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 2wdv_1_L DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.516 175.510 0.011 0.000 1.280 11 N CA 0.000 53.035 53.050 -0.025 0.000 0.885 11 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 12 G N -0.495 108.319 108.800 0.023 0.000 2.408 12 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.215 12 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.215 12 G C 1.022 175.971 174.900 0.082 0.000 1.156 12 G CA 1.043 46.171 45.100 0.047 0.000 0.793 12 G HN 0.358 nan 8.290 nan 0.000 0.535 13 V N 0.423 120.376 119.914 0.066 0.000 2.343 13 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 13 V C 2.400 178.591 176.094 0.163 0.000 1.051 13 V CA 2.044 64.394 62.300 0.083 0.000 1.036 13 V CB -0.755 31.096 31.823 0.047 0.000 0.654 13 V HN 0.527 nan 8.190 nan 0.000 0.451 14 H N 0.017 119.105 119.070 0.030 0.000 2.321 14 H HA -0.191 4.365 4.556 -0.000 0.000 0.300 14 H C 2.252 177.591 175.328 0.018 0.000 1.087 14 H CA 2.087 58.145 56.048 0.016 0.000 1.319 14 H CB 0.098 29.847 29.762 -0.021 0.000 1.379 14 H HN 0.401 nan 8.280 nan 0.000 0.501 15 D N 0.136 120.555 120.400 0.031 0.000 2.092 15 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 15 D C 2.047 178.341 176.300 -0.011 0.000 0.994 15 D CA 0.908 54.877 54.000 -0.052 0.000 0.828 15 D CB -0.789 39.983 40.800 -0.046 0.000 0.963 15 D HN 0.292 nan 8.370 nan 0.000 0.450 16 F N 1.092 121.004 119.950 -0.064 0.000 2.091 16 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 16 F C 2.147 177.916 175.800 -0.052 0.000 1.103 16 F CA 1.405 59.379 58.000 -0.045 0.000 1.228 16 F CB -0.161 38.828 39.000 -0.019 0.000 0.984 16 F HN -0.052 nan 8.300 nan 0.000 0.477 17 I N -0.495 120.124 120.570 0.082 0.000 2.233 17 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 17 I C 2.396 178.442 176.117 -0.117 0.000 1.093 17 I CA 1.011 62.300 61.300 -0.018 0.000 1.380 17 I CB -0.623 37.395 38.000 0.031 0.000 1.067 17 I HN 0.183 nan 8.210 nan 0.000 0.413 18 L N 0.235 121.357 121.223 -0.169 0.000 1.989 18 L HA -0.233 4.106 4.340 -0.000 0.000 0.211 18 L C 2.697 179.509 176.870 -0.096 0.000 1.071 18 L CA 1.293 56.040 54.840 -0.156 0.000 0.749 18 L CB -0.707 41.224 42.059 -0.214 0.000 0.890 18 L HN 0.072 nan 8.230 nan 0.000 0.431 19 V N -0.023 119.804 119.914 -0.145 0.000 2.250 19 V HA -0.379 3.741 4.120 -0.000 0.000 0.250 19 V C 2.605 178.667 176.094 -0.053 0.000 1.060 19 V CA 2.185 64.387 62.300 -0.164 0.000 1.030 19 V CB -0.607 31.048 31.823 -0.280 0.000 0.643 19 V HN 0.420 nan 8.190 nan 0.000 0.445 20 R N -0.570 119.834 120.500 -0.161 0.000 2.148 20 R HA 0.028 4.368 4.340 -0.000 0.000 0.223 20 R C 2.304 178.584 176.300 -0.033 0.000 1.088 20 R CA 1.174 57.200 56.100 -0.124 0.000 0.985 20 R CB -0.475 29.665 30.300 -0.268 0.000 0.880 20 R HN 0.573 nan 8.270 nan 0.000 0.451 21 A N 0.429 123.232 122.820 -0.028 0.000 1.897 21 A HA -0.144 4.175 4.320 -0.000 0.000 0.215 21 A C 2.188 179.794 177.584 0.037 0.000 1.181 21 A CA 1.832 53.870 52.037 0.001 0.000 0.620 21 A CB -0.890 18.102 19.000 -0.014 0.000 0.821 21 A HN 0.450 nan 8.150 nan 0.000 0.443 22 T N -1.800 112.795 114.554 0.069 0.000 2.788 22 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 22 T C 1.948 176.693 174.700 0.076 0.000 1.044 22 T CA 1.591 63.751 62.100 0.101 0.000 1.139 22 T CB -0.615 68.358 68.868 0.175 0.000 0.867 22 T HN 0.545 nan 8.240 nan 0.000 0.454 23 A N 1.575 124.460 122.820 0.108 0.000 1.933 23 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 23 A C 2.390 179.994 177.584 0.033 0.000 1.175 23 A CA 1.367 53.421 52.037 0.028 0.000 0.628 23 A CB -0.861 18.198 19.000 0.099 0.000 0.814 23 A HN 0.606 nan 8.150 nan 0.000 0.444 24 I N -0.659 119.940 120.570 0.048 0.000 2.252 24 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 24 I C 2.338 178.509 176.117 0.091 0.000 1.102 24 I CA 1.013 62.349 61.300 0.060 0.000 1.385 24 I CB -0.317 37.712 38.000 0.048 0.000 1.064 24 I HN 0.155 nan 8.210 nan 0.000 0.414 25 V N 1.083 121.053 119.914 0.093 0.000 2.261 25 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 25 V C 2.393 178.603 176.094 0.193 0.000 1.047 25 V CA 1.714 64.101 62.300 0.145 0.000 1.015 25 V CB -0.474 31.417 31.823 0.113 0.000 0.642 25 V HN 0.363 nan 8.190 nan 0.000 0.446 26 L N -0.439 120.847 121.223 0.106 0.000 2.083 26 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 26 L C 2.623 179.567 176.870 0.124 0.000 1.083 26 L CA 1.854 56.748 54.840 0.090 0.000 0.752 26 L CB -0.966 41.077 42.059 -0.028 0.000 0.899 26 L HN 0.381 nan 8.230 nan 0.000 0.433 27 T N 0.442 115.053 114.554 0.096 0.000 2.684 27 T HA -0.179 4.170 4.350 -0.000 0.000 0.267 27 T C 1.965 176.747 174.700 0.137 0.000 1.036 27 T CA 1.305 63.462 62.100 0.096 0.000 1.148 27 T CB -0.261 68.652 68.868 0.075 0.000 0.863 27 T HN 0.212 nan 8.240 nan 0.000 0.436 28 L N -0.434 120.908 121.223 0.199 0.000 2.079 28 L HA -0.123 4.216 4.340 -0.000 0.000 0.210 28 L C 2.388 179.405 176.870 0.245 0.000 1.081 28 L CA 1.620 56.632 54.840 0.287 0.000 0.752 28 L CB -0.657 41.641 42.059 0.400 0.000 0.896 28 L HN 0.284 nan 8.230 nan 0.000 0.433 29 Y N 0.589 120.861 120.300 -0.047 0.000 2.242 29 Y HA -0.196 4.353 4.550 -0.000 0.000 0.291 29 Y C 2.373 178.174 175.900 -0.166 0.000 1.137 29 Y CA 1.362 59.137 58.100 -0.541 0.000 1.181 29 Y CB -0.060 38.110 38.460 -0.483 0.000 0.989 29 Y HN -0.001 nan 8.280 nan 0.000 0.527 30 I N -0.537 120.042 120.570 0.015 0.000 2.353 30 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 30 I C 2.238 178.352 176.117 -0.004 0.000 1.119 30 I CA 1.051 62.347 61.300 -0.007 0.000 1.417 30 I CB -0.260 37.774 38.000 0.057 0.000 1.078 30 I HN 0.223 nan 8.210 nan 0.000 0.421 31 I N -0.194 120.403 120.570 0.046 0.000 2.163 31 I HA -0.378 3.791 4.170 -0.000 0.000 0.243 31 I C 2.580 178.748 176.117 0.084 0.000 1.085 31 I CA 1.765 63.109 61.300 0.073 0.000 1.347 31 I CB -0.434 37.635 38.000 0.114 0.000 1.044 31 I HN 0.249 nan 8.210 nan 0.000 0.408 32 Y N 0.960 121.220 120.300 -0.066 0.000 2.128 32 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 32 Y C 2.610 178.462 175.900 -0.080 0.000 1.154 32 Y CA 1.781 59.842 58.100 -0.065 0.000 1.149 32 Y CB -0.035 38.319 38.460 -0.178 0.000 0.976 32 Y HN 0.020 nan 8.280 nan 0.000 0.505 33 M N -1.171 118.359 119.600 -0.118 0.000 2.156 33 M HA -0.156 4.323 4.480 -0.000 0.000 0.264 33 M C 2.264 178.664 176.300 0.167 0.000 1.067 33 M CA 1.027 56.312 55.300 -0.025 0.000 1.131 33 M CB -1.276 31.285 32.600 -0.065 0.000 1.368 33 M HN 0.242 nan 8.290 nan 0.000 0.416 34 V N 0.602 120.564 119.914 0.079 0.000 2.392 34 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 34 V C 2.551 178.680 176.094 0.057 0.000 1.059 34 V CA 2.091 64.441 62.300 0.082 0.000 1.051 34 V CB -1.354 30.483 31.823 0.023 0.000 0.658 34 V HN 0.572 nan 8.190 nan 0.000 0.455 35 G N -0.583 108.217 108.800 -0.002 0.000 2.545 35 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.217 35 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.217 35 G C 1.513 176.356 174.900 -0.096 0.000 1.218 35 G CA 1.252 46.322 45.100 -0.050 0.000 0.787 35 G HN 0.508 nan 8.290 nan 0.000 0.571 36 F N 1.029 120.774 119.950 -0.341 0.000 2.043 36 F HA -0.096 4.431 4.527 -0.000 0.000 0.297 36 F C 2.395 177.972 175.800 -0.370 0.000 1.121 36 F CA 1.729 59.415 58.000 -0.523 0.000 1.199 36 F CB -0.624 37.727 39.000 -1.081 0.000 0.968 36 F HN 0.113 nan 8.300 nan 0.000 0.478 37 F N 0.958 120.638 119.950 -0.450 0.000 2.025 37 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 37 F C 2.575 178.154 175.800 -0.367 0.000 1.132 37 F CA 1.950 59.682 58.000 -0.447 0.000 1.191 37 F CB -1.366 37.558 39.000 -0.126 0.000 0.963 37 F HN 0.074 nan 8.300 nan 0.000 0.481 38 A N -0.830 121.975 122.820 -0.025 0.000 2.258 38 A HA 0.110 4.430 4.320 -0.000 0.000 0.206 38 A C 0.560 178.075 177.584 -0.115 0.000 1.222 38 A CA 1.239 53.240 52.037 -0.059 0.000 0.822 38 A CB -1.380 17.603 19.000 -0.028 0.000 0.804 38 A HN 0.366 nan 8.150 nan 0.000 0.483 39 T N -3.733 110.697 114.554 -0.206 0.000 3.686 39 T HA 0.436 4.785 4.350 -0.000 0.000 0.248 39 T C -0.140 174.382 174.700 -0.296 0.000 1.090 39 T CA 0.324 62.306 62.100 -0.197 0.000 1.659 39 T CB -0.324 68.462 68.868 -0.136 0.000 0.780 39 T HN 0.830 nan 8.240 nan 0.000 0.632 40 S N -0.734 114.770 115.700 -0.328 0.000 2.775 40 S HA 0.493 4.962 4.470 -0.000 0.000 0.227 40 S C 1.559 176.018 174.600 -0.236 0.000 0.845 40 S CA 0.465 58.452 58.200 -0.355 0.000 1.407 40 S CB -0.570 62.191 63.200 -0.732 0.000 1.259 40 S HN 1.622 nan 8.310 nan 0.000 0.612 41 G N 2.965 111.663 108.800 -0.171 0.000 2.651 41 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.387 41 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.387 41 G C -0.116 174.729 174.900 -0.091 0.000 1.291 41 G CA 0.818 45.854 45.100 -0.107 0.000 0.958 41 G HN 0.703 nan 8.290 nan 0.000 0.549 42 E N 0.658 120.825 120.200 -0.056 0.000 3.197 42 E HA -0.047 4.303 4.350 -0.000 0.000 0.251 42 E C 0.652 177.235 176.600 -0.027 0.000 0.912 42 E CA 0.583 56.964 56.400 -0.032 0.000 0.960 42 E CB -0.109 29.583 29.700 -0.013 0.000 0.897 42 E HN 0.410 nan 8.360 nan 0.000 0.550 43 L N 3.522 124.732 121.223 -0.021 0.000 2.934 43 L HA 0.041 4.381 4.340 -0.000 0.000 0.233 43 L C 1.169 178.067 176.870 0.046 0.000 1.358 43 L CA -0.200 54.638 54.840 -0.005 0.000 1.233 43 L CB -0.061 41.973 42.059 -0.042 0.000 1.594 43 L HN 0.337 nan 8.230 nan 0.000 0.439 44 T N -2.098 112.503 114.554 0.080 0.000 2.937 44 T HA -0.160 4.190 4.350 -0.000 0.000 0.316 44 T C 1.214 176.035 174.700 0.203 0.000 1.079 44 T CA 0.212 62.386 62.100 0.123 0.000 1.131 44 T CB 0.522 69.455 68.868 0.109 0.000 1.000 44 T HN 0.406 nan 8.240 nan 0.000 0.549 45 Y N 2.435 122.798 120.300 0.104 0.000 2.298 45 Y HA -0.118 4.432 4.550 -0.000 0.000 0.287 45 Y C 2.300 178.331 175.900 0.219 0.000 1.164 45 Y CA 2.431 60.627 58.100 0.160 0.000 1.229 45 Y CB -0.069 38.452 38.460 0.102 0.000 0.977 45 Y HN 0.922 nan 8.280 nan 0.000 0.538 46 E N -0.428 119.853 120.200 0.136 0.000 2.060 46 E HA -0.133 4.216 4.350 -0.000 0.000 0.189 46 E C 2.243 178.873 176.600 0.050 0.000 0.974 46 E CA 1.417 57.845 56.400 0.047 0.000 0.808 46 E CB -0.160 29.610 29.700 0.116 0.000 0.768 46 E HN 0.414 nan 8.360 nan 0.000 0.453 47 V N -0.553 119.435 119.914 0.123 0.000 2.515 47 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 47 V C 2.132 178.379 176.094 0.255 0.000 1.058 47 V CA 1.514 63.913 62.300 0.166 0.000 1.064 47 V CB -1.207 30.714 31.823 0.165 0.000 0.675 47 V HN 0.475 nan 8.190 nan 0.000 0.461 48 W N 0.662 122.006 121.300 0.074 0.000 2.332 48 W HA -0.191 4.469 4.660 -0.000 0.000 0.321 48 W C 2.407 178.977 176.519 0.086 0.000 1.219 48 W CA 2.155 59.566 57.345 0.110 0.000 1.277 48 W CB -0.153 29.345 29.460 0.064 0.000 1.161 48 W HN 0.312 nan 8.180 nan 0.000 0.476 49 I N 1.120 121.642 120.570 -0.079 0.000 2.493 49 I HA -0.159 4.011 4.170 -0.000 0.000 0.254 49 I C 2.471 178.511 176.117 -0.129 0.000 1.160 49 I CA 1.704 62.876 61.300 -0.214 0.000 1.445 49 I CB -0.742 37.026 38.000 -0.386 0.000 1.086 49 I HN 0.027 nan 8.210 nan 0.000 0.433 50 G N 0.144 108.902 108.800 -0.070 0.000 2.394 50 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.215 50 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.215 50 G C 1.510 176.369 174.900 -0.069 0.000 1.165 50 G CA 0.505 45.578 45.100 -0.044 0.000 0.784 50 G HN 0.423 nan 8.290 nan 0.000 0.535 51 F N 0.917 120.715 119.950 -0.252 0.000 2.095 51 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 51 F C 1.884 177.366 175.800 -0.530 0.000 1.104 51 F CA 1.099 58.826 58.000 -0.455 0.000 1.232 51 F CB -0.238 38.257 39.000 -0.840 0.000 0.987 51 F HN 0.090 nan 8.300 nan 0.000 0.475 52 F N -0.025 119.574 119.950 -0.585 0.000 2.802 52 F HA 0.204 4.731 4.527 -0.000 0.000 0.300 52 F C 2.061 177.628 175.800 -0.388 0.000 1.168 52 F CA 0.568 58.205 58.000 -0.604 0.000 1.433 52 F CB -0.583 38.040 39.000 -0.628 0.000 1.115 52 F HN 0.108 nan 8.300 nan 0.000 0.582 53 A N -1.391 121.326 122.820 -0.172 0.000 2.115 53 A HA 0.067 4.387 4.320 -0.000 0.000 0.211 53 A C 1.410 178.914 177.584 -0.133 0.000 1.169 53 A CA 0.194 52.161 52.037 -0.116 0.000 0.787 53 A CB -0.437 18.515 19.000 -0.080 0.000 0.858 53 A HN 0.120 nan 8.150 nan 0.000 0.474 54 S N 0.184 115.770 115.700 -0.189 0.000 2.552 54 S HA 0.294 4.764 4.470 -0.000 0.000 0.289 54 S C 1.459 175.984 174.600 -0.125 0.000 1.304 54 S CA 0.222 58.335 58.200 -0.146 0.000 1.063 54 S CB 0.828 63.925 63.200 -0.172 0.000 0.848 54 S HN 0.873 nan 8.310 nan 0.000 0.499 55 A N 5.504 128.289 122.820 -0.058 0.000 1.917 55 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 55 A C 1.823 179.367 177.584 -0.067 0.000 1.182 55 A CA 1.814 53.817 52.037 -0.056 0.000 0.633 55 A CB -1.101 17.885 19.000 -0.024 0.000 0.819 55 A HN 0.976 nan 8.150 nan 0.000 0.448 56 F N 1.054 120.924 119.950 -0.134 0.000 2.126 56 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 56 F C 2.580 178.276 175.800 -0.173 0.000 1.096 56 F CA 2.286 60.208 58.000 -0.130 0.000 1.255 56 F CB -0.277 38.683 39.000 -0.066 0.000 0.997 56 F HN 0.222 nan 8.300 nan 0.000 0.479 57 T N -0.192 114.299 114.554 -0.104 0.000 2.857 57 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 57 T C 1.861 176.401 174.700 -0.267 0.000 1.048 57 T CA 1.258 63.154 62.100 -0.339 0.000 1.139 57 T CB -0.115 68.149 68.868 -1.008 0.000 0.874 57 T HN 0.198 nan 8.240 nan 0.000 0.455 58 K N 0.653 120.920 120.400 -0.223 0.000 2.002 58 K HA -0.039 4.280 4.320 -0.000 0.000 0.209 58 K C 2.327 178.824 176.600 -0.171 0.000 1.048 58 K CA 0.989 57.178 56.287 -0.164 0.000 0.930 58 K CB -0.511 31.903 32.500 -0.144 0.000 0.714 58 K HN 0.100 nan 8.250 nan 0.000 0.438 59 V N 1.239 121.035 119.914 -0.197 0.000 2.237 59 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 59 V C 1.967 177.965 176.094 -0.162 0.000 1.046 59 V CA 1.770 63.945 62.300 -0.209 0.000 1.007 59 V CB -0.507 31.144 31.823 -0.286 0.000 0.638 59 V HN 0.286 nan 8.190 nan 0.000 0.445 60 F N 0.613 120.324 119.950 -0.400 0.000 2.154 60 F HA -0.291 4.235 4.527 -0.000 0.000 0.301 60 F C 2.458 178.132 175.800 -0.211 0.000 1.087 60 F CA 1.757 59.564 58.000 -0.321 0.000 1.274 60 F CB 0.020 38.748 39.000 -0.453 0.000 1.009 60 F HN 0.213 nan 8.300 nan 0.000 0.485 61 T N 0.663 115.244 114.554 0.045 0.000 2.896 61 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 61 T C 1.888 176.441 174.700 -0.245 0.000 1.050 61 T CA 0.982 63.001 62.100 -0.134 0.000 1.140 61 T CB -0.263 68.644 68.868 0.065 0.000 0.877 61 T HN 0.198 nan 8.240 nan 0.000 0.457 62 L N 0.566 121.657 121.223 -0.222 0.000 2.072 62 L HA 0.018 4.357 4.340 -0.000 0.000 0.205 62 L C 2.391 179.202 176.870 -0.098 0.000 1.079 62 L CA 0.589 55.249 54.840 -0.300 0.000 0.752 62 L CB -0.528 41.272 42.059 -0.431 0.000 0.906 62 L HN 0.208 nan 8.230 nan 0.000 0.436 63 L N 0.421 121.648 121.223 0.007 0.000 2.043 63 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 63 L C 2.557 179.459 176.870 0.053 0.000 1.075 63 L CA 2.151 57.058 54.840 0.111 0.000 0.752 63 L CB -0.674 41.405 42.059 0.034 0.000 0.891 63 L HN 0.153 nan 8.230 nan 0.000 0.432 64 A N -0.914 121.815 122.820 -0.151 0.000 1.969 64 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 64 A C 2.266 179.733 177.584 -0.195 0.000 1.169 64 A CA 1.657 53.505 52.037 -0.314 0.000 0.635 64 A CB -0.745 17.615 19.000 -1.067 0.000 0.810 64 A HN 0.513 nan 8.150 nan 0.000 0.445 65 L N -1.999 119.103 121.223 -0.201 0.000 2.072 65 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 65 L C 2.371 179.195 176.870 -0.077 0.000 1.079 65 L CA 0.982 55.731 54.840 -0.152 0.000 0.752 65 L CB -0.444 41.470 42.059 -0.240 0.000 0.906 65 L HN 0.364 nan 8.230 nan 0.000 0.436 66 F N 0.005 119.967 119.950 0.020 0.000 2.095 66 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 66 F C 2.782 178.614 175.800 0.053 0.000 1.104 66 F CA 1.570 59.601 58.000 0.051 0.000 1.232 66 F CB -0.926 38.100 39.000 0.043 0.000 0.987 66 F HN -0.021 nan 8.300 nan 0.000 0.475 67 S N 0.384 116.211 115.700 0.212 0.000 2.370 67 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 67 S C 2.150 176.843 174.600 0.155 0.000 1.033 67 S CA 1.541 59.829 58.200 0.147 0.000 1.011 67 S CB -0.617 62.630 63.200 0.077 0.000 0.852 67 S HN 0.300 nan 8.310 nan 0.000 0.457 68 I N 0.965 121.605 120.570 0.117 0.000 2.394 68 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 68 I C 2.242 178.477 176.117 0.196 0.000 1.136 68 I CA 0.467 61.857 61.300 0.150 0.000 1.425 68 I CB -0.318 37.762 38.000 0.133 0.000 1.079 68 I HN 0.216 nan 8.210 nan 0.000 0.425 69 L N 1.114 122.444 121.223 0.178 0.000 1.990 69 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 69 L C 2.268 179.284 176.870 0.243 0.000 1.072 69 L CA 2.097 57.044 54.840 0.177 0.000 0.755 69 L CB -0.431 41.741 42.059 0.188 0.000 0.889 69 L HN 0.130 nan 8.230 nan 0.000 0.432 70 I N -1.752 118.966 120.570 0.246 0.000 2.188 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.237 70 I C 2.502 178.753 176.117 0.223 0.000 1.073 70 I CA 1.374 62.818 61.300 0.239 0.000 1.359 70 I CB -0.653 37.448 38.000 0.169 0.000 1.083 70 I HN 0.376 nan 8.210 nan 0.000 0.412 71 H N 1.213 120.347 119.070 0.107 0.000 2.267 71 H HA -0.274 4.282 4.556 -0.000 0.000 0.291 71 H C 2.184 177.576 175.328 0.107 0.000 1.094 71 H CA 2.478 58.571 56.048 0.075 0.000 1.227 71 H CB -0.058 29.743 29.762 0.065 0.000 1.351 71 H HN 0.348 nan 8.280 nan 0.000 0.483 72 A N 0.767 123.789 122.820 0.337 0.000 1.972 72 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 72 A C 2.469 180.224 177.584 0.285 0.000 1.169 72 A CA 1.352 53.560 52.037 0.285 0.000 0.635 72 A CB -1.437 17.720 19.000 0.261 0.000 0.810 72 A HN 0.865 nan 8.150 nan 0.000 0.446 73 W N 0.492 121.836 121.300 0.073 0.000 2.378 73 W HA -0.170 4.490 4.660 -0.000 0.000 0.313 73 W C 1.675 178.249 176.519 0.091 0.000 1.197 73 W CA 1.340 58.725 57.345 0.066 0.000 1.304 73 W CB -0.174 29.309 29.460 0.039 0.000 1.148 73 W HN 0.297 nan 8.180 nan 0.000 0.494 74 I N 1.580 122.024 120.570 -0.211 0.000 2.127 74 I HA -0.273 3.896 4.170 -0.000 0.000 0.241 74 I C 2.812 178.854 176.117 -0.126 0.000 1.075 74 I CA 1.846 62.937 61.300 -0.348 0.000 1.334 74 I CB -1.371 36.474 38.000 -0.258 0.000 1.040 74 I HN 0.115 nan 8.210 nan 0.000 0.405 75 G N 0.902 109.649 108.800 -0.088 0.000 2.491 75 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 75 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 75 G C 1.612 176.533 174.900 0.035 0.000 1.180 75 G CA 0.721 45.798 45.100 -0.038 0.000 0.774 75 G HN 0.133 nan 8.290 nan 0.000 0.562 76 M N -0.806 118.857 119.600 0.106 0.000 2.213 76 M HA -0.001 4.478 4.480 -0.000 0.000 0.263 76 M C 2.140 178.501 176.300 0.102 0.000 1.062 76 M CA 0.468 55.857 55.300 0.148 0.000 1.105 76 M CB -1.163 31.594 32.600 0.262 0.000 1.385 76 M HN 0.598 nan 8.290 nan 0.000 0.417 77 W N 1.641 122.817 121.300 -0.207 0.000 2.358 77 W HA -0.214 4.446 4.660 -0.000 0.000 0.303 77 W C 2.283 178.676 176.519 -0.210 0.000 1.208 77 W CA 1.661 58.803 57.345 -0.338 0.000 1.274 77 W CB -0.298 28.665 29.460 -0.829 0.000 1.138 77 W HN 0.306 nan 8.180 nan 0.000 0.515 78 Q N -0.359 119.377 119.800 -0.107 0.000 2.046 78 Q HA -0.211 4.129 4.340 -0.000 0.000 0.200 78 Q C 2.168 177.964 176.000 -0.340 0.000 0.975 78 Q CA 2.349 57.986 55.803 -0.277 0.000 0.836 78 Q CB -0.653 28.045 28.738 -0.066 0.000 0.896 78 Q HN 0.191 nan 8.270 nan 0.000 0.428 79 V N 1.258 121.063 119.914 -0.182 0.000 2.255 79 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 79 V C 2.243 178.219 176.094 -0.196 0.000 1.051 79 V CA 1.722 63.938 62.300 -0.140 0.000 1.018 79 V CB -0.645 31.217 31.823 0.065 0.000 0.641 79 V HN 0.363 nan 8.190 nan 0.000 0.445 80 L N 0.620 121.752 121.223 -0.152 0.000 2.012 80 L HA -0.190 4.149 4.340 -0.000 0.000 0.210 80 L C 2.684 179.389 176.870 -0.276 0.000 1.073 80 L CA 2.248 57.008 54.840 -0.133 0.000 0.748 80 L CB -1.134 40.876 42.059 -0.081 0.000 0.891 80 L HN 0.599 nan 8.230 nan 0.000 0.431 81 T N -4.960 109.282 114.554 -0.520 0.000 3.163 81 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 81 T C 1.205 175.635 174.700 -0.451 0.000 1.156 81 T CA 0.793 62.559 62.100 -0.557 0.000 1.072 81 T CB -0.169 68.128 68.868 -0.950 0.000 0.937 81 T HN 0.180 nan 8.240 nan 0.000 0.528 82 D N 0.249 120.340 120.400 -0.516 0.000 2.201 82 D HA 0.115 4.754 4.640 -0.000 0.000 0.209 82 D C 1.120 177.119 176.300 -0.501 0.000 0.961 82 D CA 0.868 54.501 54.000 -0.612 0.000 0.861 82 D CB -0.013 40.206 40.800 -0.968 0.000 0.997 82 D HN 0.506 nan 8.370 nan 0.000 0.486 83 Y N -0.304 119.938 120.300 -0.098 0.000 2.558 83 Y HA 0.246 4.796 4.550 -0.000 0.000 0.273 83 Y C 0.785 176.651 175.900 -0.056 0.000 1.100 83 Y CA -0.187 57.875 58.100 -0.063 0.000 1.276 83 Y CB 0.236 38.669 38.460 -0.047 0.000 1.196 83 Y HN -0.300 nan 8.280 nan 0.000 0.527 84 V N 2.739 122.685 119.914 0.053 0.000 2.304 84 V HA 0.181 4.301 4.120 -0.000 0.000 0.262 84 V C 0.729 176.819 176.094 -0.008 0.000 1.061 84 V CA -0.756 61.561 62.300 0.029 0.000 0.872 84 V CB 0.915 32.754 31.823 0.026 0.000 1.077 84 V HN 0.120 nan 8.190 nan 0.000 0.480 85 K N 3.983 124.384 120.400 0.002 0.000 2.007 85 K HA 0.097 4.417 4.320 -0.000 0.000 0.206 85 K C -1.139 175.460 176.600 -0.002 0.000 1.047 85 K CA 0.661 56.943 56.287 -0.009 0.000 0.937 85 K CB -1.226 31.273 32.500 -0.002 0.000 0.718 85 K HN 0.506 nan 8.250 nan 0.000 0.438 86 P HA -0.023 nan 4.420 nan 0.000 0.264 86 P C 0.812 178.121 177.300 0.015 0.000 1.193 86 P CA 0.003 63.110 63.100 0.011 0.000 0.763 86 P CB 0.450 32.158 31.700 0.013 0.000 0.810 87 L N 4.650 125.883 121.223 0.017 0.000 1.989 87 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 87 L C 2.215 179.105 176.870 0.033 0.000 1.071 87 L CA 2.524 57.380 54.840 0.026 0.000 0.749 87 L CB -1.415 40.661 42.059 0.028 0.000 0.890 87 L HN 0.465 nan 8.230 nan 0.000 0.431 88 A N -0.494 122.343 122.820 0.028 0.000 1.859 88 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 88 A C 2.280 179.883 177.584 0.032 0.000 1.198 88 A CA 2.295 54.350 52.037 0.029 0.000 0.629 88 A CB -1.318 17.696 19.000 0.022 0.000 0.830 88 A HN 0.540 nan 8.150 nan 0.000 0.446 89 L N -0.161 121.079 121.223 0.028 0.000 2.042 89 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 89 L C 2.442 179.335 176.870 0.039 0.000 1.076 89 L CA 2.664 57.522 54.840 0.029 0.000 0.749 89 L CB -0.705 41.369 42.059 0.024 0.000 0.893 89 L HN 0.485 nan 8.230 nan 0.000 0.432 90 R N -0.791 119.733 120.500 0.040 0.000 2.081 90 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 90 R C 2.329 178.678 176.300 0.083 0.000 1.131 90 R CA 1.653 57.784 56.100 0.052 0.000 0.960 90 R CB -0.304 30.014 30.300 0.030 0.000 0.856 90 R HN 0.475 nan 8.270 nan 0.000 0.436 91 L N 0.054 121.324 121.223 0.079 0.000 2.042 91 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 91 L C 2.527 179.442 176.870 0.074 0.000 1.076 91 L CA 1.129 56.024 54.840 0.093 0.000 0.749 91 L CB -0.385 41.718 42.059 0.074 0.000 0.893 91 L HN 0.305 nan 8.230 nan 0.000 0.432 92 M N -0.390 119.241 119.600 0.053 0.000 2.080 92 M HA -0.201 4.279 4.480 -0.000 0.000 0.260 92 M C 2.360 178.685 176.300 0.041 0.000 1.068 92 M CA 1.773 57.095 55.300 0.037 0.000 1.109 92 M CB -1.147 31.470 32.600 0.028 0.000 1.342 92 M HN 0.202 nan 8.290 nan 0.000 0.405 93 L N -0.667 120.589 121.223 0.056 0.000 2.083 93 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 93 L C 2.536 179.460 176.870 0.090 0.000 1.083 93 L CA 1.238 56.118 54.840 0.066 0.000 0.752 93 L CB -0.654 41.449 42.059 0.073 0.000 0.899 93 L HN 0.402 nan 8.230 nan 0.000 0.433 94 Q N -0.547 119.334 119.800 0.134 0.000 2.119 94 Q HA -0.228 4.112 4.340 -0.000 0.000 0.201 94 Q C 2.225 178.224 176.000 -0.002 0.000 0.972 94 Q CA 1.239 57.156 55.803 0.189 0.000 0.847 94 Q CB -0.144 28.809 28.738 0.358 0.000 0.903 94 Q HN 0.322 nan 8.270 nan 0.000 0.433 95 L N -0.036 121.184 121.223 -0.005 0.000 2.017 95 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 95 L C 2.098 178.921 176.870 -0.079 0.000 1.073 95 L CA 1.517 56.321 54.840 -0.061 0.000 0.745 95 L CB -0.586 41.458 42.059 -0.025 0.000 0.894 95 L HN 0.003 nan 8.230 nan 0.000 0.432 96 V N -0.146 119.746 119.914 -0.037 0.000 2.287 96 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 96 V C 2.509 178.562 176.094 -0.068 0.000 1.053 96 V CA 2.318 64.594 62.300 -0.039 0.000 1.027 96 V CB -0.517 31.301 31.823 -0.008 0.000 0.646 96 V HN 0.433 nan 8.190 nan 0.000 0.447 97 I N -0.669 119.871 120.570 -0.049 0.000 2.179 97 I HA -0.204 3.966 4.170 -0.000 0.000 0.242 97 I C 2.378 178.390 176.117 -0.174 0.000 1.088 97 I CA 1.217 62.484 61.300 -0.056 0.000 1.357 97 I CB -0.343 37.703 38.000 0.077 0.000 1.051 97 I HN 0.141 nan 8.210 nan 0.000 0.409 98 V N 0.285 120.021 119.914 -0.296 0.000 2.270 98 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 98 V C 2.445 178.371 176.094 -0.280 0.000 1.043 98 V CA 1.527 63.563 62.300 -0.439 0.000 1.014 98 V CB -0.306 31.114 31.823 -0.672 0.000 0.645 98 V HN 0.212 nan 8.190 nan 0.000 0.447 99 V N 0.351 120.142 119.914 -0.205 0.000 2.282 99 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 99 V C 2.728 178.731 176.094 -0.152 0.000 1.057 99 V CA 2.281 64.495 62.300 -0.143 0.000 1.032 99 V CB -1.204 30.561 31.823 -0.097 0.000 0.645 99 V HN 0.588 nan 8.190 nan 0.000 0.447 100 A N -0.562 122.145 122.820 -0.187 0.000 1.892 100 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 100 A C 2.233 179.491 177.584 -0.543 0.000 1.188 100 A CA 2.173 54.039 52.037 -0.284 0.000 0.631 100 A CB -0.596 18.238 19.000 -0.277 0.000 0.822 100 A HN 0.512 nan 8.150 nan 0.000 0.447 101 L N -0.689 120.252 121.223 -0.471 0.000 2.056 101 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 101 L C 2.558 179.319 176.870 -0.181 0.000 1.078 101 L CA 1.036 55.621 54.840 -0.425 0.000 0.749 101 L CB -0.447 41.480 42.059 -0.221 0.000 0.901 101 L HN 0.273 nan 8.230 nan 0.000 0.433 102 V N -0.817 119.016 119.914 -0.134 0.000 2.343 102 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 102 V C 2.446 178.552 176.094 0.020 0.000 1.051 102 V CA 1.381 63.654 62.300 -0.044 0.000 1.036 102 V CB -0.202 31.585 31.823 -0.059 0.000 0.654 102 V HN 0.179 nan 8.190 nan 0.000 0.451 103 V N -0.801 119.121 119.914 0.014 0.000 2.252 103 V HA -0.318 3.801 4.120 -0.000 0.000 0.249 103 V C 2.299 178.554 176.094 0.268 0.000 1.056 103 V CA 2.277 64.644 62.300 0.111 0.000 1.022 103 V CB -0.838 31.036 31.823 0.085 0.000 0.641 103 V HN 0.483 nan 8.190 nan 0.000 0.445 104 Y N 0.049 120.375 120.300 0.042 0.000 2.102 104 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 104 Y C 2.560 178.500 175.900 0.066 0.000 1.178 104 Y CA 1.418 59.559 58.100 0.068 0.000 1.146 104 Y CB -1.375 37.107 38.460 0.037 0.000 0.968 104 Y HN 0.085 nan 8.280 nan 0.000 0.504 105 V N -0.055 119.971 119.914 0.186 0.000 2.358 105 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 105 V C 2.380 178.564 176.094 0.149 0.000 1.047 105 V CA 1.602 63.922 62.300 0.034 0.000 1.035 105 V CB -0.649 31.102 31.823 -0.120 0.000 0.658 105 V HN 0.326 nan 8.190 nan 0.000 0.452 106 I N -1.114 119.555 120.570 0.165 0.000 2.252 106 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 106 I C 2.414 178.667 176.117 0.226 0.000 1.102 106 I CA 1.865 63.272 61.300 0.179 0.000 1.385 106 I CB -0.386 37.679 38.000 0.109 0.000 1.064 106 I HN 0.351 nan 8.210 nan 0.000 0.414 107 Y N 1.738 122.094 120.300 0.095 0.000 2.242 107 Y HA -0.102 4.447 4.550 -0.000 0.000 0.291 107 Y C 2.374 178.299 175.900 0.041 0.000 1.137 107 Y CA 1.295 59.434 58.100 0.065 0.000 1.181 107 Y CB -0.690 37.801 38.460 0.051 0.000 0.989 107 Y HN 0.066 nan 8.280 nan 0.000 0.527 108 G N -0.752 108.072 108.800 0.040 0.000 2.418 108 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.217 108 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.217 108 G C 1.637 176.447 174.900 -0.150 0.000 1.158 108 G CA 0.844 45.879 45.100 -0.107 0.000 0.771 108 G HN 0.453 nan 8.290 nan 0.000 0.545 109 F N 0.195 120.076 119.950 -0.115 0.000 2.216 109 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 109 F C 2.775 178.515 175.800 -0.100 0.000 1.085 109 F CA 0.765 58.709 58.000 -0.093 0.000 1.326 109 F CB 0.091 39.053 39.000 -0.063 0.000 1.027 109 F HN 0.006 nan 8.300 nan 0.000 0.497 110 V N -1.361 118.582 119.914 0.048 0.000 2.488 110 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 110 V C 2.067 178.069 176.094 -0.154 0.000 1.046 110 V CA 1.100 63.373 62.300 -0.044 0.000 1.053 110 V CB -0.018 31.773 31.823 -0.053 0.000 0.679 110 V HN 0.097 nan 8.190 nan 0.000 0.458 111 V N 0.389 120.128 119.914 -0.292 0.000 2.283 111 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 111 V C 2.456 178.446 176.094 -0.173 0.000 1.039 111 V CA 2.271 64.395 62.300 -0.293 0.000 1.016 111 V CB 0.038 31.618 31.823 -0.405 0.000 0.650 111 V HN 0.543 nan 8.190 nan 0.000 0.449 112 V N -3.102 116.718 119.914 -0.156 0.000 2.599 112 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 112 V C 2.319 178.362 176.094 -0.085 0.000 1.046 112 V CA 1.545 63.776 62.300 -0.115 0.000 1.065 112 V CB -1.358 30.395 31.823 -0.116 0.000 0.703 112 V HN 0.587 nan 8.190 nan 0.000 0.464 113 W N 0.770 122.030 121.300 -0.067 0.000 3.316 113 W HA 0.593 5.253 4.660 -0.000 0.000 0.258 113 W C 1.587 178.106 176.519 -0.001 0.000 1.330 113 W CA -0.003 57.339 57.345 -0.006 0.000 1.595 113 W CB -0.982 28.532 29.460 0.089 0.000 1.088 113 W HN 0.623 nan 8.180 nan 0.000 0.734 114 G N -0.646 108.138 108.800 -0.027 0.000 3.695 114 G HA2 0.397 4.357 3.960 -0.000 0.000 0.277 114 G HA3 0.397 4.357 3.960 -0.000 0.000 0.277 114 G C -0.210 174.677 174.900 -0.022 0.000 1.001 114 G CA 0.600 45.688 45.100 -0.020 0.000 0.837 114 G HN 0.270 nan 8.290 nan 0.000 0.492 115 V N 0.000 119.895 119.914 -0.032 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 115 V CB 0.000 31.792 31.823 -0.052 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556