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 3doy_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.951 176.000 -0.081 0.000 1.003 9 Q CA 0.000 55.665 55.803 -0.230 0.000 1.022 9 Q CB 0.000 28.218 28.738 -0.866 0.000 1.108 10 S N -1.411 114.150 115.700 -0.232 0.000 2.882 10 S HA 0.156 4.627 4.470 0.002 0.000 0.258 10 S C -0.658 173.908 174.600 -0.057 0.000 1.081 10 S CA 0.104 58.293 58.200 -0.017 0.000 0.886 10 S CB 0.667 63.853 63.200 -0.023 0.000 0.855 10 S HN 0.351 nan 8.310 nan 0.000 0.467 11 Q N 0.802 120.414 119.800 -0.315 0.000 2.333 11 Q HA 0.467 4.808 4.340 0.002 0.000 0.265 11 Q C -1.960 173.701 176.000 -0.566 0.000 0.989 11 Q CA -0.221 55.392 55.803 -0.316 0.000 0.842 11 Q CB 1.406 29.982 28.738 -0.270 0.000 1.262 11 Q HN 0.399 nan 8.270 nan 0.000 0.451 12 F N 2.347 122.102 119.950 -0.326 0.000 2.507 12 F HA 0.469 4.997 4.527 0.002 0.000 0.325 12 F C -0.243 175.426 175.800 -0.217 0.000 1.116 12 F CA -0.631 57.269 58.000 -0.167 0.000 0.930 12 F CB 0.959 39.908 39.000 -0.085 0.000 1.146 12 F HN 0.404 nan 8.300 nan 0.000 0.447 13 F N 1.969 122.181 119.950 0.437 0.000 2.377 13 F HA 0.349 4.877 4.527 0.002 0.000 0.335 13 F C 1.573 177.410 175.800 0.061 0.000 1.099 13 F CA -0.618 57.466 58.000 0.141 0.000 1.072 13 F CB 0.247 39.279 39.000 0.052 0.000 1.417 13 F HN 0.372 nan 8.300 nan 0.000 0.495 14 I N 1.375 122.057 120.570 0.188 0.000 2.248 14 I HA -0.246 3.925 4.170 0.002 0.000 0.248 14 I C 2.419 178.578 176.117 0.071 0.000 1.107 14 I CA 1.597 62.945 61.300 0.080 0.000 1.373 14 I CB -0.673 37.356 38.000 0.048 0.000 1.055 14 I HN 0.633 nan 8.210 nan 0.000 0.418 15 E N -0.488 119.715 120.200 0.005 0.000 2.150 15 E HA -0.270 4.081 4.350 0.002 0.000 0.193 15 E C 2.004 178.635 176.600 0.052 0.000 0.985 15 E CA 1.927 58.301 56.400 -0.042 0.000 0.814 15 E CB -1.051 28.556 29.700 -0.156 0.000 0.752 15 E HN 0.673 nan 8.360 nan 0.000 0.466 16 H N 0.864 120.107 119.070 0.288 0.000 2.363 16 H HA 0.151 4.709 4.556 0.003 0.000 0.301 16 H C 2.355 177.989 175.328 0.511 0.000 1.074 16 H CA 1.299 57.627 56.048 0.466 0.000 1.354 16 H CB -0.023 29.965 29.762 0.377 0.000 1.397 16 H HN 0.051 nan 8.280 nan 0.000 0.516 17 I N 0.607 121.417 120.570 0.399 0.000 2.286 17 I HA -0.264 3.908 4.170 0.002 0.000 0.248 17 I C 1.839 178.085 176.117 0.216 0.000 1.115 17 I CA 1.114 62.563 61.300 0.249 0.000 1.392 17 I CB -0.200 37.807 38.000 0.013 0.000 1.065 17 I HN 0.244 nan 8.210 nan 0.000 0.418 18 L N 0.010 121.333 121.223 0.166 0.000 2.191 18 L HA -0.232 4.110 4.340 0.002 0.000 0.212 18 L C 2.411 179.338 176.870 0.096 0.000 1.103 18 L CA 1.334 56.240 54.840 0.110 0.000 0.769 18 L CB -0.421 41.687 42.059 0.081 0.000 0.908 18 L HN 0.346 nan 8.230 nan 0.000 0.438 19 Q N -0.924 118.969 119.800 0.155 0.000 2.389 19 Q HA -0.033 4.308 4.340 0.002 0.000 0.204 19 Q C 1.754 177.704 176.000 -0.083 0.000 0.944 19 Q CA 0.582 56.418 55.803 0.055 0.000 0.908 19 Q CB 0.467 29.275 28.738 0.117 0.000 1.002 19 Q HN 0.452 nan 8.270 nan 0.000 0.493 20 I N -0.207 120.355 120.570 -0.014 0.000 2.947 20 I HA 0.067 4.238 4.170 0.002 0.000 0.263 20 I C 0.920 176.884 176.117 -0.256 0.000 1.130 20 I CA 0.573 61.724 61.300 -0.249 0.000 1.448 20 I CB -0.230 37.669 38.000 -0.168 0.000 1.222 20 I HN 0.093 nan 8.210 nan 0.000 0.453 21 L N 3.128 124.338 121.223 -0.022 0.000 2.375 21 L HA 0.208 4.550 4.340 0.002 0.000 0.271 21 L C -1.171 175.723 176.870 0.040 0.000 1.107 21 L CA -1.133 53.731 54.840 0.039 0.000 0.806 21 L CB 0.930 43.065 42.059 0.127 0.000 1.146 21 L HN -0.043 nan 8.230 nan 0.000 0.447 22 P HA -0.022 nan 4.420 nan 0.000 0.235 22 P C 0.054 177.333 177.300 -0.035 0.000 1.177 22 P CA 0.318 63.388 63.100 -0.051 0.000 0.785 22 P CB 0.171 31.789 31.700 -0.137 0.000 0.885 23 H N 0.855 119.905 119.070 -0.034 0.000 2.972 23 H HA 0.229 4.786 4.556 0.002 0.000 0.343 23 H C 1.081 176.406 175.328 -0.006 0.000 1.054 23 H CA 0.859 56.894 56.048 -0.022 0.000 1.412 23 H CB 0.289 30.037 29.762 -0.024 0.000 1.385 23 H HN -0.052 nan 8.280 nan 0.000 0.600 24 R N 1.080 121.640 120.500 0.100 0.000 2.885 24 R HA 0.191 4.532 4.340 0.002 0.000 0.260 24 R C -0.950 175.414 176.300 0.107 0.000 1.107 24 R CA -1.284 54.874 56.100 0.097 0.000 0.978 24 R CB 0.783 31.126 30.300 0.071 0.000 1.227 24 R HN 0.629 nan 8.270 nan 0.000 0.473 25 Y N 3.831 124.141 120.300 0.017 0.000 2.712 25 Y HA 0.075 4.628 4.550 0.003 0.000 0.333 25 Y C -1.152 174.748 175.900 -0.000 0.000 1.225 25 Y CA -0.523 57.583 58.100 0.010 0.000 1.499 25 Y CB 0.581 39.045 38.460 0.005 0.000 1.288 25 Y HN 0.287 nan 8.280 nan 0.000 0.575 26 P HA 0.165 nan 4.420 nan 0.000 0.240 26 P C -0.472 176.610 177.300 -0.362 0.000 1.854 26 P CA 0.142 62.702 63.100 -0.900 0.000 1.081 26 P CB 0.344 31.372 31.700 -1.121 0.000 1.646 27 M N -0.282 119.226 119.600 -0.153 0.000 2.414 27 M HA 0.196 4.677 4.480 0.002 0.000 0.357 27 M C -0.034 176.292 176.300 0.043 0.000 1.059 27 M CA -0.515 54.759 55.300 -0.044 0.000 0.959 27 M CB 0.540 33.142 32.600 0.002 0.000 1.522 27 M HN 0.013 nan 8.290 nan 0.000 0.551 28 L N 2.286 123.529 121.223 0.033 0.000 2.268 28 L HA 0.350 4.692 4.340 0.002 0.000 0.289 28 L C -0.152 176.715 176.870 -0.005 0.000 1.064 28 L CA 0.380 55.238 54.840 0.030 0.000 0.824 28 L CB 0.082 42.181 42.059 0.068 0.000 1.202 28 L HN 0.222 nan 8.230 nan 0.000 0.433 29 L N 6.276 127.471 121.223 -0.046 0.000 3.094 29 L HA 0.411 4.753 4.340 0.002 0.000 0.254 29 L C -0.747 176.140 176.870 0.029 0.000 1.298 29 L CA -0.313 54.538 54.840 0.018 0.000 1.050 29 L CB 0.169 42.270 42.059 0.071 0.000 1.420 29 L HN 0.314 nan 8.230 nan 0.000 0.548 30 V N -1.175 118.718 119.914 -0.034 0.000 2.532 30 V HA 0.221 4.342 4.120 0.002 0.000 0.294 30 V C -0.192 175.826 176.094 -0.126 0.000 1.036 30 V CA -0.480 61.789 62.300 -0.051 0.000 0.876 30 V CB 2.087 33.820 31.823 -0.150 0.000 1.012 30 V HN 0.130 nan 8.190 nan 0.000 0.432 31 D N 2.660 122.936 120.400 -0.205 0.000 2.240 31 D HA 0.125 4.766 4.640 0.002 0.000 0.206 31 D C 0.869 176.976 176.300 -0.322 0.000 0.963 31 D CA 0.699 54.553 54.000 -0.245 0.000 0.863 31 D CB 0.882 41.522 40.800 -0.267 0.000 0.973 31 D HN 0.488 nan 8.370 nan 0.000 0.501 32 R N 0.121 120.313 120.500 -0.513 0.000 2.634 32 R HA 0.278 4.619 4.340 0.002 0.000 0.263 32 R C -1.870 174.205 176.300 -0.375 0.000 1.060 32 R CA -0.555 55.273 56.100 -0.453 0.000 0.898 32 R CB 1.491 31.483 30.300 -0.513 0.000 1.253 32 R HN -0.238 nan 8.270 nan 0.000 0.461 33 I N 3.886 124.290 120.570 -0.277 0.000 2.312 33 I HA 0.177 4.348 4.170 0.002 0.000 0.290 33 I C 1.445 177.512 176.117 -0.084 0.000 1.008 33 I CA -0.303 60.894 61.300 -0.172 0.000 1.226 33 I CB 1.281 39.178 38.000 -0.172 0.000 1.371 33 I HN 0.884 nan 8.210 nan 0.000 0.468 34 T N 1.800 116.345 114.554 -0.016 0.000 3.040 34 T HA 0.261 4.612 4.350 0.002 0.000 0.252 34 T C 0.528 175.233 174.700 0.007 0.000 1.064 34 T CA 0.197 62.295 62.100 -0.004 0.000 1.110 34 T CB 0.434 69.324 68.868 0.036 0.000 0.921 34 T HN 0.578 nan 8.240 nan 0.000 0.480 35 E N 0.112 120.329 120.200 0.027 0.000 2.321 35 E HA 0.631 4.983 4.350 0.002 0.000 0.278 35 E C -2.211 174.445 176.600 0.095 0.000 0.902 35 E CA -0.856 55.577 56.400 0.054 0.000 0.758 35 E CB 2.668 32.388 29.700 0.034 0.000 1.213 35 E HN 0.093 nan 8.360 nan 0.000 0.426 36 L N 2.153 123.459 121.223 0.138 0.000 2.528 36 L HA 0.276 4.617 4.340 0.002 0.000 0.267 36 L C -1.673 175.285 176.870 0.146 0.000 0.961 36 L CA 0.009 54.952 54.840 0.171 0.000 0.866 36 L CB 1.787 44.024 42.059 0.296 0.000 1.248 36 L HN 0.493 nan 8.230 nan 0.000 0.404 37 Q N 4.079 123.949 119.800 0.117 0.000 2.381 37 Q HA 0.698 5.039 4.340 0.002 0.000 0.263 37 Q C -0.133 175.927 176.000 0.099 0.000 1.030 37 Q CA -0.759 55.103 55.803 0.099 0.000 0.772 37 Q CB 1.920 30.708 28.738 0.084 0.000 1.232 37 Q HN 0.849 nan 8.270 nan 0.000 0.476 38 A N 3.008 125.884 122.820 0.094 0.000 2.598 38 A HA -0.094 4.227 4.320 0.002 0.000 0.239 38 A C 0.424 178.071 177.584 0.105 0.000 1.032 38 A CA 0.782 52.870 52.037 0.085 0.000 0.760 38 A CB -0.336 18.703 19.000 0.064 0.000 0.946 38 A HN 1.076 nan 8.150 nan 0.000 0.512 39 N N 0.278 119.070 118.700 0.154 0.000 2.815 39 N HA -0.265 4.476 4.740 0.002 0.000 0.247 39 N C 0.690 176.297 175.510 0.162 0.000 1.030 39 N CA 2.086 55.261 53.050 0.208 0.000 0.881 39 N CB -0.924 37.650 38.487 0.145 0.000 1.134 39 N HN 0.851 nan 8.380 nan 0.000 0.582 40 Q N -0.878 119.003 119.800 0.135 0.000 2.546 40 Q HA 0.251 4.593 4.340 0.002 0.000 0.203 40 Q C -0.086 175.983 176.000 0.115 0.000 0.740 40 Q CA 0.468 56.338 55.803 0.112 0.000 0.879 40 Q CB 0.740 29.530 28.738 0.085 0.000 1.265 40 Q HN 0.422 nan 8.270 nan 0.000 0.585 41 K N -0.379 120.085 120.400 0.107 0.000 2.579 41 K HA 0.628 4.949 4.320 0.002 0.000 0.284 41 K C -1.682 174.975 176.600 0.095 0.000 0.990 41 K CA -0.776 55.574 56.287 0.105 0.000 0.880 41 K CB 1.955 34.516 32.500 0.102 0.000 1.488 41 K HN 0.112 nan 8.250 nan 0.000 0.425 42 I N 1.565 122.185 120.570 0.083 0.000 2.607 42 I HA 0.408 4.579 4.170 0.002 0.000 0.290 42 I C -1.800 174.322 176.117 0.008 0.000 1.129 42 I CA -1.036 60.300 61.300 0.060 0.000 1.042 42 I CB 2.236 40.277 38.000 0.069 0.000 1.242 42 I HN 0.510 nan 8.210 nan 0.000 0.421 43 V N 7.194 127.086 119.914 -0.037 0.000 2.444 43 V HA 0.921 5.042 4.120 0.002 0.000 0.294 43 V C 0.020 176.069 176.094 -0.076 0.000 1.022 43 V CA -0.170 62.030 62.300 -0.167 0.000 0.850 43 V CB 1.022 32.708 31.823 -0.228 0.000 0.992 43 V HN 0.875 nan 8.190 nan 0.000 0.426 44 A N 4.567 127.370 122.820 -0.028 0.000 2.533 44 A HA 1.086 5.407 4.320 0.002 0.000 0.293 44 A C -1.514 176.169 177.584 0.166 0.000 1.228 44 A CA -0.595 51.475 52.037 0.054 0.000 0.689 44 A CB 2.219 21.218 19.000 -0.001 0.000 1.303 44 A HN 1.561 nan 8.150 nan 0.000 0.444 45 Y N -1.605 118.672 120.300 -0.038 0.000 2.677 45 Y HA 0.770 5.321 4.550 0.002 0.000 0.334 45 Y C -1.177 174.674 175.900 -0.082 0.000 1.196 45 Y CA -0.973 57.026 58.100 -0.169 0.000 1.059 45 Y CB 1.196 39.542 38.460 -0.190 0.000 1.315 45 Y HN 0.762 nan 8.280 nan 0.000 0.455 46 K N 2.575 122.923 120.400 -0.086 0.000 2.507 46 K HA 0.422 4.743 4.320 0.002 0.000 0.251 46 K C -1.528 175.058 176.600 -0.023 0.000 0.943 46 K CA -0.745 55.489 56.287 -0.087 0.000 0.794 46 K CB 1.321 33.818 32.500 -0.006 0.000 1.188 46 K HN 0.875 nan 8.250 nan 0.000 0.428 47 N N 3.302 122.017 118.700 0.025 0.000 2.508 47 N HA 0.201 4.942 4.740 0.002 0.000 0.264 47 N C -0.432 175.047 175.510 -0.051 0.000 1.216 47 N CA -0.017 53.058 53.050 0.041 0.000 0.943 47 N CB 0.587 39.128 38.487 0.089 0.000 1.113 47 N HN 0.449 nan 8.380 nan 0.000 0.447 48 I N 1.087 121.621 120.570 -0.060 0.000 2.354 48 I HA 0.215 4.387 4.170 0.002 0.000 0.286 48 I C 0.714 176.868 176.117 0.062 0.000 1.007 48 I CA -0.317 60.953 61.300 -0.051 0.000 1.167 48 I CB 0.623 38.555 38.000 -0.114 0.000 1.320 48 I HN 0.271 nan 8.210 nan 0.000 0.458 49 T N 4.399 119.042 114.554 0.150 0.000 2.908 49 T HA 0.367 4.718 4.350 0.002 0.000 0.290 49 T C 0.661 175.458 174.700 0.162 0.000 1.034 49 T CA -0.401 61.779 62.100 0.133 0.000 1.010 49 T CB 1.114 70.058 68.868 0.127 0.000 1.068 49 T HN 0.363 nan 8.240 nan 0.000 0.481 50 F N 3.607 123.508 119.950 -0.082 0.000 2.216 50 F HA 0.116 4.644 4.527 0.001 0.000 0.300 50 F C 1.824 177.691 175.800 0.111 0.000 1.085 50 F CA 1.326 59.222 58.000 -0.174 0.000 1.326 50 F CB -0.089 38.812 39.000 -0.165 0.000 1.027 50 F HN 0.685 nan 8.300 nan 0.000 0.497 51 N N 1.203 119.997 118.700 0.156 0.000 2.626 51 N HA -0.073 4.668 4.740 0.002 0.000 0.226 51 N C -0.783 174.793 175.510 0.110 0.000 1.376 51 N CA 0.061 53.179 53.050 0.113 0.000 0.894 51 N CB -0.308 38.266 38.487 0.145 0.000 1.218 51 N HN 0.488 nan 8.380 nan 0.000 0.492 52 E N -0.352 119.935 120.200 0.145 0.000 2.199 52 E HA 0.020 4.372 4.350 0.002 0.000 0.269 52 E C -0.102 176.520 176.600 0.036 0.000 0.899 52 E CA -0.632 55.857 56.400 0.148 0.000 0.772 52 E CB 1.741 31.559 29.700 0.197 0.000 1.155 52 E HN 0.109 nan 8.360 nan 0.000 0.408 53 D N 1.788 122.194 120.400 0.010 0.000 2.123 53 D HA -0.172 4.469 4.640 0.002 0.000 0.196 53 D C 1.808 178.035 176.300 -0.121 0.000 0.992 53 D CA 1.599 55.579 54.000 -0.034 0.000 0.833 53 D CB 0.172 40.977 40.800 0.008 0.000 0.954 53 D HN 0.342 nan 8.370 nan 0.000 0.455 54 V N -1.492 118.279 119.914 -0.239 0.000 2.546 54 V HA -0.236 3.885 4.120 0.002 0.000 0.254 54 V C 2.154 178.050 176.094 -0.329 0.000 1.076 54 V CA 1.488 63.576 62.300 -0.354 0.000 1.087 54 V CB -1.455 30.033 31.823 -0.559 0.000 0.674 54 V HN 0.140 nan 8.190 nan 0.000 0.470 55 F N 0.929 120.790 119.950 -0.148 0.000 2.502 55 F HA 0.024 4.552 4.527 0.001 0.000 0.298 55 F C 2.452 178.169 175.800 -0.140 0.000 1.111 55 F CA 1.067 58.970 58.000 -0.162 0.000 1.445 55 F CB -0.479 38.327 39.000 -0.324 0.000 1.081 55 F HN 0.191 nan 8.300 nan 0.000 0.558 56 N N 0.204 118.910 118.700 0.010 0.000 2.223 56 N HA -0.097 4.645 4.740 0.002 0.000 0.185 56 N C 1.964 177.506 175.510 0.052 0.000 1.016 56 N CA 1.445 54.513 53.050 0.030 0.000 0.863 56 N CB -0.373 38.120 38.487 0.009 0.000 0.983 56 N HN 0.331 nan 8.380 nan 0.000 0.429 57 G N -2.166 106.641 108.800 0.012 0.000 3.377 57 G HA2 -0.014 3.947 3.960 0.002 0.000 0.257 57 G HA3 -0.014 3.947 3.960 0.002 0.000 0.257 57 G C -0.039 174.835 174.900 -0.044 0.000 1.038 57 G CA -0.077 45.031 45.100 0.014 0.000 0.809 57 G HN 0.279 nan 8.290 nan 0.000 0.526 58 H N -0.282 118.650 119.070 -0.231 0.000 2.538 58 H HA 0.446 5.003 4.556 0.002 0.000 0.239 58 H C -1.564 173.593 175.328 -0.285 0.000 1.401 58 H CA -0.434 55.217 56.048 -0.662 0.000 1.499 58 H CB 0.026 29.352 29.762 -0.726 0.000 1.624 58 H HN 0.022 nan 8.280 nan 0.000 0.524 59 F N 1.602 121.608 119.950 0.092 0.000 2.593 59 F HA 0.410 4.939 4.527 0.002 0.000 0.320 59 F C -2.017 173.829 175.800 0.076 0.000 1.060 59 F CA -2.504 55.492 58.000 -0.008 0.000 0.940 59 F CB 1.330 40.259 39.000 -0.117 0.000 1.268 59 F HN 0.263 nan 8.300 nan 0.000 0.475 60 P HA 0.036 nan 4.420 nan 0.000 0.261 60 P C -0.119 177.284 177.300 0.172 0.000 1.183 60 P CA 0.812 64.026 63.100 0.191 0.000 0.761 60 P CB 0.206 31.989 31.700 0.140 0.000 0.785 61 N N 0.346 119.149 118.700 0.171 0.000 2.815 61 N HA -0.224 4.518 4.740 0.002 0.000 0.247 61 N C 0.071 175.655 175.510 0.123 0.000 1.030 61 N CA 1.309 54.433 53.050 0.122 0.000 0.881 61 N CB -0.751 37.779 38.487 0.072 0.000 1.134 61 N HN 0.389 nan 8.380 nan 0.000 0.582 62 K N 0.275 120.787 120.400 0.188 0.000 3.050 62 K HA 0.236 4.557 4.320 0.002 0.000 0.185 62 K C -2.802 173.966 176.600 0.280 0.000 1.147 62 K CA -1.310 55.091 56.287 0.191 0.000 0.916 62 K CB 0.885 33.478 32.500 0.155 0.000 1.119 62 K HN -0.110 nan 8.250 nan 0.000 0.605 63 P HA 0.107 nan 4.420 nan 0.000 0.264 63 P C -0.600 176.910 177.300 0.350 0.000 1.229 63 P CA 0.227 63.501 63.100 0.290 0.000 0.780 63 P CB 0.323 32.030 31.700 0.011 0.000 0.808 64 I N 4.728 125.632 120.570 0.558 0.000 2.500 64 I HA 0.214 4.385 4.170 0.002 0.000 0.286 64 I C 0.204 176.659 176.117 0.564 0.000 1.063 64 I CA -1.160 60.446 61.300 0.510 0.000 1.062 64 I CB 1.501 39.732 38.000 0.385 0.000 1.223 64 I HN 0.145 nan 8.210 nan 0.000 0.435 65 F N 9.015 129.195 119.950 0.383 0.000 2.578 65 F HA 0.203 4.730 4.527 0.001 0.000 0.381 65 F C -1.881 173.839 175.800 -0.133 0.000 1.069 65 F CA -1.544 56.478 58.000 0.036 0.000 1.231 65 F CB 0.347 39.414 39.000 0.112 0.000 1.086 65 F HN 0.241 nan 8.300 nan 0.000 0.564 66 P HA 0.038 nan 4.420 nan 0.000 0.261 66 P C 0.651 177.616 177.300 -0.558 0.000 1.183 66 P CA 0.563 63.121 63.100 -0.904 0.000 0.761 66 P CB 0.715 31.743 31.700 -1.121 0.000 0.785 67 G N 2.853 111.370 108.800 -0.473 0.000 2.442 67 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 67 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 67 G C 1.304 176.128 174.900 -0.126 0.000 1.141 67 G CA 1.054 45.824 45.100 -0.550 0.000 0.763 67 G HN 0.495 nan 8.290 nan 0.000 0.554 68 V N -1.114 118.686 119.914 -0.190 0.000 2.759 68 V HA 0.072 4.193 4.120 0.002 0.000 0.256 68 V C 2.532 178.559 176.094 -0.112 0.000 1.080 68 V CA 1.241 63.499 62.300 -0.070 0.000 1.101 68 V CB -0.429 31.323 31.823 -0.119 0.000 0.698 68 V HN 0.330 nan 8.190 nan 0.000 0.477 69 L N -0.720 120.349 121.223 -0.256 0.000 2.341 69 L HA 0.149 4.490 4.340 0.002 0.000 0.214 69 L C 2.476 179.384 176.870 0.063 0.000 1.115 69 L CA 0.909 55.602 54.840 -0.246 0.000 0.820 69 L CB -0.281 41.377 42.059 -0.669 0.000 0.944 69 L HN 0.265 nan 8.230 nan 0.000 0.452 70 I N -0.804 119.877 120.570 0.185 0.000 2.286 70 I HA -0.213 3.958 4.170 0.002 0.000 0.245 70 I C 2.386 178.662 176.117 0.265 0.000 1.104 70 I CA 0.874 62.422 61.300 0.415 0.000 1.397 70 I CB -0.163 38.107 38.000 0.450 0.000 1.072 70 I HN -0.009 nan 8.210 nan 0.000 0.417 71 V N 0.882 120.895 119.914 0.165 0.000 2.490 71 V HA -0.258 3.864 4.120 0.002 0.000 0.250 71 V C 2.492 178.516 176.094 -0.116 0.000 1.061 71 V CA 2.037 64.357 62.300 0.032 0.000 1.064 71 V CB -0.619 31.227 31.823 0.037 0.000 0.670 71 V HN 0.443 nan 8.190 nan 0.000 0.461 72 E N 1.253 121.386 120.200 -0.111 0.000 2.072 72 E HA -0.115 4.237 4.350 0.002 0.000 0.191 72 E C 2.218 178.647 176.600 -0.286 0.000 0.985 72 E CA 1.667 57.947 56.400 -0.201 0.000 0.801 72 E CB -0.777 28.842 29.700 -0.135 0.000 0.750 72 E HN 0.437 nan 8.360 nan 0.000 0.452 73 G N 0.261 108.916 108.800 -0.241 0.000 2.422 73 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 73 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 73 G C 1.617 175.854 174.900 -1.106 0.000 1.146 73 G CA 1.056 45.800 45.100 -0.594 0.000 0.769 73 G HN 0.262 nan 8.290 nan 0.000 0.547 74 M N 0.674 119.854 119.600 -0.700 0.000 2.132 74 M HA 0.058 4.540 4.480 0.002 0.000 0.263 74 M C 3.067 179.160 176.300 -0.346 0.000 1.065 74 M CA 1.297 56.323 55.300 -0.457 0.000 1.122 74 M CB -0.194 32.340 32.600 -0.111 0.000 1.365 74 M HN 0.299 nan 8.290 nan 0.000 0.411 75 A N 0.026 122.596 122.820 -0.417 0.000 1.902 75 A HA -0.217 4.105 4.320 0.002 0.000 0.217 75 A C 1.992 179.413 177.584 -0.271 0.000 1.181 75 A CA 1.611 53.286 52.037 -0.602 0.000 0.623 75 A CB -0.727 17.508 19.000 -1.275 0.000 0.818 75 A HN 0.536 nan 8.150 nan 0.000 0.443 76 Q N -0.347 119.251 119.800 -0.336 0.000 2.061 76 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 76 Q C 2.498 178.405 176.000 -0.154 0.000 0.984 76 Q CA 1.839 57.481 55.803 -0.268 0.000 0.846 76 Q CB -0.193 28.282 28.738 -0.438 0.000 0.902 76 Q HN 0.670 nan 8.270 nan 0.000 0.421 77 S N 0.110 115.661 115.700 -0.248 0.000 2.368 77 S HA -0.149 4.322 4.470 0.002 0.000 0.225 77 S C 1.898 176.500 174.600 0.003 0.000 1.030 77 S CA 1.137 59.252 58.200 -0.142 0.000 0.999 77 S CB -0.620 62.464 63.200 -0.194 0.000 0.844 77 S HN 0.645 nan 8.310 nan 0.000 0.459 78 G N 1.231 110.047 108.800 0.027 0.000 2.418 78 G HA2 -0.072 3.889 3.960 0.002 0.000 0.217 78 G HA3 -0.072 3.889 3.960 0.002 0.000 0.217 78 G C 1.450 176.387 174.900 0.063 0.000 1.158 78 G CA 0.946 46.105 45.100 0.099 0.000 0.771 78 G HN 0.565 nan 8.290 nan 0.000 0.545 79 G N 0.239 109.124 108.800 0.141 0.000 2.422 79 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 79 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 79 G C 1.623 176.524 174.900 0.001 0.000 1.146 79 G CA 0.843 45.970 45.100 0.045 0.000 0.769 79 G HN 0.380 nan 8.290 nan 0.000 0.547 80 F N 0.539 120.431 119.950 -0.096 0.000 2.186 80 F HA 0.049 4.577 4.527 0.002 0.000 0.299 80 F C 2.272 178.005 175.800 -0.111 0.000 1.090 80 F CA 1.025 58.965 58.000 -0.100 0.000 1.307 80 F CB -0.049 38.864 39.000 -0.145 0.000 1.019 80 F HN 0.123 nan 8.300 nan 0.000 0.489 81 L N 0.850 122.119 121.223 0.076 0.000 1.994 81 L HA -0.064 4.278 4.340 0.002 0.000 0.208 81 L C 2.502 179.196 176.870 -0.293 0.000 1.071 81 L CA 2.193 57.013 54.840 -0.033 0.000 0.745 81 L CB -1.541 40.526 42.059 0.013 0.000 0.892 81 L HN 0.134 nan 8.230 nan 0.000 0.431 82 A N -0.696 121.797 122.820 -0.546 0.000 1.859 82 A HA -0.316 4.006 4.320 0.002 0.000 0.217 82 A C 2.333 179.427 177.584 -0.816 0.000 1.198 82 A CA 2.204 53.466 52.037 -1.292 0.000 0.629 82 A CB -1.469 16.583 19.000 -1.581 0.000 0.830 82 A HN 0.569 nan 8.150 nan 0.000 0.446 83 F N 1.852 121.474 119.950 -0.547 0.000 2.065 83 F HA -0.262 4.267 4.527 0.003 0.000 0.298 83 F C 2.825 178.491 175.800 -0.223 0.000 1.112 83 F CA 2.898 60.735 58.000 -0.272 0.000 1.212 83 F CB -0.696 38.157 39.000 -0.245 0.000 0.975 83 F HN 0.368 nan 8.300 nan 0.000 0.476 84 T N -2.882 111.512 114.554 -0.267 0.000 2.881 84 T HA -0.156 4.196 4.350 0.002 0.000 0.270 84 T C 2.126 176.694 174.700 -0.220 0.000 1.068 84 T CA 1.430 63.379 62.100 -0.252 0.000 1.131 84 T CB -0.863 67.823 68.868 -0.302 0.000 0.871 84 T HN 0.265 nan 8.240 nan 0.000 0.479 85 S N 1.262 116.817 115.700 -0.242 0.000 2.382 85 S HA 0.061 4.532 4.470 0.002 0.000 0.228 85 S C 1.751 176.225 174.600 -0.209 0.000 1.027 85 S CA 0.791 58.912 58.200 -0.131 0.000 0.991 85 S CB -0.339 62.859 63.200 -0.004 0.000 0.823 85 S HN 0.264 nan 8.310 nan 0.000 0.469 86 L N -0.982 119.968 121.223 -0.454 0.000 2.202 86 L HA 0.186 4.527 4.340 0.002 0.000 0.205 86 L C 1.343 177.626 176.870 -0.978 0.000 1.083 86 L CA 1.130 55.472 54.840 -0.830 0.000 0.790 86 L CB -0.704 40.484 42.059 -1.451 0.000 0.942 86 L HN 0.481 nan 8.230 nan 0.000 0.452 87 W N -1.053 119.970 121.300 -0.461 0.000 2.324 87 W HA 0.514 5.176 4.660 0.003 0.000 0.316 87 W C 1.050 177.413 176.519 -0.259 0.000 0.927 87 W CA 0.468 57.578 57.345 -0.393 0.000 1.438 87 W CB -0.317 28.796 29.460 -0.579 0.000 1.085 87 W HN 0.178 nan 8.180 nan 0.000 0.532 88 G N 2.184 110.949 108.800 -0.057 0.000 2.601 88 G HA2 -0.346 3.616 3.960 0.002 0.000 0.252 88 G HA3 -0.346 3.616 3.960 0.002 0.000 0.252 88 G C -0.822 174.196 174.900 0.197 0.000 1.294 88 G CA -0.222 44.928 45.100 0.085 0.000 0.912 88 G HN 0.103 nan 8.290 nan 0.000 0.574 89 F N 2.782 122.836 119.950 0.172 0.000 2.566 89 F HA 0.525 5.053 4.527 0.002 0.000 0.349 89 F C 0.180 176.111 175.800 0.218 0.000 1.245 89 F CA -0.402 57.739 58.000 0.235 0.000 1.169 89 F CB 0.357 39.565 39.000 0.346 0.000 1.470 89 F HN 0.338 nan 8.300 nan 0.000 0.634 90 D N 7.784 128.139 120.400 -0.076 0.000 2.408 90 D HA 0.275 4.916 4.640 0.002 0.000 0.261 90 D C -2.069 174.120 176.300 -0.185 0.000 1.190 90 D CA -2.075 51.869 54.000 -0.093 0.000 0.910 90 D CB 1.810 42.645 40.800 0.057 0.000 1.097 90 D HN 0.186 nan 8.370 nan 0.000 0.522 91 P HA -0.134 nan 4.420 nan 0.000 0.216 91 P C 1.152 178.338 177.300 -0.192 0.000 1.153 91 P CA 1.054 63.968 63.100 -0.310 0.000 0.858 91 P CB 0.599 32.146 31.700 -0.255 0.000 0.789 92 E N -0.567 119.552 120.200 -0.136 0.000 2.038 92 E HA -0.172 4.180 4.350 0.002 0.000 0.195 92 E C 2.024 178.541 176.600 -0.138 0.000 1.000 92 E CA 1.152 57.484 56.400 -0.112 0.000 0.803 92 E CB -0.590 29.061 29.700 -0.082 0.000 0.750 92 E HN 0.262 nan 8.360 nan 0.000 0.448 93 I N 0.981 121.468 120.570 -0.138 0.000 2.394 93 I HA -0.227 3.944 4.170 0.002 0.000 0.251 93 I C 2.559 178.578 176.117 -0.164 0.000 1.136 93 I CA 0.648 61.819 61.300 -0.215 0.000 1.425 93 I CB -0.352 37.422 38.000 -0.376 0.000 1.079 93 I HN 0.069 nan 8.210 nan 0.000 0.425 94 A N 1.329 124.057 122.820 -0.153 0.000 1.908 94 A HA -0.243 4.078 4.320 0.002 0.000 0.218 94 A C 2.240 179.612 177.584 -0.353 0.000 1.181 94 A CA 1.706 53.424 52.037 -0.531 0.000 0.627 94 A CB -0.495 18.065 19.000 -0.732 0.000 0.818 94 A HN 0.365 nan 8.150 nan 0.000 0.445 95 K N -0.475 119.778 120.400 -0.244 0.000 2.442 95 K HA -0.084 4.237 4.320 0.002 0.000 0.198 95 K C 1.506 178.006 176.600 -0.166 0.000 1.044 95 K CA 1.480 57.657 56.287 -0.183 0.000 0.948 95 K CB -0.245 32.172 32.500 -0.139 0.000 0.762 95 K HN 0.742 nan 8.250 nan 0.000 0.472 96 T N -1.977 112.466 114.554 -0.185 0.000 3.054 96 T HA 0.165 4.516 4.350 0.002 0.000 0.255 96 T C 0.358 174.954 174.700 -0.173 0.000 1.035 96 T CA -0.458 61.542 62.100 -0.167 0.000 0.941 96 T CB 0.322 69.085 68.868 -0.176 0.000 1.026 96 T HN -0.198 nan 8.240 nan 0.000 0.533 97 K N 1.881 122.170 120.400 -0.185 0.000 2.295 97 K HA 0.737 5.058 4.320 0.002 0.000 0.239 97 K C -0.363 176.137 176.600 -0.168 0.000 0.991 97 K CA -1.048 55.151 56.287 -0.146 0.000 0.845 97 K CB 2.462 34.930 32.500 -0.054 0.000 1.197 97 K HN 0.528 nan 8.250 nan 0.000 0.441 98 I N -2.542 117.917 120.570 -0.185 0.000 2.692 98 I HA 0.404 4.575 4.170 0.002 0.000 0.293 98 I C -1.136 174.803 176.117 -0.296 0.000 1.200 98 I CA -1.126 60.011 61.300 -0.271 0.000 1.036 98 I CB 2.235 39.987 38.000 -0.413 0.000 1.258 98 I HN 0.070 nan 8.210 nan 0.000 0.421 99 V N 6.190 125.966 119.914 -0.230 0.000 2.294 99 V HA 0.345 4.466 4.120 0.002 0.000 0.272 99 V C -0.738 175.239 176.094 -0.196 0.000 1.027 99 V CA -0.330 61.834 62.300 -0.227 0.000 0.823 99 V CB 0.481 32.185 31.823 -0.197 0.000 1.030 99 V HN 0.517 nan 8.190 nan 0.000 0.457 100 Y N 4.012 124.240 120.300 -0.120 0.000 2.335 100 Y HA 0.425 4.977 4.550 0.002 0.000 0.331 100 Y C 0.055 175.851 175.900 -0.175 0.000 1.094 100 Y CA -0.819 57.245 58.100 -0.060 0.000 1.253 100 Y CB 0.582 39.029 38.460 -0.022 0.000 1.203 100 Y HN 0.493 nan 8.280 nan 0.000 0.508 101 F N 3.932 124.005 119.950 0.204 0.000 2.385 101 F HA 0.245 4.774 4.527 0.002 0.000 0.360 101 F C 0.956 176.815 175.800 0.099 0.000 1.122 101 F CA -0.245 57.830 58.000 0.126 0.000 1.090 101 F CB 1.095 40.146 39.000 0.086 0.000 1.150 101 F HN 0.550 nan 8.300 nan 0.000 0.472 102 M N 0.956 120.672 119.600 0.194 0.000 2.299 102 M HA 0.064 4.545 4.480 0.002 0.000 0.264 102 M C 0.530 176.907 176.300 0.129 0.000 1.095 102 M CA 0.820 56.194 55.300 0.124 0.000 1.165 102 M CB 0.040 32.687 32.600 0.078 0.000 1.349 102 M HN 0.586 nan 8.290 nan 0.000 0.446 103 T N -1.489 113.163 114.554 0.164 0.000 2.864 103 T HA 0.754 5.105 4.350 0.002 0.000 0.299 103 T C -0.771 174.012 174.700 0.140 0.000 1.166 103 T CA -0.891 61.284 62.100 0.125 0.000 1.007 103 T CB 2.267 71.188 68.868 0.089 0.000 1.219 103 T HN 0.081 nan 8.240 nan 0.000 0.506 104 I N 0.836 121.458 120.570 0.086 0.000 2.607 104 I HA 0.529 4.701 4.170 0.002 0.000 0.290 104 I C -1.097 175.043 176.117 0.038 0.000 1.129 104 I CA -0.691 60.643 61.300 0.058 0.000 1.042 104 I CB 2.251 40.268 38.000 0.029 0.000 1.242 104 I HN 0.715 nan 8.210 nan 0.000 0.421 105 D N 5.087 125.503 120.400 0.027 0.000 2.579 105 D HA 0.286 4.928 4.640 0.002 0.000 0.257 105 D C -0.712 175.583 176.300 -0.009 0.000 1.176 105 D CA -0.520 53.489 54.000 0.014 0.000 0.914 105 D CB 2.203 43.018 40.800 0.025 0.000 1.431 105 D HN 0.338 nan 8.370 nan 0.000 0.454 106 K N -0.173 120.219 120.400 -0.014 0.000 3.177 106 K HA -0.129 4.192 4.320 0.002 0.000 0.266 106 K C -0.545 176.008 176.600 -0.077 0.000 0.937 106 K CA 0.294 56.562 56.287 -0.031 0.000 0.702 106 K CB -2.164 30.325 32.500 -0.018 0.000 1.365 106 K HN 0.204 nan 8.250 nan 0.000 0.466 107 V N 0.992 120.840 119.914 -0.110 0.000 2.461 107 V HA 0.223 4.345 4.120 0.002 0.000 0.275 107 V C 0.704 176.610 176.094 -0.314 0.000 1.047 107 V CA -0.077 62.072 62.300 -0.251 0.000 0.955 107 V CB 1.211 32.871 31.823 -0.271 0.000 0.988 107 V HN 0.196 nan 8.190 nan 0.000 0.471 108 K N 4.705 124.855 120.400 -0.416 0.000 2.482 108 K HA 0.586 4.907 4.320 0.002 0.000 0.251 108 K C -1.602 174.754 176.600 -0.407 0.000 0.936 108 K CA -0.429 55.684 56.287 -0.290 0.000 0.791 108 K CB 2.350 34.784 32.500 -0.110 0.000 1.213 108 K HN 0.446 nan 8.250 nan 0.000 0.428 109 F N 1.941 121.920 119.950 0.048 0.000 2.426 109 F HA 0.419 4.948 4.527 0.003 0.000 0.348 109 F C 1.318 177.150 175.800 0.053 0.000 1.124 109 F CA -0.652 57.382 58.000 0.058 0.000 1.008 109 F CB 1.578 40.618 39.000 0.067 0.000 1.139 109 F HN 0.402 nan 8.300 nan 0.000 0.452 110 R N 2.155 122.775 120.500 0.199 0.000 2.195 110 R HA 0.416 4.757 4.340 0.002 0.000 0.197 110 R C -0.251 176.125 176.300 0.127 0.000 0.990 110 R CA 0.506 56.685 56.100 0.131 0.000 1.048 110 R CB 0.630 30.977 30.300 0.078 0.000 0.997 110 R HN 0.478 nan 8.270 nan 0.000 0.502 111 I N 2.315 122.972 120.570 0.145 0.000 2.569 111 I HA 0.300 4.472 4.170 0.002 0.000 0.290 111 I C -2.414 173.788 176.117 0.143 0.000 1.088 111 I CA -2.700 58.672 61.300 0.120 0.000 1.047 111 I CB 2.618 40.672 38.000 0.089 0.000 1.237 111 I HN -0.136 nan 8.210 nan 0.000 0.421 112 P HA 0.127 nan 4.420 nan 0.000 0.271 112 P C -0.755 176.637 177.300 0.152 0.000 1.218 112 P CA -0.101 63.085 63.100 0.142 0.000 0.780 112 P CB 1.311 33.090 31.700 0.131 0.000 0.901 113 V N 2.874 122.907 119.914 0.198 0.000 2.483 113 V HA 0.568 4.689 4.120 0.002 0.000 0.295 113 V C 0.823 177.067 176.094 0.251 0.000 1.035 113 V CA -0.046 62.375 62.300 0.201 0.000 0.896 113 V CB 1.430 33.400 31.823 0.245 0.000 0.986 113 V HN 0.922 nan 8.190 nan 0.000 0.447 114 T N 2.617 117.275 114.554 0.172 0.000 2.841 114 T HA 0.593 4.944 4.350 0.002 0.000 0.296 114 T C -3.209 171.522 174.700 0.051 0.000 1.166 114 T CA -2.401 59.789 62.100 0.150 0.000 1.007 114 T CB 2.041 70.961 68.868 0.086 0.000 1.253 114 T HN 0.327 nan 8.240 nan 0.000 0.511 115 P HA 0.324 nan 4.420 nan 0.000 0.261 115 P C 1.067 178.349 177.300 -0.029 0.000 1.183 115 P CA 1.663 64.704 63.100 -0.099 0.000 0.761 115 P CB 0.137 31.727 31.700 -0.184 0.000 0.785 116 G N 2.044 110.840 108.800 -0.007 0.000 2.253 116 G HA2 -0.158 3.803 3.960 0.002 0.000 0.209 116 G HA3 -0.158 3.803 3.960 0.002 0.000 0.209 116 G C -0.082 174.811 174.900 -0.011 0.000 0.997 116 G CA -0.434 44.662 45.100 -0.007 0.000 0.640 116 G HN 0.479 nan 8.290 nan 0.000 0.496 117 D N 0.236 120.628 120.400 -0.014 0.000 2.304 117 D HA 0.508 5.150 4.640 0.002 0.000 0.247 117 D C 0.594 176.865 176.300 -0.048 0.000 1.089 117 D CA -0.187 53.797 54.000 -0.028 0.000 0.910 117 D CB 1.026 41.815 40.800 -0.019 0.000 1.199 117 D HN 0.342 nan 8.370 nan 0.000 0.426 118 R N 2.462 122.925 120.500 -0.063 0.000 2.278 118 R HA 0.254 4.595 4.340 0.002 0.000 0.322 118 R C -0.913 175.323 176.300 -0.108 0.000 1.058 118 R CA -0.790 55.264 56.100 -0.077 0.000 0.991 118 R CB 0.028 30.239 30.300 -0.148 0.000 1.140 118 R HN 0.196 nan 8.270 nan 0.000 0.518 119 L N 3.936 125.072 121.223 -0.144 0.000 2.433 119 L HA 0.188 4.529 4.340 0.002 0.000 0.284 119 L C -0.314 176.320 176.870 -0.394 0.000 1.120 119 L CA 0.593 55.276 54.840 -0.261 0.000 0.879 119 L CB 0.721 42.567 42.059 -0.354 0.000 1.232 119 L HN 0.577 nan 8.230 nan 0.000 0.454 120 E N 4.413 124.458 120.200 -0.258 0.000 2.115 120 E HA 0.197 4.548 4.350 0.002 0.000 0.282 120 E C -1.356 175.152 176.600 -0.153 0.000 0.987 120 E CA -0.611 55.676 56.400 -0.188 0.000 0.797 120 E CB 0.524 30.209 29.700 -0.024 0.000 1.086 120 E HN 0.551 nan 8.360 nan 0.000 0.397 121 Y N 2.836 123.157 120.300 0.036 0.000 2.313 121 Y HA 0.223 4.774 4.550 0.002 0.000 0.332 121 Y C 0.302 176.162 175.900 -0.067 0.000 1.071 121 Y CA -0.575 57.546 58.100 0.034 0.000 1.169 121 Y CB 0.937 39.397 38.460 -0.001 0.000 1.192 121 Y HN 0.412 nan 8.280 nan 0.000 0.487 122 H N 5.290 124.466 119.070 0.177 0.000 2.792 122 H HA 0.414 4.972 4.556 0.002 0.000 0.298 122 H C -1.237 174.154 175.328 0.105 0.000 1.042 122 H CA -0.508 55.608 56.048 0.114 0.000 1.300 122 H CB 1.198 31.005 29.762 0.075 0.000 1.431 122 H HN 0.557 nan 8.280 nan 0.000 0.496 123 L N 3.092 124.414 121.223 0.165 0.000 2.354 123 L HA 0.345 4.687 4.340 0.002 0.000 0.269 123 L C -0.047 176.898 176.870 0.124 0.000 1.005 123 L CA -0.630 54.290 54.840 0.134 0.000 0.819 123 L CB 2.386 44.508 42.059 0.105 0.000 1.311 123 L HN 0.642 nan 8.230 nan 0.000 0.423 124 E N 0.975 121.248 120.200 0.122 0.000 2.343 124 E HA 0.607 4.959 4.350 0.002 0.000 0.270 124 E C -1.470 175.209 176.600 0.132 0.000 0.895 124 E CA -1.056 55.416 56.400 0.119 0.000 0.767 124 E CB 2.122 31.884 29.700 0.103 0.000 1.248 124 E HN 0.147 nan 8.360 nan 0.000 0.440 125 V N 3.283 123.286 119.914 0.147 0.000 2.508 125 V HA 0.011 4.132 4.120 0.002 0.000 0.281 125 V C 0.968 177.130 176.094 0.115 0.000 1.041 125 V CA 0.074 62.478 62.300 0.174 0.000 1.016 125 V CB 0.482 32.431 31.823 0.209 0.000 0.984 125 V HN 0.734 nan 8.190 nan 0.000 0.478 126 L N 3.586 124.874 121.223 0.108 0.000 2.408 126 L HA 0.328 4.670 4.340 0.002 0.000 0.215 126 L C 0.893 177.790 176.870 0.045 0.000 1.081 126 L CA 0.632 55.514 54.840 0.071 0.000 0.840 126 L CB 0.163 42.265 42.059 0.072 0.000 1.002 126 L HN 0.652 nan 8.230 nan 0.000 0.468 127 K N -0.553 119.873 120.400 0.043 0.000 2.622 127 K HA 0.193 4.515 4.320 0.002 0.000 0.273 127 K C -1.682 174.897 176.600 -0.036 0.000 0.957 127 K CA -0.611 55.674 56.287 -0.004 0.000 0.861 127 K CB 1.519 34.019 32.500 -0.001 0.000 1.405 127 K HN -0.029 nan 8.250 nan 0.000 0.406 128 H N 3.514 122.407 119.070 -0.295 0.000 3.240 128 H HA 0.311 4.869 4.556 0.003 0.000 0.326 128 H C -1.453 173.611 175.328 -0.441 0.000 1.015 128 H CA -0.845 54.853 56.048 -0.583 0.000 1.504 128 H CB 0.979 30.132 29.762 -1.016 0.000 1.754 128 H HN 0.285 nan 8.280 nan 0.000 0.505 129 K N 4.213 124.469 120.400 -0.240 0.000 2.572 129 K HA 0.300 4.622 4.320 0.002 0.000 0.244 129 K C 0.716 177.211 176.600 -0.174 0.000 0.965 129 K CA 0.292 56.423 56.287 -0.259 0.000 0.943 129 K CB 1.445 33.861 32.500 -0.139 0.000 1.154 129 K HN 1.043 nan 8.250 nan 0.000 0.447 130 G N 3.214 111.859 108.800 -0.258 0.000 2.543 130 G HA2 -0.344 3.617 3.960 0.002 0.000 0.286 130 G HA3 -0.344 3.617 3.960 0.002 0.000 0.286 130 G C 0.716 175.664 174.900 0.080 0.000 1.153 130 G CA 0.120 45.169 45.100 -0.085 0.000 0.968 130 G HN 0.444 nan 8.290 nan 0.000 0.544 131 M N 0.686 120.357 119.600 0.117 0.000 2.556 131 M HA 0.340 4.822 4.480 0.002 0.000 0.245 131 M C 0.943 177.403 176.300 0.266 0.000 1.128 131 M CA 0.531 55.961 55.300 0.217 0.000 1.069 131 M CB -0.381 32.320 32.600 0.169 0.000 1.469 131 M HN 0.319 nan 8.290 nan 0.000 0.494 132 I N -0.020 120.645 120.570 0.158 0.000 2.342 132 I HA 0.155 4.326 4.170 0.002 0.000 0.291 132 I C -1.023 175.149 176.117 0.092 0.000 1.010 132 I CA -0.433 60.956 61.300 0.148 0.000 1.308 132 I CB 0.200 38.243 38.000 0.071 0.000 1.400 132 I HN 0.190 nan 8.210 nan 0.000 0.488 133 W N 5.037 126.321 121.300 -0.026 0.000 2.600 133 W HA 0.497 5.159 4.660 0.003 0.000 0.325 133 W C 0.085 176.598 176.519 -0.010 0.000 1.034 133 W CA -0.529 56.783 57.345 -0.054 0.000 1.226 133 W CB 1.147 30.508 29.460 -0.165 0.000 1.379 133 W HN 0.402 nan 8.180 nan 0.000 0.466 134 Q N 2.918 122.842 119.800 0.207 0.000 2.348 134 Q HA 0.634 4.975 4.340 0.002 0.000 0.265 134 Q C -1.540 174.569 176.000 0.182 0.000 0.998 134 Q CA -0.484 55.419 55.803 0.166 0.000 0.831 134 Q CB 2.088 30.888 28.738 0.103 0.000 1.251 134 Q HN 0.491 nan 8.270 nan 0.000 0.456 135 V N 2.965 122.995 119.914 0.194 0.000 2.864 135 V HA 1.007 5.128 4.120 0.002 0.000 0.314 135 V C -0.586 175.588 176.094 0.134 0.000 1.073 135 V CA -0.061 62.344 62.300 0.175 0.000 0.956 135 V CB 2.065 34.006 31.823 0.197 0.000 1.023 135 V HN 0.858 nan 8.190 nan 0.000 0.435 136 G N 1.804 110.671 108.800 0.111 0.000 2.698 136 G HA2 0.817 4.779 3.960 0.002 0.000 0.293 136 G HA3 0.817 4.779 3.960 0.002 0.000 0.293 136 G C -0.476 174.476 174.900 0.087 0.000 1.437 136 G CA 0.119 45.270 45.100 0.085 0.000 0.852 136 G HN 1.617 nan 8.290 nan 0.000 0.499 137 G N -1.105 107.740 108.800 0.075 0.000 2.452 137 G HA2 0.763 4.724 3.960 0.002 0.000 0.224 137 G HA3 0.763 4.724 3.960 0.002 0.000 0.224 137 G C -0.370 174.579 174.900 0.082 0.000 1.208 137 G CA 1.170 46.325 45.100 0.091 0.000 0.946 137 G HN 1.922 nan 8.290 nan 0.000 0.481 138 T N -2.451 112.177 114.554 0.124 0.000 2.812 138 T HA 0.886 5.237 4.350 0.002 0.000 0.294 138 T C -0.534 174.279 174.700 0.189 0.000 1.159 138 T CA 0.189 62.353 62.100 0.108 0.000 1.008 138 T CB 1.620 70.515 68.868 0.044 0.000 1.289 138 T HN 2.198 nan 8.240 nan 0.000 0.514 139 A N 0.699 123.612 122.820 0.155 0.000 2.355 139 A HA 0.786 5.107 4.320 0.002 0.000 0.317 139 A C -0.662 176.980 177.584 0.097 0.000 1.094 139 A CA -0.775 51.360 52.037 0.163 0.000 0.764 139 A CB 1.261 20.374 19.000 0.187 0.000 1.230 139 A HN 0.803 nan 8.150 nan 0.000 0.448 140 Q N 0.298 120.144 119.800 0.077 0.000 2.423 140 Q HA 0.664 5.006 4.340 0.002 0.000 0.278 140 Q C -1.539 174.463 176.000 0.003 0.000 1.097 140 Q CA -0.911 54.914 55.803 0.037 0.000 0.809 140 Q CB 3.025 31.774 28.738 0.019 0.000 1.391 140 Q HN 0.459 nan 8.270 nan 0.000 0.428 141 V N 2.053 121.966 119.914 -0.002 0.000 2.419 141 V HA 0.166 4.287 4.120 0.002 0.000 0.287 141 V C -0.622 175.461 176.094 -0.019 0.000 1.017 141 V CA -0.388 61.900 62.300 -0.019 0.000 0.844 141 V CB 1.341 33.162 31.823 -0.004 0.000 1.011 141 V HN 0.962 nan 8.190 nan 0.000 0.429 142 D N 4.373 124.753 120.400 -0.033 0.000 2.746 142 D HA -0.147 4.495 4.640 0.002 0.000 0.236 142 D C 1.260 177.546 176.300 -0.023 0.000 1.129 142 D CA 2.085 56.067 54.000 -0.031 0.000 0.691 142 D CB -1.042 39.742 40.800 -0.025 0.000 1.077 142 D HN 1.455 nan 8.370 nan 0.000 0.432 143 G N -0.698 108.089 108.800 -0.023 0.000 2.253 143 G HA2 -0.362 3.600 3.960 0.002 0.000 0.251 143 G HA3 -0.362 3.600 3.960 0.002 0.000 0.251 143 G C 0.370 175.249 174.900 -0.035 0.000 0.998 143 G CA 0.591 45.673 45.100 -0.030 0.000 0.621 143 G HN 0.616 nan 8.290 nan 0.000 0.524 144 K N 0.608 120.996 120.400 -0.020 0.000 2.172 144 K HA 0.591 4.913 4.320 0.002 0.000 0.276 144 K C 0.257 176.853 176.600 -0.007 0.000 1.013 144 K CA -0.775 55.505 56.287 -0.012 0.000 0.913 144 K CB 2.614 35.116 32.500 0.002 0.000 1.055 144 K HN 0.021 nan 8.250 nan 0.000 0.461 145 V N 3.761 123.670 119.914 -0.009 0.000 2.479 145 V HA -0.051 4.070 4.120 0.002 0.000 0.281 145 V C 0.968 177.082 176.094 0.034 0.000 1.031 145 V CA 0.212 62.513 62.300 0.002 0.000 1.038 145 V CB 0.967 32.786 31.823 -0.007 0.000 0.981 145 V HN 0.666 nan 8.190 nan 0.000 0.478 146 V N 4.201 124.150 119.914 0.058 0.000 3.431 146 V HA 0.509 4.631 4.120 0.002 0.000 0.253 146 V C 0.694 176.872 176.094 0.141 0.000 1.184 146 V CA 1.157 63.518 62.300 0.102 0.000 1.104 146 V CB 0.256 32.145 31.823 0.111 0.000 0.799 146 V HN 0.976 nan 8.190 nan 0.000 0.462 147 A N 0.487 123.362 122.820 0.092 0.000 2.586 147 A HA 0.729 5.050 4.320 0.002 0.000 0.291 147 A C -1.371 176.197 177.584 -0.026 0.000 1.062 147 A CA -0.558 51.491 52.037 0.021 0.000 0.666 147 A CB 1.312 20.370 19.000 0.098 0.000 1.281 147 A HN 0.284 nan 8.150 nan 0.000 0.421 148 E N -0.079 120.049 120.200 -0.121 0.000 2.390 148 E HA 0.823 5.174 4.350 0.002 0.000 0.277 148 E C -0.697 175.831 176.600 -0.120 0.000 0.939 148 E CA -0.685 55.671 56.400 -0.073 0.000 0.769 148 E CB 2.192 31.861 29.700 -0.051 0.000 1.251 148 E HN 2.127 nan 8.360 nan 0.000 0.450 149 A N 1.571 124.358 122.820 -0.055 0.000 2.597 149 A HA 0.495 4.816 4.320 0.002 0.000 0.292 149 A C -1.571 176.013 177.584 -0.001 0.000 1.057 149 A CA -0.883 51.121 52.037 -0.054 0.000 0.674 149 A CB 1.591 20.547 19.000 -0.073 0.000 1.278 149 A HN 0.629 nan 8.150 nan 0.000 0.416 150 E N 0.075 120.282 120.200 0.011 0.000 2.244 150 E HA 0.786 5.137 4.350 0.002 0.000 0.266 150 E C -1.417 175.226 176.600 0.071 0.000 0.914 150 E CA -0.700 55.729 56.400 0.048 0.000 0.794 150 E CB 2.377 32.105 29.700 0.046 0.000 1.210 150 E HN 0.514 nan 8.360 nan 0.000 0.414 151 L N 1.313 122.613 121.223 0.128 0.000 2.472 151 L HA 0.499 4.840 4.340 0.002 0.000 0.260 151 L C -0.821 176.209 176.870 0.267 0.000 0.963 151 L CA -0.821 54.147 54.840 0.213 0.000 0.829 151 L CB 2.332 44.542 42.059 0.252 0.000 1.348 151 L HN 0.332 nan 8.230 nan 0.000 0.408 152 K N 1.746 122.312 120.400 0.278 0.000 2.345 152 K HA 0.901 5.222 4.320 0.002 0.000 0.255 152 K C -1.382 175.287 176.600 0.116 0.000 0.934 152 K CA -0.320 56.078 56.287 0.185 0.000 0.801 152 K CB 2.212 34.789 32.500 0.129 0.000 1.137 152 K HN 0.742 nan 8.250 nan 0.000 0.424 153 A N 4.157 126.946 122.820 -0.051 0.000 2.469 153 A HA 0.689 5.010 4.320 0.002 0.000 0.299 153 A C -1.428 176.114 177.584 -0.070 0.000 1.098 153 A CA -0.932 50.901 52.037 -0.340 0.000 0.737 153 A CB 1.677 20.061 19.000 -1.026 0.000 1.312 153 A HN 0.789 nan 8.150 nan 0.000 0.414 154 M N 1.827 121.405 119.600 -0.037 0.000 2.465 154 M HA 0.642 5.124 4.480 0.002 0.000 0.316 154 M C -1.856 174.479 176.300 0.058 0.000 1.121 154 M CA -0.648 54.713 55.300 0.102 0.000 0.934 154 M CB 1.232 33.938 32.600 0.177 0.000 1.692 154 M HN 0.639 nan 8.290 nan 0.000 0.444 155 I N 3.553 124.192 120.570 0.115 0.000 2.377 155 I HA 0.704 4.876 4.170 0.002 0.000 0.293 155 I C -0.250 175.924 176.117 0.096 0.000 0.987 155 I CA -0.334 61.011 61.300 0.075 0.000 1.185 155 I CB 1.715 39.805 38.000 0.150 0.000 1.341 155 I HN 0.876 nan 8.210 nan 0.000 0.455 156 A N 5.573 128.393 122.820 0.001 0.000 2.535 156 A HA 0.667 4.988 4.320 0.002 0.000 0.296 156 A C -1.181 176.379 177.584 -0.041 0.000 1.248 156 A CA -0.637 51.407 52.037 0.011 0.000 0.686 156 A CB 1.363 20.377 19.000 0.023 0.000 1.315 156 A HN 0.511 nan 8.150 nan 0.000 0.460 157 E N 0.990 121.175 120.200 -0.026 0.000 2.249 157 E HA 0.307 4.659 4.350 0.002 0.000 0.280 157 E C -0.117 176.434 176.600 -0.080 0.000 1.016 157 E CA -0.319 56.050 56.400 -0.052 0.000 0.830 157 E CB 1.551 31.239 29.700 -0.020 0.000 1.081 157 E HN 0.556 nan 8.360 nan 0.000 0.395 158 R N 0.000 120.439 120.500 -0.101 0.000 2.786 158 R HA 0.000 4.341 4.340 0.002 0.000 0.208 158 R CA 0.000 56.039 56.100 -0.102 0.000 0.921 158 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535