.155 0.000 2.056 180 L HA -0.089 4.237 4.340 -0.022 0.000 0.207 180 L C 2.077 178.733 176.870 -0.358 0.000 1.078 180 L CA 1.751 56.263 54.840 -0.546 0.000 0.749 180 L CB -1.426 40.262 42.059 -0.619 0.000 0.901 180 L HN -0.124 nan 8.230 nan 0.000 0.433 181 L N -0.623 120.465 121.223 -0.226 0.000 2.046 181 L HA -0.212 4.114 4.340 -0.022 0.000 0.208 181 L C 2.269 179.037 176.870 -0.169 0.000 1.077 181 L CA 1.277 56.001 54.840 -0.194 0.000 0.747 181 L CB -0.907 41.072 42.059 -0.133 0.000 0.896 181 L HN 0.261 nan 8.230 nan 0.000 0.432 182 D N -0.812 119.528 120.400 -0.100 0.000 2.123 182 D HA -0.195 4.431 4.640 -0.022 0.000 0.196 182 D C 0.996 177.257 176.300 -0.065 0.000 0.992 182 D CA 0.936 54.901 54.000 -0.059 0.000 0.833 182 D CB -0.339 40.462 40.800 0.000 0.000 0.954 182 D HN 0.210 nan 8.370 nan 0.000 0.455 186 R N 0.945 121.316 120.500 -0.215 0.000 2.093 186 R HA 0.103 4.429 4.340 -0.022 0.000 0.224 186 R C 1.944 178.117 176.300 -0.211 0.000 1.101 186 R CA 0.924 56.930 56.100 -0.156 0.000 0.979 186 R CB -0.168 30.073 30.300 -0.099 0.000 0.877 186 R HN 0.063 nan 8.270 nan 0.000 0.441 187 Q N 0.559 120.103 119.800 -0.428 0.000 2.046 187 Q HA -0.050 4.276 4.340 -0.022 0.000 0.200 187 Q C 2.022 177.835 176.000 -0.311 0.000 0.975 187 Q CA 1.278 56.799 55.803 -0.470 0.000 0.836 187 Q CB -0.237 27.972 28.738 -0.882 0.000 0.896 187 Q HN 0.320 nan 8.270 nan 0.000 0.428 188 F N 0.668 120.324 119.950 -0.489 0.000 2.202 188 F HA -0.096 4.417 4.527 -0.023 0.000 0.301 188 F C 2.257 178.036 175.800 -0.034 0.000 1.082 188 F CA 0.764 58.495 58.000 -0.448 0.000 1.313 188 F CB -1.165 37.757 39.000 -0.131 0.000 1.024 188 F HN 0.042 nan 8.300 nan 0.000 0.495 189 A N -0.255 122.652 122.820 0.146 0.000 2.167 189 A HA -0.028 4.279 4.320 -0.022 0.000 0.214 189 A C 1.338 178.987 177.584 0.108 0.000 1.151 189 A CA -0.116 51.998 52.037 0.127 0.000 0.735 189 A CB -0.555 18.488 19.000 0.073 0.000 0.802 189 A HN 0.139 nan 8.150 nan 0.000 0.467 190 R N 0.588 121.148 120.500 0.100 0.000 2.585 190 R HA 0.076 4.402 4.340 -0.022 0.000 0.275 190 R C 0.647 177.020 176.300 0.122 0.000 1.018 190 R CA 0.136 56.292 56.100 0.094 0.000 1.072 190 R CB 0.354 30.704 30.300 0.083 0.000 0.953 190 R HN 0.536 nan 8.270 nan 0.000 0.419 191 E N 3.341 123.588 120.200 0.077 0.000 2.070 191 E HA -0.205 4.131 4.350 -0.022 0.000 0.197 191 E C -0.895 175.736 176.600 0.051 0.000 1.004 191 E CA 1.405 57.838 56.400 0.055 0.000 0.805 191 E CB -0.583 29.137 29.700 0.033 0.000 0.744 191 E HN 0.545 nan 8.360 nan 0.000 0.451 192 P HA -0.175 nan 4.420 nan 0.000 0.216 192 P C 1.149 178.478 177.300 0.048 0.000 1.150 192 P CA 0.980 64.107 63.100 0.046 0.000 0.837 192 P CB -0.084 31.655 31.700 0.066 0.000 0.786 193 F N 0.744 120.688 119.950 -0.010 0.000 2.102 193 F HA -0.196 4.317 4.527 -0.023 0.000 0.298 193 F C 2.256 178.002 175.800 -0.089 0.000 1.105 193 F CA 1.569 59.553 58.000 -0.027 0.000 1.239 193 F CB -0.613 38.396 39.000 0.013 0.000 0.991 193 F HN -0.186 nan 8.300 nan 0.000 0.474 194 Q N 0.411 120.235 119.800 0.040 0.000 2.135 194 Q HA -0.187 4.140 4.340 -0.022 0.000 0.204 194 Q C 2.478 178.362 176.000 -0.193 0.000 0.981 194 Q CA 1.499 57.244 55.803 -0.098 0.000 0.856 194 Q CB -1.008 27.739 28.738 0.016 0.000 0.902 194 Q HN 0.552 nan 8.270 nan 0.000 0.425 195 A N 1.124 123.864 122.820 -0.133 0.000 2.019 195 A HA -0.163 4.144 4.320 -0.022 0.000 0.219 195 A C 2.346 179.812 177.584 -0.196 0.000 1.164 195 A CA 1.821 53.779 52.037 -0.133 0.000 0.644 195 A CB -0.472 18.480 19.000 -0.080 0.000 0.805 195 A HN 0.473 nan 8.150 nan 0.000 0.449 196 S N -0.477 115.054 115.700 -0.282 0.000 2.406 196 S HA 0.099 4.555 4.470 -0.022 0.000 0.228 196 S C 0.737 175.076 174.600 -0.436 0.000 1.020 196 S CA -0.004 58.014 58.200 -0.303 0.000 0.965 196 S CB -0.682 62.346 63.200 -0.287 0.000 0.798 196 S HN 0.381 nan 8.310 nan 0.000 0.488 197 L N 3.488 124.363 121.223 -0.580 0.000 2.455 197 L HA 0.227 4.554 4.340 -0.022 0.000 0.272 197 L C 0.927 177.549 176.870 -0.413 0.000 1.174 197 L CA -0.452 53.991 54.840 -0.661 0.000 0.869 197 L CB 0.594 42.247 42.059 -0.675 0.000 1.130 197 L HN 0.398 nan 8.230 nan 0.000 0.474 198 S N 0.680 116.144 115.700 -0.393 0.000 2.645 198 S HA 0.120 4.577 4.470 -0.022 0.000 0.266 198 S C 1.253 175.756 174.600 -0.161 0.000 1.258 198 S CA -0.230 57.834 58.200 -0.227 0.000 0.990 198 S CB 1.521 64.608 63.200 -0.189 0.000 0.967 198 S HN 0.735 nan 8.310 nan 0.000 0.556 199 S N 0.747 116.388 115.700 -0.098 0.000 2.383 199 S HA -0.125 4.332 4.470 -0.022 0.000 0.229 199 S C 1.679 176.263 174.600 -0.026 0.000 1.030 199 S CA 1.216 59.384 58.200 -0.054 0.000 1.002 199 S CB -1.051 62.126 63.200 -0.038 0.000 0.829 199 S HN 0.592 nan 8.310 nan 0.000 0.467 200 V N 2.087 121.984 119.914 -0.030 0.000 2.427 200 V HA -0.106 4.001 4.120 -0.022 0.000 0.248 200 V C 2.699 178.815 176.094 0.037 0.000 1.051 200 V CA 2.077 64.378 62.300 0.002 0.000 1.048 200 V CB -0.759 31.063 31.823 -0.000 0.000 0.666 200 V HN 0.553 nan 8.190 nan 0.000 0.456 201 E N -0.408 119.791 120.200 -0.001 0.000 2.110 201 E HA -0.189 4.148 4.350 -0.022 0.000 0.193 201 E C 2.446 179.229 176.600 0.305 0.000 0.988 201 E CA 0.883 57.346 56.400 0.106 0.000 0.804 201 E CB -0.146 29.425 29.700 -0.215 0.000 0.745 201 E HN 0.483 nan 8.360 nan 0.000 0.458 202 R N 1.067 121.640 120.500 0.122 0.000 2.105 202 R HA -0.087 4.240 4.340 -0.022 0.000 0.239 202 R C 0.885 177.305 176.300 0.200 0.000 1.135 202 R CA 0.890 57.113 56.100 0.206 0.000 0.967 202 R CB -0.229 30.112 30.300 0.068 0.000 0.861 202 R HN 0.323 nan 8.270 nan 0.000 0.442 205 R N 0.000 120.395 120.500 -0.175 0.000 2.786 205 R HA 0.000 4.327 4.340 -0.022 0.000 0.208 205 R CA 0.000 55.959 56.100 -0.236 0.000 0.921 205 R CB 0.000 30.000 30.300 -0.500 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535