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 2qvt_1_A DATA FIRST_RESID 37 DATA SEQUENCE GYTRFYRSPT ASVTLSGLVN VKWDNEQMTM PLFKWIGGEQ AEELHFCVHI DATA SEQUENCE AHSIGPKLNL ARTLGTVNSN MDQHWAQAHR HSGATRRTIQ DFHLFANDIP DATA SEQUENCE NFPDYIKIKL VPK 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 37 G C 0.000 174.829 174.900 -0.118 0.000 0.946 37 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 38 Y N 0.388 120.694 120.300 0.009 0.000 2.480 38 Y HA 0.416 4.964 4.550 -0.002 0.000 0.338 38 Y C 1.169 177.058 175.900 -0.018 0.000 1.220 38 Y CA 0.553 58.660 58.100 0.011 0.000 1.430 38 Y CB 1.137 39.602 38.460 0.008 0.000 1.311 38 Y HN 0.307 nan 8.280 nan 0.000 0.575 39 T N 4.594 119.263 114.554 0.191 0.000 2.823 39 T HA 0.371 4.720 4.350 -0.002 0.000 0.279 39 T C -0.363 174.365 174.700 0.046 0.000 0.998 39 T CA -0.994 61.151 62.100 0.074 0.000 0.994 39 T CB 0.606 69.501 68.868 0.045 0.000 0.960 39 T HN 0.420 nan 8.240 nan 0.000 0.448 40 R N 1.912 122.355 120.500 -0.095 0.000 2.316 40 R HA 0.286 4.625 4.340 -0.002 0.000 0.314 40 R C -0.905 175.329 176.300 -0.110 0.000 1.069 40 R CA -0.403 55.537 56.100 -0.267 0.000 0.959 40 R CB 0.294 30.069 30.300 -0.875 0.000 0.987 40 R HN 0.412 nan 8.270 nan 0.000 0.446 41 F N 4.561 124.413 119.950 -0.162 0.000 2.347 41 F HA 0.285 4.810 4.527 -0.003 0.000 0.366 41 F C -0.854 174.958 175.800 0.020 0.000 1.107 41 F CA -1.863 56.080 58.000 -0.094 0.000 1.058 41 F CB 0.307 39.226 39.000 -0.135 0.000 1.236 41 F HN 0.368 nan 8.300 nan 0.000 0.456 42 Y N 4.442 124.771 120.300 0.049 0.000 2.411 42 Y HA 0.273 4.821 4.550 -0.002 0.000 0.333 42 Y C 1.234 177.164 175.900 0.049 0.000 1.186 42 Y CA -0.203 57.960 58.100 0.106 0.000 1.381 42 Y CB 0.616 39.139 38.460 0.106 0.000 1.273 42 Y HN 0.290 nan 8.280 nan 0.000 0.546 43 R N 1.965 122.620 120.500 0.259 0.000 4.792 43 R HA 0.114 4.453 4.340 -0.002 0.000 0.205 43 R C -0.477 175.796 176.300 -0.045 0.000 1.875 43 R CA -0.052 56.074 56.100 0.044 0.000 1.588 43 R CB -0.171 30.107 30.300 -0.036 0.000 1.401 43 R HN 0.369 nan 8.270 nan 0.000 0.834 44 S N 0.428 116.160 115.700 0.054 0.000 2.532 44 S HA 0.382 4.851 4.470 -0.002 0.000 0.299 44 S C -1.838 172.775 174.600 0.021 0.000 1.105 44 S CA -1.789 56.419 58.200 0.014 0.000 1.018 44 S CB 1.687 64.937 63.200 0.083 0.000 1.021 44 S HN 0.045 nan 8.310 nan 0.000 0.483 45 P HA -0.098 nan 4.420 nan 0.000 0.218 45 P C 1.164 178.549 177.300 0.141 0.000 1.146 45 P CA 1.300 64.398 63.100 -0.003 0.000 0.813 45 P CB -0.177 31.490 31.700 -0.055 0.000 0.778 46 T N -4.140 110.478 114.554 0.106 0.000 3.129 46 T HA 0.359 4.708 4.350 -0.002 0.000 0.251 46 T C 0.920 175.710 174.700 0.150 0.000 1.117 46 T CA -0.119 62.043 62.100 0.104 0.000 1.034 46 T CB -0.647 68.257 68.868 0.061 0.000 0.968 46 T HN 0.054 nan 8.240 nan 0.000 0.526 47 A N 2.060 125.010 122.820 0.216 0.000 2.540 47 A HA 0.527 4.845 4.320 -0.002 0.000 0.239 47 A C 0.653 178.451 177.584 0.355 0.000 1.061 47 A CA -0.130 52.058 52.037 0.252 0.000 0.758 47 A CB -0.113 18.990 19.000 0.172 0.000 0.991 47 A HN 0.884 nan 8.150 nan 0.000 0.502 48 S N 0.885 116.775 115.700 0.316 0.000 2.543 48 S HA 0.697 5.166 4.470 -0.002 0.000 0.271 48 S C -0.674 174.008 174.600 0.138 0.000 1.148 48 S CA 0.009 58.330 58.200 0.201 0.000 0.914 48 S CB 1.094 64.354 63.200 0.100 0.000 1.096 48 S HN 2.137 nan 8.310 nan 0.000 0.471 49 V N -0.561 119.343 119.914 -0.017 0.000 3.160 49 V HA 0.913 5.032 4.120 -0.002 0.000 0.310 49 V C -0.586 175.463 176.094 -0.075 0.000 1.181 49 V CA -0.760 61.523 62.300 -0.028 0.000 1.047 49 V CB 1.399 33.203 31.823 -0.032 0.000 1.068 49 V HN 0.951 nan 8.190 nan 0.000 0.441 50 T N 2.877 117.395 114.554 -0.060 0.000 2.829 50 T HA 0.703 5.052 4.350 -0.002 0.000 0.280 50 T C -0.572 174.073 174.700 -0.091 0.000 0.999 50 T CA -0.341 61.707 62.100 -0.087 0.000 0.983 50 T CB 1.281 70.092 68.868 -0.094 0.000 0.968 50 T HN 0.667 nan 8.240 nan 0.000 0.446 51 L N 2.319 123.475 121.223 -0.112 0.000 2.287 51 L HA 0.369 4.708 4.340 -0.002 0.000 0.287 51 L C 0.591 177.373 176.870 -0.147 0.000 1.022 51 L CA -0.668 54.111 54.840 -0.100 0.000 0.814 51 L CB 1.486 43.501 42.059 -0.074 0.000 1.217 51 L HN 0.858 nan 8.230 nan 0.000 0.420 52 S N 2.305 117.938 115.700 -0.112 0.000 3.445 52 S HA -0.243 4.226 4.470 -0.002 0.000 0.319 52 S C 1.265 175.773 174.600 -0.152 0.000 1.209 52 S CA 1.012 59.143 58.200 -0.115 0.000 0.934 52 S CB -1.209 61.923 63.200 -0.114 0.000 0.999 52 S HN 1.301 nan 8.310 nan 0.000 0.582 53 G N -0.628 108.073 108.800 -0.165 0.000 2.168 53 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.263 53 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.263 53 G C 0.446 175.147 174.900 -0.331 0.000 0.977 53 G CA 0.727 45.708 45.100 -0.198 0.000 0.659 53 G HN 0.692 nan 8.290 nan 0.000 0.533 54 L N -1.628 119.333 121.223 -0.436 0.000 2.730 54 L HA 0.421 4.760 4.340 -0.002 0.000 0.236 54 L C 0.387 176.767 176.870 -0.817 0.000 1.061 54 L CA 0.202 54.559 54.840 -0.804 0.000 0.898 54 L CB 0.963 42.513 42.059 -0.849 0.000 1.270 54 L HN 0.071 nan 8.230 nan 0.000 0.500 55 V N 1.046 120.693 119.914 -0.445 0.000 2.524 55 V HA 0.342 4.460 4.120 -0.002 0.000 0.297 55 V C -0.838 175.174 176.094 -0.136 0.000 1.035 55 V CA -0.783 61.367 62.300 -0.251 0.000 0.867 55 V CB 1.744 33.486 31.823 -0.135 0.000 1.004 55 V HN 0.117 nan 8.190 nan 0.000 0.426 56 N N 2.655 121.279 118.700 -0.126 0.000 2.530 56 N HA 0.619 5.357 4.740 -0.002 0.000 0.277 56 N C -0.614 174.965 175.510 0.114 0.000 1.168 56 N CA -0.106 52.932 53.050 -0.019 0.000 0.979 56 N CB 1.907 40.400 38.487 0.009 0.000 1.141 56 N HN 0.421 nan 8.380 nan 0.000 0.459 57 V N 1.187 121.104 119.914 0.006 0.000 2.735 57 V HA 0.582 4.700 4.120 -0.002 0.000 0.310 57 V C -0.127 175.717 176.094 -0.416 0.000 1.061 57 V CA -0.799 61.301 62.300 -0.332 0.000 0.913 57 V CB 1.840 33.178 31.823 -0.808 0.000 1.005 57 V HN 0.772 nan 8.190 nan 0.000 0.428 58 K N 1.710 121.783 120.400 -0.545 0.000 2.522 58 K HA 0.601 4.920 4.320 -0.002 0.000 0.275 58 K C -1.630 174.799 176.600 -0.285 0.000 1.006 58 K CA -1.045 55.003 56.287 -0.398 0.000 0.890 58 K CB 1.636 33.738 32.500 -0.663 0.000 1.475 58 K HN 0.435 nan 8.250 nan 0.000 0.441 59 W N 2.198 123.550 121.300 0.087 0.000 2.202 59 W HA 0.048 4.707 4.660 -0.002 0.000 0.332 59 W C 1.166 177.620 176.519 -0.110 0.000 1.263 59 W CA -0.100 57.258 57.345 0.023 0.000 1.223 59 W CB 0.858 30.307 29.460 -0.018 0.000 1.128 59 W HN 0.872 nan 8.180 nan 0.000 0.573 60 D N 0.740 121.291 120.400 0.251 0.000 2.123 60 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 60 D C 0.274 176.609 176.300 0.058 0.000 0.992 60 D CA 1.845 55.904 54.000 0.099 0.000 0.833 60 D CB -0.316 40.555 40.800 0.118 0.000 0.954 60 D HN 0.531 nan 8.370 nan 0.000 0.455 61 N N -1.863 116.883 118.700 0.077 0.000 3.449 61 N HA 0.126 4.864 4.740 -0.002 0.000 0.312 61 N C -0.026 175.465 175.510 -0.031 0.000 1.557 61 N CA -0.695 52.363 53.050 0.013 0.000 0.864 61 N CB 0.620 39.105 38.487 -0.002 0.000 1.799 61 N HN -0.185 nan 8.380 nan 0.000 0.554 62 E N -1.374 118.789 120.200 -0.062 0.000 2.274 62 E HA -0.062 4.287 4.350 -0.002 0.000 0.194 62 E C 0.595 177.094 176.600 -0.168 0.000 0.996 62 E CA 0.888 57.224 56.400 -0.106 0.000 0.840 62 E CB 0.094 29.750 29.700 -0.075 0.000 0.772 62 E HN 0.420 nan 8.360 nan 0.000 0.491 63 Q N -0.645 119.067 119.800 -0.146 0.000 2.432 63 Q HA 0.022 4.361 4.340 -0.002 0.000 0.205 63 Q C 0.537 176.363 176.000 -0.291 0.000 0.945 63 Q CA 0.280 55.976 55.803 -0.178 0.000 0.924 63 Q CB -0.185 28.485 28.738 -0.112 0.000 1.016 63 Q HN 0.319 nan 8.270 nan 0.000 0.503 64 M N 1.098 120.491 119.600 -0.345 0.000 2.298 64 M HA -0.192 4.286 4.480 -0.002 0.000 0.196 64 M C 0.533 176.581 176.300 -0.419 0.000 0.531 64 M CA 0.983 55.861 55.300 -0.703 0.000 0.459 64 M CB -2.026 29.628 32.600 -1.578 0.000 1.279 64 M HN 0.363 nan 8.290 nan 0.000 0.915 65 T N -2.139 112.374 114.554 -0.068 0.000 3.067 65 T HA 0.314 4.662 4.350 -0.002 0.000 0.261 65 T C 0.582 175.397 174.700 0.192 0.000 1.110 65 T CA 0.880 62.996 62.100 0.026 0.000 1.113 65 T CB 0.201 69.085 68.868 0.026 0.000 0.917 65 T HN 0.763 nan 8.240 nan 0.000 0.499 66 M N -1.032 118.795 119.600 0.378 0.000 2.605 66 M HA 0.596 5.075 4.480 -0.002 0.000 0.281 66 M C -3.450 173.106 176.300 0.426 0.000 1.166 66 M CA -1.972 53.576 55.300 0.413 0.000 0.875 66 M CB 1.936 34.679 32.600 0.239 0.000 1.732 66 M HN -0.363 nan 8.290 nan 0.000 0.504 67 P HA 0.531 nan 4.420 nan 0.000 0.279 67 P C -1.396 175.670 177.300 -0.389 0.000 1.252 67 P CA -0.404 62.503 63.100 -0.322 0.000 0.811 67 P CB 1.260 32.598 31.700 -0.604 0.000 1.035 68 L N 1.164 122.068 121.223 -0.531 0.000 2.319 68 L HA 0.581 4.920 4.340 -0.002 0.000 0.267 68 L C -0.243 176.361 176.870 -0.442 0.000 1.011 68 L CA -0.829 53.834 54.840 -0.295 0.000 0.818 68 L CB 1.124 43.190 42.059 0.012 0.000 1.316 68 L HN 0.269 nan 8.230 nan 0.000 0.432 69 F N 0.589 120.772 119.950 0.388 0.000 2.565 69 F HA 0.572 5.097 4.527 -0.003 0.000 0.313 69 F C -0.160 175.661 175.800 0.036 0.000 1.091 69 F CA -0.759 57.377 58.000 0.226 0.000 0.915 69 F CB 2.061 41.122 39.000 0.101 0.000 1.208 69 F HN 0.214 nan 8.300 nan 0.000 0.453 70 K N 2.744 123.069 120.400 -0.125 0.000 2.535 70 K HA 0.126 4.444 4.320 -0.002 0.000 0.250 70 K C -1.363 175.127 176.600 -0.184 0.000 0.948 70 K CA -0.648 55.393 56.287 -0.409 0.000 0.796 70 K CB 1.622 33.370 32.500 -1.252 0.000 1.216 70 K HN 0.819 nan 8.250 nan 0.000 0.432 71 W N 7.263 128.425 121.300 -0.230 0.000 2.417 71 W HA 0.022 4.681 4.660 -0.001 0.000 0.332 71 W C 0.014 176.409 176.519 -0.207 0.000 1.413 71 W CA 0.112 57.338 57.345 -0.198 0.000 1.299 71 W CB 0.369 29.739 29.460 -0.149 0.000 1.304 71 W HN 0.626 nan 8.180 nan 0.000 0.565 72 I N 3.154 123.281 120.570 -0.738 0.000 4.050 72 I HA 0.315 4.484 4.170 -0.002 0.000 0.327 72 I C 1.367 177.041 176.117 -0.739 0.000 1.473 72 I CA -0.122 60.835 61.300 -0.570 0.000 1.124 72 I CB 0.067 37.847 38.000 -0.367 0.000 1.129 72 I HN 0.401 nan 8.210 nan 0.000 0.428 73 G N 0.700 108.595 108.800 -1.508 0.000 3.124 73 G HA2 0.448 4.406 3.960 -0.002 0.000 0.212 73 G HA3 0.448 4.406 3.960 -0.002 0.000 0.212 73 G C 0.931 175.729 174.900 -0.170 0.000 1.181 73 G CA 0.236 44.744 45.100 -0.987 0.000 0.803 73 G HN 0.905 nan 8.290 nan 0.000 0.529 74 G N 0.077 108.864 108.800 -0.022 0.000 2.877 74 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.279 74 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.279 74 G C -0.053 175.043 174.900 0.326 0.000 1.431 74 G CA -0.037 45.151 45.100 0.146 0.000 0.883 74 G HN 0.794 nan 8.290 nan 0.000 0.547 75 E N 0.108 120.408 120.200 0.168 0.000 2.415 75 E HA 0.348 4.697 4.350 -0.002 0.000 0.263 75 E C -0.124 176.537 176.600 0.100 0.000 0.995 75 E CA 0.102 56.570 56.400 0.113 0.000 0.915 75 E CB 0.356 30.087 29.700 0.052 0.000 0.951 75 E HN 0.391 nan 8.360 nan 0.000 0.449 76 Q N 2.979 122.795 119.800 0.028 0.000 2.331 76 Q HA 0.304 4.642 4.340 -0.002 0.000 0.267 76 Q C 0.384 176.360 176.000 -0.039 0.000 1.006 76 Q CA -0.085 55.711 55.803 -0.012 0.000 0.818 76 Q CB 1.858 30.533 28.738 -0.104 0.000 1.276 76 Q HN 0.726 nan 8.270 nan 0.000 0.450 77 A N 3.442 126.251 122.820 -0.019 0.000 1.885 77 A HA -0.179 4.140 4.320 -0.002 0.000 0.215 77 A C 0.680 178.238 177.584 -0.044 0.000 1.255 77 A CA 1.395 53.418 52.037 -0.024 0.000 0.692 77 A CB -0.252 18.740 19.000 -0.013 0.000 0.842 77 A HN 0.633 nan 8.150 nan 0.000 0.465 78 E N 0.307 120.478 120.200 -0.048 0.000 2.319 78 E HA 0.292 4.641 4.350 -0.002 0.000 0.268 78 E C -0.125 176.410 176.600 -0.109 0.000 1.050 78 E CA -0.451 55.914 56.400 -0.059 0.000 0.878 78 E CB 0.603 30.277 29.700 -0.042 0.000 1.066 78 E HN 0.558 nan 8.360 nan 0.000 0.406 79 E N 1.909 122.040 120.200 -0.115 0.000 2.417 79 E HA 0.060 4.408 4.350 -0.002 0.000 0.261 79 E C -0.696 175.744 176.600 -0.267 0.000 1.000 79 E CA -0.039 56.232 56.400 -0.215 0.000 0.919 79 E CB 0.330 29.938 29.700 -0.155 0.000 0.955 79 E HN 0.259 nan 8.360 nan 0.000 0.455 80 L N 4.779 125.755 121.223 -0.412 0.000 2.317 80 L HA 0.411 4.750 4.340 -0.002 0.000 0.281 80 L C -0.514 176.036 176.870 -0.533 0.000 1.024 80 L CA -0.794 53.818 54.840 -0.379 0.000 0.810 80 L CB 1.350 43.274 42.059 -0.225 0.000 1.240 80 L HN 0.637 nan 8.230 nan 0.000 0.427 81 H N 2.046 120.890 119.070 -0.377 0.000 2.569 81 H HA 0.691 5.246 4.556 -0.002 0.000 0.357 81 H C -1.340 173.640 175.328 -0.580 0.000 1.153 81 H CA -0.287 55.611 56.048 -0.250 0.000 1.193 81 H CB 1.808 31.470 29.762 -0.166 0.000 1.602 81 H HN 0.279 nan 8.280 nan 0.000 0.523 82 F N 0.015 120.001 119.950 0.060 0.000 2.596 82 F HA 0.289 4.814 4.527 -0.002 0.000 0.311 82 F C -0.479 175.316 175.800 -0.009 0.000 1.116 82 F CA -0.882 57.120 58.000 0.004 0.000 0.957 82 F CB 1.301 40.300 39.000 -0.001 0.000 1.250 82 F HN 0.451 nan 8.300 nan 0.000 0.444 83 C N 3.071 122.436 119.300 0.108 0.000 2.527 83 C HA 0.634 5.092 4.460 -0.002 0.000 0.396 83 C C 0.087 175.130 174.990 0.087 0.000 1.289 83 C CA -0.408 58.667 59.018 0.096 0.000 2.047 83 C CB 0.040 27.830 27.740 0.083 0.000 2.568 83 C HN 0.543 nan 8.230 nan 0.000 0.573 84 V N 7.360 127.336 119.914 0.104 0.000 2.320 84 V HA 0.224 4.343 4.120 -0.002 0.000 0.265 84 V C 0.016 176.284 176.094 0.290 0.000 1.048 84 V CA -0.238 62.113 62.300 0.084 0.000 0.865 84 V CB -0.031 31.734 31.823 -0.097 0.000 1.043 84 V HN 0.785 nan 8.190 nan 0.000 0.474 85 H N 3.730 122.877 119.070 0.128 0.000 2.562 85 H HA 0.647 5.202 4.556 -0.002 0.000 0.352 85 H C -0.212 175.310 175.328 0.324 0.000 1.125 85 H CA -0.671 55.498 56.048 0.203 0.000 1.379 85 H CB 1.464 31.331 29.762 0.174 0.000 1.464 85 H HN 0.616 nan 8.280 nan 0.000 0.563 86 I N 1.141 121.948 120.570 0.393 0.000 2.619 86 I HA 0.553 4.721 4.170 -0.002 0.000 0.292 86 I C -0.583 175.711 176.117 0.296 0.000 1.100 86 I CA -0.845 60.650 61.300 0.324 0.000 1.043 86 I CB 1.347 39.467 38.000 0.200 0.000 1.239 86 I HN 0.675 nan 8.210 nan 0.000 0.420 87 A N 6.211 129.080 122.820 0.081 0.000 2.351 87 A HA 0.411 4.730 4.320 -0.002 0.000 0.257 87 A C -0.719 177.172 177.584 0.512 0.000 1.087 87 A CA -0.009 52.114 52.037 0.144 0.000 0.798 87 A CB 0.143 18.986 19.000 -0.262 0.000 1.033 87 A HN 0.865 nan 8.150 nan 0.000 0.488 88 H N 0.811 120.030 119.070 0.248 0.000 2.458 88 H HA 0.258 4.812 4.556 -0.002 0.000 0.330 88 H C 0.876 176.217 175.328 0.021 0.000 1.111 88 H CA -0.020 56.135 56.048 0.179 0.000 1.245 88 H CB 1.675 31.518 29.762 0.135 0.000 1.456 88 H HN 0.821 nan 8.280 nan 0.000 0.488 89 S N 3.324 118.864 115.700 -0.268 0.000 2.486 89 S HA 0.093 4.562 4.470 -0.002 0.000 0.220 89 S C 0.728 175.194 174.600 -0.224 0.000 1.011 89 S CA -0.027 57.777 58.200 -0.660 0.000 0.921 89 S CB 0.024 62.349 63.200 -1.458 0.000 0.785 89 S HN 0.567 nan 8.310 nan 0.000 0.517 90 I N -4.183 116.323 120.570 -0.106 0.000 3.195 90 I HA 0.787 4.955 4.170 -0.002 0.000 0.313 90 I C 0.202 176.313 176.117 -0.009 0.000 1.237 90 I CA -0.631 60.640 61.300 -0.048 0.000 0.963 90 I CB 1.361 39.320 38.000 -0.068 0.000 1.278 90 I HN 0.367 nan 8.210 nan 0.000 0.460 91 G N 2.485 111.272 108.800 -0.022 0.000 2.627 91 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.214 91 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.214 91 G C -2.985 171.904 174.900 -0.019 0.000 1.331 91 G CA -0.377 44.696 45.100 -0.045 0.000 0.891 91 G HN 0.786 nan 8.290 nan 0.000 0.539 92 P HA 0.385 nan 4.420 nan 0.000 0.271 92 P C -0.272 177.019 177.300 -0.015 0.000 1.218 92 P CA 0.208 63.291 63.100 -0.027 0.000 0.780 92 P CB 0.396 32.068 31.700 -0.047 0.000 0.901 93 K N 1.365 121.759 120.400 -0.009 0.000 3.974 93 K HA -0.150 4.169 4.320 -0.002 0.000 0.280 93 K C 0.837 177.438 176.600 0.002 0.000 0.949 93 K CA -0.079 56.202 56.287 -0.010 0.000 0.817 93 K CB -1.716 30.764 32.500 -0.034 0.000 1.535 93 K HN 0.414 nan 8.250 nan 0.000 0.444 94 L N 0.078 121.326 121.223 0.041 0.000 2.376 94 L HA -0.102 4.237 4.340 -0.002 0.000 0.219 94 L C 1.585 178.517 176.870 0.103 0.000 1.133 94 L CA 0.744 55.636 54.840 0.086 0.000 0.816 94 L CB -0.179 41.939 42.059 0.099 0.000 0.933 94 L HN 0.443 nan 8.230 nan 0.000 0.449 95 N N 0.270 119.016 118.700 0.077 0.000 2.336 95 N HA 0.079 4.817 4.740 -0.002 0.000 0.189 95 N C 0.215 175.773 175.510 0.081 0.000 1.113 95 N CA 0.114 53.220 53.050 0.094 0.000 0.858 95 N CB 0.695 39.227 38.487 0.074 0.000 0.970 95 N HN 0.159 nan 8.380 nan 0.000 0.471 96 L N 1.139 122.384 121.223 0.036 0.000 2.275 96 L HA 0.540 4.879 4.340 -0.002 0.000 0.288 96 L C -0.130 176.724 176.870 -0.027 0.000 1.046 96 L CA -0.620 54.218 54.840 -0.003 0.000 0.805 96 L CB 1.029 43.060 42.059 -0.046 0.000 1.193 96 L HN -0.096 nan 8.230 nan 0.000 0.426 97 A N 4.828 127.649 122.820 0.002 0.000 2.340 97 A HA 0.727 5.045 4.320 -0.002 0.000 0.268 97 A C 0.016 177.493 177.584 -0.179 0.000 1.100 97 A CA -0.478 51.557 52.037 -0.003 0.000 0.803 97 A CB 0.432 19.466 19.000 0.056 0.000 1.043 97 A HN 0.769 nan 8.150 nan 0.000 0.488 98 R N -0.344 120.087 120.500 -0.114 0.000 2.797 98 R HA 0.726 5.065 4.340 -0.002 0.000 0.251 98 R C -0.012 176.249 176.300 -0.065 0.000 1.107 98 R CA -0.307 55.743 56.100 -0.082 0.000 1.084 98 R CB 1.409 31.756 30.300 0.079 0.000 1.205 98 R HN 0.740 nan 8.270 nan 0.000 0.515 99 T N 0.219 114.785 114.554 0.020 0.000 2.885 99 T HA 0.404 4.753 4.350 -0.002 0.000 0.285 99 T C 0.660 175.459 174.700 0.165 0.000 1.019 99 T CA -0.577 61.584 62.100 0.102 0.000 1.010 99 T CB 0.609 69.537 68.868 0.101 0.000 1.022 99 T HN 0.404 nan 8.240 nan 0.000 0.466 100 L N 3.366 124.695 121.223 0.177 0.000 2.567 100 L HA 0.435 4.774 4.340 -0.002 0.000 0.225 100 L C 1.430 178.396 176.870 0.160 0.000 1.119 100 L CA 0.289 55.234 54.840 0.174 0.000 0.871 100 L CB -0.466 41.711 42.059 0.196 0.000 1.036 100 L HN 1.003 nan 8.230 nan 0.000 0.459 101 G N -0.006 108.889 108.800 0.157 0.000 2.362 101 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.517 101 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.517 101 G C -0.505 174.488 174.900 0.156 0.000 1.256 101 G CA -0.382 44.822 45.100 0.173 0.000 1.027 101 G HN 0.065 nan 8.290 nan 0.000 0.491 102 T N -2.282 112.393 114.554 0.202 0.000 2.908 102 T HA 0.904 5.252 4.350 -0.002 0.000 0.290 102 T C 0.178 174.962 174.700 0.141 0.000 1.034 102 T CA 0.031 62.249 62.100 0.197 0.000 1.010 102 T CB 1.683 70.739 68.868 0.313 0.000 1.068 102 T HN 2.174 nan 8.240 nan 0.000 0.481 103 V N 0.007 119.980 119.914 0.097 0.000 3.046 103 V HA 0.952 5.070 4.120 -0.002 0.000 0.316 103 V C -0.945 175.243 176.094 0.157 0.000 1.104 103 V CA -1.281 61.060 62.300 0.067 0.000 1.006 103 V CB 1.409 33.151 31.823 -0.134 0.000 1.058 103 V HN 1.291 nan 8.190 nan 0.000 0.440 104 N N -0.705 118.029 118.700 0.057 0.000 2.647 104 N HA 0.420 5.159 4.740 -0.002 0.000 0.266 104 N C 0.451 175.781 175.510 -0.301 0.000 1.373 104 N CA -0.206 52.759 53.050 -0.141 0.000 0.807 104 N CB 1.561 39.814 38.487 -0.391 0.000 1.513 104 N HN 0.754 nan 8.380 nan 0.000 0.505 105 S N -0.749 114.507 115.700 -0.741 0.000 2.500 105 S HA -0.107 4.362 4.470 -0.002 0.000 0.239 105 S C 0.617 174.762 174.600 -0.758 0.000 0.989 105 S CA 0.554 57.873 58.200 -1.467 0.000 0.951 105 S CB -0.638 61.533 63.200 -1.714 0.000 0.759 105 S HN 0.582 nan 8.310 nan 0.000 0.523 106 N N 1.130 119.593 118.700 -0.396 0.000 2.398 106 N HA 0.234 4.972 4.740 -0.002 0.000 0.188 106 N C 0.217 175.676 175.510 -0.084 0.000 1.122 106 N CA 0.376 53.308 53.050 -0.196 0.000 0.866 106 N CB -0.272 38.137 38.487 -0.131 0.000 0.970 106 N HN 0.559 nan 8.380 nan 0.000 0.462 107 M N 1.205 120.777 119.600 -0.047 0.000 3.607 107 M HA 0.042 4.521 4.480 -0.002 0.000 0.206 107 M C 0.168 176.484 176.300 0.025 0.000 1.314 107 M CA 0.059 55.376 55.300 0.029 0.000 1.526 107 M CB 0.050 32.697 32.600 0.078 0.000 1.101 107 M HN -0.022 nan 8.290 nan 0.000 0.539 108 D N -1.218 119.184 120.400 0.004 0.000 2.407 108 D HA -0.043 4.595 4.640 -0.002 0.000 0.208 108 D C 1.315 177.545 176.300 -0.117 0.000 1.083 108 D CA 0.372 54.377 54.000 0.008 0.000 0.844 108 D CB 0.130 41.003 40.800 0.122 0.000 0.967 108 D HN 0.391 nan 8.370 nan 0.000 0.506 109 Q N -0.656 119.043 119.800 -0.168 0.000 2.387 109 Q HA 0.145 4.483 4.340 -0.002 0.000 0.212 109 Q C -0.027 175.633 176.000 -0.568 0.000 0.925 109 Q CA 0.564 56.150 55.803 -0.363 0.000 0.901 109 Q CB 0.547 29.049 28.738 -0.394 0.000 1.020 109 Q HN 0.372 nan 8.270 nan 0.000 0.545 110 H N -2.017 117.019 119.070 -0.057 0.000 2.679 110 H HA 0.229 4.784 4.556 -0.002 0.000 0.367 110 H C -1.413 173.883 175.328 -0.054 0.000 1.162 110 H CA -0.978 55.061 56.048 -0.015 0.000 1.181 110 H CB 0.807 30.603 29.762 0.057 0.000 1.693 110 H HN 0.055 nan 8.280 nan 0.000 0.538 111 W N 1.419 122.818 121.300 0.165 0.000 2.257 111 W HA 0.384 5.042 4.660 -0.003 0.000 0.337 111 W C 0.122 176.721 176.519 0.133 0.000 1.321 111 W CA 0.162 57.575 57.345 0.114 0.000 1.267 111 W CB 0.345 29.847 29.460 0.070 0.000 1.187 111 W HN 0.564 nan 8.180 nan 0.000 0.565 112 A N 3.274 126.320 122.820 0.378 0.000 2.386 112 A HA 0.453 4.771 4.320 -0.002 0.000 0.311 112 A C -0.698 177.103 177.584 0.361 0.000 1.068 112 A CA -0.929 51.289 52.037 0.303 0.000 0.743 112 A CB 1.047 20.188 19.000 0.234 0.000 1.258 112 A HN 0.643 nan 8.150 nan 0.000 0.429 113 Q N 0.958 120.925 119.800 0.279 0.000 2.361 113 Q HA 0.354 4.693 4.340 -0.002 0.000 0.276 113 Q C 0.655 176.857 176.000 0.338 0.000 1.022 113 Q CA 0.294 56.278 55.803 0.302 0.000 0.898 113 Q CB 0.700 29.558 28.738 0.200 0.000 1.246 113 Q HN 0.927 nan 8.270 nan 0.000 0.410 114 A N 2.567 125.624 122.820 0.395 0.000 2.565 114 A HA -0.093 4.226 4.320 -0.002 0.000 0.237 114 A C -0.418 177.295 177.584 0.217 0.000 1.053 114 A CA 0.200 52.365 52.037 0.213 0.000 0.755 114 A CB -0.076 19.009 19.000 0.142 0.000 0.980 114 A HN 0.821 nan 8.150 nan 0.000 0.506 115 H N 2.647 121.751 119.070 0.057 0.000 2.800 115 H HA 0.260 4.814 4.556 -0.002 0.000 0.291 115 H C 0.078 175.310 175.328 -0.161 0.000 1.076 115 H CA -0.469 55.553 56.048 -0.044 0.000 1.452 115 H CB 0.193 29.931 29.762 -0.039 0.000 1.461 115 H HN 0.649 nan 8.280 nan 0.000 0.488 116 R N 3.798 124.276 120.500 -0.038 0.000 2.349 116 R HA 0.145 4.484 4.340 -0.002 0.000 0.299 116 R C 0.274 176.348 176.300 -0.377 0.000 1.027 116 R CA -0.565 55.470 56.100 -0.108 0.000 0.958 116 R CB 1.081 31.408 30.300 0.044 0.000 1.047 116 R HN 0.793 nan 8.270 nan 0.000 0.468 117 H N -0.733 118.289 119.070 -0.080 0.000 2.885 117 H HA 0.119 4.673 4.556 -0.002 0.000 0.260 117 H C 0.225 175.533 175.328 -0.033 0.000 0.985 117 H CA 0.145 56.130 56.048 -0.105 0.000 1.210 117 H CB 1.294 30.973 29.762 -0.138 0.000 1.466 117 H HN 0.404 nan 8.280 nan 0.000 0.493 118 S N -0.248 115.509 115.700 0.095 0.000 2.542 118 S HA 0.433 4.901 4.470 -0.002 0.000 0.293 118 S C 1.263 175.902 174.600 0.064 0.000 1.089 118 S CA -0.229 58.014 58.200 0.072 0.000 0.961 118 S CB 1.854 65.097 63.200 0.071 0.000 1.062 118 S HN 0.288 nan 8.310 nan 0.000 0.483 119 G N 1.992 110.826 108.800 0.055 0.000 2.443 119 G HA2 0.025 3.983 3.960 -0.002 0.000 0.219 119 G HA3 0.025 3.983 3.960 -0.002 0.000 0.219 119 G C 1.384 176.325 174.900 0.068 0.000 1.131 119 G CA 0.766 45.901 45.100 0.057 0.000 0.775 119 G HN 1.027 nan 8.290 nan 0.000 0.547 120 A N 0.149 123.009 122.820 0.067 0.000 2.121 120 A HA 0.146 4.465 4.320 -0.002 0.000 0.218 120 A C 1.511 179.161 177.584 0.109 0.000 1.154 120 A CA 1.036 53.119 52.037 0.077 0.000 0.679 120 A CB -0.472 18.563 19.000 0.058 0.000 0.795 120 A HN 0.209 nan 8.150 nan 0.000 0.458 121 T N 2.952 117.573 114.554 0.112 0.000 2.761 121 T HA 0.155 4.504 4.350 -0.002 0.000 0.287 121 T C 0.320 175.119 174.700 0.165 0.000 0.931 121 T CA -0.252 61.933 62.100 0.142 0.000 1.164 121 T CB -0.017 68.929 68.868 0.129 0.000 0.876 121 T HN 0.312 nan 8.240 nan 0.000 0.534 122 R N 3.020 123.652 120.500 0.220 0.000 2.538 122 R HA 0.003 4.342 4.340 -0.002 0.000 0.282 122 R C 1.679 178.099 176.300 0.201 0.000 1.009 122 R CA 0.046 56.289 56.100 0.239 0.000 1.063 122 R CB 0.601 31.120 30.300 0.365 0.000 0.945 122 R HN 0.782 nan 8.270 nan 0.000 0.414 123 R N 0.326 120.926 120.500 0.167 0.000 2.173 123 R HA -0.002 4.337 4.340 -0.002 0.000 0.208 123 R C 0.423 176.818 176.300 0.159 0.000 1.035 123 R CA 0.718 56.911 56.100 0.154 0.000 1.004 123 R CB 0.195 30.571 30.300 0.126 0.000 0.917 123 R HN 0.611 nan 8.270 nan 0.000 0.462 124 T N -1.180 113.465 114.554 0.152 0.000 2.924 124 T HA 0.481 4.830 4.350 -0.002 0.000 0.291 124 T C 0.137 174.932 174.700 0.158 0.000 1.045 124 T CA -1.094 61.089 62.100 0.138 0.000 1.015 124 T CB 1.678 70.598 68.868 0.087 0.000 1.103 124 T HN -0.056 nan 8.240 nan 0.000 0.496 125 I N 2.834 123.496 120.570 0.153 0.000 2.618 125 I HA 0.188 4.356 4.170 -0.002 0.000 0.284 125 I C 0.652 176.798 176.117 0.049 0.000 1.146 125 I CA 0.176 61.591 61.300 0.192 0.000 1.425 125 I CB 0.106 38.224 38.000 0.197 0.000 1.383 125 I HN 0.689 nan 8.210 nan 0.000 0.562 126 Q N 4.356 124.111 119.800 -0.076 0.000 2.445 126 Q HA 0.292 4.630 4.340 -0.002 0.000 0.281 126 Q C 0.320 175.941 176.000 -0.631 0.000 1.101 126 Q CA -0.774 54.669 55.803 -0.600 0.000 0.833 126 Q CB 1.353 29.234 28.738 -1.429 0.000 1.416 126 Q HN 0.413 nan 8.270 nan 0.000 0.451 127 D N 0.602 120.691 120.400 -0.518 0.000 2.182 127 D HA -0.121 4.518 4.640 -0.002 0.000 0.201 127 D C 1.577 177.655 176.300 -0.369 0.000 0.986 127 D CA 1.296 55.097 54.000 -0.332 0.000 0.847 127 D CB -0.070 40.614 40.800 -0.193 0.000 0.942 127 D HN 0.505 nan 8.370 nan 0.000 0.467 128 F N -0.809 118.922 119.950 -0.365 0.000 2.699 128 F HA 0.118 4.644 4.527 -0.002 0.000 0.298 128 F C 1.630 177.113 175.800 -0.529 0.000 1.154 128 F CA 0.525 58.248 58.000 -0.461 0.000 1.457 128 F CB -1.155 37.549 39.000 -0.493 0.000 1.106 128 F HN 0.086 nan 8.300 nan 0.000 0.585 129 H N 0.147 118.972 119.070 -0.407 0.000 2.563 129 H HA 0.359 4.914 4.556 -0.002 0.000 0.264 129 H C 0.232 175.432 175.328 -0.213 0.000 0.957 129 H CA -0.278 55.648 56.048 -0.203 0.000 1.173 129 H CB 0.249 29.927 29.762 -0.140 0.000 1.420 129 H HN 0.197 nan 8.280 nan 0.000 0.551 130 L N 1.371 122.458 121.223 -0.226 0.000 2.292 130 L HA 0.268 4.607 4.340 -0.002 0.000 0.284 130 L C -0.930 175.652 176.870 -0.481 0.000 1.065 130 L CA -0.436 54.268 54.840 -0.226 0.000 0.806 130 L CB 0.914 42.874 42.059 -0.166 0.000 1.175 130 L HN 0.068 nan 8.230 nan 0.000 0.431 131 F N 1.421 121.124 119.950 -0.411 0.000 2.458 131 F HA 0.549 5.075 4.527 -0.002 0.000 0.336 131 F C 0.709 176.241 175.800 -0.446 0.000 1.114 131 F CA -0.737 56.949 58.000 -0.522 0.000 0.987 131 F CB 1.604 40.031 39.000 -0.956 0.000 1.130 131 F HN 0.487 nan 8.300 nan 0.000 0.458 132 A N 3.384 126.184 122.820 -0.032 0.000 2.511 132 A HA 0.049 4.368 4.320 -0.002 0.000 0.242 132 A C 0.491 178.200 177.584 0.207 0.000 1.069 132 A CA -0.383 51.694 52.037 0.067 0.000 0.763 132 A CB -0.064 18.979 19.000 0.072 0.000 1.001 132 A HN 0.810 nan 8.150 nan 0.000 0.498 133 N N 1.281 120.156 118.700 0.291 0.000 2.353 133 N HA -0.081 4.658 4.740 -0.002 0.000 0.248 133 N C 0.226 175.929 175.510 0.321 0.000 1.240 133 N CA 0.099 53.407 53.050 0.430 0.000 0.862 133 N CB 0.508 39.236 38.487 0.402 0.000 1.086 133 N HN 0.589 nan 8.380 nan 0.000 0.453 134 D N 2.061 122.651 120.400 0.317 0.000 2.158 134 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 134 D C 0.261 176.661 176.300 0.166 0.000 0.995 134 D CA 1.318 55.440 54.000 0.203 0.000 0.846 134 D CB 0.117 41.007 40.800 0.149 0.000 0.941 134 D HN 0.526 nan 8.370 nan 0.000 0.456 135 I N 1.712 122.399 120.570 0.195 0.000 2.339 135 I HA 0.208 4.377 4.170 -0.002 0.000 0.290 135 I C -2.252 174.037 176.117 0.288 0.000 0.994 135 I CA -2.491 58.944 61.300 0.224 0.000 1.191 135 I CB 1.917 40.041 38.000 0.207 0.000 1.343 135 I HN -0.296 nan 8.210 nan 0.000 0.458 136 P HA -0.011 nan 4.420 nan 0.000 0.263 136 P C -0.143 177.188 177.300 0.052 0.000 1.175 136 P CA 0.497 63.665 63.100 0.113 0.000 0.761 136 P CB 0.304 32.044 31.700 0.067 0.000 0.794 137 N N -1.338 117.348 118.700 -0.024 0.000 2.965 137 N HA -0.179 4.560 4.740 -0.002 0.000 0.232 137 N C -0.273 175.032 175.510 -0.343 0.000 0.913 137 N CA 1.132 54.066 53.050 -0.194 0.000 0.981 137 N CB -1.845 36.471 38.487 -0.284 0.000 1.077 137 N HN 0.331 nan 8.380 nan 0.000 0.589 138 F N 1.332 121.300 119.950 0.030 0.000 2.411 138 F HA 0.535 5.061 4.527 -0.001 0.000 0.324 138 F C -1.528 174.317 175.800 0.075 0.000 1.086 138 F CA -1.856 56.157 58.000 0.022 0.000 1.028 138 F CB 0.335 39.331 39.000 -0.007 0.000 1.284 138 F HN -0.234 nan 8.300 nan 0.000 0.501 139 P HA 0.123 nan 4.420 nan 0.000 0.274 139 P C -0.981 176.555 177.300 0.394 0.000 1.231 139 P CA -0.421 62.831 63.100 0.255 0.000 0.790 139 P CB 0.502 32.338 31.700 0.226 0.000 0.951 140 D N 0.444 120.991 120.400 0.246 0.000 2.364 140 D HA 0.102 4.741 4.640 -0.002 0.000 0.236 140 D C -0.009 176.464 176.300 0.288 0.000 1.221 140 D CA 0.955 55.068 54.000 0.187 0.000 0.891 140 D CB -0.108 40.711 40.800 0.031 0.000 1.190 140 D HN 0.419 nan 8.370 nan 0.000 0.449 141 Y N -2.010 118.361 120.300 0.118 0.000 2.644 141 Y HA 0.612 5.161 4.550 -0.002 0.000 0.338 141 Y C -0.397 175.593 175.900 0.149 0.000 1.119 141 Y CA -1.406 56.681 58.100 -0.022 0.000 1.060 141 Y CB 0.738 38.912 38.460 -0.477 0.000 1.294 141 Y HN 0.322 nan 8.280 nan 0.000 0.472 142 I N -0.454 120.298 120.570 0.304 0.000 2.822 142 I HA 0.700 4.868 4.170 -0.002 0.000 0.312 142 I C -1.174 175.122 176.117 0.298 0.000 1.011 142 I CA -1.350 60.143 61.300 0.322 0.000 1.105 142 I CB 2.241 40.411 38.000 0.284 0.000 1.291 142 I HN 0.606 nan 8.210 nan 0.000 0.474 143 K N 4.964 125.464 120.400 0.166 0.000 2.394 143 K HA 0.637 4.956 4.320 -0.002 0.000 0.260 143 K C -1.020 175.625 176.600 0.076 0.000 0.967 143 K CA -0.496 55.774 56.287 -0.029 0.000 0.855 143 K CB 2.047 34.224 32.500 -0.538 0.000 1.101 143 K HN 0.669 nan 8.250 nan 0.000 0.433 144 I N -0.061 120.686 120.570 0.294 0.000 2.828 144 I HA 0.610 4.779 4.170 -0.002 0.000 0.302 144 I C -1.141 175.197 176.117 0.369 0.000 1.101 144 I CA -0.982 60.537 61.300 0.366 0.000 1.031 144 I CB 2.143 40.282 38.000 0.232 0.000 1.231 144 I HN 0.509 nan 8.210 nan 0.000 0.427 145 K N 4.638 125.207 120.400 0.282 0.000 2.575 145 K HA 0.579 4.898 4.320 -0.002 0.000 0.279 145 K C -2.073 174.549 176.600 0.036 0.000 0.969 145 K CA -1.002 55.337 56.287 0.085 0.000 0.868 145 K CB 2.223 34.677 32.500 -0.077 0.000 1.457 145 K HN 0.722 nan 8.250 nan 0.000 0.426 146 L N 1.868 123.083 121.223 -0.015 0.000 2.312 146 L HA 0.458 4.797 4.340 -0.002 0.000 0.281 146 L C -0.741 176.131 176.870 0.002 0.000 1.070 146 L CA -1.213 53.631 54.840 0.005 0.000 0.805 146 L CB 1.704 43.747 42.059 -0.026 0.000 1.174 146 L HN 0.380 nan 8.230 nan 0.000 0.434 147 V N 4.529 124.429 119.914 -0.022 0.000 2.376 147 V HA 0.283 4.402 4.120 -0.002 0.000 0.287 147 V C -2.162 173.924 176.094 -0.012 0.000 1.015 147 V CA -1.798 60.434 62.300 -0.113 0.000 0.834 147 V CB 1.655 33.208 31.823 -0.451 0.000 1.001 147 V HN 0.604 nan 8.190 nan 0.000 0.428 148 P HA 0.123 nan 4.420 nan 0.000 0.265 148 P C -0.307 176.844 177.300 -0.248 0.000 1.187 148 P CA 0.369 63.316 63.100 -0.256 0.000 0.766 148 P CB 0.660 32.264 31.700 -0.160 0.000 0.820 149 K N 0.000 120.195 120.400 -0.341 0.000 2.780 149 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 149 K CA 0.000 56.160 56.287 -0.212 0.000 0.838 149 K CB 0.000 32.398 32.500 -0.169 0.000 1.064 149 K HN 0.000 nan 8.250 nan 0.000 0.543