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 2wdr_1_H 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 0.000 175.534 175.510 0.040 0.000 1.280 11 N CA 0.000 53.060 53.050 0.017 0.000 0.885 11 N CB 0.000 38.494 38.487 0.012 0.000 1.341 12 G N -0.492 108.330 108.800 0.037 0.000 2.422 12 G HA2 -0.118 3.843 3.960 0.000 0.000 0.218 12 G HA3 -0.118 3.843 3.960 0.000 0.000 0.218 12 G C 0.950 175.904 174.900 0.090 0.000 1.140 12 G CA 1.137 46.271 45.100 0.055 0.000 0.775 12 G HN 0.335 nan 8.290 nan 0.000 0.545 13 V N 0.028 119.988 119.914 0.075 0.000 2.358 13 V HA -0.191 3.930 4.120 0.000 0.000 0.246 13 V C 2.341 178.548 176.094 0.188 0.000 1.047 13 V CA 1.949 64.304 62.300 0.092 0.000 1.035 13 V CB -0.649 31.198 31.823 0.041 0.000 0.658 13 V HN 0.565 nan 8.190 nan 0.000 0.452 14 H N 0.087 119.182 119.070 0.040 0.000 2.267 14 H HA -0.226 4.330 4.556 0.000 0.000 0.297 14 H C 2.256 177.603 175.328 0.033 0.000 1.080 14 H CA 2.102 58.167 56.048 0.029 0.000 1.278 14 H CB 0.112 29.870 29.762 -0.006 0.000 1.365 14 H HN 0.395 nan 8.280 nan 0.000 0.489 15 D N 0.037 120.425 120.400 -0.021 0.000 2.116 15 D HA -0.189 4.451 4.640 0.000 0.000 0.193 15 D C 2.009 178.293 176.300 -0.027 0.000 0.998 15 D CA 1.139 55.073 54.000 -0.110 0.000 0.836 15 D CB -0.749 39.991 40.800 -0.099 0.000 0.951 15 D HN 0.336 nan 8.370 nan 0.000 0.449 16 F N 0.885 120.799 119.950 -0.059 0.000 2.095 16 F HA -0.168 4.359 4.527 0.000 0.000 0.298 16 F C 2.126 177.907 175.800 -0.032 0.000 1.104 16 F CA 1.327 59.306 58.000 -0.035 0.000 1.232 16 F CB -0.105 38.890 39.000 -0.008 0.000 0.987 16 F HN -0.066 nan 8.300 nan 0.000 0.475 17 I N -0.335 120.329 120.570 0.157 0.000 2.233 17 I HA -0.290 3.880 4.170 0.000 0.000 0.243 17 I C 2.431 178.517 176.117 -0.051 0.000 1.093 17 I CA 1.051 62.391 61.300 0.068 0.000 1.380 17 I CB -0.620 37.464 38.000 0.139 0.000 1.067 17 I HN 0.184 nan 8.210 nan 0.000 0.413 18 L N 0.193 121.355 121.223 -0.103 0.000 2.013 18 L HA -0.258 4.082 4.340 0.000 0.000 0.212 18 L C 2.689 179.508 176.870 -0.085 0.000 1.073 18 L CA 1.342 56.107 54.840 -0.125 0.000 0.753 18 L CB -0.608 41.305 42.059 -0.243 0.000 0.890 18 L HN 0.097 nan 8.230 nan 0.000 0.432 19 V N -0.102 119.726 119.914 -0.144 0.000 2.282 19 V HA -0.354 3.766 4.120 0.000 0.000 0.249 19 V C 2.624 178.692 176.094 -0.043 0.000 1.057 19 V CA 2.038 64.239 62.300 -0.164 0.000 1.032 19 V CB -0.463 31.177 31.823 -0.305 0.000 0.645 19 V HN 0.419 nan 8.190 nan 0.000 0.447 20 R N -0.701 119.716 120.500 -0.139 0.000 2.148 20 R HA -0.004 4.336 4.340 0.000 0.000 0.223 20 R C 2.297 178.591 176.300 -0.011 0.000 1.088 20 R CA 1.205 57.246 56.100 -0.098 0.000 0.985 20 R CB -0.462 29.701 30.300 -0.229 0.000 0.880 20 R HN 0.573 nan 8.270 nan 0.000 0.451 21 A N 0.496 123.313 122.820 -0.005 0.000 1.873 21 A HA -0.163 4.157 4.320 0.000 0.000 0.215 21 A C 2.202 179.817 177.584 0.051 0.000 1.186 21 A CA 1.958 54.008 52.037 0.022 0.000 0.616 21 A CB -1.016 17.992 19.000 0.014 0.000 0.823 21 A HN 0.459 nan 8.150 nan 0.000 0.442 22 T N -1.812 112.791 114.554 0.082 0.000 2.833 22 T HA 0.053 4.403 4.350 0.000 0.000 0.269 22 T C 1.898 176.652 174.700 0.091 0.000 1.054 22 T CA 1.577 63.744 62.100 0.110 0.000 1.135 22 T CB -0.558 68.416 68.868 0.176 0.000 0.869 22 T HN 0.556 nan 8.240 nan 0.000 0.466 23 A N 1.786 124.680 122.820 0.124 0.000 1.902 23 A HA 0.090 4.410 4.320 0.000 0.000 0.217 23 A C 2.382 179.993 177.584 0.045 0.000 1.181 23 A CA 1.418 53.485 52.037 0.050 0.000 0.623 23 A CB -0.827 18.239 19.000 0.110 0.000 0.818 23 A HN 0.601 nan 8.150 nan 0.000 0.443 24 I N -0.541 120.064 120.570 0.058 0.000 2.226 24 I HA -0.205 3.965 4.170 0.000 0.000 0.245 24 I C 2.338 178.512 176.117 0.096 0.000 1.100 24 I CA 1.042 62.382 61.300 0.067 0.000 1.374 24 I CB -0.417 37.616 38.000 0.054 0.000 1.057 24 I HN 0.149 nan 8.210 nan 0.000 0.413 25 V N 1.162 121.133 119.914 0.095 0.000 2.261 25 V HA -0.276 3.845 4.120 0.000 0.000 0.246 25 V C 2.392 178.612 176.094 0.209 0.000 1.047 25 V CA 1.788 64.171 62.300 0.139 0.000 1.015 25 V CB -0.501 31.382 31.823 0.099 0.000 0.642 25 V HN 0.374 nan 8.190 nan 0.000 0.446 26 L N -0.441 120.860 121.223 0.130 0.000 2.201 26 L HA -0.154 4.186 4.340 0.000 0.000 0.212 26 L C 2.551 179.512 176.870 0.150 0.000 1.105 26 L CA 1.616 56.533 54.840 0.129 0.000 0.775 26 L CB -0.811 41.250 42.059 0.004 0.000 0.913 26 L HN 0.375 nan 8.230 nan 0.000 0.440 27 T N 0.057 114.681 114.554 0.117 0.000 2.867 27 T HA -0.088 4.262 4.350 0.000 0.000 0.268 27 T C 1.962 176.756 174.700 0.157 0.000 1.057 27 T CA 0.943 63.108 62.100 0.109 0.000 1.136 27 T CB -0.043 68.874 68.868 0.082 0.000 0.874 27 T HN 0.209 nan 8.240 nan 0.000 0.466 28 L N -0.499 120.861 121.223 0.228 0.000 2.109 28 L HA -0.030 4.310 4.340 0.000 0.000 0.207 28 L C 2.318 179.408 176.870 0.366 0.000 1.086 28 L CA 1.281 56.317 54.840 0.327 0.000 0.760 28 L CB -0.495 41.796 42.059 0.387 0.000 0.910 28 L HN 0.267 nan 8.230 nan 0.000 0.437 29 Y N 0.765 121.134 120.300 0.114 0.000 2.181 29 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 29 Y C 2.389 178.217 175.900 -0.120 0.000 1.146 29 Y CA 1.437 59.288 58.100 -0.414 0.000 1.164 29 Y CB -0.121 38.132 38.460 -0.346 0.000 0.982 29 Y HN -0.003 nan 8.280 nan 0.000 0.515 30 I N -0.437 120.145 120.570 0.020 0.000 2.226 30 I HA -0.335 3.835 4.170 0.000 0.000 0.245 30 I C 2.320 178.425 176.117 -0.020 0.000 1.100 30 I CA 1.389 62.674 61.300 -0.025 0.000 1.374 30 I CB -0.346 37.680 38.000 0.044 0.000 1.057 30 I HN 0.240 nan 8.210 nan 0.000 0.413 31 I N -0.162 120.437 120.570 0.049 0.000 2.163 31 I HA -0.378 3.792 4.170 0.000 0.000 0.243 31 I C 2.618 178.785 176.117 0.083 0.000 1.085 31 I CA 1.819 63.163 61.300 0.074 0.000 1.347 31 I CB -0.476 37.595 38.000 0.119 0.000 1.044 31 I HN 0.277 nan 8.210 nan 0.000 0.408 32 Y N 0.879 121.156 120.300 -0.040 0.000 2.224 32 Y HA -0.255 4.295 4.550 0.000 0.000 0.289 32 Y C 2.544 178.409 175.900 -0.058 0.000 1.146 32 Y CA 1.608 59.695 58.100 -0.021 0.000 1.182 32 Y CB 0.006 38.458 38.460 -0.013 0.000 0.983 32 Y HN 0.018 nan 8.280 nan 0.000 0.524 33 M N -1.002 118.481 119.600 -0.194 0.000 2.236 33 M HA -0.119 4.361 4.480 0.000 0.000 0.266 33 M C 2.138 178.491 176.300 0.088 0.000 1.070 33 M CA 0.938 56.150 55.300 -0.146 0.000 1.137 33 M CB -0.996 31.465 32.600 -0.230 0.000 1.378 33 M HN 0.234 nan 8.290 nan 0.000 0.426 34 V N 0.349 120.276 119.914 0.022 0.000 2.515 34 V HA -0.151 3.970 4.120 0.000 0.000 0.250 34 V C 2.598 178.716 176.094 0.040 0.000 1.058 34 V CA 1.883 64.211 62.300 0.047 0.000 1.064 34 V CB -1.495 30.324 31.823 -0.006 0.000 0.675 34 V HN 0.549 nan 8.190 nan 0.000 0.461 35 G N -0.273 108.518 108.800 -0.014 0.000 2.491 35 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 35 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 35 G C 1.534 176.375 174.900 -0.099 0.000 1.180 35 G CA 1.250 46.318 45.100 -0.052 0.000 0.774 35 G HN 0.516 nan 8.290 nan 0.000 0.562 36 F N 0.835 120.592 119.950 -0.322 0.000 2.046 36 F HA -0.028 4.499 4.527 0.000 0.000 0.297 36 F C 2.388 177.989 175.800 -0.332 0.000 1.123 36 F CA 1.649 59.366 58.000 -0.470 0.000 1.199 36 F CB -0.480 37.934 39.000 -0.978 0.000 0.972 36 F HN 0.111 nan 8.300 nan 0.000 0.474 37 F N 0.867 120.601 119.950 -0.360 0.000 2.095 37 F HA -0.193 4.334 4.527 0.000 0.000 0.298 37 F C 2.643 178.237 175.800 -0.342 0.000 1.104 37 F CA 1.732 59.510 58.000 -0.370 0.000 1.232 37 F CB -1.208 37.744 39.000 -0.079 0.000 0.987 37 F HN 0.111 nan 8.300 nan 0.000 0.475 38 A N -1.024 121.772 122.820 -0.040 0.000 2.125 38 A HA -0.086 4.234 4.320 0.000 0.000 0.219 38 A C 1.077 178.578 177.584 -0.138 0.000 1.156 38 A CA 1.680 53.675 52.037 -0.070 0.000 0.671 38 A CB -1.111 17.864 19.000 -0.042 0.000 0.794 38 A HN 0.332 nan 8.150 nan 0.000 0.459 39 T N -3.425 110.987 114.554 -0.236 0.000 3.418 39 T HA 0.509 4.859 4.350 0.000 0.000 0.315 39 T C 0.122 174.610 174.700 -0.354 0.000 1.447 39 T CA 0.295 62.255 62.100 -0.233 0.000 1.641 39 T CB 0.348 69.119 68.868 -0.161 0.000 0.904 39 T HN 0.563 nan 8.240 nan 0.000 0.640 40 S N 0.098 115.559 115.700 -0.398 0.000 2.699 40 S HA 0.586 5.056 4.470 0.000 0.000 0.277 40 S C 1.538 175.978 174.600 -0.268 0.000 1.062 40 S CA 0.682 58.613 58.200 -0.447 0.000 1.116 40 S CB -0.186 62.455 63.200 -0.931 0.000 0.977 40 S HN 1.758 nan 8.310 nan 0.000 0.498 41 G N 2.694 111.359 108.800 -0.226 0.000 2.561 41 G HA2 -0.268 3.693 3.960 0.000 0.000 0.289 41 G HA3 -0.268 3.693 3.960 0.000 0.000 0.289 41 G C -0.476 174.355 174.900 -0.115 0.000 1.169 41 G CA 0.196 45.214 45.100 -0.136 0.000 0.980 41 G HN 0.575 nan 8.290 nan 0.000 0.550 42 E N 1.476 121.632 120.200 -0.074 0.000 2.672 42 E HA 0.054 4.404 4.350 0.000 0.000 0.234 42 E C 0.647 177.224 176.600 -0.038 0.000 1.162 42 E CA 0.347 56.721 56.400 -0.045 0.000 0.952 42 E CB -0.275 29.411 29.700 -0.022 0.000 0.987 42 E HN 0.411 nan 8.360 nan 0.000 0.507 43 L N 4.178 125.375 121.223 -0.044 0.000 2.437 43 L HA 0.013 4.353 4.340 0.000 0.000 0.243 43 L C 1.060 177.951 176.870 0.035 0.000 1.346 43 L CA -0.265 54.562 54.840 -0.022 0.000 1.233 43 L CB -0.676 41.330 42.059 -0.088 0.000 1.436 43 L HN 0.327 nan 8.230 nan 0.000 0.416 44 T N -3.642 110.958 114.554 0.077 0.000 2.898 44 T HA -0.054 4.297 4.350 0.000 0.000 0.301 44 T C 0.962 175.782 174.700 0.200 0.000 1.049 44 T CA -0.400 61.772 62.100 0.121 0.000 1.095 44 T CB 0.811 69.744 68.868 0.109 0.000 0.976 44 T HN 0.386 nan 8.240 nan 0.000 0.539 45 Y N 0.605 120.973 120.300 0.113 0.000 2.465 45 Y HA -0.108 4.442 4.550 0.000 0.000 0.289 45 Y C 2.244 178.268 175.900 0.207 0.000 1.150 45 Y CA 1.868 60.070 58.100 0.170 0.000 1.293 45 Y CB -0.057 38.472 38.460 0.115 0.000 0.977 45 Y HN 0.913 nan 8.280 nan 0.000 0.556 46 E N -0.421 119.847 120.200 0.114 0.000 2.166 46 E HA -0.086 4.265 4.350 0.000 0.000 0.192 46 E C 2.087 178.711 176.600 0.040 0.000 0.967 46 E CA 1.041 57.460 56.400 0.030 0.000 0.840 46 E CB 0.024 29.798 29.700 0.122 0.000 0.795 46 E HN 0.424 nan 8.360 nan 0.000 0.470 47 V N -0.964 119.019 119.914 0.115 0.000 2.871 47 V HA -0.064 4.056 4.120 0.000 0.000 0.256 47 V C 2.037 178.288 176.094 0.261 0.000 1.082 47 V CA 0.895 63.290 62.300 0.158 0.000 1.105 47 V CB -0.962 30.948 31.823 0.146 0.000 0.713 47 V HN 0.417 nan 8.190 nan 0.000 0.473 48 W N 0.588 121.915 121.300 0.046 0.000 2.408 48 W HA -0.052 4.608 4.660 0.000 0.000 0.311 48 W C 2.304 178.871 176.519 0.080 0.000 1.190 48 W CA 1.578 58.970 57.345 0.078 0.000 1.321 48 W CB 0.060 29.543 29.460 0.037 0.000 1.143 48 W HN 0.298 nan 8.180 nan 0.000 0.501 49 I N 1.241 121.737 120.570 -0.124 0.000 2.493 49 I HA -0.157 4.013 4.170 0.000 0.000 0.254 49 I C 2.404 178.439 176.117 -0.137 0.000 1.160 49 I CA 1.705 62.850 61.300 -0.259 0.000 1.445 49 I CB -0.752 36.983 38.000 -0.442 0.000 1.086 49 I HN 0.015 nan 8.210 nan 0.000 0.433 50 G N 0.417 109.179 108.800 -0.064 0.000 2.402 50 G HA2 -0.334 3.626 3.960 0.000 0.000 0.216 50 G HA3 -0.334 3.626 3.960 0.000 0.000 0.216 50 G C 1.512 176.386 174.900 -0.044 0.000 1.162 50 G CA 0.622 45.706 45.100 -0.027 0.000 0.777 50 G HN 0.439 nan 8.290 nan 0.000 0.539 51 F N 0.821 120.635 119.950 -0.227 0.000 2.095 51 F HA 0.031 4.558 4.527 0.000 0.000 0.298 51 F C 1.901 177.404 175.800 -0.495 0.000 1.104 51 F CA 1.110 58.860 58.000 -0.418 0.000 1.232 51 F CB -0.212 38.312 39.000 -0.794 0.000 0.987 51 F HN 0.100 nan 8.300 nan 0.000 0.475 52 F N -0.145 119.484 119.950 -0.535 0.000 2.811 52 F HA 0.219 4.746 4.527 0.000 0.000 0.301 52 F C 2.119 177.704 175.800 -0.358 0.000 1.151 52 F CA 0.552 58.221 58.000 -0.552 0.000 1.412 52 F CB -0.594 38.072 39.000 -0.556 0.000 1.113 52 F HN 0.086 nan 8.300 nan 0.000 0.579 53 A N -1.223 121.508 122.820 -0.148 0.000 2.030 53 A HA 0.020 4.340 4.320 0.000 0.000 0.215 53 A C 1.481 178.995 177.584 -0.118 0.000 1.164 53 A CA 0.271 52.248 52.037 -0.101 0.000 0.697 53 A CB -0.511 18.446 19.000 -0.071 0.000 0.827 53 A HN 0.132 nan 8.150 nan 0.000 0.457 54 S N 0.043 115.637 115.700 -0.176 0.000 2.563 54 S HA 0.278 4.748 4.470 0.000 0.000 0.294 54 S C 1.432 175.969 174.600 -0.104 0.000 1.279 54 S CA 0.205 58.324 58.200 -0.135 0.000 1.069 54 S CB 0.787 63.881 63.200 -0.176 0.000 0.828 54 S HN 0.824 nan 8.310 nan 0.000 0.497 55 A N 5.520 128.315 122.820 -0.041 0.000 1.908 55 A HA -0.047 4.273 4.320 0.000 0.000 0.218 55 A C 1.800 179.365 177.584 -0.032 0.000 1.181 55 A CA 1.681 53.697 52.037 -0.036 0.000 0.627 55 A CB -0.987 18.006 19.000 -0.012 0.000 0.818 55 A HN 0.975 nan 8.150 nan 0.000 0.445 56 F N 1.148 121.025 119.950 -0.121 0.000 2.095 56 F HA -0.183 4.344 4.527 0.000 0.000 0.298 56 F C 2.567 178.281 175.800 -0.143 0.000 1.104 56 F CA 2.338 60.267 58.000 -0.119 0.000 1.232 56 F CB -0.381 38.573 39.000 -0.076 0.000 0.987 56 F HN 0.217 nan 8.300 nan 0.000 0.475 57 T N 0.160 114.691 114.554 -0.038 0.000 2.777 57 T HA -0.153 4.198 4.350 0.000 0.000 0.266 57 T C 1.918 176.497 174.700 -0.201 0.000 1.040 57 T CA 1.378 63.321 62.100 -0.261 0.000 1.141 57 T CB -0.179 68.144 68.868 -0.908 0.000 0.868 57 T HN 0.202 nan 8.240 nan 0.000 0.444 58 K N 0.510 120.805 120.400 -0.175 0.000 2.009 58 K HA -0.071 4.249 4.320 0.000 0.000 0.210 58 K C 2.339 178.856 176.600 -0.138 0.000 1.049 58 K CA 1.146 57.358 56.287 -0.125 0.000 0.929 58 K CB -0.530 31.900 32.500 -0.116 0.000 0.714 58 K HN 0.113 nan 8.250 nan 0.000 0.440 59 V N 1.025 120.840 119.914 -0.164 0.000 2.270 59 V HA -0.233 3.887 4.120 0.000 0.000 0.245 59 V C 1.948 177.950 176.094 -0.154 0.000 1.043 59 V CA 1.647 63.835 62.300 -0.186 0.000 1.014 59 V CB -0.449 31.231 31.823 -0.237 0.000 0.645 59 V HN 0.294 nan 8.190 nan 0.000 0.447 60 F N 0.548 120.257 119.950 -0.403 0.000 2.154 60 F HA -0.282 4.245 4.527 0.000 0.000 0.301 60 F C 2.472 178.121 175.800 -0.251 0.000 1.087 60 F CA 1.771 59.558 58.000 -0.355 0.000 1.274 60 F CB 0.046 38.751 39.000 -0.492 0.000 1.009 60 F HN 0.185 nan 8.300 nan 0.000 0.485 61 T N 1.015 115.596 114.554 0.044 0.000 2.770 61 T HA -0.146 4.204 4.350 0.000 0.000 0.263 61 T C 1.919 176.488 174.700 -0.217 0.000 1.039 61 T CA 1.283 63.295 62.100 -0.146 0.000 1.142 61 T CB -0.374 68.540 68.868 0.077 0.000 0.868 61 T HN 0.183 nan 8.240 nan 0.000 0.435 62 L N 0.542 121.669 121.223 -0.160 0.000 2.017 62 L HA -0.063 4.278 4.340 0.000 0.000 0.208 62 L C 2.433 179.326 176.870 0.038 0.000 1.073 62 L CA 0.849 55.592 54.840 -0.162 0.000 0.745 62 L CB -0.556 41.330 42.059 -0.289 0.000 0.894 62 L HN 0.215 nan 8.230 nan 0.000 0.432 63 L N 0.152 121.395 121.223 0.033 0.000 2.043 63 L HA -0.240 4.100 4.340 0.000 0.000 0.212 63 L C 2.575 179.481 176.870 0.059 0.000 1.075 63 L CA 2.100 56.986 54.840 0.077 0.000 0.752 63 L CB -0.603 41.437 42.059 -0.031 0.000 0.891 63 L HN 0.186 nan 8.230 nan 0.000 0.432 64 A N -0.915 121.831 122.820 -0.122 0.000 1.930 64 A HA -0.130 4.190 4.320 0.000 0.000 0.217 64 A C 2.248 179.747 177.584 -0.141 0.000 1.175 64 A CA 1.838 53.708 52.037 -0.278 0.000 0.627 64 A CB -0.779 17.594 19.000 -1.045 0.000 0.815 64 A HN 0.507 nan 8.150 nan 0.000 0.443 65 L N -2.189 118.961 121.223 -0.122 0.000 2.072 65 L HA -0.097 4.243 4.340 0.000 0.000 0.205 65 L C 2.382 179.235 176.870 -0.028 0.000 1.079 65 L CA 1.014 55.806 54.840 -0.081 0.000 0.752 65 L CB -0.440 41.536 42.059 -0.139 0.000 0.906 65 L HN 0.380 nan 8.230 nan 0.000 0.436 66 F N -0.143 119.816 119.950 0.016 0.000 2.095 66 F HA -0.260 4.267 4.527 0.000 0.000 0.298 66 F C 2.758 178.590 175.800 0.054 0.000 1.104 66 F CA 1.711 59.740 58.000 0.048 0.000 1.232 66 F CB -0.693 38.329 39.000 0.036 0.000 0.987 66 F HN -0.032 nan 8.300 nan 0.000 0.475 67 S N 0.435 116.268 115.700 0.221 0.000 2.374 67 S HA -0.204 4.266 4.470 0.000 0.000 0.227 67 S C 2.125 176.820 174.600 0.158 0.000 1.037 67 S CA 1.484 59.776 58.200 0.153 0.000 1.024 67 S CB -0.579 62.675 63.200 0.090 0.000 0.861 67 S HN 0.289 nan 8.310 nan 0.000 0.456 68 I N 0.938 121.584 120.570 0.126 0.000 2.142 68 I HA -0.186 3.985 4.170 0.000 0.000 0.240 68 I C 2.349 178.590 176.117 0.206 0.000 1.078 68 I CA 0.782 62.176 61.300 0.157 0.000 1.343 68 I CB -0.471 37.614 38.000 0.141 0.000 1.046 68 I HN 0.231 nan 8.210 nan 0.000 0.405 69 L N 1.230 122.555 121.223 0.170 0.000 2.010 69 L HA -0.277 4.063 4.340 0.000 0.000 0.219 69 L C 2.327 179.333 176.870 0.228 0.000 1.077 69 L CA 2.116 57.051 54.840 0.158 0.000 0.773 69 L CB -0.502 41.623 42.059 0.110 0.000 0.892 69 L HN 0.139 nan 8.230 nan 0.000 0.436 70 I N -1.767 118.942 120.570 0.231 0.000 2.110 70 I HA -0.305 3.865 4.170 0.000 0.000 0.236 70 I C 2.524 178.771 176.117 0.216 0.000 1.068 70 I CA 1.603 63.038 61.300 0.226 0.000 1.333 70 I CB -0.639 37.459 38.000 0.162 0.000 1.054 70 I HN 0.422 nan 8.210 nan 0.000 0.402 71 H N 1.028 120.160 119.070 0.104 0.000 2.289 71 H HA -0.231 4.325 4.556 0.000 0.000 0.296 71 H C 2.191 177.575 175.328 0.094 0.000 1.091 71 H CA 2.250 58.339 56.048 0.069 0.000 1.274 71 H CB 0.003 29.802 29.762 0.062 0.000 1.364 71 H HN 0.343 nan 8.280 nan 0.000 0.490 72 A N 1.020 124.040 122.820 0.334 0.000 1.930 72 A HA -0.180 4.140 4.320 0.000 0.000 0.217 72 A C 2.460 180.201 177.584 0.262 0.000 1.175 72 A CA 1.263 53.470 52.037 0.284 0.000 0.627 72 A CB -1.424 17.740 19.000 0.274 0.000 0.815 72 A HN 0.858 nan 8.150 nan 0.000 0.443 73 W N 0.690 122.032 121.300 0.070 0.000 2.354 73 W HA -0.198 4.462 4.660 0.000 0.000 0.315 73 W C 1.721 178.282 176.519 0.071 0.000 1.206 73 W CA 1.552 58.930 57.345 0.056 0.000 1.290 73 W CB -0.289 29.185 29.460 0.024 0.000 1.152 73 W HN 0.299 nan 8.180 nan 0.000 0.489 74 I N 1.638 122.016 120.570 -0.319 0.000 2.113 74 I HA -0.314 3.857 4.170 0.000 0.000 0.242 74 I C 2.762 178.744 176.117 -0.225 0.000 1.064 74 I CA 2.000 63.035 61.300 -0.442 0.000 1.320 74 I CB -1.387 36.438 38.000 -0.292 0.000 1.028 74 I HN 0.144 nan 8.210 nan 0.000 0.406 75 G N 0.594 109.303 108.800 -0.152 0.000 2.459 75 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 75 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 75 G C 1.610 176.499 174.900 -0.017 0.000 1.183 75 G CA 0.544 45.594 45.100 -0.084 0.000 0.776 75 G HN 0.132 nan 8.290 nan 0.000 0.552 76 M N -0.769 118.851 119.600 0.033 0.000 2.213 76 M HA -0.003 4.478 4.480 0.000 0.000 0.263 76 M C 2.139 178.446 176.300 0.012 0.000 1.062 76 M CA 0.504 55.849 55.300 0.075 0.000 1.105 76 M CB -1.037 31.676 32.600 0.188 0.000 1.385 76 M HN 0.593 nan 8.290 nan 0.000 0.417 77 W N 1.869 122.962 121.300 -0.346 0.000 2.358 77 W HA -0.206 4.454 4.660 0.000 0.000 0.303 77 W C 2.265 178.622 176.519 -0.270 0.000 1.208 77 W CA 1.604 58.678 57.345 -0.453 0.000 1.274 77 W CB -0.289 28.620 29.460 -0.919 0.000 1.138 77 W HN 0.315 nan 8.180 nan 0.000 0.515 78 Q N -0.202 119.537 119.800 -0.101 0.000 2.096 78 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 78 Q C 2.101 177.898 176.000 -0.338 0.000 0.982 78 Q CA 2.258 57.907 55.803 -0.256 0.000 0.850 78 Q CB -0.848 27.855 28.738 -0.058 0.000 0.901 78 Q HN 0.258 nan 8.270 nan 0.000 0.422 79 V N 1.411 121.209 119.914 -0.195 0.000 2.261 79 V HA -0.268 3.852 4.120 0.000 0.000 0.246 79 V C 2.286 178.256 176.094 -0.206 0.000 1.047 79 V CA 1.651 63.865 62.300 -0.143 0.000 1.015 79 V CB -0.669 31.187 31.823 0.055 0.000 0.642 79 V HN 0.322 nan 8.190 nan 0.000 0.446 80 L N 0.802 121.921 121.223 -0.173 0.000 2.042 80 L HA -0.182 4.158 4.340 0.000 0.000 0.210 80 L C 2.602 179.301 176.870 -0.285 0.000 1.076 80 L CA 2.144 56.894 54.840 -0.150 0.000 0.749 80 L CB -1.050 40.943 42.059 -0.111 0.000 0.893 80 L HN 0.600 nan 8.230 nan 0.000 0.432 81 T N -5.292 108.954 114.554 -0.514 0.000 3.160 81 T HA -0.038 4.312 4.350 0.000 0.000 0.257 81 T C 1.160 175.595 174.700 -0.442 0.000 1.147 81 T CA 0.486 62.260 62.100 -0.543 0.000 1.064 81 T CB -0.088 68.231 68.868 -0.914 0.000 0.949 81 T HN 0.170 nan 8.240 nan 0.000 0.526 82 D N 0.228 120.317 120.400 -0.519 0.000 2.259 82 D HA 0.136 4.777 4.640 0.000 0.000 0.216 82 D C 1.150 177.163 176.300 -0.478 0.000 0.961 82 D CA 0.844 54.476 54.000 -0.613 0.000 0.878 82 D CB 0.024 40.207 40.800 -1.028 0.000 1.009 82 D HN 0.475 nan 8.370 nan 0.000 0.490 83 Y N 0.052 120.293 120.300 -0.099 0.000 2.500 83 Y HA 0.215 4.765 4.550 0.000 0.000 0.284 83 Y C 1.011 176.876 175.900 -0.059 0.000 1.118 83 Y CA -0.130 57.931 58.100 -0.066 0.000 1.241 83 Y CB 0.004 38.433 38.460 -0.051 0.000 1.171 83 Y HN -0.308 nan 8.280 nan 0.000 0.540 84 V N 3.004 122.953 119.914 0.059 0.000 2.299 84 V HA 0.138 4.258 4.120 0.000 0.000 0.255 84 V C 0.810 176.897 176.094 -0.012 0.000 1.100 84 V CA -0.598 61.719 62.300 0.029 0.000 0.938 84 V CB 0.650 32.488 31.823 0.025 0.000 1.139 84 V HN 0.165 nan 8.190 nan 0.000 0.490 85 K N 3.996 124.394 120.400 -0.003 0.000 2.007 85 K HA 0.104 4.424 4.320 0.000 0.000 0.206 85 K C -1.112 175.483 176.600 -0.008 0.000 1.047 85 K CA 0.551 56.829 56.287 -0.016 0.000 0.937 85 K CB -1.203 31.292 32.500 -0.008 0.000 0.718 85 K HN 0.494 nan 8.250 nan 0.000 0.438 86 P HA -0.066 nan 4.420 nan 0.000 0.261 86 P C 0.800 178.107 177.300 0.012 0.000 1.183 86 P CA 0.090 63.195 63.100 0.008 0.000 0.761 86 P CB 0.349 32.056 31.700 0.011 0.000 0.785 87 L N 4.905 126.136 121.223 0.015 0.000 1.989 87 L HA -0.224 4.116 4.340 0.000 0.000 0.211 87 L C 2.144 179.033 176.870 0.030 0.000 1.071 87 L CA 2.534 57.388 54.840 0.024 0.000 0.749 87 L CB -1.373 40.701 42.059 0.026 0.000 0.890 87 L HN 0.459 nan 8.230 nan 0.000 0.431 88 A N -0.333 122.502 122.820 0.025 0.000 1.842 88 A HA -0.287 4.033 4.320 0.000 0.000 0.217 88 A C 2.267 179.869 177.584 0.029 0.000 1.206 88 A CA 2.320 54.373 52.037 0.026 0.000 0.630 88 A CB -1.468 17.544 19.000 0.020 0.000 0.839 88 A HN 0.537 nan 8.150 nan 0.000 0.447 89 L N -0.197 121.041 121.223 0.025 0.000 2.089 89 L HA -0.222 4.119 4.340 0.000 0.000 0.213 89 L C 2.421 179.313 176.870 0.036 0.000 1.079 89 L CA 2.702 57.558 54.840 0.027 0.000 0.758 89 L CB -0.670 41.402 42.059 0.022 0.000 0.891 89 L HN 0.499 nan 8.230 nan 0.000 0.433 90 R N -0.985 119.537 120.500 0.037 0.000 2.062 90 R HA -0.065 4.275 4.340 0.000 0.000 0.229 90 R C 2.349 178.697 176.300 0.080 0.000 1.128 90 R CA 1.505 57.634 56.100 0.047 0.000 0.960 90 R CB -0.262 30.053 30.300 0.025 0.000 0.855 90 R HN 0.450 nan 8.270 nan 0.000 0.432 91 L N 0.222 121.492 121.223 0.079 0.000 2.042 91 L HA -0.232 4.108 4.340 0.000 0.000 0.210 91 L C 2.523 179.438 176.870 0.075 0.000 1.076 91 L CA 1.010 55.906 54.840 0.094 0.000 0.749 91 L CB -0.377 41.728 42.059 0.076 0.000 0.893 91 L HN 0.290 nan 8.230 nan 0.000 0.432 92 M N -0.419 119.213 119.600 0.053 0.000 2.108 92 M HA -0.200 4.281 4.480 0.000 0.000 0.261 92 M C 2.355 178.682 176.300 0.045 0.000 1.066 92 M CA 1.794 57.117 55.300 0.039 0.000 1.107 92 M CB -1.085 31.532 32.600 0.029 0.000 1.356 92 M HN 0.226 nan 8.290 nan 0.000 0.406 93 L N -0.637 120.623 121.223 0.061 0.000 2.093 93 L HA -0.233 4.107 4.340 0.000 0.000 0.208 93 L C 2.531 179.465 176.870 0.106 0.000 1.085 93 L CA 1.133 56.016 54.840 0.072 0.000 0.755 93 L CB -0.534 41.570 42.059 0.075 0.000 0.904 93 L HN 0.381 nan 8.230 nan 0.000 0.435 94 Q N -0.624 119.267 119.800 0.152 0.000 2.119 94 Q HA -0.228 4.112 4.340 0.000 0.000 0.201 94 Q C 2.175 178.207 176.000 0.052 0.000 0.972 94 Q CA 1.217 57.158 55.803 0.230 0.000 0.847 94 Q CB -0.160 28.809 28.738 0.385 0.000 0.903 94 Q HN 0.310 nan 8.270 nan 0.000 0.433 95 L N 0.055 121.290 121.223 0.020 0.000 1.989 95 L HA -0.188 4.152 4.340 0.000 0.000 0.211 95 L C 2.075 178.910 176.870 -0.058 0.000 1.071 95 L CA 1.613 56.427 54.840 -0.042 0.000 0.749 95 L CB -0.754 41.293 42.059 -0.019 0.000 0.890 95 L HN 0.012 nan 8.230 nan 0.000 0.431 96 V N 0.182 120.083 119.914 -0.022 0.000 2.219 96 V HA -0.375 3.745 4.120 0.000 0.000 0.248 96 V C 2.549 178.612 176.094 -0.051 0.000 1.053 96 V CA 2.464 64.746 62.300 -0.030 0.000 1.009 96 V CB -0.610 31.211 31.823 -0.003 0.000 0.636 96 V HN 0.471 nan 8.190 nan 0.000 0.445 97 I N -0.276 120.291 120.570 -0.006 0.000 2.185 97 I HA -0.291 3.879 4.170 0.000 0.000 0.246 97 I C 2.332 178.396 176.117 -0.088 0.000 1.088 97 I CA 1.604 62.909 61.300 0.008 0.000 1.347 97 I CB -0.558 37.537 38.000 0.159 0.000 1.041 97 I HN 0.197 nan 8.210 nan 0.000 0.415 98 V N 0.223 120.029 119.914 -0.180 0.000 2.283 98 V HA -0.197 3.923 4.120 0.000 0.000 0.243 98 V C 2.441 178.390 176.094 -0.242 0.000 1.039 98 V CA 1.434 63.538 62.300 -0.327 0.000 1.016 98 V CB -0.345 31.145 31.823 -0.555 0.000 0.650 98 V HN 0.208 nan 8.190 nan 0.000 0.449 99 V N 0.672 120.474 119.914 -0.186 0.000 2.324 99 V HA -0.333 3.788 4.120 0.000 0.000 0.250 99 V C 2.741 178.735 176.094 -0.167 0.000 1.060 99 V CA 2.201 64.414 62.300 -0.146 0.000 1.042 99 V CB -1.340 30.422 31.823 -0.101 0.000 0.650 99 V HN 0.565 nan 8.190 nan 0.000 0.450 100 A N -0.313 122.384 122.820 -0.204 0.000 1.865 100 A HA -0.215 4.105 4.320 0.000 0.000 0.217 100 A C 2.246 179.474 177.584 -0.593 0.000 1.191 100 A CA 2.146 53.986 52.037 -0.328 0.000 0.623 100 A CB -0.641 18.175 19.000 -0.308 0.000 0.826 100 A HN 0.492 nan 8.150 nan 0.000 0.444 101 L N -0.493 120.435 121.223 -0.492 0.000 2.079 101 L HA -0.178 4.162 4.340 0.000 0.000 0.210 101 L C 2.521 179.272 176.870 -0.199 0.000 1.081 101 L CA 1.156 55.745 54.840 -0.418 0.000 0.752 101 L CB -0.344 41.609 42.059 -0.177 0.000 0.896 101 L HN 0.283 nan 8.230 nan 0.000 0.433 102 V N -1.374 118.441 119.914 -0.165 0.000 2.453 102 V HA -0.215 3.905 4.120 0.000 0.000 0.247 102 V C 2.361 178.438 176.094 -0.028 0.000 1.048 102 V CA 1.186 63.430 62.300 -0.093 0.000 1.049 102 V CB -0.124 31.638 31.823 -0.102 0.000 0.672 102 V HN 0.175 nan 8.190 nan 0.000 0.457 103 V N -0.730 119.168 119.914 -0.028 0.000 2.255 103 V HA -0.302 3.818 4.120 0.000 0.000 0.247 103 V C 2.319 178.558 176.094 0.241 0.000 1.051 103 V CA 2.219 64.564 62.300 0.075 0.000 1.018 103 V CB -0.821 31.030 31.823 0.047 0.000 0.641 103 V HN 0.457 nan 8.190 nan 0.000 0.445 104 Y N 0.115 120.439 120.300 0.041 0.000 2.062 104 Y HA -0.287 4.264 4.550 0.000 0.000 0.273 104 Y C 2.574 178.508 175.900 0.056 0.000 1.206 104 Y CA 1.625 59.766 58.100 0.068 0.000 1.125 104 Y CB -1.458 37.022 38.460 0.033 0.000 0.951 104 Y HN 0.092 nan 8.280 nan 0.000 0.501 105 V N -0.121 119.886 119.914 0.156 0.000 2.453 105 V HA -0.253 3.867 4.120 0.000 0.000 0.247 105 V C 2.368 178.538 176.094 0.128 0.000 1.048 105 V CA 1.567 63.866 62.300 -0.001 0.000 1.049 105 V CB -0.576 31.103 31.823 -0.240 0.000 0.672 105 V HN 0.325 nan 8.190 nan 0.000 0.457 106 I N -1.039 119.610 120.570 0.131 0.000 2.286 106 I HA -0.234 3.936 4.170 0.000 0.000 0.245 106 I C 2.441 178.684 176.117 0.210 0.000 1.104 106 I CA 1.791 63.182 61.300 0.152 0.000 1.397 106 I CB -0.454 37.585 38.000 0.066 0.000 1.072 106 I HN 0.353 nan 8.210 nan 0.000 0.417 107 Y N 2.017 122.374 120.300 0.094 0.000 2.274 107 Y HA -0.147 4.404 4.550 0.000 0.000 0.290 107 Y C 2.326 178.263 175.900 0.061 0.000 1.145 107 Y CA 1.364 59.509 58.100 0.075 0.000 1.203 107 Y CB -0.665 37.837 38.460 0.070 0.000 0.984 107 Y HN 0.066 nan 8.280 nan 0.000 0.533 108 G N -1.003 107.798 108.800 0.002 0.000 2.408 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 108 G C 1.603 176.425 174.900 -0.130 0.000 1.150 108 G CA 0.618 45.645 45.100 -0.122 0.000 0.776 108 G HN 0.456 nan 8.290 nan 0.000 0.542 109 F N 0.287 120.172 119.950 -0.107 0.000 2.202 109 F HA -0.071 4.456 4.527 0.000 0.000 0.301 109 F C 2.716 178.460 175.800 -0.094 0.000 1.082 109 F CA 0.773 58.726 58.000 -0.077 0.000 1.313 109 F CB 0.179 39.151 39.000 -0.047 0.000 1.024 109 F HN 0.009 nan 8.300 nan 0.000 0.495 110 V N -1.528 118.416 119.914 0.049 0.000 2.446 110 V HA -0.175 3.946 4.120 0.000 0.000 0.244 110 V C 2.098 178.105 176.094 -0.146 0.000 1.039 110 V CA 1.032 63.311 62.300 -0.035 0.000 1.045 110 V CB -0.048 31.754 31.823 -0.035 0.000 0.681 110 V HN 0.066 nan 8.190 nan 0.000 0.459 111 V N 0.721 120.446 119.914 -0.314 0.000 2.237 111 V HA -0.204 3.916 4.120 0.000 0.000 0.245 111 V C 2.533 178.514 176.094 -0.189 0.000 1.046 111 V CA 2.470 64.581 62.300 -0.316 0.000 1.007 111 V CB -0.337 31.207 31.823 -0.464 0.000 0.638 111 V HN 0.545 nan 8.190 nan 0.000 0.445 112 V N -2.748 117.065 119.914 -0.168 0.000 2.488 112 V HA -0.089 4.031 4.120 0.000 0.000 0.246 112 V C 2.531 178.576 176.094 -0.083 0.000 1.046 112 V CA 1.936 64.166 62.300 -0.118 0.000 1.053 112 V CB -1.615 30.149 31.823 -0.097 0.000 0.679 112 V HN 0.613 nan 8.190 nan 0.000 0.458 113 W N 1.102 122.362 121.300 -0.066 0.000 2.350 113 W HA 0.182 4.842 4.660 0.000 0.000 0.289 113 W C 2.041 178.553 176.519 -0.013 0.000 1.215 113 W CA 0.818 58.154 57.345 -0.015 0.000 1.236 113 W CB -1.140 28.357 29.460 0.061 0.000 1.130 113 W HN 0.629 nan 8.180 nan 0.000 0.541 114 G N 0.119 108.903 108.800 -0.026 0.000 3.882 114 G HA2 0.424 4.384 3.960 0.000 0.000 0.283 114 G HA3 0.424 4.384 3.960 0.000 0.000 0.283 114 G C -0.453 174.433 174.900 -0.024 0.000 1.283 114 G CA 0.518 45.608 45.100 -0.018 0.000 1.402 114 G HN 0.387 nan 8.290 nan 0.000 0.618 115 V N 0.000 119.896 119.914 -0.029 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 115 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556