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 3e9f_1_A DATA FIRST_RESID 7 DATA SEQUENCE EFALGGRCLA FHGPLMYEAK ILKIWDPSSK MYTSIPNXXX XXXXXXXKEI DATA SEQUENCE KPQKLGEDES IPEEIINGKC FFIHYQGWKS SWDEWVGYDR IRAYNEENIA DATA SEQUENCE MKKRLANLE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.264 176.600 -0.559 0.000 1.382 7 E CA 0.000 56.157 56.400 -0.405 0.000 0.976 7 E CB 0.000 29.340 29.700 -0.600 0.000 0.812 8 F N 1.447 121.438 119.950 0.069 0.000 2.513 8 F HA 0.635 5.161 4.527 -0.001 0.000 0.358 8 F C -0.036 175.841 175.800 0.129 0.000 1.118 8 F CA -0.887 57.136 58.000 0.038 0.000 1.037 8 F CB 1.740 40.698 39.000 -0.070 0.000 1.276 8 F HN -0.043 nan 8.300 nan 0.000 0.446 9 A N 3.601 126.565 122.820 0.240 0.000 2.337 9 A HA 0.686 5.006 4.320 -0.001 0.000 0.331 9 A C -0.531 177.157 177.584 0.172 0.000 1.137 9 A CA -0.771 51.377 52.037 0.185 0.000 0.807 9 A CB 1.084 20.148 19.000 0.106 0.000 1.250 9 A HN 0.779 nan 8.150 nan 0.000 0.468 10 L N 1.649 122.968 121.223 0.160 0.000 2.559 10 L HA 0.234 4.574 4.340 -0.001 0.000 0.274 10 L C 1.510 178.428 176.870 0.080 0.000 1.205 10 L CA 1.795 56.712 54.840 0.129 0.000 0.907 10 L CB 0.250 42.381 42.059 0.119 0.000 1.153 10 L HN 1.347 nan 8.230 nan 0.000 0.490 11 G N 2.689 111.523 108.800 0.057 0.000 2.179 11 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 11 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 11 G C 0.512 175.415 174.900 0.005 0.000 0.977 11 G CA 0.043 45.157 45.100 0.023 0.000 0.641 11 G HN 0.979 nan 8.290 nan 0.000 0.533 12 G N -0.820 107.993 108.800 0.022 0.000 2.528 12 G HA2 0.595 4.554 3.960 -0.001 0.000 0.289 12 G HA3 0.595 4.554 3.960 -0.001 0.000 0.289 12 G C 0.065 174.945 174.900 -0.034 0.000 1.192 12 G CA -0.048 45.053 45.100 0.001 0.000 0.921 12 G HN 0.534 nan 8.290 nan 0.000 0.512 13 R N -1.492 118.959 120.500 -0.082 0.000 2.500 13 R HA 0.582 4.921 4.340 -0.001 0.000 0.275 13 R C -0.084 176.201 176.300 -0.025 0.000 1.051 13 R CA -0.297 55.711 56.100 -0.153 0.000 1.088 13 R CB 0.707 30.772 30.300 -0.393 0.000 1.063 13 R HN 0.815 nan 8.270 nan 0.000 0.511 14 C N 1.264 120.568 119.300 0.007 0.000 3.314 14 C HA 0.617 5.077 4.460 -0.001 0.000 0.344 14 C C -1.345 173.727 174.990 0.137 0.000 1.461 14 C CA -1.211 57.893 59.018 0.144 0.000 1.249 14 C CB 0.393 28.179 27.740 0.077 0.000 1.632 14 C HN 0.696 nan 8.230 nan 0.000 0.452 15 L N 1.537 122.834 121.223 0.124 0.000 2.342 15 L HA 0.835 5.175 4.340 -0.001 0.000 0.271 15 L C 0.220 177.071 176.870 -0.031 0.000 1.008 15 L CA -0.397 54.459 54.840 0.027 0.000 0.818 15 L CB 1.817 43.857 42.059 -0.032 0.000 1.296 15 L HN 1.140 nan 8.230 nan 0.000 0.427 16 A N 1.976 124.777 122.820 -0.032 0.000 2.455 16 A HA 0.701 5.021 4.320 -0.001 0.000 0.300 16 A C -1.182 176.497 177.584 0.159 0.000 1.040 16 A CA -0.463 51.607 52.037 0.055 0.000 0.697 16 A CB 0.843 19.841 19.000 -0.004 0.000 1.265 16 A HN 0.455 nan 8.150 nan 0.000 0.407 17 F N 2.562 122.632 119.950 0.200 0.000 2.538 17 F HA 0.277 4.804 4.527 -0.001 0.000 0.371 17 F C 1.062 177.068 175.800 0.344 0.000 1.087 17 F CA 1.244 59.386 58.000 0.237 0.000 1.250 17 F CB 0.635 39.720 39.000 0.142 0.000 1.110 17 F HN 0.620 nan 8.300 nan 0.000 0.570 18 H N 3.093 122.454 119.070 0.484 0.000 3.092 18 H HA 0.396 4.952 4.556 -0.001 0.000 0.308 18 H C 0.292 175.821 175.328 0.335 0.000 1.047 18 H CA 0.344 56.591 56.048 0.331 0.000 1.466 18 H CB 0.730 30.531 29.762 0.064 0.000 1.597 18 H HN 0.807 nan 8.280 nan 0.000 0.512 19 G N 5.898 114.751 108.800 0.087 0.000 2.539 19 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 19 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 19 G C -1.575 173.475 174.900 0.250 0.000 1.233 19 G CA -0.001 45.185 45.100 0.144 0.000 0.936 19 G HN 0.510 nan 8.290 nan 0.000 0.571 20 P HA 0.194 nan 4.420 nan 0.000 0.236 20 P C 0.853 178.345 177.300 0.320 0.000 1.177 20 P CA 0.845 64.082 63.100 0.227 0.000 0.773 20 P CB 0.102 31.882 31.700 0.134 0.000 0.878 21 L N -0.665 120.717 121.223 0.264 0.000 2.332 21 L HA 0.484 4.824 4.340 -0.001 0.000 0.269 21 L C 0.619 177.373 176.870 -0.193 0.000 1.016 21 L CA -1.230 53.612 54.840 0.003 0.000 0.809 21 L CB 1.228 43.184 42.059 -0.172 0.000 1.280 21 L HN -0.244 nan 8.230 nan 0.000 0.447 22 M N 0.704 119.964 119.600 -0.566 0.000 2.472 22 M HA 0.486 4.965 4.480 -0.001 0.000 0.331 22 M C -1.598 174.311 176.300 -0.653 0.000 1.170 22 M CA -0.357 54.571 55.300 -0.620 0.000 1.009 22 M CB 1.689 33.861 32.600 -0.714 0.000 1.672 22 M HN 0.255 nan 8.290 nan 0.000 0.453 23 Y N -0.455 119.784 120.300 -0.101 0.000 2.492 23 Y HA 0.309 4.859 4.550 -0.000 0.000 0.346 23 Y C -0.216 175.640 175.900 -0.072 0.000 0.997 23 Y CA -1.019 57.049 58.100 -0.054 0.000 1.025 23 Y CB 1.544 39.959 38.460 -0.075 0.000 1.263 23 Y HN 0.584 nan 8.280 nan 0.000 0.454 24 E N 1.792 122.046 120.200 0.090 0.000 2.384 24 E HA 0.540 4.889 4.350 -0.001 0.000 0.266 24 E C -0.919 175.613 176.600 -0.114 0.000 1.012 24 E CA 0.013 56.436 56.400 0.039 0.000 0.901 24 E CB 0.597 30.340 29.700 0.071 0.000 0.967 24 E HN 0.726 nan 8.360 nan 0.000 0.435 25 A N 4.449 127.162 122.820 -0.177 0.000 2.569 25 A HA 0.560 4.879 4.320 -0.001 0.000 0.290 25 A C -1.295 176.148 177.584 -0.235 0.000 1.136 25 A CA -0.792 51.039 52.037 -0.343 0.000 0.710 25 A CB 1.727 20.369 19.000 -0.596 0.000 1.303 25 A HN 0.581 nan 8.150 nan 0.000 0.413 26 K N 0.838 121.101 120.400 -0.228 0.000 2.324 26 K HA 0.658 4.978 4.320 -0.001 0.000 0.253 26 K C -1.468 175.046 176.600 -0.143 0.000 0.932 26 K CA -0.553 55.655 56.287 -0.133 0.000 0.799 26 K CB 1.156 33.620 32.500 -0.059 0.000 1.154 26 K HN 0.615 nan 8.250 nan 0.000 0.425 27 I N 6.485 127.008 120.570 -0.080 0.000 2.379 27 I HA 0.033 4.203 4.170 -0.001 0.000 0.290 27 I C 0.908 177.025 176.117 0.000 0.000 1.063 27 I CA -0.127 61.155 61.300 -0.031 0.000 1.351 27 I CB 0.720 38.762 38.000 0.069 0.000 1.410 27 I HN 0.617 nan 8.210 nan 0.000 0.505 28 L N 5.770 126.980 121.223 -0.022 0.000 2.425 28 L HA 0.253 4.592 4.340 -0.001 0.000 0.215 28 L C 0.476 177.367 176.870 0.034 0.000 1.065 28 L CA 0.565 55.413 54.840 0.014 0.000 0.842 28 L CB -0.146 41.940 42.059 0.044 0.000 1.033 28 L HN 0.533 nan 8.230 nan 0.000 0.474 29 K N 0.287 120.697 120.400 0.017 0.000 2.532 29 K HA 0.625 4.945 4.320 -0.001 0.000 0.265 29 K C -1.276 175.431 176.600 0.179 0.000 0.948 29 K CA -0.558 55.751 56.287 0.036 0.000 0.842 29 K CB 3.139 35.486 32.500 -0.256 0.000 1.392 29 K HN -0.133 nan 8.250 nan 0.000 0.436 30 I N 1.558 122.295 120.570 0.279 0.000 2.447 30 I HA 0.294 4.463 4.170 -0.001 0.000 0.287 30 I C -0.987 175.334 176.117 0.339 0.000 1.023 30 I CA -0.717 60.716 61.300 0.222 0.000 1.083 30 I CB 1.393 39.486 38.000 0.155 0.000 1.245 30 I HN 0.540 nan 8.210 nan 0.000 0.434 31 W N 7.123 128.466 121.300 0.072 0.000 2.390 31 W HA 0.310 4.969 4.660 -0.001 0.000 0.312 31 W C -1.060 175.396 176.519 -0.105 0.000 1.123 31 W CA -0.207 57.141 57.345 0.005 0.000 1.202 31 W CB 1.536 30.879 29.460 -0.196 0.000 1.251 31 W HN 0.463 nan 8.180 nan 0.000 0.511 32 D N 8.333 128.387 120.400 -0.577 0.000 2.373 32 D HA 0.181 4.821 4.640 -0.001 0.000 0.227 32 D C -1.356 174.335 176.300 -1.015 0.000 1.091 32 D CA -2.367 51.287 54.000 -0.577 0.000 0.840 32 D CB 2.015 42.590 40.800 -0.376 0.000 1.060 32 D HN 0.151 nan 8.370 nan 0.000 0.502 33 P HA -0.048 nan 4.420 nan 0.000 0.225 33 P C 1.118 178.235 177.300 -0.306 0.000 1.156 33 P CA 0.402 63.240 63.100 -0.438 0.000 0.787 33 P CB 0.615 32.291 31.700 -0.039 0.000 0.802 34 S N 0.631 116.171 115.700 -0.266 0.000 2.357 34 S HA -0.077 4.392 4.470 -0.001 0.000 0.221 34 S C 2.110 176.586 174.600 -0.206 0.000 1.031 34 S CA 1.742 59.838 58.200 -0.173 0.000 0.982 34 S CB -0.740 62.386 63.200 -0.122 0.000 0.853 34 S HN 0.371 nan 8.310 nan 0.000 0.458 35 S N 0.764 116.297 115.700 -0.279 0.000 2.527 35 S HA 0.124 4.594 4.470 -0.001 0.000 0.222 35 S C 0.477 174.862 174.600 -0.360 0.000 0.985 35 S CA 0.242 58.282 58.200 -0.268 0.000 0.921 35 S CB -0.473 62.584 63.200 -0.238 0.000 0.772 35 S HN 0.420 nan 8.310 nan 0.000 0.529 36 K N 0.433 120.469 120.400 -0.607 0.000 3.148 36 K HA -0.143 4.177 4.320 -0.001 0.000 0.267 36 K C -0.696 175.490 176.600 -0.689 0.000 0.996 36 K CA 0.911 56.725 56.287 -0.788 0.000 0.737 36 K CB -1.827 30.574 32.500 -0.165 0.000 1.308 36 K HN 0.567 nan 8.250 nan 0.000 0.470 37 M N 0.343 119.453 119.600 -0.817 0.000 2.531 37 M HA 0.422 4.902 4.480 -0.001 0.000 0.286 37 M C -0.547 175.634 176.300 -0.197 0.000 1.232 37 M CA -1.154 53.921 55.300 -0.375 0.000 0.877 37 M CB 1.993 34.438 32.600 -0.258 0.000 1.726 37 M HN 0.128 nan 8.290 nan 0.000 0.463 38 Y N -0.869 119.516 120.300 0.142 0.000 2.528 38 Y HA 0.899 5.449 4.550 -0.001 0.000 0.335 38 Y C -0.228 175.755 175.900 0.139 0.000 1.093 38 Y CA -1.247 56.990 58.100 0.229 0.000 1.134 38 Y CB 0.501 39.264 38.460 0.506 0.000 1.253 38 Y HN 0.679 nan 8.280 nan 0.000 0.478 39 T N -0.511 114.279 114.554 0.394 0.000 2.929 39 T HA 0.646 4.996 4.350 -0.001 0.000 0.284 39 T C -0.409 174.505 174.700 0.357 0.000 1.014 39 T CA -0.740 61.535 62.100 0.292 0.000 1.051 39 T CB 1.522 70.491 68.868 0.168 0.000 1.028 39 T HN 0.825 nan 8.240 nan 0.000 0.485 40 S N 1.375 117.239 115.700 0.273 0.000 2.548 40 S HA 0.549 5.018 4.470 -0.001 0.000 0.286 40 S C -0.326 174.348 174.600 0.123 0.000 1.098 40 S CA -0.953 57.366 58.200 0.198 0.000 0.930 40 S CB 0.526 63.872 63.200 0.244 0.000 1.070 40 S HN 0.659 nan 8.310 nan 0.000 0.480 41 I N 4.667 125.288 120.570 0.084 0.000 2.845 41 I HA 0.156 4.326 4.170 -0.001 0.000 0.296 41 I C -1.516 174.634 176.117 0.055 0.000 1.216 41 I CA -1.245 60.090 61.300 0.058 0.000 1.438 41 I CB -0.549 37.472 38.000 0.035 0.000 1.342 41 I HN 0.556 nan 8.210 nan 0.000 0.577 42 P HA 0.274 nan 4.420 nan 0.000 0.302 42 P C -1.003 176.313 177.300 0.026 0.000 1.301 42 P CA -0.408 62.715 63.100 0.038 0.000 0.745 42 P CB 0.523 32.242 31.700 0.032 0.000 1.331 55 E N -0.147 120.063 120.200 0.016 0.000 2.717 55 E HA 0.363 4.713 4.350 -0.001 0.000 0.204 55 E C -0.233 176.381 176.600 0.024 0.000 0.911 55 E CA 0.052 56.463 56.400 0.018 0.000 1.370 55 E CB 0.901 30.613 29.700 0.018 0.000 1.315 55 E HN 0.306 nan 8.360 nan 0.000 0.643 56 I N 3.107 123.695 120.570 0.030 0.000 2.291 56 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 56 I C -0.604 175.534 176.117 0.035 0.000 1.064 56 I CA -0.125 61.199 61.300 0.041 0.000 1.269 56 I CB 0.955 38.988 38.000 0.055 0.000 1.418 56 I HN -0.042 nan 8.210 nan 0.000 0.485 57 K N 7.048 127.465 120.400 0.028 0.000 2.156 57 K HA 0.531 4.850 4.320 -0.001 0.000 0.254 57 K C -2.465 174.137 176.600 0.004 0.000 0.950 57 K CA -1.793 54.499 56.287 0.010 0.000 0.849 57 K CB 0.988 33.486 32.500 -0.004 0.000 1.100 57 K HN 0.190 nan 8.250 nan 0.000 0.434 58 P HA -0.080 nan 4.420 nan 0.000 0.267 58 P C -1.283 175.956 177.300 -0.103 0.000 1.200 58 P CA 0.050 63.120 63.100 -0.050 0.000 0.772 58 P CB 0.446 32.103 31.700 -0.072 0.000 0.855 59 Q N 0.668 120.346 119.800 -0.203 0.000 2.379 59 Q HA 0.443 4.782 4.340 -0.001 0.000 0.278 59 Q C -0.926 174.819 176.000 -0.424 0.000 1.068 59 Q CA -1.263 54.375 55.803 -0.275 0.000 0.816 59 Q CB 1.901 30.489 28.738 -0.249 0.000 1.387 59 Q HN 0.334 nan 8.270 nan 0.000 0.413 60 K N 1.420 121.664 120.400 -0.261 0.000 2.180 60 K HA 0.318 4.637 4.320 -0.001 0.000 0.251 60 K C -0.349 176.134 176.600 -0.195 0.000 1.014 60 K CA -0.742 55.447 56.287 -0.163 0.000 0.913 60 K CB 0.639 33.096 32.500 -0.071 0.000 1.008 60 K HN 0.572 nan 8.250 nan 0.000 0.490 61 L N 1.977 123.219 121.223 0.032 0.000 2.525 61 L HA 0.022 4.362 4.340 -0.001 0.000 0.278 61 L C 1.105 178.014 176.870 0.064 0.000 1.218 61 L CA 0.147 55.060 54.840 0.122 0.000 0.878 61 L CB 0.204 42.306 42.059 0.073 0.000 1.127 61 L HN 0.946 nan 8.230 nan 0.000 0.492 62 G N 2.094 110.961 108.800 0.112 0.000 2.690 62 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.239 62 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.239 62 G C 0.870 175.792 174.900 0.037 0.000 1.233 62 G CA -0.039 45.101 45.100 0.066 0.000 0.847 62 G HN 0.934 nan 8.290 nan 0.000 0.588 63 E N -0.317 119.897 120.200 0.023 0.000 2.153 63 E HA -0.114 4.235 4.350 -0.001 0.000 0.194 63 E C 0.515 177.121 176.600 0.010 0.000 0.988 63 E CA 1.532 57.940 56.400 0.013 0.000 0.811 63 E CB 0.124 29.830 29.700 0.009 0.000 0.746 63 E HN 0.357 nan 8.360 nan 0.000 0.466 64 D N 0.517 120.926 120.400 0.015 0.000 2.395 64 D HA 0.127 4.766 4.640 -0.001 0.000 0.213 64 D C -0.315 175.994 176.300 0.015 0.000 1.110 64 D CA 0.035 54.043 54.000 0.012 0.000 0.835 64 D CB 0.273 41.081 40.800 0.013 0.000 0.965 64 D HN 0.296 nan 8.370 nan 0.000 0.505 65 E N 0.290 120.502 120.200 0.020 0.000 2.250 65 E HA 0.510 4.860 4.350 -0.001 0.000 0.269 65 E C -0.391 176.199 176.600 -0.017 0.000 1.018 65 E CA -0.491 55.924 56.400 0.024 0.000 0.873 65 E CB 1.974 31.714 29.700 0.067 0.000 1.134 65 E HN -0.189 nan 8.360 nan 0.000 0.403 66 S N 1.274 116.957 115.700 -0.028 0.000 2.536 66 S HA 0.513 4.982 4.470 -0.001 0.000 0.271 66 S C -1.338 173.126 174.600 -0.228 0.000 1.134 66 S CA -0.629 57.503 58.200 -0.112 0.000 0.897 66 S CB 0.702 63.876 63.200 -0.044 0.000 1.094 66 S HN 0.418 nan 8.310 nan 0.000 0.473 67 I N 4.012 124.299 120.570 -0.472 0.000 2.433 67 I HA 0.401 4.571 4.170 -0.001 0.000 0.292 67 I C -2.285 173.630 176.117 -0.336 0.000 1.001 67 I CA -2.544 58.358 61.300 -0.664 0.000 1.119 67 I CB 2.138 39.353 38.000 -1.310 0.000 1.289 67 I HN 0.458 nan 8.210 nan 0.000 0.438 68 P HA 0.011 nan 4.420 nan 0.000 0.265 68 P C 0.532 177.772 177.300 -0.099 0.000 1.193 68 P CA 0.066 63.118 63.100 -0.079 0.000 0.765 68 P CB 0.702 32.402 31.700 0.000 0.000 0.823 69 E N 2.096 122.257 120.200 -0.066 0.000 2.130 69 E HA -0.301 4.048 4.350 -0.001 0.000 0.196 69 E C 1.611 178.195 176.600 -0.027 0.000 0.998 69 E CA 1.321 57.692 56.400 -0.049 0.000 0.806 69 E CB -0.026 29.658 29.700 -0.027 0.000 0.738 69 E HN 0.574 nan 8.360 nan 0.000 0.459 70 E N 0.059 120.251 120.200 -0.013 0.000 2.171 70 E HA -0.217 4.132 4.350 -0.001 0.000 0.197 70 E C 1.869 178.476 176.600 0.012 0.000 0.997 70 E CA 1.791 58.195 56.400 0.007 0.000 0.810 70 E CB -0.116 29.595 29.700 0.017 0.000 0.738 70 E HN 0.594 nan 8.360 nan 0.000 0.467 71 I N -3.115 117.450 120.570 -0.009 0.000 4.403 71 I HA 0.196 4.366 4.170 -0.001 0.000 0.331 71 I C 2.002 178.102 176.117 -0.028 0.000 1.327 71 I CA -0.331 60.969 61.300 -0.000 0.000 1.175 71 I CB 0.026 38.037 38.000 0.019 0.000 1.165 71 I HN -0.054 nan 8.210 nan 0.000 0.413 72 I N 2.587 123.105 120.570 -0.086 0.000 2.423 72 I HA -0.219 3.951 4.170 -0.001 0.000 0.254 72 I C 1.428 177.651 176.117 0.176 0.000 1.151 72 I CA 1.474 62.716 61.300 -0.096 0.000 1.421 72 I CB -0.084 37.809 38.000 -0.178 0.000 1.079 72 I HN 0.355 nan 8.210 nan 0.000 0.431 73 N N 0.962 119.727 118.700 0.109 0.000 2.383 73 N HA 0.106 4.845 4.740 -0.001 0.000 0.192 73 N C 0.390 175.967 175.510 0.110 0.000 1.141 73 N CA 0.485 53.605 53.050 0.116 0.000 0.851 73 N CB 0.493 39.021 38.487 0.068 0.000 0.976 73 N HN 0.388 nan 8.380 nan 0.000 0.465 74 G N -0.091 108.786 108.800 0.127 0.000 2.788 74 G HA2 0.347 4.306 3.960 -0.001 0.000 0.293 74 G HA3 0.347 4.306 3.960 -0.001 0.000 0.293 74 G C -0.749 174.215 174.900 0.108 0.000 1.305 74 G CA -0.580 44.589 45.100 0.114 0.000 1.005 74 G HN -0.032 nan 8.290 nan 0.000 0.496 75 K N -0.857 119.559 120.400 0.027 0.000 2.412 75 K HA 0.383 4.702 4.320 -0.001 0.000 0.281 75 K C -0.735 175.685 176.600 -0.301 0.000 1.027 75 K CA -0.068 56.131 56.287 -0.147 0.000 0.989 75 K CB 0.010 32.385 32.500 -0.208 0.000 0.935 75 K HN 0.385 nan 8.250 nan 0.000 0.475 76 C N 3.968 123.114 119.300 -0.256 0.000 2.779 76 C HA 0.617 5.076 4.460 -0.001 0.000 0.314 76 C C -1.261 173.546 174.990 -0.305 0.000 1.231 76 C CA -0.873 58.051 59.018 -0.156 0.000 1.652 76 C CB 0.562 28.323 27.740 0.036 0.000 2.198 76 C HN 0.754 nan 8.230 nan 0.000 0.483 77 F N 1.168 121.296 119.950 0.296 0.000 2.539 77 F HA 0.487 5.013 4.527 -0.001 0.000 0.318 77 F C -0.405 175.382 175.800 -0.022 0.000 1.135 77 F CA -0.574 57.507 58.000 0.136 0.000 0.915 77 F CB 1.028 39.962 39.000 -0.110 0.000 1.176 77 F HN 0.469 nan 8.300 nan 0.000 0.440 78 F N 6.209 125.872 119.950 -0.479 0.000 2.404 78 F HA 0.655 5.182 4.527 -0.001 0.000 0.358 78 F C -0.207 175.302 175.800 -0.485 0.000 1.120 78 F CA -1.260 56.139 58.000 -1.001 0.000 1.144 78 F CB 0.305 38.215 39.000 -1.817 0.000 1.133 78 F HN 0.376 nan 8.300 nan 0.000 0.495 79 I N 3.455 123.523 120.570 -0.837 0.000 2.693 79 I HA 0.478 4.647 4.170 -0.001 0.000 0.303 79 I C -1.336 174.341 176.117 -0.734 0.000 1.025 79 I CA -0.817 60.097 61.300 -0.643 0.000 1.086 79 I CB 2.199 39.834 38.000 -0.608 0.000 1.268 79 I HN 0.562 nan 8.210 nan 0.000 0.440 80 H N 4.233 122.941 119.070 -0.603 0.000 2.505 80 H HA 0.395 4.950 4.556 -0.001 0.000 0.338 80 H C -1.761 173.247 175.328 -0.532 0.000 1.057 80 H CA -0.576 55.194 56.048 -0.463 0.000 1.202 80 H CB 1.310 30.916 29.762 -0.259 0.000 1.466 80 H HN 0.662 nan 8.280 nan 0.000 0.499 81 Y N 3.048 122.724 120.300 -1.040 0.000 2.402 81 Y HA -0.017 4.533 4.550 -0.001 0.000 0.333 81 Y C 0.814 176.050 175.900 -1.107 0.000 1.076 81 Y CA -0.282 57.096 58.100 -1.204 0.000 1.299 81 Y CB 0.686 37.881 38.460 -2.108 0.000 1.197 81 Y HN 0.589 nan 8.280 nan 0.000 0.517 82 Q N 2.013 121.516 119.800 -0.495 0.000 2.255 82 Q HA 0.285 4.625 4.340 -0.001 0.000 0.280 82 Q C 1.004 176.978 176.000 -0.042 0.000 1.068 82 Q CA 1.361 57.045 55.803 -0.197 0.000 0.911 82 Q CB 0.202 28.890 28.738 -0.083 0.000 1.157 82 Q HN 0.933 nan 8.270 nan 0.000 0.380 83 G N 2.256 111.108 108.800 0.087 0.000 2.225 83 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.254 83 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.254 83 G C -0.547 174.520 174.900 0.278 0.000 0.988 83 G CA 0.018 45.230 45.100 0.186 0.000 0.625 83 G HN 0.505 nan 8.290 nan 0.000 0.527 84 W N 1.484 122.701 121.300 -0.139 0.000 2.253 84 W HA 0.713 5.372 4.660 -0.001 0.000 0.348 84 W C 0.890 177.455 176.519 0.077 0.000 1.229 84 W CA -1.514 55.739 57.345 -0.153 0.000 1.335 84 W CB 0.383 29.628 29.460 -0.360 0.000 1.165 84 W HN 0.034 nan 8.180 nan 0.000 0.631 85 K N 0.655 121.289 120.400 0.390 0.000 2.414 85 K HA 0.026 4.346 4.320 -0.001 0.000 0.272 85 K C 1.299 178.173 176.600 0.456 0.000 0.993 85 K CA 0.415 56.931 56.287 0.380 0.000 0.964 85 K CB 0.502 33.206 32.500 0.340 0.000 0.925 85 K HN 0.490 nan 8.250 nan 0.000 0.487 86 S N 0.088 115.990 115.700 0.337 0.000 2.507 86 S HA -0.154 4.315 4.470 -0.001 0.000 0.235 86 S C 1.774 176.512 174.600 0.231 0.000 0.988 86 S CA 1.224 59.601 58.200 0.296 0.000 0.944 86 S CB -0.339 62.940 63.200 0.131 0.000 0.762 86 S HN 0.667 nan 8.310 nan 0.000 0.526 87 S N -0.163 115.652 115.700 0.193 0.000 2.474 87 S HA -0.028 4.442 4.470 -0.001 0.000 0.235 87 S C 1.092 175.697 174.600 0.009 0.000 0.997 87 S CA 0.281 58.515 58.200 0.057 0.000 0.949 87 S CB -0.906 62.263 63.200 -0.051 0.000 0.766 87 S HN 0.796 nan 8.310 nan 0.000 0.517 88 W N 1.990 123.374 121.300 0.140 0.000 3.139 88 W HA 0.374 5.034 4.660 -0.000 0.000 0.260 88 W C -0.235 176.368 176.519 0.139 0.000 1.312 88 W CA -0.777 56.671 57.345 0.172 0.000 1.606 88 W CB -0.217 29.415 29.460 0.287 0.000 1.118 88 W HN 0.126 nan 8.180 nan 0.000 0.675 89 D N 2.042 122.557 120.400 0.191 0.000 2.488 89 D HA 0.096 4.735 4.640 -0.001 0.000 0.238 89 D C 0.468 176.556 176.300 -0.353 0.000 1.138 89 D CA 0.821 54.681 54.000 -0.232 0.000 0.873 89 D CB 0.437 41.014 40.800 -0.371 0.000 1.183 89 D HN 0.357 nan 8.370 nan 0.000 0.458 90 E N 0.188 119.983 120.200 -0.675 0.000 2.423 90 E HA 0.368 4.717 4.350 -0.001 0.000 0.280 90 E C -1.351 175.037 176.600 -0.352 0.000 1.030 90 E CA -1.127 55.117 56.400 -0.261 0.000 0.812 90 E CB 0.470 30.244 29.700 0.124 0.000 1.313 90 E HN 0.272 nan 8.360 nan 0.000 0.456 91 W N 1.826 123.216 121.300 0.151 0.000 2.287 91 W HA 0.444 5.103 4.660 -0.001 0.000 0.313 91 W C 0.031 176.584 176.519 0.056 0.000 1.267 91 W CA -0.247 57.169 57.345 0.118 0.000 1.201 91 W CB 1.452 30.951 29.460 0.066 0.000 1.196 91 W HN 0.471 nan 8.180 nan 0.000 0.536 92 V N 1.349 121.438 119.914 0.292 0.000 3.001 92 V HA 1.017 5.136 4.120 -0.001 0.000 0.314 92 V C 0.012 176.243 176.094 0.228 0.000 1.099 92 V CA -0.920 61.508 62.300 0.212 0.000 0.989 92 V CB 1.270 33.172 31.823 0.133 0.000 1.040 92 V HN 0.657 nan 8.190 nan 0.000 0.434 93 G N 0.137 109.034 108.800 0.161 0.000 2.795 93 G HA2 0.445 4.404 3.960 -0.001 0.000 0.267 93 G HA3 0.445 4.404 3.960 -0.001 0.000 0.267 93 G C -0.216 174.761 174.900 0.128 0.000 1.362 93 G CA -0.567 44.603 45.100 0.116 0.000 1.048 93 G HN 0.813 nan 8.290 nan 0.000 0.547 94 Y N -1.082 119.341 120.300 0.205 0.000 2.403 94 Y HA -0.107 4.443 4.550 -0.001 0.000 0.291 94 Y C 2.476 178.444 175.900 0.114 0.000 1.143 94 Y CA 1.114 59.304 58.100 0.149 0.000 1.257 94 Y CB 0.239 38.805 38.460 0.178 0.000 0.984 94 Y HN 0.575 nan 8.280 nan 0.000 0.550 95 D N 0.306 120.850 120.400 0.239 0.000 2.182 95 D HA -0.159 4.481 4.640 -0.001 0.000 0.201 95 D C 1.860 178.238 176.300 0.130 0.000 0.986 95 D CA 1.456 55.541 54.000 0.141 0.000 0.847 95 D CB 0.107 40.959 40.800 0.087 0.000 0.942 95 D HN 0.223 nan 8.370 nan 0.000 0.467 96 R N -0.872 119.736 120.500 0.181 0.000 2.316 96 R HA 0.329 4.668 4.340 -0.001 0.000 0.201 96 R C 0.502 176.984 176.300 0.302 0.000 0.888 96 R CA -0.306 55.957 56.100 0.272 0.000 1.041 96 R CB 0.888 31.331 30.300 0.238 0.000 1.115 96 R HN 0.193 nan 8.270 nan 0.000 0.559 97 I N 1.616 122.264 120.570 0.130 0.000 2.532 97 I HA 0.213 4.383 4.170 -0.001 0.000 0.292 97 I C -0.534 175.640 176.117 0.096 0.000 1.014 97 I CA -0.492 60.775 61.300 -0.056 0.000 1.340 97 I CB 0.563 38.250 38.000 -0.522 0.000 1.422 97 I HN -0.015 nan 8.210 nan 0.000 0.528 98 R N 5.283 125.875 120.500 0.153 0.000 2.725 98 R HA 0.534 4.874 4.340 -0.001 0.000 0.277 98 R C -1.022 175.527 176.300 0.415 0.000 0.987 98 R CA -0.867 55.418 56.100 0.310 0.000 0.901 98 R CB 1.796 32.194 30.300 0.162 0.000 1.207 98 R HN 0.702 nan 8.270 nan 0.000 0.463 99 A N 1.700 124.703 122.820 0.305 0.000 2.483 99 A HA 0.056 4.375 4.320 -0.001 0.000 0.238 99 A C -0.614 177.015 177.584 0.075 0.000 1.070 99 A CA 0.043 52.104 52.037 0.041 0.000 0.770 99 A CB -0.031 18.848 19.000 -0.203 0.000 1.008 99 A HN 0.670 nan 8.150 nan 0.000 0.497 100 Y N 3.672 123.955 120.300 -0.029 0.000 2.594 100 Y HA 0.322 4.872 4.550 -0.000 0.000 0.344 100 Y C 0.265 176.136 175.900 -0.049 0.000 1.185 100 Y CA -0.047 58.034 58.100 -0.033 0.000 1.565 100 Y CB -0.300 38.142 38.460 -0.029 0.000 1.415 100 Y HN 0.892 nan 8.280 nan 0.000 0.488 101 N N 0.618 119.190 118.700 -0.213 0.000 2.902 101 N HA 0.203 4.943 4.740 -0.001 0.000 0.268 101 N C 0.282 175.672 175.510 -0.201 0.000 1.450 101 N CA -0.791 52.170 53.050 -0.148 0.000 0.819 101 N CB 0.618 39.057 38.487 -0.080 0.000 1.540 101 N HN 0.312 nan 8.380 nan 0.000 0.545 102 E N -0.256 119.869 120.200 -0.126 0.000 2.077 102 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 102 E C 0.960 177.495 176.600 -0.109 0.000 0.989 102 E CA 1.245 57.576 56.400 -0.116 0.000 0.800 102 E CB 0.035 29.692 29.700 -0.070 0.000 0.746 102 E HN 0.764 nan 8.360 nan 0.000 0.452 103 E N 0.634 120.784 120.200 -0.084 0.000 2.051 103 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 103 E C 1.755 178.309 176.600 -0.076 0.000 0.991 103 E CA 1.113 57.475 56.400 -0.063 0.000 0.799 103 E CB 0.127 29.803 29.700 -0.040 0.000 0.748 103 E HN 0.137 nan 8.360 nan 0.000 0.449 104 N N 0.500 119.141 118.700 -0.099 0.000 2.270 104 N HA -0.071 4.668 4.740 -0.001 0.000 0.181 104 N C 1.984 177.391 175.510 -0.171 0.000 1.016 104 N CA 0.735 53.721 53.050 -0.107 0.000 0.870 104 N CB -0.120 38.315 38.487 -0.086 0.000 0.979 104 N HN 0.287 nan 8.380 nan 0.000 0.431 105 I N 1.161 121.589 120.570 -0.236 0.000 2.226 105 I HA -0.239 3.931 4.170 -0.001 0.000 0.245 105 I C 2.269 178.290 176.117 -0.161 0.000 1.100 105 I CA 0.991 62.139 61.300 -0.254 0.000 1.374 105 I CB -0.281 37.523 38.000 -0.326 0.000 1.057 105 I HN 0.060 nan 8.210 nan 0.000 0.413 106 A N 0.397 123.142 122.820 -0.124 0.000 1.933 106 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 106 A C 2.392 179.932 177.584 -0.073 0.000 1.175 106 A CA 1.785 53.771 52.037 -0.085 0.000 0.628 106 A CB -0.602 18.359 19.000 -0.064 0.000 0.814 106 A HN 0.469 nan 8.150 nan 0.000 0.444 107 M N -0.366 119.191 119.600 -0.072 0.000 2.132 107 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 107 M C 2.192 178.444 176.300 -0.079 0.000 1.065 107 M CA 2.350 57.621 55.300 -0.048 0.000 1.122 107 M CB -0.225 32.366 32.600 -0.015 0.000 1.365 107 M HN 0.447 nan 8.290 nan 0.000 0.411 108 K N 0.537 120.853 120.400 -0.140 0.000 2.044 108 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 108 K C 1.775 178.288 176.600 -0.146 0.000 1.049 108 K CA 2.103 58.274 56.287 -0.194 0.000 0.927 108 K CB -0.147 32.214 32.500 -0.231 0.000 0.713 108 K HN 0.392 nan 8.250 nan 0.000 0.443 109 K N 0.140 120.472 120.400 -0.115 0.000 2.057 109 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 109 K C 2.447 179.009 176.600 -0.064 0.000 1.049 109 K CA 1.401 57.636 56.287 -0.086 0.000 0.931 109 K CB -0.148 32.310 32.500 -0.071 0.000 0.714 109 K HN 0.152 nan 8.250 nan 0.000 0.440 110 R N 1.023 121.492 120.500 -0.052 0.000 2.081 110 R HA -0.084 4.256 4.340 -0.001 0.000 0.235 110 R C 2.263 178.550 176.300 -0.022 0.000 1.131 110 R CA 1.137 57.218 56.100 -0.030 0.000 0.960 110 R CB -0.237 30.051 30.300 -0.020 0.000 0.856 110 R HN 0.123 nan 8.270 nan 0.000 0.436 111 L N -0.290 120.918 121.223 -0.025 0.000 2.042 111 L HA -0.193 4.147 4.340 -0.001 0.000 0.210 111 L C 2.582 179.439 176.870 -0.022 0.000 1.076 111 L CA 1.556 56.393 54.840 -0.005 0.000 0.749 111 L CB -0.420 41.642 42.059 0.006 0.000 0.893 111 L HN 0.307 nan 8.230 nan 0.000 0.432 112 A N -0.504 122.283 122.820 -0.055 0.000 1.898 112 A HA -0.117 4.202 4.320 -0.001 0.000 0.214 112 A C 2.064 179.628 177.584 -0.033 0.000 1.183 112 A CA 1.282 53.286 52.037 -0.054 0.000 0.622 112 A CB -0.363 18.583 19.000 -0.089 0.000 0.824 112 A HN 0.378 nan 8.150 nan 0.000 0.444 113 N N -0.211 118.470 118.700 -0.033 0.000 2.207 113 N HA 0.027 4.767 4.740 -0.001 0.000 0.182 113 N C 1.495 176.997 175.510 -0.014 0.000 1.020 113 N CA 1.422 54.458 53.050 -0.023 0.000 0.858 113 N CB -0.130 38.342 38.487 -0.025 0.000 0.991 113 N HN 0.489 nan 8.380 nan 0.000 0.427 114 L N -0.911 120.305 121.223 -0.012 0.000 2.653 114 L HA 0.297 4.636 4.340 -0.001 0.000 0.230 114 L C 0.108 176.978 176.870 0.000 0.000 1.055 114 L CA 0.025 54.862 54.840 -0.006 0.000 0.880 114 L CB 0.349 42.404 42.059 -0.007 0.000 1.195 114 L HN 0.026 nan 8.230 nan 0.000 0.492 115 E N 0.000 120.202 120.200 0.003 0.000 2.725 115 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 115 E CA 0.000 56.407 56.400 0.013 0.000 0.976 115 E CB 0.000 29.707 29.700 0.012 0.000 0.812 115 E HN 0.000 nan 8.360 nan 0.000 0.440