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 1i92_1_A DATA FIRST_RESID 9 DATA SEQUENCE GMLPRLCCLE KGPNGYGFHL HGEKGKLGQY IRLVEPGSPA EKAGLLAGDR DATA SEQUENCE LVEVNGENVE KETHQQVVSR IRAALNAVRL LVVDPEQDTR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 9 G C 0.000 174.896 174.900 -0.006 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 10 M N -0.375 119.221 119.600 -0.006 0.000 2.175 10 M HA 0.114 4.592 4.480 -0.003 0.000 0.264 10 M C 1.308 177.602 176.300 -0.009 0.000 1.063 10 M CA 1.180 56.476 55.300 -0.007 0.000 1.119 10 M CB -1.051 31.546 32.600 -0.006 0.000 1.377 10 M HN 0.288 nan 8.290 nan 0.000 0.415 11 L N 1.381 122.598 121.223 -0.010 0.000 2.397 11 L HA 0.179 4.518 4.340 -0.003 0.000 0.271 11 L C -1.746 175.115 176.870 -0.015 0.000 1.148 11 L CA -1.808 53.024 54.840 -0.013 0.000 0.825 11 L CB -0.127 41.924 42.059 -0.013 0.000 1.117 11 L HN 0.032 nan 8.230 nan 0.000 0.456 12 P HA 0.120 nan 4.420 nan 0.000 0.272 12 P C -0.643 176.642 177.300 -0.026 0.000 1.230 12 P CA -0.590 62.496 63.100 -0.022 0.000 0.788 12 P CB 0.447 32.131 31.700 -0.027 0.000 0.949 13 R N 1.224 121.707 120.500 -0.029 0.000 2.489 13 R HA 0.238 4.577 4.340 -0.003 0.000 0.287 13 R C -0.716 175.558 176.300 -0.044 0.000 1.053 13 R CA -0.251 55.829 56.100 -0.034 0.000 1.036 13 R CB -0.291 29.988 30.300 -0.036 0.000 0.966 13 R HN 0.315 nan 8.270 nan 0.000 0.432 14 L N 6.226 127.425 121.223 -0.041 0.000 2.298 14 L HA 0.366 4.705 4.340 -0.003 0.000 0.284 14 L C -1.394 175.446 176.870 -0.051 0.000 1.013 14 L CA -0.377 54.435 54.840 -0.047 0.000 0.824 14 L CB 1.234 43.271 42.059 -0.036 0.000 1.221 14 L HN 0.696 nan 8.230 nan 0.000 0.418 15 C N 4.274 123.532 119.300 -0.071 0.000 2.264 15 C HA 0.499 4.958 4.460 -0.003 0.000 0.324 15 C C 0.041 174.985 174.990 -0.076 0.000 1.267 15 C CA -0.904 58.067 59.018 -0.078 0.000 1.618 15 C CB -0.339 27.331 27.740 -0.117 0.000 2.278 15 C HN 0.842 nan 8.230 nan 0.000 0.499 16 C N 4.994 124.266 119.300 -0.046 0.000 2.251 16 C HA 0.613 5.072 4.460 -0.003 0.000 0.323 16 C C -0.152 174.835 174.990 -0.005 0.000 1.241 16 C CA -0.513 58.487 59.018 -0.029 0.000 1.601 16 C CB -1.154 26.578 27.740 -0.012 0.000 2.251 16 C HN 0.713 nan 8.230 nan 0.000 0.488 17 L N 3.793 125.015 121.223 -0.002 0.000 2.313 17 L HA 0.438 4.776 4.340 -0.003 0.000 0.283 17 L C 0.155 177.150 176.870 0.209 0.000 1.013 17 L CA 0.197 55.084 54.840 0.078 0.000 0.816 17 L CB 1.011 43.070 42.059 -0.001 0.000 1.236 17 L HN 0.589 nan 8.230 nan 0.000 0.419 18 E N 3.075 123.403 120.200 0.214 0.000 2.134 18 E HA 0.234 4.583 4.350 -0.003 0.000 0.278 18 E C -0.684 176.026 176.600 0.184 0.000 0.959 18 E CA -0.803 55.708 56.400 0.185 0.000 0.783 18 E CB 1.840 31.597 29.700 0.094 0.000 1.095 18 E HN 0.320 nan 8.360 nan 0.000 0.399 19 K N 1.824 122.286 120.400 0.103 0.000 2.401 19 K HA 0.170 4.488 4.320 -0.003 0.000 0.278 19 K C 0.141 176.659 176.600 -0.136 0.000 1.018 19 K CA 0.017 56.153 56.287 -0.253 0.000 0.981 19 K CB 0.623 32.868 32.500 -0.426 0.000 0.933 19 K HN 0.622 nan 8.250 nan 0.000 0.477 20 G N 3.448 112.157 108.800 -0.152 0.000 2.753 20 G HA2 0.293 4.251 3.960 -0.003 0.000 0.285 20 G HA3 0.293 4.251 3.960 -0.003 0.000 0.285 20 G C -1.870 172.973 174.900 -0.096 0.000 1.344 20 G CA -1.161 43.892 45.100 -0.078 0.000 1.050 20 G HN 0.475 nan 8.290 nan 0.000 0.532 21 P HA -0.088 nan 4.420 nan 0.000 0.214 21 P C 0.754 178.014 177.300 -0.068 0.000 1.163 21 P CA 1.191 64.258 63.100 -0.054 0.000 0.889 21 P CB 0.054 31.735 31.700 -0.032 0.000 0.790 22 N N -0.632 118.033 118.700 -0.059 0.000 2.378 22 N HA 0.372 5.110 4.740 -0.003 0.000 0.243 22 N C 0.686 176.144 175.510 -0.087 0.000 1.137 22 N CA 0.482 53.497 53.050 -0.058 0.000 0.862 22 N CB 0.206 38.676 38.487 -0.027 0.000 1.116 22 N HN 0.170 nan 8.380 nan 0.000 0.499 23 G N 0.352 109.059 108.800 -0.156 0.000 2.527 23 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.227 23 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.227 23 G C 0.011 174.768 174.900 -0.237 0.000 1.291 23 G CA -0.335 44.605 45.100 -0.266 0.000 0.904 23 G HN 0.216 nan 8.290 nan 0.000 0.577 24 Y N 1.056 121.369 120.300 0.023 0.000 2.436 24 Y HA 0.386 4.935 4.550 -0.003 0.000 0.288 24 Y C 2.446 178.464 175.900 0.197 0.000 1.112 24 Y CA 1.590 59.772 58.100 0.137 0.000 1.220 24 Y CB 0.194 38.818 38.460 0.274 0.000 1.073 24 Y HN 2.077 nan 8.280 nan 0.000 0.552 25 G N 0.325 109.275 108.800 0.249 0.000 2.215 25 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.198 25 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.198 25 G C -0.374 174.730 174.900 0.340 0.000 1.047 25 G CA -0.011 45.220 45.100 0.219 0.000 0.747 25 G HN 0.400 nan 8.290 nan 0.000 0.495 26 F N -1.372 118.659 119.950 0.135 0.000 2.686 26 F HA 0.802 5.327 4.527 -0.003 0.000 0.311 26 F C -0.443 175.452 175.800 0.159 0.000 1.128 26 F CA -1.926 56.175 58.000 0.168 0.000 0.946 26 F CB 0.902 39.981 39.000 0.132 0.000 1.336 26 F HN 0.122 nan 8.300 nan 0.000 0.457 27 H N 1.432 120.599 119.070 0.161 0.000 2.479 27 H HA 0.636 5.191 4.556 -0.002 0.000 0.335 27 H C -1.410 174.097 175.328 0.299 0.000 1.142 27 H CA -0.843 55.262 56.048 0.095 0.000 1.234 27 H CB 2.612 32.440 29.762 0.110 0.000 1.503 27 H HN 0.640 nan 8.280 nan 0.000 0.510 28 L N 3.193 124.609 121.223 0.321 0.000 2.341 28 L HA 0.278 4.616 4.340 -0.003 0.000 0.278 28 L C -0.752 176.421 176.870 0.505 0.000 1.005 28 L CA -0.315 54.772 54.840 0.410 0.000 0.818 28 L CB 0.956 43.180 42.059 0.274 0.000 1.259 28 L HN 0.809 nan 8.230 nan 0.000 0.418 29 H N 1.952 121.215 119.070 0.321 0.000 2.996 29 H HA 0.880 5.434 4.556 -0.003 0.000 0.368 29 H C -0.713 174.769 175.328 0.256 0.000 1.185 29 H CA -0.558 55.625 56.048 0.225 0.000 1.160 29 H CB 1.475 31.325 29.762 0.146 0.000 1.820 29 H HN 0.739 nan 8.280 nan 0.000 0.547 30 G N -0.150 108.706 108.800 0.093 0.000 2.667 30 G HA2 0.624 4.582 3.960 -0.003 0.000 0.310 30 G HA3 0.624 4.582 3.960 -0.003 0.000 0.310 30 G C -1.016 173.955 174.900 0.117 0.000 1.259 30 G CA -0.271 44.882 45.100 0.087 0.000 1.019 30 G HN 0.979 nan 8.290 nan 0.000 0.496 31 E N -1.541 118.723 120.200 0.107 0.000 2.249 31 E HA 0.758 5.107 4.350 -0.003 0.000 0.263 31 E C 0.075 176.709 176.600 0.056 0.000 0.950 31 E CA -0.503 55.945 56.400 0.081 0.000 0.827 31 E CB 0.519 30.252 29.700 0.055 0.000 1.220 31 E HN 1.115 nan 8.360 nan 0.000 0.411 32 K N -0.209 120.214 120.400 0.039 0.000 2.339 32 K HA 0.561 4.880 4.320 -0.003 0.000 0.286 32 K C 1.193 177.810 176.600 0.028 0.000 1.050 32 K CA 0.127 56.431 56.287 0.028 0.000 0.956 32 K CB -0.005 32.506 32.500 0.018 0.000 0.990 32 K HN 2.322 nan 8.250 nan 0.000 0.475 33 G N -0.533 108.283 108.800 0.028 0.000 2.295 33 G HA2 0.277 4.235 3.960 -0.003 0.000 0.287 33 G HA3 0.277 4.235 3.960 -0.003 0.000 0.287 33 G C 0.170 175.089 174.900 0.031 0.000 1.055 33 G CA 1.297 46.413 45.100 0.026 0.000 0.922 33 G HN 1.842 nan 8.290 nan 0.000 0.503 34 K N -0.384 120.040 120.400 0.041 0.000 2.572 34 K HA 0.787 5.105 4.320 -0.003 0.000 0.263 34 K C -0.250 176.386 176.600 0.059 0.000 0.932 34 K CA -0.404 55.913 56.287 0.049 0.000 0.838 34 K CB 0.975 33.509 32.500 0.058 0.000 1.366 34 K HN 0.753 nan 8.250 nan 0.000 0.425 35 L N 1.021 122.273 121.223 0.049 0.000 2.399 35 L HA 0.861 5.200 4.340 -0.003 0.000 0.266 35 L C 0.944 177.835 176.870 0.035 0.000 1.114 35 L CA -0.152 54.709 54.840 0.035 0.000 0.804 35 L CB 1.725 43.793 42.059 0.015 0.000 1.146 35 L HN 1.301 nan 8.230 nan 0.000 0.451 36 G N 1.509 110.295 108.800 -0.022 0.000 3.239 36 G HA2 0.006 3.965 3.960 -0.003 0.000 0.666 36 G HA3 0.006 3.965 3.960 -0.003 0.000 0.666 36 G C -1.477 173.286 174.900 -0.229 0.000 1.313 36 G CA -0.906 44.098 45.100 -0.161 0.000 1.001 36 G HN 0.304 nan 8.290 nan 0.000 0.573 37 Q N 0.613 120.167 119.800 -0.411 0.000 2.333 37 Q HA 0.684 5.023 4.340 -0.003 0.000 0.267 37 Q C -0.988 174.679 176.000 -0.555 0.000 1.012 37 Q CA -0.423 55.217 55.803 -0.271 0.000 0.824 37 Q CB 2.273 30.967 28.738 -0.072 0.000 1.290 37 Q HN 0.603 nan 8.270 nan 0.000 0.449 38 Y N 0.571 120.782 120.300 -0.147 0.000 2.536 38 Y HA 0.457 5.007 4.550 -0.000 0.000 0.347 38 Y C 0.281 176.221 175.900 0.066 0.000 1.000 38 Y CA -1.056 56.974 58.100 -0.116 0.000 1.051 38 Y CB 1.484 39.781 38.460 -0.272 0.000 1.259 38 Y HN 0.385 nan 8.280 nan 0.000 0.468 39 I N 3.064 123.800 120.570 0.277 0.000 2.472 39 I HA 0.471 4.640 4.170 -0.003 0.000 0.290 39 I C -0.074 176.259 176.117 0.361 0.000 1.016 39 I CA -0.454 61.027 61.300 0.302 0.000 1.348 39 I CB 1.260 39.324 38.000 0.106 0.000 1.417 39 I HN 0.779 nan 8.210 nan 0.000 0.521 40 R N 4.559 125.291 120.500 0.386 0.000 2.710 40 R HA 0.625 4.963 4.340 -0.003 0.000 0.270 40 R C -1.036 175.396 176.300 0.220 0.000 1.021 40 R CA -0.990 55.255 56.100 0.241 0.000 0.889 40 R CB 1.158 31.534 30.300 0.127 0.000 1.243 40 R HN 0.388 nan 8.270 nan 0.000 0.464 41 L N 0.539 121.825 121.223 0.104 0.000 3.664 41 L HA -0.151 4.187 4.340 -0.003 0.000 0.560 41 L C -0.749 176.238 176.870 0.195 0.000 1.285 41 L CA -0.083 54.808 54.840 0.086 0.000 0.864 41 L CB -1.222 40.792 42.059 -0.075 0.000 1.512 41 L HN 0.447 nan 8.230 nan 0.000 0.853 42 V N 1.029 121.043 119.914 0.166 0.000 2.405 42 V HA 0.089 4.207 4.120 -0.003 0.000 0.264 42 V C 1.081 177.254 176.094 0.131 0.000 1.048 42 V CA -0.224 62.182 62.300 0.176 0.000 0.966 42 V CB 1.059 32.953 31.823 0.119 0.000 1.015 42 V HN 0.303 nan 8.190 nan 0.000 0.477 43 E N 7.089 127.378 120.200 0.148 0.000 2.344 43 E HA 0.176 4.525 4.350 -0.003 0.000 0.270 43 E C -2.336 174.313 176.600 0.082 0.000 1.021 43 E CA -1.592 54.872 56.400 0.107 0.000 0.887 43 E CB 0.439 30.206 29.700 0.112 0.000 0.997 43 E HN 0.481 nan 8.360 nan 0.000 0.429 44 P HA -0.029 nan 4.420 nan 0.000 0.265 44 P C 0.608 177.936 177.300 0.047 0.000 1.193 44 P CA 0.629 63.758 63.100 0.047 0.000 0.765 44 P CB 0.557 32.278 31.700 0.036 0.000 0.823 45 G N 1.643 110.469 108.800 0.043 0.000 2.162 45 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.260 45 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.260 45 G C 0.358 175.289 174.900 0.050 0.000 0.976 45 G CA 0.419 45.543 45.100 0.040 0.000 0.655 45 G HN 0.821 nan 8.290 nan 0.000 0.533 46 S N -0.421 115.320 115.700 0.068 0.000 2.652 46 S HA 0.682 5.150 4.470 -0.003 0.000 0.270 46 S C -0.819 173.839 174.600 0.096 0.000 1.243 46 S CA -0.726 57.527 58.200 0.089 0.000 0.999 46 S CB 2.303 65.578 63.200 0.125 0.000 0.973 46 S HN -0.054 nan 8.310 nan 0.000 0.544 47 P HA -0.077 nan 4.420 nan 0.000 0.216 47 P C 1.530 178.909 177.300 0.131 0.000 1.150 47 P CA 1.950 65.132 63.100 0.136 0.000 0.843 47 P CB -0.245 31.578 31.700 0.204 0.000 0.787 48 A N -0.209 122.714 122.820 0.172 0.000 1.877 48 A HA -0.251 4.068 4.320 -0.003 0.000 0.216 48 A C 2.352 179.958 177.584 0.037 0.000 1.186 48 A CA 1.833 53.928 52.037 0.096 0.000 0.620 48 A CB -1.294 17.823 19.000 0.195 0.000 0.822 48 A HN 0.200 nan 8.150 nan 0.000 0.443 49 E N 0.003 120.242 120.200 0.065 0.000 2.051 49 E HA -0.212 4.136 4.350 -0.003 0.000 0.192 49 E C 1.912 178.527 176.600 0.025 0.000 0.991 49 E CA 1.420 57.844 56.400 0.041 0.000 0.799 49 E CB -0.126 29.604 29.700 0.050 0.000 0.748 49 E HN 0.604 nan 8.360 nan 0.000 0.449 50 K N -0.131 120.289 120.400 0.034 0.000 2.211 50 K HA -0.107 4.212 4.320 -0.003 0.000 0.204 50 K C 1.897 178.505 176.600 0.013 0.000 1.047 50 K CA 0.963 57.266 56.287 0.025 0.000 0.935 50 K CB -0.029 32.491 32.500 0.033 0.000 0.728 50 K HN 0.121 nan 8.250 nan 0.000 0.452 51 A N 0.229 123.053 122.820 0.007 0.000 2.169 51 A HA 0.168 4.486 4.320 -0.003 0.000 0.212 51 A C 1.433 178.999 177.584 -0.030 0.000 1.153 51 A CA 0.916 52.945 52.037 -0.014 0.000 0.756 51 A CB -0.129 18.853 19.000 -0.029 0.000 0.813 51 A HN 0.398 nan 8.150 nan 0.000 0.471 52 G N -1.344 107.440 108.800 -0.026 0.000 2.134 52 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.209 52 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.209 52 G C 0.024 174.896 174.900 -0.048 0.000 0.993 52 G CA 0.036 45.118 45.100 -0.029 0.000 0.669 52 G HN 0.385 nan 8.290 nan 0.000 0.519 53 L N 0.221 121.399 121.223 -0.075 0.000 2.426 53 L HA 0.606 4.944 4.340 -0.003 0.000 0.271 53 L C 0.818 177.660 176.870 -0.046 0.000 1.169 53 L CA -0.108 54.669 54.840 -0.104 0.000 0.836 53 L CB 0.749 42.678 42.059 -0.215 0.000 1.112 53 L HN 0.131 nan 8.230 nan 0.000 0.465 54 L N 2.301 123.506 121.223 -0.030 0.000 2.388 54 L HA 0.608 4.947 4.340 -0.003 0.000 0.264 54 L C 0.097 176.989 176.870 0.036 0.000 0.998 54 L CA -0.865 53.980 54.840 0.009 0.000 0.817 54 L CB 1.877 43.942 42.059 0.011 0.000 1.338 54 L HN 0.668 nan 8.230 nan 0.000 0.414 55 A N 1.110 123.966 122.820 0.059 0.000 2.531 55 A HA 0.452 4.770 4.320 -0.003 0.000 0.236 55 A C 1.224 178.866 177.584 0.097 0.000 1.062 55 A CA 0.947 53.040 52.037 0.094 0.000 0.760 55 A CB -0.169 18.878 19.000 0.077 0.000 0.995 55 A HN 1.237 nan 8.150 nan 0.000 0.501 56 G N 1.671 110.561 108.800 0.150 0.000 2.268 56 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.240 56 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.240 56 G C 0.093 175.111 174.900 0.198 0.000 1.010 56 G CA 0.341 45.532 45.100 0.152 0.000 0.618 56 G HN 0.863 nan 8.290 nan 0.000 0.516 57 D N 0.655 121.134 120.400 0.131 0.000 2.449 57 D HA 0.358 4.996 4.640 -0.003 0.000 0.236 57 D C 0.849 177.209 176.300 0.099 0.000 1.149 57 D CA 0.328 54.379 54.000 0.084 0.000 0.878 57 D CB 0.573 41.376 40.800 0.006 0.000 1.198 57 D HN 0.536 nan 8.370 nan 0.000 0.446 58 R N 1.790 122.293 120.500 0.006 0.000 2.393 58 R HA 0.358 4.696 4.340 -0.003 0.000 0.310 58 R C -0.862 175.325 176.300 -0.188 0.000 0.968 58 R CA -0.874 55.097 56.100 -0.216 0.000 0.867 58 R CB 0.687 30.861 30.300 -0.211 0.000 1.124 58 R HN 0.232 nan 8.270 nan 0.000 0.450 59 L N 5.505 126.587 121.223 -0.235 0.000 2.319 59 L HA 0.170 4.508 4.340 -0.003 0.000 0.280 59 L C -0.008 176.777 176.870 -0.142 0.000 1.099 59 L CA 0.473 55.219 54.840 -0.156 0.000 0.828 59 L CB 1.727 43.710 42.059 -0.126 0.000 1.150 59 L HN 0.661 nan 8.230 nan 0.000 0.442 60 V N 3.305 123.157 119.914 -0.104 0.000 2.908 60 V HA 0.284 4.402 4.120 -0.003 0.000 0.240 60 V C 0.459 176.512 176.094 -0.067 0.000 1.117 60 V CA 0.380 62.631 62.300 -0.083 0.000 1.133 60 V CB -0.018 31.765 31.823 -0.067 0.000 0.857 60 V HN 0.776 nan 8.190 nan 0.000 0.478 61 E N -0.460 119.701 120.200 -0.065 0.000 2.317 61 E HA 0.612 4.960 4.350 -0.003 0.000 0.270 61 E C -1.762 174.803 176.600 -0.059 0.000 0.885 61 E CA -0.452 55.915 56.400 -0.055 0.000 0.760 61 E CB 3.278 32.951 29.700 -0.046 0.000 1.227 61 E HN -0.010 nan 8.360 nan 0.000 0.434 62 V N 3.090 122.974 119.914 -0.050 0.000 2.444 62 V HA 0.183 4.301 4.120 -0.003 0.000 0.294 62 V C -0.227 175.844 176.094 -0.039 0.000 1.022 62 V CA -0.961 61.308 62.300 -0.050 0.000 0.850 62 V CB 1.306 33.102 31.823 -0.045 0.000 0.992 62 V HN 0.731 nan 8.190 nan 0.000 0.426 63 N N 4.122 122.798 118.700 -0.040 0.000 2.705 63 N HA -0.214 4.524 4.740 -0.003 0.000 0.255 63 N C 1.162 176.658 175.510 -0.024 0.000 1.008 63 N CA 1.519 54.552 53.050 -0.028 0.000 0.742 63 N CB -0.950 37.525 38.487 -0.019 0.000 0.906 63 N HN 1.554 nan 8.380 nan 0.000 0.541 64 G N -1.407 107.377 108.800 -0.027 0.000 2.148 64 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.254 64 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.254 64 G C -0.375 174.511 174.900 -0.023 0.000 0.981 64 G CA 0.532 45.618 45.100 -0.024 0.000 0.670 64 G HN 0.465 nan 8.290 nan 0.000 0.528 65 E N 0.281 120.466 120.200 -0.026 0.000 2.210 65 E HA 0.266 4.614 4.350 -0.003 0.000 0.266 65 E C -0.523 176.059 176.600 -0.030 0.000 0.883 65 E CA -0.933 55.453 56.400 -0.024 0.000 0.761 65 E CB 1.213 30.900 29.700 -0.022 0.000 1.156 65 E HN 0.207 nan 8.360 nan 0.000 0.412 66 N N 2.246 120.929 118.700 -0.028 0.000 2.452 66 N HA 0.027 4.766 4.740 -0.003 0.000 0.266 66 N C 0.475 175.965 175.510 -0.034 0.000 1.175 66 N CA 0.126 53.156 53.050 -0.032 0.000 0.945 66 N CB 0.887 39.358 38.487 -0.028 0.000 1.063 66 N HN 0.294 nan 8.380 nan 0.000 0.472 67 V N 0.882 120.770 119.914 -0.043 0.000 3.319 67 V HA 0.255 4.373 4.120 -0.003 0.000 0.317 67 V C 1.324 177.388 176.094 -0.052 0.000 1.411 67 V CA -0.064 62.209 62.300 -0.045 0.000 1.112 67 V CB -0.202 31.591 31.823 -0.050 0.000 1.031 67 V HN 0.527 nan 8.190 nan 0.000 0.448 68 E N 1.065 121.234 120.200 -0.051 0.000 2.204 68 E HA -0.095 4.253 4.350 -0.003 0.000 0.195 68 E C 1.001 177.575 176.600 -0.043 0.000 0.990 68 E CA 0.931 57.296 56.400 -0.058 0.000 0.821 68 E CB 0.095 29.766 29.700 -0.049 0.000 0.750 68 E HN 0.489 nan 8.360 nan 0.000 0.477 69 K N 0.810 121.193 120.400 -0.029 0.000 2.440 69 K HA 0.216 4.534 4.320 -0.003 0.000 0.206 69 K C 0.032 176.625 176.600 -0.012 0.000 1.025 69 K CA 0.127 56.404 56.287 -0.017 0.000 1.135 69 K CB 0.607 33.100 32.500 -0.011 0.000 0.856 69 K HN 0.141 nan 8.250 nan 0.000 0.502 70 E N 1.369 121.559 120.200 -0.017 0.000 2.283 70 E HA 0.127 4.475 4.350 -0.003 0.000 0.267 70 E C 0.127 176.729 176.600 0.002 0.000 1.045 70 E CA -0.279 56.114 56.400 -0.011 0.000 0.884 70 E CB 1.248 30.936 29.700 -0.021 0.000 1.106 70 E HN 0.102 nan 8.360 nan 0.000 0.408 71 T N -1.800 112.762 114.554 0.013 0.000 2.788 71 T HA -0.006 4.342 4.350 -0.003 0.000 0.287 71 T C 1.127 175.859 174.700 0.054 0.000 1.007 71 T CA -0.213 61.913 62.100 0.044 0.000 1.005 71 T CB 0.839 69.735 68.868 0.047 0.000 1.012 71 T HN 0.603 nan 8.240 nan 0.000 0.530 72 H N 0.990 120.066 119.070 0.011 0.000 2.319 72 H HA -0.145 4.409 4.556 -0.002 0.000 0.297 72 H C 2.160 177.497 175.328 0.015 0.000 1.097 72 H CA 2.532 58.591 56.048 0.018 0.000 1.285 72 H CB -0.248 29.535 29.762 0.035 0.000 1.368 72 H HN 0.642 nan 8.280 nan 0.000 0.495 73 Q N 0.291 120.105 119.800 0.024 0.000 2.084 73 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 73 Q C 2.502 178.462 176.000 -0.067 0.000 0.978 73 Q CA 1.831 57.616 55.803 -0.030 0.000 0.844 73 Q CB -0.182 28.576 28.738 0.034 0.000 0.898 73 Q HN 0.650 nan 8.270 nan 0.000 0.426 74 Q N -0.551 119.224 119.800 -0.042 0.000 2.079 74 Q HA -0.101 4.237 4.340 -0.003 0.000 0.200 74 Q C 2.092 178.055 176.000 -0.062 0.000 0.974 74 Q CA 1.509 57.289 55.803 -0.039 0.000 0.840 74 Q CB 0.004 28.729 28.738 -0.022 0.000 0.898 74 Q HN 0.243 nan 8.270 nan 0.000 0.430 75 V N 0.017 119.879 119.914 -0.087 0.000 2.358 75 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 75 V C 2.226 178.251 176.094 -0.115 0.000 1.047 75 V CA 1.279 63.524 62.300 -0.093 0.000 1.035 75 V CB -0.477 31.291 31.823 -0.091 0.000 0.658 75 V HN 0.176 nan 8.190 nan 0.000 0.452 76 V N 0.167 119.960 119.914 -0.202 0.000 2.332 76 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 76 V C 2.608 178.649 176.094 -0.088 0.000 1.055 76 V CA 2.436 64.630 62.300 -0.176 0.000 1.038 76 V CB -0.763 30.902 31.823 -0.263 0.000 0.651 76 V HN 0.571 nan 8.190 nan 0.000 0.450 77 S N -0.546 115.110 115.700 -0.073 0.000 2.370 77 S HA -0.224 4.244 4.470 -0.003 0.000 0.226 77 S C 2.073 176.658 174.600 -0.024 0.000 1.033 77 S CA 1.597 59.774 58.200 -0.038 0.000 1.011 77 S CB -0.339 62.843 63.200 -0.031 0.000 0.852 77 S HN 0.550 nan 8.310 nan 0.000 0.457 78 R N 0.435 120.917 120.500 -0.030 0.000 2.092 78 R HA 0.056 4.395 4.340 -0.003 0.000 0.231 78 R C 2.175 178.469 176.300 -0.009 0.000 1.119 78 R CA 1.200 57.288 56.100 -0.019 0.000 0.970 78 R CB -0.430 29.855 30.300 -0.026 0.000 0.864 78 R HN 0.411 nan 8.270 nan 0.000 0.440 79 I N 0.222 120.785 120.570 -0.010 0.000 2.286 79 I HA -0.221 3.947 4.170 -0.003 0.000 0.245 79 I C 2.293 178.450 176.117 0.067 0.000 1.104 79 I CA 1.237 62.543 61.300 0.010 0.000 1.397 79 I CB -0.178 37.828 38.000 0.010 0.000 1.072 79 I HN 0.086 nan 8.210 nan 0.000 0.417 80 R N 1.156 121.684 120.500 0.048 0.000 2.189 80 R HA 0.086 4.425 4.340 -0.003 0.000 0.218 80 R C 1.177 177.507 176.300 0.049 0.000 1.074 80 R CA 0.409 56.546 56.100 0.061 0.000 0.991 80 R CB -0.310 30.000 30.300 0.018 0.000 0.883 80 R HN 0.297 nan 8.270 nan 0.000 0.457 81 A N 1.291 124.130 122.820 0.031 0.000 2.644 81 A HA 0.002 4.320 4.320 -0.003 0.000 0.230 81 A C 1.033 178.633 177.584 0.026 0.000 1.080 81 A CA 0.671 52.719 52.037 0.019 0.000 0.773 81 A CB -0.064 18.942 19.000 0.011 0.000 1.007 81 A HN 0.454 nan 8.150 nan 0.000 0.512 82 A N -0.439 122.390 122.820 0.016 0.000 1.897 82 A HA 0.383 4.702 4.320 -0.003 0.000 0.203 82 A C 0.552 178.149 177.584 0.022 0.000 1.491 82 A CA 1.580 53.626 52.037 0.015 0.000 1.578 82 A CB -2.125 16.880 19.000 0.008 0.000 0.694 82 A HN 2.399 nan 8.150 nan 0.000 0.626 83 L N -3.323 117.922 121.223 0.037 0.000 2.376 83 L HA 0.811 5.150 4.340 -0.003 0.000 0.258 83 L C 0.588 177.503 176.870 0.075 0.000 1.013 83 L CA -0.174 54.694 54.840 0.047 0.000 0.822 83 L CB 0.680 42.767 42.059 0.047 0.000 1.388 83 L HN 0.652 nan 8.230 nan 0.000 0.413 84 N N -0.252 118.489 118.700 0.068 0.000 2.270 84 N HA 0.733 5.471 4.740 -0.003 0.000 0.198 84 N C 0.249 175.847 175.510 0.147 0.000 1.117 84 N CA 0.956 54.050 53.050 0.072 0.000 0.845 84 N CB 0.484 38.986 38.487 0.025 0.000 0.980 84 N HN 2.217 nan 8.380 nan 0.000 0.486 85 A N -0.900 122.030 122.820 0.183 0.000 2.556 85 A HA 0.865 5.183 4.320 -0.003 0.000 0.294 85 A C -1.209 176.456 177.584 0.134 0.000 1.091 85 A CA -0.716 51.437 52.037 0.194 0.000 0.704 85 A CB 1.643 20.704 19.000 0.101 0.000 1.300 85 A HN 0.894 nan 8.150 nan 0.000 0.406 86 V N 0.697 120.635 119.914 0.039 0.000 2.969 86 V HA 0.643 4.762 4.120 -0.003 0.000 0.304 86 V C -1.387 174.656 176.094 -0.086 0.000 1.192 86 V CA -0.653 61.603 62.300 -0.073 0.000 0.962 86 V CB 2.212 33.899 31.823 -0.226 0.000 1.045 86 V HN 0.951 nan 8.190 nan 0.000 0.428 87 R N 5.769 126.226 120.500 -0.071 0.000 2.360 87 R HA 0.683 5.021 4.340 -0.003 0.000 0.318 87 R C -1.374 174.875 176.300 -0.086 0.000 0.950 87 R CA -0.501 55.559 56.100 -0.068 0.000 0.837 87 R CB 1.558 31.833 30.300 -0.042 0.000 1.165 87 R HN 0.578 nan 8.270 nan 0.000 0.458 88 L N 4.356 125.513 121.223 -0.110 0.000 2.313 88 L HA 0.455 4.794 4.340 -0.003 0.000 0.283 88 L C -0.694 176.117 176.870 -0.099 0.000 1.013 88 L CA -1.024 53.745 54.840 -0.118 0.000 0.816 88 L CB 1.485 43.437 42.059 -0.177 0.000 1.236 88 L HN 0.316 nan 8.230 nan 0.000 0.419 89 L N 5.488 126.662 121.223 -0.083 0.000 2.264 89 L HA 0.631 4.969 4.340 -0.003 0.000 0.289 89 L C -0.259 176.565 176.870 -0.078 0.000 1.044 89 L CA -0.200 54.598 54.840 -0.070 0.000 0.807 89 L CB 1.497 43.523 42.059 -0.055 0.000 1.192 89 L HN 0.432 nan 8.230 nan 0.000 0.425 90 V N 3.839 123.708 119.914 -0.074 0.000 2.914 90 V HA 0.934 5.053 4.120 -0.003 0.000 0.314 90 V C -0.630 175.434 176.094 -0.051 0.000 1.084 90 V CA -0.574 61.681 62.300 -0.075 0.000 0.963 90 V CB 1.752 33.522 31.823 -0.088 0.000 1.025 90 V HN 0.674 nan 8.190 nan 0.000 0.432 91 V N -0.990 118.898 119.914 -0.042 0.000 3.102 91 V HA 0.697 4.815 4.120 -0.003 0.000 0.312 91 V C -0.763 175.332 176.094 0.003 0.000 1.135 91 V CA -0.503 61.785 62.300 -0.020 0.000 1.022 91 V CB 1.942 33.753 31.823 -0.019 0.000 1.056 91 V HN 1.021 nan 8.190 nan 0.000 0.436 92 D N 3.053 123.460 120.400 0.012 0.000 2.339 92 D HA 0.411 5.049 4.640 -0.003 0.000 0.241 92 D C -1.639 174.686 176.300 0.043 0.000 1.183 92 D CA -2.041 51.978 54.000 0.031 0.000 0.859 92 D CB 2.009 42.821 40.800 0.020 0.000 1.067 92 D HN 0.404 nan 8.370 nan 0.000 0.484 93 P HA -0.097 nan 4.420 nan 0.000 0.220 93 P C 0.930 178.263 177.300 0.055 0.000 1.148 93 P CA 0.627 63.780 63.100 0.088 0.000 0.803 93 P CB 0.320 32.125 31.700 0.174 0.000 0.782 94 E N -0.465 119.760 120.200 0.042 0.000 2.338 94 E HA -0.111 4.237 4.350 -0.003 0.000 0.197 94 E C 1.804 178.416 176.600 0.020 0.000 1.007 94 E CA 0.864 57.279 56.400 0.026 0.000 0.849 94 E CB -0.750 28.962 29.700 0.019 0.000 0.774 94 E HN 0.482 nan 8.360 nan 0.000 0.506 95 Q N -0.568 119.244 119.800 0.020 0.000 2.280 95 Q HA 0.233 4.572 4.340 -0.003 0.000 0.228 95 Q C -0.010 175.996 176.000 0.011 0.000 0.857 95 Q CA 0.229 56.040 55.803 0.013 0.000 0.939 95 Q CB 0.922 29.666 28.738 0.009 0.000 1.114 95 Q HN 0.351 nan 8.270 nan 0.000 0.514 96 D N 0.391 120.800 120.400 0.015 0.000 2.787 96 D HA 0.336 4.974 4.640 -0.003 0.000 0.246 96 D C -1.102 175.206 176.300 0.014 0.000 1.150 96 D CA -0.071 53.935 54.000 0.010 0.000 0.864 96 D CB 2.020 42.823 40.800 0.004 0.000 1.481 96 D HN -0.210 nan 8.370 nan 0.000 0.509 97 T N 2.693 117.253 114.554 0.010 0.000 2.886 97 T HA 0.334 4.682 4.350 -0.003 0.000 0.292 97 T C -0.086 174.616 174.700 0.004 0.000 1.012 97 T CA -0.684 61.423 62.100 0.011 0.000 0.982 97 T CB 2.027 70.903 68.868 0.013 0.000 1.018 97 T HN 0.291 nan 8.240 nan 0.000 0.451 98 R N 3.153 123.655 120.500 0.002 0.000 2.308 98 R HA 0.642 4.980 4.340 -0.003 0.000 0.305 98 R C -0.960 175.340 176.300 0.000 0.000 1.053 98 R CA -0.302 55.796 56.100 -0.003 0.000 0.957 98 R CB 0.315 30.610 30.300 -0.008 0.000 1.022 98 R HN 0.563 nan 8.270 nan 0.000 0.461 99 L N 0.000 121.222 121.223 -0.001 0.000 2.949 99 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 99 L CA 0.000 54.840 54.840 0.001 0.000 0.813 99 L CB 0.000 42.060 42.059 0.001 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502