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 2wu2_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 0.000 175.537 175.510 0.045 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 -0.412 108.412 108.800 0.040 0.000 2.408 12 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.217 12 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.217 12 G C 0.986 175.940 174.900 0.090 0.000 1.150 12 G CA 1.340 46.473 45.100 0.056 0.000 0.776 12 G HN 0.351 nan 8.290 nan 0.000 0.542 13 V N 0.166 120.125 119.914 0.074 0.000 2.358 13 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 13 V C 2.353 178.564 176.094 0.195 0.000 1.047 13 V CA 1.985 64.345 62.300 0.100 0.000 1.035 13 V CB -0.779 31.074 31.823 0.050 0.000 0.658 13 V HN 0.539 nan 8.190 nan 0.000 0.452 14 H N 0.272 119.375 119.070 0.054 0.000 2.265 14 H HA -0.233 4.323 4.556 -0.000 0.000 0.295 14 H C 2.285 177.645 175.328 0.052 0.000 1.084 14 H CA 2.219 58.293 56.048 0.043 0.000 1.261 14 H CB 0.043 29.809 29.762 0.007 0.000 1.360 14 H HN 0.389 nan 8.280 nan 0.000 0.487 15 D N 0.090 120.497 120.400 0.011 0.000 2.106 15 D HA -0.188 4.452 4.640 -0.000 0.000 0.191 15 D C 2.065 178.363 176.300 -0.003 0.000 0.997 15 D CA 1.107 55.068 54.000 -0.063 0.000 0.834 15 D CB -0.854 39.914 40.800 -0.054 0.000 0.956 15 D HN 0.327 nan 8.370 nan 0.000 0.448 16 F N 0.981 120.900 119.950 -0.052 0.000 2.120 16 F HA -0.175 4.352 4.527 -0.000 0.000 0.300 16 F C 2.223 178.006 175.800 -0.028 0.000 1.095 16 F CA 1.301 59.283 58.000 -0.030 0.000 1.249 16 F CB -0.177 38.820 39.000 -0.004 0.000 0.995 16 F HN -0.081 nan 8.300 nan 0.000 0.480 17 I N -0.401 120.243 120.570 0.124 0.000 2.353 17 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 17 I C 2.259 178.339 176.117 -0.062 0.000 1.119 17 I CA 0.863 62.184 61.300 0.036 0.000 1.417 17 I CB -0.392 37.674 38.000 0.109 0.000 1.078 17 I HN 0.164 nan 8.210 nan 0.000 0.421 18 L N -0.182 120.976 121.223 -0.110 0.000 2.093 18 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 18 L C 2.567 179.406 176.870 -0.052 0.000 1.085 18 L CA 0.853 55.629 54.840 -0.108 0.000 0.755 18 L CB -0.493 41.450 42.059 -0.194 0.000 0.904 18 L HN 0.080 nan 8.230 nan 0.000 0.435 19 V N -0.038 119.812 119.914 -0.106 0.000 2.332 19 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 19 V C 2.594 178.700 176.094 0.020 0.000 1.055 19 V CA 1.878 64.117 62.300 -0.102 0.000 1.038 19 V CB -0.527 31.140 31.823 -0.259 0.000 0.651 19 V HN 0.412 nan 8.190 nan 0.000 0.450 20 R N -0.251 120.185 120.500 -0.106 0.000 2.093 20 R HA 0.046 4.386 4.340 -0.000 0.000 0.224 20 R C 2.414 178.711 176.300 -0.005 0.000 1.101 20 R CA 1.242 57.295 56.100 -0.079 0.000 0.979 20 R CB -0.606 29.578 30.300 -0.193 0.000 0.877 20 R HN 0.518 nan 8.270 nan 0.000 0.441 21 A N 0.662 123.481 122.820 -0.001 0.000 1.883 21 A HA -0.205 4.114 4.320 -0.000 0.000 0.217 21 A C 2.211 179.822 177.584 0.045 0.000 1.186 21 A CA 2.221 54.271 52.037 0.021 0.000 0.624 21 A CB -1.106 17.903 19.000 0.014 0.000 0.822 21 A HN 0.495 nan 8.150 nan 0.000 0.444 22 T N -2.086 112.512 114.554 0.073 0.000 2.857 22 T HA 0.153 4.503 4.350 -0.000 0.000 0.266 22 T C 1.971 176.689 174.700 0.031 0.000 1.048 22 T CA 1.449 63.599 62.100 0.083 0.000 1.139 22 T CB -0.582 68.374 68.868 0.148 0.000 0.874 22 T HN 0.577 nan 8.240 nan 0.000 0.455 23 A N 1.794 124.643 122.820 0.048 0.000 1.908 23 A HA 0.041 4.360 4.320 -0.000 0.000 0.218 23 A C 2.357 179.947 177.584 0.010 0.000 1.181 23 A CA 1.495 53.515 52.037 -0.030 0.000 0.627 23 A CB -0.930 18.105 19.000 0.059 0.000 0.818 23 A HN 0.580 nan 8.150 nan 0.000 0.445 24 I N -0.558 120.034 120.570 0.037 0.000 2.127 24 I HA -0.237 3.933 4.170 -0.000 0.000 0.241 24 I C 2.381 178.550 176.117 0.087 0.000 1.075 24 I CA 1.339 62.672 61.300 0.056 0.000 1.334 24 I CB -0.433 37.597 38.000 0.050 0.000 1.040 24 I HN 0.163 nan 8.210 nan 0.000 0.405 25 V N 1.011 120.979 119.914 0.091 0.000 2.287 25 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 25 V C 2.374 178.576 176.094 0.181 0.000 1.053 25 V CA 1.852 64.240 62.300 0.147 0.000 1.027 25 V CB -0.550 31.342 31.823 0.115 0.000 0.646 25 V HN 0.375 nan 8.190 nan 0.000 0.447 26 L N -0.571 120.706 121.223 0.089 0.000 2.093 26 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 26 L C 2.614 179.546 176.870 0.104 0.000 1.085 26 L CA 1.711 56.596 54.840 0.076 0.000 0.755 26 L CB -0.886 41.150 42.059 -0.038 0.000 0.904 26 L HN 0.350 nan 8.230 nan 0.000 0.435 27 T N 0.354 114.956 114.554 0.079 0.000 2.720 27 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 27 T C 1.944 176.715 174.700 0.119 0.000 1.037 27 T CA 1.315 63.464 62.100 0.081 0.000 1.144 27 T CB -0.237 68.671 68.868 0.067 0.000 0.864 27 T HN 0.195 nan 8.240 nan 0.000 0.444 28 L N -0.529 120.801 121.223 0.179 0.000 2.056 28 L HA -0.066 4.274 4.340 -0.000 0.000 0.207 28 L C 2.366 179.361 176.870 0.209 0.000 1.078 28 L CA 1.351 56.350 54.840 0.265 0.000 0.749 28 L CB -0.605 41.688 42.059 0.390 0.000 0.901 28 L HN 0.233 nan 8.230 nan 0.000 0.433 29 Y N 0.863 121.097 120.300 -0.110 0.000 2.128 29 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 29 Y C 2.388 178.192 175.900 -0.160 0.000 1.154 29 Y CA 1.519 59.277 58.100 -0.570 0.000 1.149 29 Y CB -0.236 37.914 38.460 -0.516 0.000 0.976 29 Y HN -0.009 nan 8.280 nan 0.000 0.505 30 I N -0.273 120.269 120.570 -0.047 0.000 2.163 30 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 30 I C 2.327 178.422 176.117 -0.037 0.000 1.085 30 I CA 1.748 63.014 61.300 -0.056 0.000 1.347 30 I CB -0.449 37.569 38.000 0.031 0.000 1.044 30 I HN 0.220 nan 8.210 nan 0.000 0.408 31 I N -0.464 120.124 120.570 0.029 0.000 2.163 31 I HA -0.369 3.800 4.170 -0.000 0.000 0.243 31 I C 2.576 178.742 176.117 0.081 0.000 1.085 31 I CA 1.703 63.042 61.300 0.065 0.000 1.347 31 I CB -0.556 37.508 38.000 0.107 0.000 1.044 31 I HN 0.226 nan 8.210 nan 0.000 0.408 32 Y N 1.122 121.397 120.300 -0.041 0.000 2.097 32 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 32 Y C 2.591 178.468 175.900 -0.039 0.000 1.152 32 Y CA 1.814 59.911 58.100 -0.006 0.000 1.136 32 Y CB -0.124 38.318 38.460 -0.029 0.000 0.975 32 Y HN 0.002 nan 8.280 nan 0.000 0.498 33 M N -0.839 118.636 119.600 -0.208 0.000 2.077 33 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 33 M C 2.255 178.607 176.300 0.087 0.000 1.070 33 M CA 1.362 56.583 55.300 -0.133 0.000 1.125 33 M CB -1.481 31.032 32.600 -0.144 0.000 1.339 33 M HN 0.233 nan 8.290 nan 0.000 0.409 34 V N 0.707 120.667 119.914 0.076 0.000 2.282 34 V HA -0.256 3.863 4.120 -0.000 0.000 0.249 34 V C 2.663 178.782 176.094 0.042 0.000 1.057 34 V CA 2.248 64.606 62.300 0.098 0.000 1.032 34 V CB -1.843 29.998 31.823 0.030 0.000 0.645 34 V HN 0.614 nan 8.190 nan 0.000 0.447 35 G N -0.804 107.983 108.800 -0.021 0.000 2.476 35 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 35 G C 1.514 176.332 174.900 -0.136 0.000 1.164 35 G CA 1.282 46.345 45.100 -0.062 0.000 0.768 35 G HN 0.504 nan 8.290 nan 0.000 0.560 36 F N 0.969 120.677 119.950 -0.404 0.000 2.046 36 F HA -0.018 4.509 4.527 -0.000 0.000 0.297 36 F C 2.353 177.884 175.800 -0.448 0.000 1.123 36 F CA 1.416 59.035 58.000 -0.634 0.000 1.199 36 F CB -0.589 37.606 39.000 -1.341 0.000 0.972 36 F HN 0.109 nan 8.300 nan 0.000 0.474 37 F N 0.743 120.387 119.950 -0.511 0.000 2.161 37 F HA -0.152 4.375 4.527 -0.000 0.000 0.300 37 F C 2.566 178.148 175.800 -0.363 0.000 1.089 37 F CA 1.564 59.292 58.000 -0.453 0.000 1.282 37 F CB -1.277 37.631 39.000 -0.153 0.000 1.010 37 F HN 0.106 nan 8.300 nan 0.000 0.485 38 A N -1.129 121.646 122.820 -0.075 0.000 2.206 38 A HA -0.009 4.311 4.320 -0.000 0.000 0.211 38 A C 1.718 179.222 177.584 -0.134 0.000 1.158 38 A CA 1.626 53.613 52.037 -0.083 0.000 0.761 38 A CB -0.936 18.035 19.000 -0.049 0.000 0.801 38 A HN 0.385 nan 8.150 nan 0.000 0.473 39 T N -4.301 110.119 114.554 -0.222 0.000 3.087 39 T HA 0.105 4.455 4.350 -0.000 0.000 0.283 39 T C 1.476 176.013 174.700 -0.272 0.000 0.956 39 T CA 0.764 62.744 62.100 -0.199 0.000 0.894 39 T CB -0.406 68.372 68.868 -0.150 0.000 1.160 39 T HN 0.441 nan 8.240 nan 0.000 0.532 40 S N 1.207 116.634 115.700 -0.455 0.000 2.414 40 S HA 0.438 4.908 4.470 -0.000 0.000 0.227 40 S C 1.808 176.251 174.600 -0.261 0.000 1.022 40 S CA 0.747 58.634 58.200 -0.521 0.000 0.958 40 S CB -0.917 61.657 63.200 -1.044 0.000 0.797 40 S HN 1.482 nan 8.310 nan 0.000 0.493 41 G N 1.837 110.515 108.800 -0.204 0.000 2.528 41 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.262 41 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.262 41 G C -0.654 174.191 174.900 -0.093 0.000 1.200 41 G CA -0.086 44.944 45.100 -0.116 0.000 0.951 41 G HN 0.515 nan 8.290 nan 0.000 0.566 42 E N 0.287 120.456 120.200 -0.053 0.000 2.868 42 E HA 0.021 4.371 4.350 -0.000 0.000 0.246 42 E C 0.180 176.771 176.600 -0.014 0.000 0.962 42 E CA 0.167 56.551 56.400 -0.026 0.000 0.955 42 E CB 0.541 30.238 29.700 -0.006 0.000 0.903 42 E HN 0.412 nan 8.360 nan 0.000 0.524 43 L N 5.025 126.242 121.223 -0.009 0.000 2.399 43 L HA 0.035 4.375 4.340 -0.000 0.000 0.257 43 L C 0.580 177.488 176.870 0.064 0.000 1.236 43 L CA 0.148 55.001 54.840 0.022 0.000 1.144 43 L CB -0.167 41.882 42.059 -0.016 0.000 1.379 43 L HN 0.387 nan 8.230 nan 0.000 0.414 44 T N -1.453 113.167 114.554 0.110 0.000 2.874 44 T HA 0.076 4.426 4.350 -0.000 0.000 0.281 44 T C 1.152 176.003 174.700 0.252 0.000 0.994 44 T CA -0.192 61.998 62.100 0.149 0.000 1.015 44 T CB 0.629 69.574 68.868 0.129 0.000 1.028 44 T HN 0.378 nan 8.240 nan 0.000 0.523 45 Y N 0.986 121.370 120.300 0.140 0.000 2.128 45 Y HA -0.134 4.416 4.550 -0.000 0.000 0.284 45 Y C 2.525 178.574 175.900 0.248 0.000 1.154 45 Y CA 2.369 60.592 58.100 0.206 0.000 1.149 45 Y CB -0.454 38.088 38.460 0.137 0.000 0.976 45 Y HN 0.971 nan 8.280 nan 0.000 0.505 46 E N -0.286 119.959 120.200 0.077 0.000 2.085 46 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 46 E C 2.213 178.828 176.600 0.025 0.000 0.994 46 E CA 2.299 58.684 56.400 -0.024 0.000 0.801 46 E CB -0.338 29.400 29.700 0.064 0.000 0.743 46 E HN 0.468 nan 8.360 nan 0.000 0.453 47 V N -0.947 119.047 119.914 0.132 0.000 2.591 47 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 47 V C 2.045 178.324 176.094 0.307 0.000 1.053 47 V CA 1.463 63.879 62.300 0.192 0.000 1.068 47 V CB -0.982 30.962 31.823 0.202 0.000 0.689 47 V HN 0.513 nan 8.190 nan 0.000 0.462 48 W N 0.484 121.867 121.300 0.139 0.000 2.354 48 W HA -0.153 4.507 4.660 -0.000 0.000 0.315 48 W C 2.319 178.950 176.519 0.186 0.000 1.206 48 W CA 1.906 59.387 57.345 0.228 0.000 1.290 48 W CB -0.049 29.543 29.460 0.220 0.000 1.152 48 W HN 0.327 nan 8.180 nan 0.000 0.489 49 I N 1.223 121.788 120.570 -0.009 0.000 2.394 49 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 49 I C 2.613 178.658 176.117 -0.121 0.000 1.136 49 I CA 1.834 63.027 61.300 -0.179 0.000 1.425 49 I CB -0.857 36.903 38.000 -0.401 0.000 1.079 49 I HN 0.013 nan 8.210 nan 0.000 0.425 50 G N 0.400 109.160 108.800 -0.067 0.000 2.446 50 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.217 50 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.217 50 G C 1.575 176.426 174.900 -0.081 0.000 1.168 50 G CA 0.993 46.068 45.100 -0.043 0.000 0.771 50 G HN 0.455 nan 8.290 nan 0.000 0.551 51 F N 0.471 120.235 119.950 -0.310 0.000 2.186 51 F HA 0.170 4.696 4.527 -0.000 0.000 0.299 51 F C 1.873 177.267 175.800 -0.676 0.000 1.090 51 F CA 0.758 58.391 58.000 -0.612 0.000 1.307 51 F CB -0.087 38.177 39.000 -1.227 0.000 1.019 51 F HN 0.100 nan 8.300 nan 0.000 0.489 52 F N -0.234 119.318 119.950 -0.664 0.000 2.789 52 F HA 0.259 4.786 4.527 -0.000 0.000 0.300 52 F C 2.244 177.802 175.800 -0.403 0.000 1.132 52 F CA 0.570 58.182 58.000 -0.647 0.000 1.404 52 F CB -0.681 37.950 39.000 -0.616 0.000 1.114 52 F HN 0.056 nan 8.300 nan 0.000 0.584 53 A N -0.706 122.009 122.820 -0.175 0.000 2.016 53 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 53 A C 1.557 179.060 177.584 -0.134 0.000 1.162 53 A CA 0.684 52.649 52.037 -0.120 0.000 0.662 53 A CB -0.725 18.221 19.000 -0.091 0.000 0.812 53 A HN 0.204 nan 8.150 nan 0.000 0.450 54 S N 0.005 115.589 115.700 -0.193 0.000 2.537 54 S HA 0.341 4.811 4.470 -0.000 0.000 0.286 54 S C 1.299 175.830 174.600 -0.116 0.000 1.299 54 S CA 0.170 58.288 58.200 -0.137 0.000 1.067 54 S CB 0.998 64.112 63.200 -0.144 0.000 0.864 54 S HN 0.920 nan 8.310 nan 0.000 0.494 55 A N 5.206 127.994 122.820 -0.053 0.000 1.948 55 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 55 A C 1.771 179.322 177.584 -0.055 0.000 1.177 55 A CA 1.735 53.742 52.037 -0.050 0.000 0.636 55 A CB -1.086 17.902 19.000 -0.021 0.000 0.815 55 A HN 1.008 nan 8.150 nan 0.000 0.449 56 F N 1.216 121.081 119.950 -0.141 0.000 2.095 56 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 56 F C 2.602 178.295 175.800 -0.179 0.000 1.104 56 F CA 2.343 60.250 58.000 -0.156 0.000 1.232 56 F CB -0.554 38.377 39.000 -0.116 0.000 0.987 56 F HN 0.226 nan 8.300 nan 0.000 0.475 57 T N 0.339 114.819 114.554 -0.124 0.000 2.777 57 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 57 T C 1.940 176.499 174.700 -0.235 0.000 1.040 57 T CA 1.497 63.413 62.100 -0.308 0.000 1.141 57 T CB -0.203 68.112 68.868 -0.922 0.000 0.868 57 T HN 0.227 nan 8.240 nan 0.000 0.444 58 K N 0.609 120.885 120.400 -0.208 0.000 2.002 58 K HA -0.057 4.263 4.320 -0.000 0.000 0.209 58 K C 2.382 178.874 176.600 -0.180 0.000 1.048 58 K CA 1.128 57.318 56.287 -0.162 0.000 0.930 58 K CB -0.602 31.812 32.500 -0.144 0.000 0.714 58 K HN 0.143 nan 8.250 nan 0.000 0.438 59 V N 1.313 121.103 119.914 -0.206 0.000 2.261 59 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 59 V C 2.028 178.012 176.094 -0.184 0.000 1.047 59 V CA 1.711 63.879 62.300 -0.221 0.000 1.015 59 V CB -0.533 31.129 31.823 -0.268 0.000 0.642 59 V HN 0.282 nan 8.190 nan 0.000 0.446 60 F N 0.713 120.394 119.950 -0.449 0.000 2.120 60 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 60 F C 2.556 178.178 175.800 -0.296 0.000 1.095 60 F CA 1.777 59.542 58.000 -0.392 0.000 1.249 60 F CB -0.021 38.656 39.000 -0.539 0.000 0.995 60 F HN 0.195 nan 8.300 nan 0.000 0.480 61 T N 1.039 115.581 114.554 -0.020 0.000 2.777 61 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 61 T C 1.871 176.416 174.700 -0.258 0.000 1.040 61 T CA 1.354 63.338 62.100 -0.193 0.000 1.141 61 T CB -0.417 68.474 68.868 0.038 0.000 0.868 61 T HN 0.201 nan 8.240 nan 0.000 0.444 62 L N 0.394 121.493 121.223 -0.207 0.000 2.093 62 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 62 L C 2.381 179.253 176.870 0.002 0.000 1.085 62 L CA 0.544 55.257 54.840 -0.211 0.000 0.755 62 L CB -0.521 41.299 42.059 -0.399 0.000 0.904 62 L HN 0.198 nan 8.230 nan 0.000 0.435 63 L N 0.280 121.501 121.223 -0.003 0.000 2.046 63 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 63 L C 2.619 179.511 176.870 0.036 0.000 1.077 63 L CA 2.037 56.918 54.840 0.068 0.000 0.747 63 L CB -0.749 41.318 42.059 0.013 0.000 0.896 63 L HN 0.155 nan 8.230 nan 0.000 0.432 64 A N -0.578 122.137 122.820 -0.176 0.000 1.902 64 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 64 A C 2.271 179.762 177.584 -0.156 0.000 1.181 64 A CA 2.011 53.853 52.037 -0.325 0.000 0.623 64 A CB -0.892 17.478 19.000 -1.049 0.000 0.818 64 A HN 0.512 nan 8.150 nan 0.000 0.443 65 L N -2.188 118.949 121.223 -0.143 0.000 2.093 65 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 65 L C 2.460 179.302 176.870 -0.046 0.000 1.085 65 L CA 1.138 55.925 54.840 -0.088 0.000 0.755 65 L CB -0.542 41.440 42.059 -0.129 0.000 0.904 65 L HN 0.364 nan 8.230 nan 0.000 0.435 66 F N 0.136 120.098 119.950 0.020 0.000 2.095 66 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 66 F C 2.774 178.606 175.800 0.054 0.000 1.104 66 F CA 1.805 59.836 58.000 0.052 0.000 1.232 66 F CB -0.644 38.382 39.000 0.043 0.000 0.987 66 F HN -0.024 nan 8.300 nan 0.000 0.475 67 S N 0.231 116.062 115.700 0.217 0.000 2.382 67 S HA -0.165 4.305 4.470 -0.000 0.000 0.228 67 S C 2.113 176.799 174.600 0.144 0.000 1.027 67 S CA 1.255 59.544 58.200 0.147 0.000 0.991 67 S CB -0.533 62.715 63.200 0.080 0.000 0.823 67 S HN 0.276 nan 8.310 nan 0.000 0.469 68 I N 1.103 121.739 120.570 0.111 0.000 2.226 68 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 68 I C 2.279 178.523 176.117 0.212 0.000 1.100 68 I CA 0.678 62.066 61.300 0.147 0.000 1.374 68 I CB -0.307 37.765 38.000 0.121 0.000 1.057 68 I HN 0.239 nan 8.210 nan 0.000 0.413 69 L N 0.996 122.325 121.223 0.178 0.000 2.012 69 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 69 L C 2.280 179.293 176.870 0.238 0.000 1.073 69 L CA 1.988 56.931 54.840 0.172 0.000 0.748 69 L CB -0.498 41.616 42.059 0.093 0.000 0.891 69 L HN 0.136 nan 8.230 nan 0.000 0.431 70 I N -1.225 119.484 120.570 0.233 0.000 2.163 70 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 70 I C 2.556 178.810 176.117 0.228 0.000 1.081 70 I CA 1.596 63.033 61.300 0.229 0.000 1.353 70 I CB -0.504 37.600 38.000 0.173 0.000 1.054 70 I HN 0.425 nan 8.210 nan 0.000 0.407 71 H N 0.897 120.035 119.070 0.114 0.000 2.321 71 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 71 H C 2.189 177.574 175.328 0.096 0.000 1.087 71 H CA 1.921 58.015 56.048 0.077 0.000 1.319 71 H CB 0.087 29.887 29.762 0.063 0.000 1.379 71 H HN 0.304 nan 8.280 nan 0.000 0.501 72 A N 0.970 123.974 122.820 0.306 0.000 1.968 72 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 72 A C 2.390 180.109 177.584 0.224 0.000 1.169 72 A CA 0.984 53.169 52.037 0.246 0.000 0.638 72 A CB -1.313 17.853 19.000 0.277 0.000 0.812 72 A HN 0.836 nan 8.150 nan 0.000 0.446 73 W N 0.798 122.147 121.300 0.082 0.000 2.354 73 W HA -0.222 4.438 4.660 -0.000 0.000 0.315 73 W C 1.615 178.190 176.519 0.092 0.000 1.206 73 W CA 1.778 59.167 57.345 0.074 0.000 1.290 73 W CB -0.267 29.220 29.460 0.045 0.000 1.152 73 W HN 0.317 nan 8.180 nan 0.000 0.489 74 I N 1.473 121.894 120.570 -0.248 0.000 2.163 74 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 74 I C 2.816 178.803 176.117 -0.216 0.000 1.085 74 I CA 1.911 62.997 61.300 -0.357 0.000 1.347 74 I CB -1.273 36.596 38.000 -0.218 0.000 1.044 74 I HN 0.080 nan 8.210 nan 0.000 0.408 75 G N 0.593 109.295 108.800 -0.162 0.000 2.421 75 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 75 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 75 G C 1.624 176.480 174.900 -0.073 0.000 1.171 75 G CA 0.506 45.540 45.100 -0.111 0.000 0.775 75 G HN 0.122 nan 8.290 nan 0.000 0.543 76 M N -0.809 118.763 119.600 -0.046 0.000 2.229 76 M HA 0.051 4.530 4.480 -0.000 0.000 0.264 76 M C 2.124 178.346 176.300 -0.130 0.000 1.063 76 M CA 0.276 55.561 55.300 -0.024 0.000 1.114 76 M CB -1.086 31.572 32.600 0.096 0.000 1.387 76 M HN 0.577 nan 8.290 nan 0.000 0.420 77 W N 1.878 122.859 121.300 -0.533 0.000 2.388 77 W HA -0.191 4.469 4.660 -0.000 0.000 0.294 77 W C 2.199 178.504 176.519 -0.357 0.000 1.212 77 W CA 1.513 58.480 57.345 -0.630 0.000 1.271 77 W CB -0.175 28.618 29.460 -1.111 0.000 1.126 77 W HN 0.303 nan 8.180 nan 0.000 0.535 78 Q N -0.410 119.283 119.800 -0.178 0.000 2.119 78 Q HA -0.180 4.160 4.340 -0.000 0.000 0.201 78 Q C 2.134 177.902 176.000 -0.386 0.000 0.972 78 Q CA 1.947 57.582 55.803 -0.279 0.000 0.847 78 Q CB -0.517 28.181 28.738 -0.067 0.000 0.903 78 Q HN 0.199 nan 8.270 nan 0.000 0.433 79 V N 1.140 120.888 119.914 -0.276 0.000 2.343 79 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 79 V C 2.127 178.014 176.094 -0.344 0.000 1.051 79 V CA 1.584 63.720 62.300 -0.273 0.000 1.036 79 V CB -0.462 31.329 31.823 -0.053 0.000 0.654 79 V HN 0.344 nan 8.190 nan 0.000 0.451 80 L N 0.507 121.552 121.223 -0.297 0.000 2.156 80 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 80 L C 2.515 179.166 176.870 -0.364 0.000 1.095 80 L CA 1.813 56.506 54.840 -0.245 0.000 0.770 80 L CB -0.905 41.050 42.059 -0.174 0.000 0.914 80 L HN 0.542 nan 8.230 nan 0.000 0.439 81 T N -5.181 109.015 114.554 -0.596 0.000 3.148 81 T HA -0.021 4.329 4.350 -0.000 0.000 0.253 81 T C 1.130 175.556 174.700 -0.456 0.000 1.134 81 T CA 0.373 62.113 62.100 -0.599 0.000 1.051 81 T CB -0.055 68.219 68.868 -0.990 0.000 0.959 81 T HN 0.149 nan 8.240 nan 0.000 0.525 82 D N 0.328 120.413 120.400 -0.525 0.000 2.338 82 D HA 0.120 4.760 4.640 -0.000 0.000 0.224 82 D C 0.886 176.972 176.300 -0.357 0.000 0.967 82 D CA 0.785 54.450 54.000 -0.558 0.000 0.896 82 D CB 0.068 40.287 40.800 -0.968 0.000 1.028 82 D HN 0.459 nan 8.370 nan 0.000 0.493 83 Y N -0.218 120.017 120.300 -0.109 0.000 2.442 83 Y HA 0.287 4.837 4.550 -0.000 0.000 0.250 83 Y C 0.483 176.344 175.900 -0.065 0.000 1.113 83 Y CA -0.303 57.753 58.100 -0.073 0.000 1.273 83 Y CB 0.698 39.123 38.460 -0.058 0.000 1.138 83 Y HN -0.303 nan 8.280 nan 0.000 0.522 84 V N 1.863 121.794 119.914 0.029 0.000 2.284 84 V HA 0.271 4.391 4.120 -0.000 0.000 0.274 84 V C 0.576 176.655 176.094 -0.025 0.000 1.023 84 V CA -0.805 61.502 62.300 0.011 0.000 0.808 84 V CB 1.334 33.162 31.823 0.007 0.000 1.035 84 V HN 0.013 nan 8.190 nan 0.000 0.445 85 K N 2.961 123.355 120.400 -0.010 0.000 2.098 85 K HA 0.172 4.492 4.320 -0.000 0.000 0.203 85 K C -1.337 175.256 176.600 -0.011 0.000 1.051 85 K CA 0.369 56.644 56.287 -0.020 0.000 0.957 85 K CB -0.872 31.622 32.500 -0.010 0.000 0.738 85 K HN 0.480 nan 8.250 nan 0.000 0.447 86 P HA 0.018 nan 4.420 nan 0.000 0.271 86 P C 0.767 178.072 177.300 0.008 0.000 1.226 86 P CA -0.047 63.056 63.100 0.005 0.000 0.765 86 P CB 0.584 32.289 31.700 0.008 0.000 0.835 87 L N 4.593 125.823 121.223 0.011 0.000 1.994 87 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 87 L C 2.192 179.078 176.870 0.028 0.000 1.071 87 L CA 2.381 57.233 54.840 0.020 0.000 0.745 87 L CB -1.303 40.770 42.059 0.023 0.000 0.892 87 L HN 0.447 nan 8.230 nan 0.000 0.431 88 A N -0.674 122.161 122.820 0.025 0.000 1.908 88 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 88 A C 2.270 179.871 177.584 0.028 0.000 1.181 88 A CA 2.155 54.208 52.037 0.026 0.000 0.627 88 A CB -1.118 17.894 19.000 0.020 0.000 0.818 88 A HN 0.502 nan 8.150 nan 0.000 0.445 89 L N -0.413 120.825 121.223 0.024 0.000 2.046 89 L HA -0.100 4.239 4.340 -0.000 0.000 0.208 89 L C 2.453 179.343 176.870 0.034 0.000 1.077 89 L CA 2.376 57.231 54.840 0.026 0.000 0.747 89 L CB -0.549 41.522 42.059 0.020 0.000 0.896 89 L HN 0.465 nan 8.230 nan 0.000 0.432 90 R N -0.759 119.759 120.500 0.031 0.000 2.066 90 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 90 R C 2.309 178.654 176.300 0.075 0.000 1.131 90 R CA 1.823 57.944 56.100 0.036 0.000 0.955 90 R CB -0.367 29.936 30.300 0.005 0.000 0.851 90 R HN 0.419 nan 8.270 nan 0.000 0.432 91 L N 0.182 121.452 121.223 0.078 0.000 2.012 91 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 91 L C 2.650 179.571 176.870 0.085 0.000 1.073 91 L CA 1.139 56.040 54.840 0.101 0.000 0.748 91 L CB -0.435 41.672 42.059 0.081 0.000 0.891 91 L HN 0.305 nan 8.230 nan 0.000 0.431 92 M N -0.429 119.206 119.600 0.059 0.000 2.108 92 M HA -0.201 4.279 4.480 -0.000 0.000 0.261 92 M C 2.369 178.702 176.300 0.055 0.000 1.066 92 M CA 1.795 57.122 55.300 0.045 0.000 1.107 92 M CB -1.027 31.593 32.600 0.032 0.000 1.356 92 M HN 0.259 nan 8.290 nan 0.000 0.406 93 L N -0.650 120.614 121.223 0.069 0.000 2.083 93 L HA -0.241 4.099 4.340 -0.000 0.000 0.209 93 L C 2.512 179.462 176.870 0.134 0.000 1.083 93 L CA 1.167 56.057 54.840 0.083 0.000 0.752 93 L CB -0.559 41.545 42.059 0.076 0.000 0.899 93 L HN 0.385 nan 8.230 nan 0.000 0.433 94 Q N -0.520 119.391 119.800 0.186 0.000 2.119 94 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 94 Q C 2.185 178.261 176.000 0.127 0.000 0.972 94 Q CA 1.219 57.214 55.803 0.320 0.000 0.847 94 Q CB -0.174 28.855 28.738 0.485 0.000 0.903 94 Q HN 0.305 nan 8.270 nan 0.000 0.433 95 L N 0.104 121.362 121.223 0.058 0.000 1.989 95 L HA -0.182 4.157 4.340 -0.000 0.000 0.211 95 L C 2.090 178.943 176.870 -0.028 0.000 1.071 95 L CA 1.591 56.421 54.840 -0.017 0.000 0.749 95 L CB -0.657 41.399 42.059 -0.005 0.000 0.890 95 L HN 0.014 nan 8.230 nan 0.000 0.431 96 V N -0.132 119.786 119.914 0.006 0.000 2.287 96 V HA -0.334 3.786 4.120 -0.000 0.000 0.248 96 V C 2.519 178.602 176.094 -0.019 0.000 1.053 96 V CA 2.332 64.629 62.300 -0.006 0.000 1.027 96 V CB -0.477 31.355 31.823 0.014 0.000 0.646 96 V HN 0.457 nan 8.190 nan 0.000 0.447 97 I N -0.684 119.908 120.570 0.037 0.000 2.226 97 I HA -0.199 3.971 4.170 -0.000 0.000 0.245 97 I C 2.328 178.431 176.117 -0.023 0.000 1.100 97 I CA 1.195 62.532 61.300 0.062 0.000 1.374 97 I CB -0.367 37.772 38.000 0.231 0.000 1.057 97 I HN 0.133 nan 8.210 nan 0.000 0.413 98 V N 0.169 120.016 119.914 -0.112 0.000 2.307 98 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 98 V C 2.438 178.405 176.094 -0.212 0.000 1.045 98 V CA 1.456 63.589 62.300 -0.279 0.000 1.024 98 V CB -0.369 31.137 31.823 -0.528 0.000 0.651 98 V HN 0.220 nan 8.190 nan 0.000 0.449 99 V N 0.459 120.273 119.914 -0.167 0.000 2.287 99 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 99 V C 2.748 178.730 176.094 -0.187 0.000 1.053 99 V CA 2.225 64.439 62.300 -0.145 0.000 1.027 99 V CB -1.218 30.544 31.823 -0.102 0.000 0.646 99 V HN 0.572 nan 8.190 nan 0.000 0.447 100 A N -0.304 122.378 122.820 -0.229 0.000 1.883 100 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 100 A C 2.210 179.354 177.584 -0.733 0.000 1.186 100 A CA 2.117 53.900 52.037 -0.423 0.000 0.624 100 A CB -0.589 18.179 19.000 -0.387 0.000 0.822 100 A HN 0.523 nan 8.150 nan 0.000 0.444 101 L N -0.694 120.233 121.223 -0.493 0.000 2.056 101 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 101 L C 2.506 179.270 176.870 -0.175 0.000 1.078 101 L CA 0.959 55.591 54.840 -0.347 0.000 0.749 101 L CB -0.545 41.459 42.059 -0.093 0.000 0.901 101 L HN 0.244 nan 8.230 nan 0.000 0.433 102 V N -0.835 118.980 119.914 -0.165 0.000 2.343 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 102 V C 2.416 178.473 176.094 -0.062 0.000 1.051 102 V CA 1.388 63.621 62.300 -0.112 0.000 1.036 102 V CB -0.200 31.555 31.823 -0.113 0.000 0.654 102 V HN 0.191 nan 8.190 nan 0.000 0.451 103 V N -0.958 118.911 119.914 -0.075 0.000 2.407 103 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 103 V C 2.313 178.508 176.094 0.169 0.000 1.055 103 V CA 1.858 64.166 62.300 0.014 0.000 1.049 103 V CB -0.768 31.037 31.823 -0.030 0.000 0.662 103 V HN 0.479 nan 8.190 nan 0.000 0.455 104 Y N 0.109 120.429 120.300 0.033 0.000 2.097 104 Y HA -0.209 4.340 4.550 -0.000 0.000 0.282 104 Y C 2.579 178.507 175.900 0.047 0.000 1.152 104 Y CA 1.181 59.317 58.100 0.060 0.000 1.136 104 Y CB -1.367 37.112 38.460 0.032 0.000 0.975 104 Y HN 0.085 nan 8.280 nan 0.000 0.498 105 V N 0.191 120.184 119.914 0.132 0.000 2.295 105 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 105 V C 2.395 178.582 176.094 0.155 0.000 1.049 105 V CA 1.816 64.109 62.300 -0.012 0.000 1.024 105 V CB -0.744 30.900 31.823 -0.298 0.000 0.648 105 V HN 0.316 nan 8.190 nan 0.000 0.447 106 I N -1.199 119.455 120.570 0.139 0.000 2.202 106 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 106 I C 2.462 178.717 176.117 0.230 0.000 1.091 106 I CA 1.908 63.307 61.300 0.165 0.000 1.368 106 I CB -0.489 37.551 38.000 0.067 0.000 1.058 106 I HN 0.336 nan 8.210 nan 0.000 0.410 107 Y N 2.073 122.435 120.300 0.103 0.000 2.207 107 Y HA -0.200 4.350 4.550 -0.000 0.000 0.287 107 Y C 2.375 178.321 175.900 0.077 0.000 1.156 107 Y CA 1.338 59.491 58.100 0.088 0.000 1.182 107 Y CB -0.928 37.584 38.460 0.088 0.000 0.979 107 Y HN 0.098 nan 8.280 nan 0.000 0.521 108 G N -0.482 108.334 108.800 0.026 0.000 2.491 108 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.218 108 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.218 108 G C 1.654 176.472 174.900 -0.136 0.000 1.180 108 G CA 1.174 46.205 45.100 -0.115 0.000 0.774 108 G HN 0.445 nan 8.290 nan 0.000 0.562 109 F N 0.400 120.297 119.950 -0.090 0.000 2.126 109 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 109 F C 2.918 178.666 175.800 -0.088 0.000 1.096 109 F CA 1.103 59.064 58.000 -0.065 0.000 1.255 109 F CB -0.358 38.625 39.000 -0.028 0.000 0.997 109 F HN -0.007 nan 8.300 nan 0.000 0.479 110 V N -1.162 118.800 119.914 0.079 0.000 2.427 110 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 110 V C 2.156 178.177 176.094 -0.123 0.000 1.051 110 V CA 1.279 63.572 62.300 -0.011 0.000 1.048 110 V CB -0.427 31.399 31.823 0.005 0.000 0.666 110 V HN 0.153 nan 8.190 nan 0.000 0.456 111 V N 0.312 120.061 119.914 -0.274 0.000 2.323 111 V HA -0.152 3.968 4.120 -0.000 0.000 0.244 111 V C 2.516 178.501 176.094 -0.181 0.000 1.041 111 V CA 2.058 64.181 62.300 -0.295 0.000 1.025 111 V CB 0.220 31.760 31.823 -0.471 0.000 0.656 111 V HN 0.554 nan 8.190 nan 0.000 0.451 112 V N -2.136 117.682 119.914 -0.161 0.000 2.548 112 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 112 V C 2.491 178.541 176.094 -0.074 0.000 1.055 112 V CA 2.206 64.432 62.300 -0.122 0.000 1.065 112 V CB -1.512 30.223 31.823 -0.146 0.000 0.681 112 V HN 0.607 nan 8.190 nan 0.000 0.462 113 W N 0.748 122.025 121.300 -0.039 0.000 2.364 113 W HA 0.182 4.842 4.660 -0.000 0.000 0.281 113 W C 2.395 178.908 176.519 -0.010 0.000 1.219 113 W CA 0.967 58.313 57.345 0.002 0.000 1.220 113 W CB -1.268 28.222 29.460 0.050 0.000 1.127 113 W HN 0.584 nan 8.180 nan 0.000 0.556 114 G N -0.205 108.578 108.800 -0.028 0.000 2.985 114 G HA2 0.308 4.268 3.960 -0.000 0.000 0.209 114 G HA3 0.308 4.268 3.960 -0.000 0.000 0.209 114 G C 0.553 175.443 174.900 -0.016 0.000 1.165 114 G CA 0.946 46.035 45.100 -0.018 0.000 0.776 114 G HN 0.332 nan 8.290 nan 0.000 0.541 115 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 62.281 62.300 -0.032 0.000 1.235 115 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556