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 2gll_1_E 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 DATA SEQUENCE E 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 0.000 175.959 176.000 -0.068 0.000 1.003 9 Q CA 0.000 55.704 55.803 -0.164 0.000 1.022 9 Q CB 0.000 28.365 28.738 -0.622 0.000 1.108 10 S N -0.366 115.224 115.700 -0.184 0.000 2.549 10 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 10 S C -0.213 174.314 174.600 -0.121 0.000 1.039 10 S CA 0.464 58.641 58.200 -0.038 0.000 0.942 10 S CB 0.556 63.744 63.200 -0.021 0.000 0.881 10 S HN 0.426 nan 8.310 nan 0.000 0.503 11 Q N 0.364 119.928 119.800 -0.394 0.000 2.333 11 Q HA 0.644 4.984 4.340 -0.000 0.000 0.267 11 Q C -1.747 173.794 176.000 -0.765 0.000 1.012 11 Q CA -0.364 55.190 55.803 -0.416 0.000 0.824 11 Q CB 0.826 29.379 28.738 -0.309 0.000 1.290 11 Q HN 0.234 nan 8.270 nan 0.000 0.449 12 F N 2.946 122.657 119.950 -0.399 0.000 2.591 12 F HA 0.571 5.098 4.527 0.000 0.000 0.309 12 F C -0.907 174.691 175.800 -0.336 0.000 1.098 12 F CA -0.687 57.189 58.000 -0.207 0.000 0.937 12 F CB 1.419 40.324 39.000 -0.159 0.000 1.250 12 F HN 0.482 nan 8.300 nan 0.000 0.447 13 F N 1.636 121.868 119.950 0.471 0.000 2.461 13 F HA 0.407 4.934 4.527 0.000 0.000 0.337 13 F C 1.404 177.208 175.800 0.006 0.000 1.079 13 F CA -0.737 57.320 58.000 0.095 0.000 1.032 13 F CB 0.294 39.291 39.000 -0.004 0.000 1.327 13 F HN 0.395 nan 8.300 nan 0.000 0.491 14 I N 1.135 121.791 120.570 0.143 0.000 2.248 14 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 14 I C 1.972 178.114 176.117 0.042 0.000 1.107 14 I CA 1.722 63.055 61.300 0.056 0.000 1.373 14 I CB -0.534 37.489 38.000 0.038 0.000 1.055 14 I HN 0.590 nan 8.210 nan 0.000 0.418 15 E N -0.188 119.991 120.200 -0.036 0.000 2.118 15 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 15 E C 2.100 178.714 176.600 0.023 0.000 0.992 15 E CA 1.918 58.264 56.400 -0.090 0.000 0.804 15 E CB -0.351 29.201 29.700 -0.247 0.000 0.741 15 E HN 0.731 nan 8.360 nan 0.000 0.458 16 H N -0.869 118.393 119.070 0.319 0.000 2.403 16 H HA 0.092 4.648 4.556 -0.000 0.000 0.298 16 H C 1.987 177.602 175.328 0.478 0.000 1.059 16 H CA 0.987 57.338 56.048 0.506 0.000 1.363 16 H CB 0.048 30.143 29.762 0.555 0.000 1.410 16 H HN 0.090 nan 8.280 nan 0.000 0.528 17 I N 0.706 121.508 120.570 0.388 0.000 2.179 17 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 17 I C 1.964 178.199 176.117 0.197 0.000 1.088 17 I CA 1.215 62.692 61.300 0.295 0.000 1.357 17 I CB -0.310 37.726 38.000 0.060 0.000 1.051 17 I HN 0.225 nan 8.210 nan 0.000 0.409 18 L N 0.131 121.430 121.223 0.127 0.000 2.127 18 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 18 L C 2.567 179.449 176.870 0.020 0.000 1.089 18 L CA 1.500 56.377 54.840 0.062 0.000 0.757 18 L CB -0.489 41.599 42.059 0.047 0.000 0.899 18 L HN 0.354 nan 8.230 nan 0.000 0.434 19 Q N -0.942 118.892 119.800 0.056 0.000 2.311 19 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 19 Q C 1.822 177.664 176.000 -0.264 0.000 0.954 19 Q CA 0.709 56.477 55.803 -0.058 0.000 0.885 19 Q CB 0.398 29.162 28.738 0.043 0.000 0.963 19 Q HN 0.465 nan 8.270 nan 0.000 0.471 20 I N -0.277 120.157 120.570 -0.227 0.000 2.900 20 I HA 0.035 4.205 4.170 -0.000 0.000 0.251 20 I C 0.975 176.832 176.117 -0.434 0.000 1.102 20 I CA 0.483 61.468 61.300 -0.526 0.000 1.457 20 I CB -0.542 37.107 38.000 -0.584 0.000 1.285 20 I HN 0.093 nan 8.210 nan 0.000 0.459 21 L N 3.468 124.607 121.223 -0.140 0.000 2.426 21 L HA 0.095 4.435 4.340 -0.000 0.000 0.271 21 L C -1.028 175.826 176.870 -0.026 0.000 1.169 21 L CA -0.933 53.892 54.840 -0.026 0.000 0.836 21 L CB 0.468 42.588 42.059 0.103 0.000 1.112 21 L HN 0.032 nan 8.230 nan 0.000 0.465 22 P HA -0.065 nan 4.420 nan 0.000 0.224 22 P C 0.105 177.341 177.300 -0.107 0.000 1.157 22 P CA 0.566 63.586 63.100 -0.134 0.000 0.799 22 P CB 0.100 31.660 31.700 -0.235 0.000 0.809 23 H N 0.690 119.708 119.070 -0.086 0.000 3.038 23 H HA 0.193 4.749 4.556 -0.000 0.000 0.338 23 H C 1.067 176.374 175.328 -0.036 0.000 1.041 23 H CA 0.815 56.825 56.048 -0.063 0.000 1.394 23 H CB 0.155 29.883 29.762 -0.057 0.000 1.357 23 H HN -0.034 nan 8.280 nan 0.000 0.600 24 R N 0.968 121.517 120.500 0.081 0.000 2.869 24 R HA 0.205 4.545 4.340 -0.000 0.000 0.263 24 R C -0.910 175.448 176.300 0.096 0.000 1.066 24 R CA -1.317 54.831 56.100 0.080 0.000 0.960 24 R CB 0.912 31.241 30.300 0.049 0.000 1.221 24 R HN 0.653 nan 8.270 nan 0.000 0.474 25 Y N 3.663 123.969 120.300 0.009 0.000 2.712 25 Y HA 0.061 4.611 4.550 0.000 0.000 0.333 25 Y C -1.155 174.744 175.900 -0.003 0.000 1.225 25 Y CA -0.454 57.649 58.100 0.006 0.000 1.499 25 Y CB 0.588 39.049 38.460 0.001 0.000 1.288 25 Y HN 0.296 nan 8.280 nan 0.000 0.575 26 P HA 0.158 nan 4.420 nan 0.000 0.231 26 P C -0.581 176.478 177.300 -0.401 0.000 1.833 26 P CA 0.050 62.509 63.100 -1.068 0.000 1.023 26 P CB 0.239 31.196 31.700 -1.238 0.000 1.643 27 M N 0.093 119.587 119.600 -0.175 0.000 2.504 27 M HA 0.262 4.742 4.480 -0.000 0.000 0.370 27 M C -0.530 175.787 176.300 0.029 0.000 1.110 27 M CA -0.597 54.669 55.300 -0.056 0.000 0.938 27 M CB 0.376 32.968 32.600 -0.013 0.000 1.460 27 M HN -0.086 nan 8.290 nan 0.000 0.535 28 L N 1.447 122.682 121.223 0.020 0.000 2.264 28 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 28 L C -0.775 176.097 176.870 0.003 0.000 1.039 28 L CA 0.275 55.128 54.840 0.020 0.000 0.829 28 L CB 0.333 42.429 42.059 0.062 0.000 1.211 28 L HN 0.288 nan 8.230 nan 0.000 0.427 29 L N 6.083 127.288 121.223 -0.031 0.000 3.062 29 L HA 0.409 4.749 4.340 -0.000 0.000 0.255 29 L C -0.654 176.257 176.870 0.068 0.000 1.274 29 L CA -0.266 54.604 54.840 0.049 0.000 1.047 29 L CB 0.281 42.409 42.059 0.114 0.000 1.402 29 L HN 0.314 nan 8.230 nan 0.000 0.550 30 V N -0.813 119.100 119.914 -0.002 0.000 2.525 30 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 30 V C -0.134 175.915 176.094 -0.074 0.000 1.034 30 V CA -0.440 61.856 62.300 -0.006 0.000 0.863 30 V CB 2.264 34.017 31.823 -0.117 0.000 0.999 30 V HN 0.125 nan 8.190 nan 0.000 0.423 31 D N 2.766 123.079 120.400 -0.145 0.000 2.324 31 D HA 0.166 4.806 4.640 -0.000 0.000 0.212 31 D C 0.820 176.916 176.300 -0.339 0.000 0.984 31 D CA 0.575 54.450 54.000 -0.208 0.000 0.885 31 D CB 0.975 41.656 40.800 -0.199 0.000 0.996 31 D HN 0.452 nan 8.370 nan 0.000 0.505 32 R N -0.083 120.074 120.500 -0.572 0.000 2.629 32 R HA 0.460 4.800 4.340 -0.000 0.000 0.266 32 R C -1.810 174.190 176.300 -0.499 0.000 1.051 32 R CA -0.516 55.230 56.100 -0.589 0.000 0.895 32 R CB 1.509 31.339 30.300 -0.783 0.000 1.246 32 R HN -0.192 nan 8.270 nan 0.000 0.459 33 I N 2.867 123.208 120.570 -0.382 0.000 2.355 33 I HA 0.215 4.385 4.170 -0.000 0.000 0.288 33 I C 1.227 177.233 176.117 -0.185 0.000 0.999 33 I CA -0.439 60.704 61.300 -0.261 0.000 1.163 33 I CB 2.191 40.006 38.000 -0.309 0.000 1.316 33 I HN 0.826 nan 8.210 nan 0.000 0.454 34 T N 1.143 115.643 114.554 -0.091 0.000 3.051 34 T HA 0.162 4.512 4.350 -0.000 0.000 0.255 34 T C 0.317 174.991 174.700 -0.044 0.000 1.085 34 T CA 0.175 62.240 62.100 -0.059 0.000 1.109 34 T CB -0.019 68.858 68.868 0.013 0.000 0.921 34 T HN 0.736 nan 8.240 nan 0.000 0.488 35 E N 0.583 120.773 120.200 -0.017 0.000 2.401 35 E HA 0.553 4.903 4.350 -0.000 0.000 0.283 35 E C -1.590 175.040 176.600 0.051 0.000 1.053 35 E CA -1.379 55.031 56.400 0.016 0.000 0.842 35 E CB 1.437 31.147 29.700 0.016 0.000 1.222 35 E HN 0.390 nan 8.360 nan 0.000 0.429 36 L N -0.858 120.419 121.223 0.090 0.000 2.592 36 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 36 L C -1.854 175.084 176.870 0.113 0.000 0.926 36 L CA -0.710 54.197 54.840 0.111 0.000 0.885 36 L CB 2.241 44.394 42.059 0.158 0.000 1.380 36 L HN 0.634 nan 8.230 nan 0.000 0.415 37 Q N 2.798 122.655 119.800 0.095 0.000 2.322 37 Q HA 0.698 5.038 4.340 -0.000 0.000 0.265 37 Q C -0.019 176.034 176.000 0.089 0.000 0.985 37 Q CA -0.660 55.195 55.803 0.087 0.000 0.849 37 Q CB 2.384 31.168 28.738 0.075 0.000 1.274 37 Q HN 0.880 nan 8.270 nan 0.000 0.449 38 A N 3.289 126.159 122.820 0.084 0.000 2.567 38 A HA -0.060 4.260 4.320 -0.000 0.000 0.240 38 A C 0.563 178.200 177.584 0.088 0.000 1.053 38 A CA 0.199 52.279 52.037 0.071 0.000 0.755 38 A CB -0.102 18.934 19.000 0.059 0.000 0.978 38 A HN 1.030 nan 8.150 nan 0.000 0.507 39 N N 0.267 119.037 118.700 0.117 0.000 2.815 39 N HA -0.203 4.537 4.740 -0.000 0.000 0.247 39 N C 0.693 176.309 175.510 0.177 0.000 1.030 39 N CA 1.796 54.951 53.050 0.175 0.000 0.881 39 N CB -0.403 38.146 38.487 0.103 0.000 1.134 39 N HN 0.837 nan 8.380 nan 0.000 0.582 40 Q N 0.039 119.926 119.800 0.145 0.000 2.579 40 Q HA 0.222 4.562 4.340 -0.000 0.000 0.198 40 Q C 0.833 176.908 176.000 0.125 0.000 0.769 40 Q CA 0.908 56.787 55.803 0.128 0.000 0.861 40 Q CB 0.711 29.507 28.738 0.096 0.000 1.227 40 Q HN 0.632 nan 8.270 nan 0.000 0.615 41 K N -0.548 119.916 120.400 0.107 0.000 2.522 41 K HA 0.718 5.038 4.320 -0.000 0.000 0.275 41 K C -1.316 175.335 176.600 0.084 0.000 1.006 41 K CA -0.741 55.606 56.287 0.100 0.000 0.890 41 K CB 2.228 34.787 32.500 0.099 0.000 1.475 41 K HN 0.093 nan 8.250 nan 0.000 0.441 42 I N 1.192 121.806 120.570 0.072 0.000 2.722 42 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 42 I C -1.898 174.224 176.117 0.009 0.000 1.267 42 I CA -0.972 60.355 61.300 0.045 0.000 1.036 42 I CB 2.333 40.355 38.000 0.037 0.000 1.281 42 I HN 0.505 nan 8.210 nan 0.000 0.423 43 V N 6.814 126.708 119.914 -0.033 0.000 2.487 43 V HA 0.951 5.071 4.120 -0.000 0.000 0.298 43 V C -0.049 175.993 176.094 -0.087 0.000 1.028 43 V CA -0.166 62.052 62.300 -0.137 0.000 0.860 43 V CB 1.140 32.860 31.823 -0.171 0.000 0.991 43 V HN 0.879 nan 8.190 nan 0.000 0.427 44 A N 4.415 127.206 122.820 -0.048 0.000 2.567 44 A HA 1.064 5.384 4.320 -0.000 0.000 0.289 44 A C -1.603 176.054 177.584 0.122 0.000 1.177 44 A CA -0.608 51.436 52.037 0.012 0.000 0.694 44 A CB 2.201 21.191 19.000 -0.016 0.000 1.292 44 A HN 1.505 nan 8.150 nan 0.000 0.425 45 Y N -1.362 118.913 120.300 -0.041 0.000 2.656 45 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 45 Y C -1.030 174.813 175.900 -0.096 0.000 1.179 45 Y CA -0.978 57.009 58.100 -0.190 0.000 1.050 45 Y CB 1.419 39.763 38.460 -0.194 0.000 1.308 45 Y HN 0.749 nan 8.280 nan 0.000 0.456 46 K N 2.495 122.888 120.400 -0.011 0.000 2.471 46 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 46 K C -1.568 175.047 176.600 0.024 0.000 0.938 46 K CA -0.774 55.516 56.287 0.005 0.000 0.796 46 K CB 1.206 33.734 32.500 0.047 0.000 1.161 46 K HN 0.853 nan 8.250 nan 0.000 0.425 47 N N 3.612 122.359 118.700 0.077 0.000 2.520 47 N HA 0.219 4.959 4.740 -0.000 0.000 0.273 47 N C -0.563 174.928 175.510 -0.032 0.000 1.155 47 N CA -0.100 52.983 53.050 0.055 0.000 0.967 47 N CB 0.607 39.157 38.487 0.105 0.000 1.092 47 N HN 0.452 nan 8.380 nan 0.000 0.457 48 I N 1.155 121.691 120.570 -0.057 0.000 2.362 48 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 48 I C 0.809 176.978 176.117 0.087 0.000 0.994 48 I CA -0.326 60.947 61.300 -0.044 0.000 1.158 48 I CB 0.774 38.692 38.000 -0.135 0.000 1.315 48 I HN 0.306 nan 8.210 nan 0.000 0.451 49 T N 4.118 118.784 114.554 0.187 0.000 2.916 49 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 49 T C 0.577 175.427 174.700 0.250 0.000 1.064 49 T CA -0.388 61.819 62.100 0.177 0.000 1.011 49 T CB 1.173 70.129 68.868 0.148 0.000 1.152 49 T HN 0.348 nan 8.240 nan 0.000 0.510 50 F N 2.633 122.580 119.950 -0.005 0.000 2.293 50 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 50 F C 1.650 177.549 175.800 0.165 0.000 1.086 50 F CA 0.959 58.909 58.000 -0.083 0.000 1.375 50 F CB -0.124 38.804 39.000 -0.120 0.000 1.045 50 F HN 0.581 nan 8.300 nan 0.000 0.516 51 N N 1.820 120.619 118.700 0.166 0.000 2.581 51 N HA -0.049 4.691 4.740 -0.000 0.000 0.230 51 N C -1.123 174.450 175.510 0.105 0.000 1.310 51 N CA 0.275 53.387 53.050 0.104 0.000 0.886 51 N CB -0.596 37.972 38.487 0.136 0.000 1.205 51 N HN 0.411 nan 8.380 nan 0.000 0.488 52 E N -0.995 119.286 120.200 0.135 0.000 2.210 52 E HA 0.051 4.401 4.350 -0.000 0.000 0.266 52 E C -0.112 176.490 176.600 0.003 0.000 0.883 52 E CA -0.614 55.854 56.400 0.113 0.000 0.761 52 E CB 1.541 31.320 29.700 0.131 0.000 1.156 52 E HN 0.106 nan 8.360 nan 0.000 0.412 53 D N 2.014 122.406 120.400 -0.013 0.000 2.158 53 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 53 D C 1.775 177.996 176.300 -0.131 0.000 0.995 53 D CA 1.739 55.708 54.000 -0.051 0.000 0.846 53 D CB 0.204 40.996 40.800 -0.014 0.000 0.941 53 D HN 0.357 nan 8.370 nan 0.000 0.456 54 V N -1.612 118.150 119.914 -0.253 0.000 2.546 54 V HA -0.234 3.886 4.120 -0.000 0.000 0.254 54 V C 2.232 178.142 176.094 -0.306 0.000 1.076 54 V CA 1.499 63.587 62.300 -0.353 0.000 1.087 54 V CB -1.436 30.048 31.823 -0.564 0.000 0.674 54 V HN 0.144 nan 8.190 nan 0.000 0.470 55 F N 1.033 120.906 119.950 -0.128 0.000 2.365 55 F HA -0.035 4.492 4.527 -0.000 0.000 0.300 55 F C 2.524 178.261 175.800 -0.106 0.000 1.090 55 F CA 1.216 59.139 58.000 -0.129 0.000 1.408 55 F CB -0.497 38.349 39.000 -0.256 0.000 1.060 55 F HN 0.192 nan 8.300 nan 0.000 0.534 56 N N 0.219 118.941 118.700 0.035 0.000 2.223 56 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 56 N C 1.928 177.473 175.510 0.060 0.000 1.016 56 N CA 1.483 54.558 53.050 0.042 0.000 0.863 56 N CB -0.432 38.062 38.487 0.013 0.000 0.983 56 N HN 0.327 nan 8.380 nan 0.000 0.429 57 G N -2.029 106.785 108.800 0.023 0.000 3.519 57 G HA2 0.019 3.979 3.960 -0.000 0.000 0.269 57 G HA3 0.019 3.979 3.960 -0.000 0.000 0.269 57 G C -0.226 174.658 174.900 -0.028 0.000 1.028 57 G CA -0.124 44.989 45.100 0.021 0.000 0.809 57 G HN 0.318 nan 8.290 nan 0.000 0.521 58 H N -0.337 118.606 119.070 -0.212 0.000 2.490 58 H HA 0.533 5.089 4.556 -0.000 0.000 0.230 58 H C -1.324 173.749 175.328 -0.425 0.000 1.417 58 H CA -0.612 55.038 56.048 -0.663 0.000 1.449 58 H CB -0.135 29.231 29.762 -0.661 0.000 1.649 58 H HN 0.039 nan 8.280 nan 0.000 0.519 59 F N 1.293 121.301 119.950 0.096 0.000 2.620 59 F HA 0.503 5.030 4.527 -0.000 0.000 0.320 59 F C -2.188 173.663 175.800 0.085 0.000 1.069 59 F CA -2.879 55.129 58.000 0.014 0.000 0.953 59 F CB 1.013 39.960 39.000 -0.089 0.000 1.322 59 F HN 0.155 nan 8.300 nan 0.000 0.479 60 P HA 0.022 nan 4.420 nan 0.000 0.265 60 P C -0.236 177.169 177.300 0.175 0.000 1.193 60 P CA 0.468 63.684 63.100 0.193 0.000 0.765 60 P CB 0.575 32.358 31.700 0.139 0.000 0.823 61 N N -0.202 118.595 118.700 0.162 0.000 2.936 61 N HA -0.204 4.536 4.740 -0.000 0.000 0.236 61 N C 0.077 175.657 175.510 0.117 0.000 0.930 61 N CA 1.446 54.562 53.050 0.111 0.000 0.966 61 N CB -1.125 37.403 38.487 0.068 0.000 1.090 61 N HN 0.609 nan 8.380 nan 0.000 0.592 62 K N 0.621 121.133 120.400 0.187 0.000 2.865 62 K HA 0.201 4.521 4.320 -0.000 0.000 0.215 62 K C -2.868 173.908 176.600 0.293 0.000 1.120 62 K CA -1.098 55.309 56.287 0.199 0.000 1.037 62 K CB 1.509 34.110 32.500 0.169 0.000 1.233 62 K HN -0.172 nan 8.250 nan 0.000 0.577 63 P HA 0.090 nan 4.420 nan 0.000 0.269 63 P C -0.663 176.827 177.300 0.317 0.000 1.252 63 P CA 0.190 63.423 63.100 0.221 0.000 0.780 63 P CB 0.399 31.976 31.700 -0.206 0.000 0.829 64 I N 4.777 125.680 120.570 0.555 0.000 2.439 64 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 64 I C 0.287 176.761 176.117 0.594 0.000 1.021 64 I CA -1.183 60.429 61.300 0.521 0.000 1.091 64 I CB 1.392 39.648 38.000 0.428 0.000 1.242 64 I HN 0.157 nan 8.210 nan 0.000 0.439 65 F N 9.260 129.447 119.950 0.395 0.000 2.557 65 F HA 0.235 4.762 4.527 0.000 0.000 0.384 65 F C -1.880 173.847 175.800 -0.120 0.000 1.057 65 F CA -1.849 56.187 58.000 0.061 0.000 1.169 65 F CB 0.237 39.312 39.000 0.125 0.000 1.070 65 F HN 0.260 nan 8.300 nan 0.000 0.554 66 P HA -0.002 nan 4.420 nan 0.000 0.261 66 P C 0.673 177.624 177.300 -0.581 0.000 1.173 66 P CA 0.674 63.223 63.100 -0.919 0.000 0.760 66 P CB 0.661 31.686 31.700 -1.124 0.000 0.783 67 G N 2.688 111.196 108.800 -0.487 0.000 2.418 67 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 67 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 67 G C 1.305 176.115 174.900 -0.150 0.000 1.158 67 G CA 0.991 45.740 45.100 -0.584 0.000 0.771 67 G HN 0.505 nan 8.290 nan 0.000 0.545 68 V N -1.023 118.773 119.914 -0.197 0.000 2.759 68 V HA 0.074 4.194 4.120 -0.000 0.000 0.256 68 V C 2.470 178.516 176.094 -0.079 0.000 1.080 68 V CA 1.172 63.434 62.300 -0.063 0.000 1.101 68 V CB -0.424 31.324 31.823 -0.125 0.000 0.698 68 V HN 0.330 nan 8.190 nan 0.000 0.477 69 L N -0.720 120.371 121.223 -0.220 0.000 2.341 69 L HA 0.156 4.496 4.340 -0.000 0.000 0.214 69 L C 2.471 179.411 176.870 0.116 0.000 1.115 69 L CA 0.922 55.645 54.840 -0.195 0.000 0.820 69 L CB -0.239 41.450 42.059 -0.616 0.000 0.944 69 L HN 0.291 nan 8.230 nan 0.000 0.452 70 I N -0.804 119.908 120.570 0.237 0.000 2.286 70 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 70 I C 2.420 178.752 176.117 0.360 0.000 1.104 70 I CA 0.799 62.387 61.300 0.481 0.000 1.397 70 I CB -0.164 38.139 38.000 0.504 0.000 1.072 70 I HN 0.001 nan 8.210 nan 0.000 0.417 71 V N 0.916 120.999 119.914 0.281 0.000 2.407 71 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 71 V C 2.528 178.755 176.094 0.222 0.000 1.055 71 V CA 2.061 64.499 62.300 0.230 0.000 1.049 71 V CB -0.617 31.319 31.823 0.188 0.000 0.662 71 V HN 0.416 nan 8.190 nan 0.000 0.455 72 E N 1.225 121.533 120.200 0.180 0.000 2.077 72 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 72 E C 2.202 178.793 176.600 -0.015 0.000 0.989 72 E CA 1.676 58.179 56.400 0.173 0.000 0.800 72 E CB -0.808 28.952 29.700 0.100 0.000 0.746 72 E HN 0.458 nan 8.360 nan 0.000 0.452 73 G N -0.023 108.738 108.800 -0.065 0.000 2.422 73 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 73 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 73 G C 1.576 175.883 174.900 -0.989 0.000 1.140 73 G CA 0.919 45.741 45.100 -0.462 0.000 0.775 73 G HN 0.261 nan 8.290 nan 0.000 0.545 74 M N 0.663 119.952 119.600 -0.517 0.000 2.200 74 M HA 0.115 4.595 4.480 -0.000 0.000 0.265 74 M C 3.016 179.187 176.300 -0.216 0.000 1.066 74 M CA 1.170 56.275 55.300 -0.326 0.000 1.127 74 M CB -0.093 32.523 32.600 0.027 0.000 1.379 74 M HN 0.281 nan 8.290 nan 0.000 0.420 75 A N 0.145 122.880 122.820 -0.142 0.000 1.898 75 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 75 A C 2.002 179.428 177.584 -0.264 0.000 1.181 75 A CA 1.487 53.399 52.037 -0.208 0.000 0.620 75 A CB -0.646 18.156 19.000 -0.330 0.000 0.819 75 A HN 0.533 nan 8.150 nan 0.000 0.442 76 Q N -0.386 119.225 119.800 -0.314 0.000 2.167 76 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 76 Q C 2.409 178.265 176.000 -0.240 0.000 0.970 76 Q CA 1.508 57.100 55.803 -0.351 0.000 0.855 76 Q CB -0.140 28.302 28.738 -0.493 0.000 0.911 76 Q HN 0.649 nan 8.270 nan 0.000 0.438 77 S N 0.232 115.761 115.700 -0.285 0.000 2.356 77 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 77 S C 1.930 176.476 174.600 -0.090 0.000 1.032 77 S CA 1.186 59.274 58.200 -0.187 0.000 1.005 77 S CB -0.566 62.510 63.200 -0.206 0.000 0.867 77 S HN 0.643 nan 8.310 nan 0.000 0.449 78 G N 1.109 109.842 108.800 -0.111 0.000 2.418 78 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.217 78 G C 1.442 176.243 174.900 -0.164 0.000 1.158 78 G CA 0.955 45.999 45.100 -0.093 0.000 0.771 78 G HN 0.562 nan 8.290 nan 0.000 0.545 79 G N 0.314 109.022 108.800 -0.153 0.000 2.418 79 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.217 79 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.217 79 G C 1.611 176.440 174.900 -0.119 0.000 1.158 79 G CA 0.882 45.890 45.100 -0.153 0.000 0.771 79 G HN 0.354 nan 8.290 nan 0.000 0.545 80 F N 0.744 120.581 119.950 -0.188 0.000 2.146 80 F HA 0.033 4.560 4.527 -0.000 0.000 0.298 80 F C 2.277 177.966 175.800 -0.185 0.000 1.096 80 F CA 1.184 59.088 58.000 -0.160 0.000 1.275 80 F CB -0.184 38.709 39.000 -0.179 0.000 1.008 80 F HN 0.119 nan 8.300 nan 0.000 0.480 81 L N 0.555 121.792 121.223 0.022 0.000 2.056 81 L HA -0.000 4.340 4.340 -0.000 0.000 0.207 81 L C 2.384 178.961 176.870 -0.489 0.000 1.078 81 L CA 2.009 56.780 54.840 -0.115 0.000 0.749 81 L CB -1.403 40.606 42.059 -0.083 0.000 0.901 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 A N -0.704 121.649 122.820 -0.778 0.000 1.845 82 A HA -0.262 4.058 4.320 -0.000 0.000 0.215 82 A C 2.297 179.374 177.584 -0.845 0.000 1.195 82 A CA 1.939 53.049 52.037 -1.545 0.000 0.616 82 A CB -1.329 16.760 19.000 -1.518 0.000 0.832 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 F N 1.845 121.485 119.950 -0.517 0.000 2.069 83 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 83 F C 2.832 178.509 175.800 -0.206 0.000 1.113 83 F CA 2.806 60.667 58.000 -0.231 0.000 1.214 83 F CB -0.586 38.272 39.000 -0.237 0.000 0.978 83 F HN 0.354 nan 8.300 nan 0.000 0.474 84 T N -2.950 111.506 114.554 -0.162 0.000 2.881 84 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 84 T C 2.036 176.643 174.700 -0.155 0.000 1.068 84 T CA 1.393 63.418 62.100 -0.126 0.000 1.131 84 T CB -0.725 68.039 68.868 -0.174 0.000 0.871 84 T HN 0.240 nan 8.240 nan 0.000 0.479 85 S N 0.843 116.396 115.700 -0.246 0.000 2.428 85 S HA 0.172 4.642 4.470 -0.000 0.000 0.230 85 S C 1.752 176.232 174.600 -0.201 0.000 1.014 85 S CA 0.326 58.427 58.200 -0.166 0.000 0.957 85 S CB -0.210 62.906 63.200 -0.141 0.000 0.784 85 S HN 0.260 nan 8.310 nan 0.000 0.499 86 L N -0.632 120.349 121.223 -0.404 0.000 2.130 86 L HA 0.189 4.529 4.340 -0.000 0.000 0.200 86 L C 1.352 177.779 176.870 -0.738 0.000 1.075 86 L CA 1.333 55.765 54.840 -0.680 0.000 0.768 86 L CB -1.103 40.209 42.059 -1.245 0.000 0.933 86 L HN 0.499 nan 8.230 nan 0.000 0.451 87 W N -0.031 120.992 121.300 -0.461 0.000 2.862 87 W HA 0.442 5.102 4.660 0.000 0.000 0.376 87 W C 1.058 177.466 176.519 -0.185 0.000 1.028 87 W CA 0.463 57.597 57.345 -0.351 0.000 1.757 87 W CB -0.167 28.983 29.460 -0.517 0.000 1.128 87 W HN 0.232 nan 8.180 nan 0.000 0.566 88 G N 1.969 110.784 108.800 0.025 0.000 2.697 88 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.240 88 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.240 88 G C -0.828 174.203 174.900 0.219 0.000 1.346 88 G CA -0.448 44.725 45.100 0.122 0.000 0.887 88 G HN 0.096 nan 8.290 nan 0.000 0.569 89 F N 2.622 122.644 119.950 0.121 0.000 2.600 89 F HA 0.472 4.999 4.527 -0.000 0.000 0.345 89 F C 0.390 176.279 175.800 0.148 0.000 1.271 89 F CA -0.201 57.871 58.000 0.121 0.000 1.138 89 F CB 0.275 39.369 39.000 0.157 0.000 1.449 89 F HN 0.342 nan 8.300 nan 0.000 0.645 90 D N 7.425 127.769 120.400 -0.094 0.000 2.408 90 D HA 0.250 4.890 4.640 -0.000 0.000 0.261 90 D C -2.088 174.056 176.300 -0.261 0.000 1.190 90 D CA -1.944 51.998 54.000 -0.096 0.000 0.910 90 D CB 1.796 42.640 40.800 0.074 0.000 1.097 90 D HN 0.178 nan 8.370 nan 0.000 0.522 91 P HA -0.146 nan 4.420 nan 0.000 0.214 91 P C 1.225 178.361 177.300 -0.274 0.000 1.163 91 P CA 0.941 63.798 63.100 -0.405 0.000 0.889 91 P CB 0.534 32.059 31.700 -0.291 0.000 0.790 92 E N -0.701 119.391 120.200 -0.179 0.000 2.130 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 92 E C 2.094 178.590 176.600 -0.172 0.000 0.998 92 E CA 1.079 57.393 56.400 -0.143 0.000 0.806 92 E CB -0.758 28.886 29.700 -0.093 0.000 0.738 92 E HN 0.357 nan 8.360 nan 0.000 0.459 93 I N 0.347 120.803 120.570 -0.189 0.000 2.406 93 I HA -0.147 4.023 4.170 -0.000 0.000 0.249 93 I C 2.298 178.252 176.117 -0.272 0.000 1.122 93 I CA 0.778 61.922 61.300 -0.259 0.000 1.431 93 I CB -0.186 37.593 38.000 -0.368 0.000 1.087 93 I HN -0.026 nan 8.210 nan 0.000 0.424 94 A N 1.628 124.247 122.820 -0.336 0.000 2.014 94 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 94 A C 2.261 179.592 177.584 -0.422 0.000 1.163 94 A CA 1.397 53.038 52.037 -0.659 0.000 0.652 94 A CB -0.520 17.649 19.000 -1.384 0.000 0.808 94 A HN 0.517 nan 8.150 nan 0.000 0.449 95 K N 0.071 120.286 120.400 -0.308 0.000 2.360 95 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 95 K C 1.014 177.509 176.600 -0.174 0.000 1.046 95 K CA 1.775 57.930 56.287 -0.220 0.000 0.945 95 K CB -0.596 31.802 32.500 -0.169 0.000 0.750 95 K HN 0.433 nan 8.250 nan 0.000 0.464 96 T N -1.617 112.835 114.554 -0.170 0.000 3.134 96 T HA 0.252 4.602 4.350 -0.000 0.000 0.260 96 T C -0.003 174.630 174.700 -0.112 0.000 1.027 96 T CA -0.798 61.227 62.100 -0.126 0.000 0.913 96 T CB 0.214 69.018 68.868 -0.106 0.000 1.046 96 T HN -0.051 nan 8.240 nan 0.000 0.553 97 K N 1.197 121.515 120.400 -0.136 0.000 2.118 97 K HA 0.677 4.997 4.320 -0.000 0.000 0.254 97 K C -0.321 176.217 176.600 -0.104 0.000 0.961 97 K CA -0.756 55.482 56.287 -0.082 0.000 0.876 97 K CB 2.015 34.494 32.500 -0.035 0.000 1.077 97 K HN 0.252 nan 8.250 nan 0.000 0.440 98 I N 0.457 120.982 120.570 -0.074 0.000 3.108 98 I HA 0.402 4.572 4.170 -0.000 0.000 0.312 98 I C -0.769 175.265 176.117 -0.140 0.000 1.095 98 I CA -1.400 59.792 61.300 -0.180 0.000 1.000 98 I CB 2.443 40.287 38.000 -0.260 0.000 1.229 98 I HN 0.058 nan 8.210 nan 0.000 0.454 99 V N 3.103 122.863 119.914 -0.256 0.000 2.525 99 V HA 0.372 4.492 4.120 -0.000 0.000 0.299 99 V C -1.355 174.611 176.094 -0.214 0.000 1.034 99 V CA -0.584 61.637 62.300 -0.131 0.000 0.863 99 V CB 1.545 33.343 31.823 -0.041 0.000 0.999 99 V HN 0.404 nan 8.190 nan 0.000 0.423 100 Y N 3.564 123.869 120.300 0.009 0.000 2.360 100 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 100 Y C -0.023 175.911 175.900 0.055 0.000 1.039 100 Y CA -0.663 57.468 58.100 0.052 0.000 1.109 100 Y CB 1.528 40.026 38.460 0.064 0.000 1.201 100 Y HN 0.533 nan 8.280 nan 0.000 0.458 101 F N 3.065 123.134 119.950 0.198 0.000 2.429 101 F HA 0.187 4.714 4.527 -0.000 0.000 0.348 101 F C 0.881 176.763 175.800 0.137 0.000 1.109 101 F CA 0.269 58.352 58.000 0.137 0.000 1.232 101 F CB 0.908 39.966 39.000 0.097 0.000 1.157 101 F HN 0.602 nan 8.300 nan 0.000 0.564 102 M N 0.850 120.668 119.600 0.362 0.000 2.925 102 M HA 0.121 4.601 4.480 -0.000 0.000 0.249 102 M C -0.018 176.406 176.300 0.208 0.000 1.439 102 M CA 0.503 55.940 55.300 0.227 0.000 1.217 102 M CB 0.641 33.334 32.600 0.156 0.000 1.245 102 M HN 0.648 nan 8.290 nan 0.000 0.552 103 T N -1.064 113.642 114.554 0.254 0.000 2.853 103 T HA 0.707 5.057 4.350 -0.000 0.000 0.311 103 T C -0.970 173.859 174.700 0.214 0.000 1.307 103 T CA -0.795 61.411 62.100 0.177 0.000 1.019 103 T CB 2.230 71.167 68.868 0.116 0.000 1.264 103 T HN 0.090 nan 8.240 nan 0.000 0.497 104 I N 1.365 122.000 120.570 0.109 0.000 2.548 104 I HA 0.502 4.672 4.170 -0.000 0.000 0.287 104 I C -1.433 174.714 176.117 0.050 0.000 1.103 104 I CA -0.627 60.726 61.300 0.089 0.000 1.049 104 I CB 2.152 40.141 38.000 -0.019 0.000 1.232 104 I HN 0.752 nan 8.210 nan 0.000 0.429 105 D N 4.527 124.959 120.400 0.053 0.000 2.559 105 D HA 0.426 5.066 4.640 -0.000 0.000 0.250 105 D C -0.822 175.484 176.300 0.011 0.000 1.135 105 D CA -0.657 53.360 54.000 0.029 0.000 0.955 105 D CB 1.157 41.977 40.800 0.034 0.000 1.442 105 D HN 0.175 nan 8.370 nan 0.000 0.471 106 K N -0.293 120.107 120.400 -0.001 0.000 3.356 106 K HA -0.118 4.202 4.320 -0.000 0.000 0.270 106 K C -0.541 176.026 176.600 -0.055 0.000 0.901 106 K CA 0.288 56.564 56.287 -0.018 0.000 0.688 106 K CB -1.679 30.817 32.500 -0.006 0.000 1.460 106 K HN 0.316 nan 8.250 nan 0.000 0.458 107 V N -1.884 117.975 119.914 -0.092 0.000 2.567 107 V HA 0.673 4.793 4.120 -0.000 0.000 0.289 107 V C 0.133 176.040 176.094 -0.312 0.000 1.049 107 V CA -0.480 61.691 62.300 -0.215 0.000 0.969 107 V CB 1.920 33.588 31.823 -0.258 0.000 0.995 107 V HN 0.361 nan 8.190 nan 0.000 0.471 108 K N 4.340 124.477 120.400 -0.438 0.000 2.553 108 K HA 0.532 4.852 4.320 -0.000 0.000 0.250 108 K C -1.916 174.422 176.600 -0.436 0.000 0.953 108 K CA -0.577 55.501 56.287 -0.347 0.000 0.800 108 K CB 1.696 34.118 32.500 -0.128 0.000 1.243 108 K HN 0.705 nan 8.250 nan 0.000 0.435 109 F N 3.458 123.447 119.950 0.064 0.000 2.415 109 F HA 0.464 4.991 4.527 -0.000 0.000 0.348 109 F C 1.333 177.174 175.800 0.068 0.000 1.119 109 F CA -0.601 57.444 58.000 0.076 0.000 1.069 109 F CB 1.593 40.644 39.000 0.086 0.000 1.124 109 F HN 0.481 nan 8.300 nan 0.000 0.472 110 R N 2.116 122.742 120.500 0.210 0.000 2.257 110 R HA 0.433 4.773 4.340 -0.000 0.000 0.195 110 R C -0.356 176.025 176.300 0.134 0.000 0.921 110 R CA 0.295 56.478 56.100 0.138 0.000 1.069 110 R CB 0.785 31.137 30.300 0.087 0.000 1.115 110 R HN 0.486 nan 8.270 nan 0.000 0.571 111 I N 2.835 123.498 120.570 0.155 0.000 2.571 111 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 111 I C -2.447 173.763 176.117 0.155 0.000 1.115 111 I CA -2.564 58.813 61.300 0.129 0.000 1.045 111 I CB 2.623 40.682 38.000 0.098 0.000 1.238 111 I HN -0.154 nan 8.210 nan 0.000 0.424 112 P HA 0.063 nan 4.420 nan 0.000 0.266 112 P C -0.612 176.790 177.300 0.169 0.000 1.195 112 P CA -0.033 63.165 63.100 0.163 0.000 0.768 112 P CB 1.064 32.855 31.700 0.151 0.000 0.838 113 V N 3.789 123.833 119.914 0.217 0.000 2.407 113 V HA 0.412 4.532 4.120 -0.000 0.000 0.278 113 V C 0.970 177.221 176.094 0.262 0.000 1.037 113 V CA -0.022 62.406 62.300 0.212 0.000 0.900 113 V CB 1.120 33.090 31.823 0.245 0.000 0.983 113 V HN 0.851 nan 8.190 nan 0.000 0.459 114 T N 3.372 118.031 114.554 0.175 0.000 2.907 114 T HA 0.642 4.992 4.350 -0.000 0.000 0.290 114 T C -3.078 171.667 174.700 0.075 0.000 1.066 114 T CA -2.670 59.520 62.100 0.149 0.000 1.012 114 T CB 2.077 70.994 68.868 0.082 0.000 1.184 114 T HN 0.326 nan 8.240 nan 0.000 0.522 115 P HA 0.286 nan 4.420 nan 0.000 0.264 115 P C 1.087 178.386 177.300 -0.002 0.000 1.183 115 P CA 1.633 64.708 63.100 -0.041 0.000 0.763 115 P CB 0.112 31.737 31.700 -0.125 0.000 0.807 116 G N 1.711 110.520 108.800 0.015 0.000 2.213 116 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.236 116 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.236 116 G C -0.059 174.836 174.900 -0.008 0.000 0.991 116 G CA -0.350 44.752 45.100 0.004 0.000 0.629 116 G HN 0.494 nan 8.290 nan 0.000 0.517 117 D N 0.119 120.514 120.400 -0.009 0.000 2.304 117 D HA 0.493 5.133 4.640 -0.000 0.000 0.247 117 D C 0.674 176.938 176.300 -0.059 0.000 1.089 117 D CA -0.207 53.776 54.000 -0.029 0.000 0.910 117 D CB 0.958 41.748 40.800 -0.017 0.000 1.199 117 D HN 0.374 nan 8.370 nan 0.000 0.426 118 R N 2.654 123.105 120.500 -0.082 0.000 2.278 118 R HA 0.254 4.594 4.340 -0.000 0.000 0.322 118 R C -0.927 175.290 176.300 -0.138 0.000 1.058 118 R CA -0.778 55.252 56.100 -0.117 0.000 0.991 118 R CB 0.016 30.197 30.300 -0.199 0.000 1.140 118 R HN 0.189 nan 8.270 nan 0.000 0.518 119 L N 3.927 125.049 121.223 -0.167 0.000 2.407 119 L HA 0.186 4.526 4.340 -0.000 0.000 0.282 119 L C -0.291 176.340 176.870 -0.400 0.000 1.110 119 L CA 0.609 55.287 54.840 -0.270 0.000 0.863 119 L CB 0.773 42.616 42.059 -0.359 0.000 1.207 119 L HN 0.607 nan 8.230 nan 0.000 0.454 120 E N 4.510 124.548 120.200 -0.271 0.000 2.134 120 E HA 0.216 4.566 4.350 -0.000 0.000 0.278 120 E C -1.393 175.095 176.600 -0.185 0.000 0.959 120 E CA -0.627 55.645 56.400 -0.214 0.000 0.783 120 E CB 0.587 30.258 29.700 -0.049 0.000 1.095 120 E HN 0.558 nan 8.360 nan 0.000 0.399 121 Y N 2.859 123.164 120.300 0.008 0.000 2.308 121 Y HA 0.255 4.805 4.550 -0.000 0.000 0.329 121 Y C 0.240 176.054 175.900 -0.143 0.000 1.111 121 Y CA -0.612 57.495 58.100 0.012 0.000 1.179 121 Y CB 1.062 39.522 38.460 -0.000 0.000 1.201 121 Y HN 0.423 nan 8.280 nan 0.000 0.483 122 H N 4.782 123.970 119.070 0.197 0.000 2.970 122 H HA 0.319 4.875 4.556 0.000 0.000 0.315 122 H C -1.221 174.175 175.328 0.113 0.000 0.992 122 H CA -0.548 55.575 56.048 0.124 0.000 1.363 122 H CB 1.214 31.027 29.762 0.086 0.000 1.532 122 H HN 0.379 nan 8.280 nan 0.000 0.514 123 L N 2.628 123.952 121.223 0.169 0.000 2.346 123 L HA 0.434 4.774 4.340 -0.000 0.000 0.274 123 L C 0.307 177.252 176.870 0.125 0.000 1.007 123 L CA -0.512 54.408 54.840 0.133 0.000 0.818 123 L CB 2.188 44.301 42.059 0.090 0.000 1.284 123 L HN 0.597 nan 8.230 nan 0.000 0.424 124 E N 1.063 121.337 120.200 0.123 0.000 2.266 124 E HA 0.466 4.816 4.350 -0.000 0.000 0.268 124 E C -1.101 175.580 176.600 0.136 0.000 0.879 124 E CA -0.815 55.658 56.400 0.121 0.000 0.762 124 E CB 3.094 32.856 29.700 0.104 0.000 1.199 124 E HN 0.204 nan 8.360 nan 0.000 0.422 125 V N 4.271 124.282 119.914 0.162 0.000 2.470 125 V HA 0.036 4.156 4.120 -0.000 0.000 0.276 125 V C 0.968 177.142 176.094 0.133 0.000 1.040 125 V CA 0.269 62.690 62.300 0.202 0.000 1.008 125 V CB 0.453 32.442 31.823 0.277 0.000 0.990 125 V HN 0.698 nan 8.190 nan 0.000 0.477 126 L N 3.559 124.847 121.223 0.109 0.000 2.513 126 L HA 0.378 4.718 4.340 -0.000 0.000 0.222 126 L C 0.779 177.662 176.870 0.022 0.000 1.096 126 L CA 0.447 55.324 54.840 0.061 0.000 0.857 126 L CB 0.067 42.160 42.059 0.056 0.000 1.026 126 L HN 0.674 nan 8.230 nan 0.000 0.469 127 K N 0.054 120.463 120.400 0.015 0.000 2.768 127 K HA 0.261 4.581 4.320 -0.000 0.000 0.283 127 K C -1.837 174.679 176.600 -0.140 0.000 1.078 127 K CA -0.627 55.607 56.287 -0.088 0.000 0.920 127 K CB 1.131 33.581 32.500 -0.085 0.000 1.390 127 K HN 0.168 nan 8.250 nan 0.000 0.389 128 H N 1.135 119.965 119.070 -0.399 0.000 3.123 128 H HA 0.538 5.094 4.556 0.000 0.000 0.346 128 H C -2.013 172.950 175.328 -0.608 0.000 1.138 128 H CA -0.910 54.694 56.048 -0.740 0.000 1.273 128 H CB 1.810 30.601 29.762 -1.619 0.000 1.926 128 H HN 0.470 nan 8.280 nan 0.000 0.524 129 K N 3.426 123.538 120.400 -0.480 0.000 2.615 129 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 129 K C 0.500 176.996 176.600 -0.173 0.000 0.977 129 K CA 0.190 56.281 56.287 -0.325 0.000 0.833 129 K CB 1.453 33.808 32.500 -0.242 0.000 1.208 129 K HN 1.197 nan 8.250 nan 0.000 0.443 130 G N 3.780 112.514 108.800 -0.109 0.000 2.596 130 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.304 130 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.304 130 G C 0.613 175.553 174.900 0.066 0.000 1.189 130 G CA 0.521 45.602 45.100 -0.032 0.000 0.986 130 G HN 0.539 nan 8.290 nan 0.000 0.548 131 M N 0.705 120.373 119.600 0.115 0.000 2.556 131 M HA 0.358 4.838 4.480 -0.000 0.000 0.245 131 M C 1.220 177.720 176.300 0.333 0.000 1.128 131 M CA 0.573 56.019 55.300 0.244 0.000 1.069 131 M CB -0.383 32.335 32.600 0.197 0.000 1.469 131 M HN 0.334 nan 8.290 nan 0.000 0.494 132 I N 0.244 120.918 120.570 0.173 0.000 2.304 132 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 132 I C -1.152 175.005 176.117 0.067 0.000 1.018 132 I CA -0.364 61.029 61.300 0.155 0.000 1.260 132 I CB 0.507 38.537 38.000 0.049 0.000 1.390 132 I HN 0.097 nan 8.210 nan 0.000 0.475 133 W N 5.162 126.488 121.300 0.044 0.000 2.587 133 W HA 0.469 5.129 4.660 0.000 0.000 0.324 133 W C -0.111 176.432 176.519 0.041 0.000 1.040 133 W CA -0.567 56.810 57.345 0.055 0.000 1.222 133 W CB 1.211 30.680 29.460 0.015 0.000 1.381 133 W HN 0.354 nan 8.180 nan 0.000 0.483 134 Q N 3.430 123.358 119.800 0.213 0.000 2.381 134 Q HA 0.531 4.871 4.340 -0.000 0.000 0.263 134 Q C -0.817 175.283 176.000 0.166 0.000 1.030 134 Q CA -0.479 55.414 55.803 0.150 0.000 0.772 134 Q CB 1.202 29.989 28.738 0.081 0.000 1.232 134 Q HN 0.512 nan 8.270 nan 0.000 0.476 135 V N 0.415 120.425 119.914 0.160 0.000 2.994 135 V HA 1.055 5.175 4.120 -0.000 0.000 0.318 135 V C -0.016 176.145 176.094 0.113 0.000 1.085 135 V CA -0.381 62.006 62.300 0.145 0.000 0.998 135 V CB 1.719 33.622 31.823 0.132 0.000 1.063 135 V HN 0.697 nan 8.190 nan 0.000 0.447 136 G N -0.655 108.208 108.800 0.105 0.000 2.696 136 G HA2 0.900 4.860 3.960 -0.000 0.000 0.295 136 G HA3 0.900 4.860 3.960 -0.000 0.000 0.295 136 G C -0.432 174.527 174.900 0.097 0.000 1.398 136 G CA -0.066 45.089 45.100 0.091 0.000 0.920 136 G HN 1.734 nan 8.290 nan 0.000 0.492 137 G N -0.951 107.904 108.800 0.093 0.000 2.404 137 G HA2 0.732 4.692 3.960 -0.000 0.000 0.253 137 G HA3 0.732 4.692 3.960 -0.000 0.000 0.253 137 G C -0.398 174.567 174.900 0.109 0.000 1.253 137 G CA 1.006 46.172 45.100 0.111 0.000 0.917 137 G HN 1.822 nan 8.290 nan 0.000 0.480 138 T N -2.533 112.113 114.554 0.152 0.000 2.838 138 T HA 0.894 5.244 4.350 -0.000 0.000 0.292 138 T C -0.513 174.325 174.700 0.230 0.000 1.113 138 T CA 0.232 62.416 62.100 0.140 0.000 1.008 138 T CB 1.746 70.652 68.868 0.064 0.000 1.259 138 T HN 2.223 nan 8.240 nan 0.000 0.520 139 A N 0.921 123.857 122.820 0.193 0.000 2.343 139 A HA 0.756 5.076 4.320 -0.000 0.000 0.316 139 A C -0.601 177.060 177.584 0.128 0.000 1.104 139 A CA -0.759 51.397 52.037 0.198 0.000 0.768 139 A CB 1.226 20.362 19.000 0.227 0.000 1.213 139 A HN 0.803 nan 8.150 nan 0.000 0.456 140 Q N 0.562 120.427 119.800 0.107 0.000 2.394 140 Q HA 0.675 5.014 4.340 -0.000 0.000 0.273 140 Q C -1.437 174.574 176.000 0.018 0.000 1.089 140 Q CA -0.881 54.961 55.803 0.064 0.000 0.812 140 Q CB 3.008 31.788 28.738 0.069 0.000 1.353 140 Q HN 0.504 nan 8.270 nan 0.000 0.438 141 V N 1.909 121.829 119.914 0.010 0.000 2.525 141 V HA 0.177 4.297 4.120 -0.000 0.000 0.299 141 V C -0.404 175.683 176.094 -0.012 0.000 1.034 141 V CA -0.551 61.741 62.300 -0.012 0.000 0.863 141 V CB 1.651 33.474 31.823 0.000 0.000 0.999 141 V HN 0.946 nan 8.190 nan 0.000 0.423 142 D N 4.148 124.530 120.400 -0.029 0.000 2.689 142 D HA -0.174 4.466 4.640 -0.000 0.000 0.237 142 D C 1.308 177.599 176.300 -0.016 0.000 1.148 142 D CA 2.017 56.001 54.000 -0.026 0.000 0.656 142 D CB -1.069 39.720 40.800 -0.019 0.000 1.050 142 D HN 1.627 nan 8.370 nan 0.000 0.426 143 G N -0.481 108.312 108.800 -0.012 0.000 2.189 143 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 143 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 143 G C 0.437 175.326 174.900 -0.018 0.000 0.975 143 G CA 1.013 46.106 45.100 -0.013 0.000 0.644 143 G HN 0.647 nan 8.290 nan 0.000 0.537 144 K N -0.268 120.128 120.400 -0.008 0.000 2.156 144 K HA 0.641 4.961 4.320 -0.000 0.000 0.254 144 K C 0.204 176.808 176.600 0.007 0.000 0.950 144 K CA -0.827 55.458 56.287 -0.002 0.000 0.849 144 K CB 2.545 35.049 32.500 0.008 0.000 1.100 144 K HN 0.015 nan 8.250 nan 0.000 0.434 145 V N 3.762 123.679 119.914 0.006 0.000 2.455 145 V HA -0.003 4.117 4.120 -0.000 0.000 0.273 145 V C 0.990 177.114 176.094 0.050 0.000 1.045 145 V CA -0.038 62.274 62.300 0.020 0.000 0.976 145 V CB 0.944 32.771 31.823 0.005 0.000 0.993 145 V HN 0.758 nan 8.190 nan 0.000 0.475 146 V N 2.090 122.051 119.914 0.079 0.000 3.621 146 V HA 0.756 4.876 4.120 -0.000 0.000 0.263 146 V C 0.586 176.775 176.094 0.159 0.000 1.272 146 V CA 0.719 63.091 62.300 0.121 0.000 1.080 146 V CB 0.105 32.010 31.823 0.137 0.000 0.816 146 V HN 0.913 nan 8.190 nan 0.000 0.451 147 A N -0.144 122.748 122.820 0.120 0.000 2.604 147 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 147 A C -1.214 176.377 177.584 0.012 0.000 1.067 147 A CA -0.670 51.404 52.037 0.062 0.000 0.683 147 A CB 1.515 20.615 19.000 0.167 0.000 1.281 147 A HN 0.416 nan 8.150 nan 0.000 0.407 148 E N -0.288 119.863 120.200 -0.082 0.000 2.317 148 E HA 0.755 5.105 4.350 -0.000 0.000 0.270 148 E C -0.619 175.933 176.600 -0.080 0.000 0.885 148 E CA -0.753 55.619 56.400 -0.046 0.000 0.760 148 E CB 2.488 32.160 29.700 -0.047 0.000 1.227 148 E HN 1.359 nan 8.360 nan 0.000 0.434 149 A N 2.078 124.892 122.820 -0.009 0.000 2.594 149 A HA 0.515 4.835 4.320 -0.000 0.000 0.296 149 A C -1.623 175.992 177.584 0.051 0.000 1.061 149 A CA -0.690 51.350 52.037 0.006 0.000 0.689 149 A CB 1.846 20.866 19.000 0.032 0.000 1.280 149 A HN 0.616 nan 8.150 nan 0.000 0.406 150 E N 0.763 120.998 120.200 0.058 0.000 2.234 150 E HA 0.678 5.028 4.350 -0.000 0.000 0.266 150 E C -1.647 175.022 176.600 0.115 0.000 0.877 150 E CA -0.665 55.782 56.400 0.078 0.000 0.758 150 E CB 1.525 31.259 29.700 0.057 0.000 1.170 150 E HN 1.068 nan 8.360 nan 0.000 0.415 151 L N 1.286 122.593 121.223 0.141 0.000 2.518 151 L HA 0.649 4.989 4.340 -0.000 0.000 0.257 151 L C -1.551 175.416 176.870 0.162 0.000 0.980 151 L CA -0.870 54.093 54.840 0.204 0.000 0.837 151 L CB 1.907 44.168 42.059 0.336 0.000 1.410 151 L HN 0.377 nan 8.230 nan 0.000 0.410 152 K N 1.786 122.295 120.400 0.181 0.000 2.413 152 K HA 0.922 5.242 4.320 -0.000 0.000 0.257 152 K C -1.278 175.395 176.600 0.121 0.000 0.946 152 K CA -0.336 56.036 56.287 0.142 0.000 0.823 152 K CB 1.799 34.375 32.500 0.127 0.000 1.109 152 K HN 1.059 nan 8.250 nan 0.000 0.427 153 A N 4.164 127.030 122.820 0.076 0.000 2.430 153 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 153 A C -1.375 176.285 177.584 0.127 0.000 1.124 153 A CA -0.952 51.093 52.037 0.013 0.000 0.766 153 A CB 1.591 20.482 19.000 -0.183 0.000 1.328 153 A HN 0.812 nan 8.150 nan 0.000 0.424 154 M N 2.037 121.723 119.600 0.144 0.000 2.259 154 M HA 0.588 5.068 4.480 -0.000 0.000 0.304 154 M C -1.827 174.599 176.300 0.210 0.000 1.019 154 M CA -0.505 54.913 55.300 0.197 0.000 0.922 154 M CB 0.969 33.679 32.600 0.183 0.000 1.600 154 M HN 0.614 nan 8.290 nan 0.000 0.433 155 I N 4.292 124.992 120.570 0.216 0.000 2.395 155 I HA 0.591 4.761 4.170 -0.000 0.000 0.289 155 I C -0.089 176.175 176.117 0.244 0.000 1.023 155 I CA -0.397 61.034 61.300 0.217 0.000 1.350 155 I CB 1.380 39.537 38.000 0.262 0.000 1.409 155 I HN 0.828 nan 8.210 nan 0.000 0.507 156 A N 5.062 128.019 122.820 0.228 0.000 2.475 156 A HA 0.560 4.880 4.320 -0.000 0.000 0.301 156 A C -0.765 176.908 177.584 0.149 0.000 1.059 156 A CA -0.643 51.524 52.037 0.216 0.000 0.710 156 A CB 1.619 20.795 19.000 0.293 0.000 1.288 156 A HN 0.636 nan 8.150 nan 0.000 0.408 157 E N 1.138 121.408 120.200 0.116 0.000 2.344 157 E HA 0.230 4.580 4.350 -0.000 0.000 0.270 157 E C 0.312 176.945 176.600 0.055 0.000 1.021 157 E CA 0.022 56.454 56.400 0.053 0.000 0.887 157 E CB 0.403 30.127 29.700 0.040 0.000 0.997 157 E HN 0.498 nan 8.360 nan 0.000 0.429 158 R N 3.496 124.006 120.500 0.016 0.000 2.401 158 R HA 0.100 4.440 4.340 -0.000 0.000 0.299 158 R C -0.138 176.172 176.300 0.017 0.000 1.064 158 R CA 0.198 56.308 56.100 0.016 0.000 1.000 158 R CB 0.270 30.554 30.300 -0.027 0.000 0.973 158 R HN 0.785 nan 8.270 nan 0.000 0.438 159 E N 0.000 120.220 120.200 0.034 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.413 56.400 0.022 0.000 0.976 159 E CB 0.000 29.715 29.700 0.025 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440