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 3k80_1_D DATA FIRST_RESID 20 DATA SEQUENCE KSVNSVTLVG VVHDIQSGFV YEDAVTQFTL TTTSIXXXXX XQEVVVEKDH DATA SEQUENCE HTIRCFGELF SAEVKQKVKE GNVVCVNGRL RLSPQXXXXX XXHFYFPYIQ DATA SEQUENCE VQPPHGQVAV IHGD 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.601 176.600 0.001 0.000 0.988 20 K CA 0.000 56.289 56.287 0.003 0.000 0.838 20 K CB 0.000 32.507 32.500 0.011 0.000 1.064 21 S N 1.132 116.829 115.700 -0.005 0.000 2.474 21 S HA 0.614 5.084 4.470 -0.000 0.000 0.321 21 S C 1.241 175.823 174.600 -0.030 0.000 1.080 21 S CA 0.003 58.193 58.200 -0.017 0.000 1.106 21 S CB 1.330 nan 63.200 nan 0.000 0.984 21 S HN 0.563 nan 8.310 nan 0.000 0.464 22 V N 2.142 122.031 119.914 -0.041 0.000 2.490 22 V HA -0.064 4.056 4.120 -0.000 0.000 0.250 22 V C 0.924 176.988 176.094 -0.051 0.000 1.061 22 V CA 1.610 63.883 62.300 -0.045 0.000 1.064 22 V CB -0.368 31.425 31.823 -0.050 0.000 0.670 22 V HN 0.885 nan 8.190 nan 0.000 0.461 23 N N -0.004 118.659 118.700 -0.061 0.000 2.519 23 N HA 0.288 5.027 4.740 -0.000 0.000 0.286 23 N C -1.320 174.155 175.510 -0.058 0.000 1.079 23 N CA 0.128 53.139 53.050 -0.064 0.000 0.878 23 N CB 1.910 40.348 38.487 -0.082 0.000 1.375 23 N HN 0.129 nan 8.380 nan 0.000 0.514 24 S N 2.748 118.421 115.700 -0.046 0.000 2.572 24 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 24 S C -1.611 172.968 174.600 -0.035 0.000 1.150 24 S CA -0.409 57.770 58.200 -0.034 0.000 0.944 24 S CB 0.787 63.974 63.200 -0.022 0.000 1.071 24 S HN 0.159 nan 8.310 nan 0.000 0.479 25 V N 3.503 123.396 119.914 -0.035 0.000 2.735 25 V HA 0.684 4.804 4.120 -0.000 0.000 0.310 25 V C -0.425 175.645 176.094 -0.041 0.000 1.061 25 V CA -0.642 61.630 62.300 -0.046 0.000 0.913 25 V CB 2.220 34.004 31.823 -0.064 0.000 1.005 25 V HN 0.908 nan 8.190 nan 0.000 0.428 26 T N 5.858 120.383 114.554 -0.049 0.000 2.906 26 T HA 0.674 5.024 4.350 -0.000 0.000 0.302 26 T C -0.669 173.994 174.700 -0.062 0.000 1.002 26 T CA -0.259 61.817 62.100 -0.040 0.000 0.988 26 T CB 0.575 69.429 68.868 -0.023 0.000 0.972 26 T HN 0.403 nan 8.240 nan 0.000 0.447 27 L N 2.762 123.943 121.223 -0.071 0.000 2.354 27 L HA 0.894 5.234 4.340 -0.000 0.000 0.269 27 L C -0.741 176.110 176.870 -0.031 0.000 1.005 27 L CA -1.336 53.446 54.840 -0.097 0.000 0.819 27 L CB 2.132 44.058 42.059 -0.222 0.000 1.311 27 L HN 0.269 nan 8.230 nan 0.000 0.423 28 V N 1.037 120.942 119.914 -0.014 0.000 2.577 28 V HA 0.944 5.064 4.120 -0.000 0.000 0.303 28 V C 0.184 176.294 176.094 0.027 0.000 1.042 28 V CA -0.064 62.241 62.300 0.009 0.000 0.872 28 V CB 1.367 33.191 31.823 0.003 0.000 0.998 28 V HN 1.056 nan 8.190 nan 0.000 0.423 29 G N 3.403 112.224 108.800 0.036 0.000 2.485 29 G HA2 0.499 4.459 3.960 -0.000 0.000 0.182 29 G HA3 0.499 4.459 3.960 -0.000 0.000 0.182 29 G C -1.754 173.164 174.900 0.030 0.000 1.172 29 G CA -0.121 45.008 45.100 0.048 0.000 0.996 29 G HN 0.644 nan 8.290 nan 0.000 0.496 30 V N 0.250 120.192 119.914 0.046 0.000 2.735 30 V HA 0.641 4.760 4.120 -0.000 0.000 0.310 30 V C -0.234 175.789 176.094 -0.119 0.000 1.061 30 V CA -0.719 61.548 62.300 -0.055 0.000 0.913 30 V CB 1.760 33.560 31.823 -0.038 0.000 1.005 30 V HN 0.662 nan 8.190 nan 0.000 0.428 31 V N 4.731 124.467 119.914 -0.296 0.000 2.383 31 V HA 0.512 4.632 4.120 -0.000 0.000 0.275 31 V C -0.252 175.581 176.094 -0.436 0.000 1.036 31 V CA -0.381 61.757 62.300 -0.271 0.000 0.889 31 V CB 0.659 32.217 31.823 -0.442 0.000 0.985 31 V HN 0.845 nan 8.190 nan 0.000 0.459 32 H N 2.777 121.915 119.070 0.112 0.000 2.834 32 H HA 0.390 4.946 4.556 -0.000 0.000 0.369 32 H C -0.273 175.118 175.328 0.104 0.000 1.174 32 H CA -0.625 55.471 56.048 0.080 0.000 1.165 32 H CB 1.944 31.757 29.762 0.086 0.000 1.820 32 H HN 0.622 nan 8.280 nan 0.000 0.558 33 D N 0.662 121.176 120.400 0.190 0.000 2.907 33 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 33 D C -0.096 176.271 176.300 0.111 0.000 1.141 33 D CA 0.516 54.593 54.000 0.128 0.000 0.779 33 D CB -1.332 39.545 40.800 0.129 0.000 1.095 33 D HN 0.422 nan 8.370 nan 0.000 0.430 34 I N 0.510 121.132 120.570 0.087 0.000 2.741 34 I HA -0.080 4.090 4.170 -0.000 0.000 0.288 34 I C 1.001 177.135 176.117 0.028 0.000 1.192 34 I CA 0.964 62.307 61.300 0.070 0.000 1.426 34 I CB 0.263 38.261 38.000 -0.004 0.000 1.367 34 I HN -0.043 nan 8.210 nan 0.000 0.563 35 Q N 4.070 123.878 119.800 0.015 0.000 2.416 35 Q HA 0.525 4.865 4.340 -0.000 0.000 0.281 35 Q C -1.198 174.758 176.000 -0.073 0.000 1.067 35 Q CA -0.700 55.087 55.803 -0.027 0.000 0.809 35 Q CB 2.707 31.431 28.738 -0.024 0.000 1.418 35 Q HN 0.649 nan 8.270 nan 0.000 0.411 36 S N -0.715 114.928 115.700 -0.094 0.000 2.607 36 S HA 0.974 5.444 4.470 -0.000 0.000 0.303 36 S C -0.606 173.880 174.600 -0.190 0.000 1.086 36 S CA 0.201 58.305 58.200 -0.161 0.000 0.995 36 S CB 1.600 64.713 63.200 -0.146 0.000 1.084 36 S HN 0.805 nan 8.310 nan 0.000 0.507 37 G N 1.325 109.919 108.800 -0.343 0.000 2.392 37 G HA2 0.469 4.428 3.960 -0.000 0.000 0.260 37 G HA3 0.469 4.428 3.960 -0.000 0.000 0.260 37 G C -2.245 172.229 174.900 -0.711 0.000 1.226 37 G CA -0.566 44.327 45.100 -0.344 0.000 0.913 37 G HN 0.553 nan 8.290 nan 0.000 0.483 38 F N -0.471 119.456 119.950 -0.039 0.000 2.588 38 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 38 F C 0.304 176.100 175.800 -0.007 0.000 1.134 38 F CA -0.685 57.305 58.000 -0.017 0.000 0.961 38 F CB 2.157 41.157 39.000 -0.001 0.000 1.239 38 F HN 0.647 nan 8.300 nan 0.000 0.448 39 V N 1.993 122.021 119.914 0.190 0.000 2.384 39 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 39 V C 0.420 176.622 176.094 0.180 0.000 1.020 39 V CA -0.457 61.936 62.300 0.155 0.000 0.850 39 V CB 0.321 32.234 31.823 0.151 0.000 0.987 39 V HN 1.492 nan 8.190 nan 0.000 0.436 40 Y N 1.815 122.191 120.300 0.126 0.000 3.225 40 Y HA 0.171 4.721 4.550 -0.000 0.000 0.211 40 Y C 1.773 177.741 175.900 0.112 0.000 1.223 40 Y CA 2.301 60.460 58.100 0.098 0.000 1.284 40 Y CB -2.324 36.188 38.460 0.087 0.000 1.367 40 Y HN 2.930 nan 8.280 nan 0.000 0.566 41 E N -2.587 117.690 120.200 0.128 0.000 4.562 41 E HA -0.300 4.050 4.350 -0.000 0.000 0.293 41 E C 0.174 176.953 176.600 0.299 0.000 0.724 41 E CA 1.429 57.891 56.400 0.104 0.000 1.636 41 E CB -2.338 27.376 29.700 0.024 0.000 1.797 41 E HN 1.695 nan 8.360 nan 0.000 0.420 42 D N 0.650 121.217 120.400 0.278 0.000 2.493 42 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 42 D C 0.518 177.011 176.300 0.322 0.000 1.142 42 D CA 0.912 55.094 54.000 0.302 0.000 0.872 42 D CB 1.099 42.080 40.800 0.302 0.000 1.173 42 D HN 1.114 nan 8.370 nan 0.000 0.467 43 A N 2.301 125.255 122.820 0.224 0.000 2.366 43 A HA 0.503 4.822 4.320 -0.000 0.000 0.272 43 A C 0.010 177.488 177.584 -0.177 0.000 1.135 43 A CA -0.423 51.556 52.037 -0.095 0.000 0.804 43 A CB 0.579 19.563 19.000 -0.026 0.000 1.064 43 A HN 0.418 nan 8.150 nan 0.000 0.499 44 V N 0.364 120.044 119.914 -0.390 0.000 3.120 44 V HA 0.902 5.022 4.120 -0.000 0.000 0.303 44 V C -0.422 175.434 176.094 -0.397 0.000 1.238 44 V CA 0.010 62.036 62.300 -0.456 0.000 1.008 44 V CB 1.620 33.000 31.823 -0.739 0.000 1.064 44 V HN 1.391 nan 8.190 nan 0.000 0.434 45 T N 1.075 115.424 114.554 -0.342 0.000 2.856 45 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 45 T C -0.651 173.927 174.700 -0.203 0.000 1.008 45 T CA -0.460 61.497 62.100 -0.239 0.000 0.997 45 T CB 1.831 70.591 68.868 -0.180 0.000 0.992 45 T HN 1.378 nan 8.240 nan 0.000 0.454 46 Q N 2.271 121.996 119.800 -0.125 0.000 2.394 46 Q HA 0.689 5.029 4.340 -0.000 0.000 0.273 46 Q C -1.743 174.286 176.000 0.048 0.000 1.089 46 Q CA -1.142 54.586 55.803 -0.125 0.000 0.812 46 Q CB 1.796 30.438 28.738 -0.161 0.000 1.353 46 Q HN 0.829 nan 8.270 nan 0.000 0.438 47 F N -1.569 118.357 119.950 -0.040 0.000 2.662 47 F HA 0.624 5.151 4.527 -0.000 0.000 0.312 47 F C -1.174 174.655 175.800 0.048 0.000 1.113 47 F CA -0.988 57.009 58.000 -0.004 0.000 0.951 47 F CB 1.597 40.584 39.000 -0.021 0.000 1.344 47 F HN 0.279 nan 8.300 nan 0.000 0.462 48 T N 3.281 118.028 114.554 0.322 0.000 2.771 48 T HA 0.537 4.887 4.350 -0.000 0.000 0.291 48 T C -1.069 173.883 174.700 0.421 0.000 0.954 48 T CA -0.236 62.026 62.100 0.271 0.000 1.045 48 T CB 0.980 69.998 68.868 0.250 0.000 0.917 48 T HN 0.645 nan 8.240 nan 0.000 0.484 49 L N 4.046 125.471 121.223 0.337 0.000 2.322 49 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 49 L C -0.262 176.810 176.870 0.336 0.000 1.014 49 L CA -0.042 55.016 54.840 0.364 0.000 0.815 49 L CB 1.842 44.098 42.059 0.329 0.000 1.247 49 L HN 0.540 nan 8.230 nan 0.000 0.421 50 T N 3.221 117.939 114.554 0.272 0.000 2.963 50 T HA 0.362 4.712 4.350 -0.000 0.000 0.343 50 T C 0.104 174.868 174.700 0.107 0.000 1.146 50 T CA -0.354 61.834 62.100 0.147 0.000 1.016 50 T CB 0.292 69.255 68.868 0.159 0.000 1.046 50 T HN 0.820 nan 8.240 nan 0.000 0.496 51 T N 0.507 115.161 114.554 0.166 0.000 2.828 51 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 51 T C -0.027 174.693 174.700 0.034 0.000 1.019 51 T CA -0.490 61.684 62.100 0.123 0.000 1.031 51 T CB 0.951 69.937 68.868 0.197 0.000 1.001 51 T HN 0.322 nan 8.240 nan 0.000 0.531 52 T N 1.892 116.463 114.554 0.029 0.000 3.186 52 T HA 0.423 4.773 4.350 -0.000 0.000 0.320 52 T C -0.715 173.993 174.700 0.013 0.000 0.955 52 T CA -0.615 61.488 62.100 0.004 0.000 1.030 52 T CB 1.057 69.927 68.868 0.004 0.000 1.013 52 T HN 0.698 nan 8.240 nan 0.000 0.454 53 S N 3.444 119.150 115.700 0.011 0.000 2.541 53 S HA 0.716 5.185 4.470 -0.000 0.000 0.283 53 S C 0.111 174.715 174.600 0.007 0.000 1.196 53 S CA -0.659 57.548 58.200 0.012 0.000 1.062 53 S CB 0.714 63.923 63.200 0.015 0.000 1.009 53 S HN 0.536 nan 8.310 nan 0.000 0.502 62 E N -0.486 119.715 120.200 0.003 0.000 3.122 62 E HA 0.888 5.238 4.350 -0.000 0.000 0.367 62 E C 1.557 178.159 176.600 0.003 0.000 0.496 62 E CA 1.202 57.604 56.400 0.003 0.000 1.980 62 E CB -0.930 28.771 29.700 0.003 0.000 2.034 62 E HN 2.265 nan 8.360 nan 0.000 0.508 63 V N -1.649 118.268 119.914 0.004 0.000 5.999 63 V HA 0.224 4.343 4.120 -0.000 0.000 0.275 63 V C 0.534 176.631 176.094 0.004 0.000 0.606 63 V CA 0.944 63.246 62.300 0.004 0.000 0.836 63 V CB -2.689 29.137 31.823 0.004 0.000 0.869 63 V HN 1.710 nan 8.190 nan 0.000 0.497 64 V N 4.151 124.067 119.914 0.004 0.000 2.372 64 V HA 0.732 4.852 4.120 -0.000 0.000 0.261 64 V C 0.694 176.790 176.094 0.004 0.000 1.055 64 V CA 0.153 62.455 62.300 0.004 0.000 0.930 64 V CB 1.656 33.481 31.823 0.004 0.000 1.031 64 V HN 2.116 nan 8.190 nan 0.000 0.479 65 V N 4.552 124.468 119.914 0.003 0.000 2.220 65 V HA 0.739 4.859 4.120 -0.000 0.000 0.265 65 V C 0.270 176.363 176.094 -0.001 0.000 1.078 65 V CA 0.334 62.636 62.300 0.003 0.000 0.872 65 V CB 0.801 32.627 31.823 0.004 0.000 1.121 65 V HN 1.161 nan 8.190 nan 0.000 0.460 66 E N 5.422 125.620 120.200 -0.004 0.000 2.134 66 E HA 0.535 4.885 4.350 -0.000 0.000 0.278 66 E C -0.400 176.182 176.600 -0.030 0.000 0.959 66 E CA -0.726 55.667 56.400 -0.011 0.000 0.783 66 E CB 1.265 30.961 29.700 -0.006 0.000 1.095 66 E HN 0.752 nan 8.360 nan 0.000 0.399 67 K N 1.772 122.139 120.400 -0.055 0.000 2.144 67 K HA 0.426 4.745 4.320 -0.000 0.000 0.270 67 K C -1.031 175.450 176.600 -0.198 0.000 1.005 67 K CA -0.583 55.622 56.287 -0.138 0.000 0.932 67 K CB 1.042 33.441 32.500 -0.169 0.000 1.021 67 K HN 0.619 nan 8.250 nan 0.000 0.462 68 D N 1.717 121.929 120.400 -0.313 0.000 2.763 68 D HA 0.126 4.766 4.640 -0.000 0.000 0.235 68 D C -0.890 175.050 176.300 -0.600 0.000 1.334 68 D CA -0.477 53.283 54.000 -0.400 0.000 0.950 68 D CB 1.137 41.737 40.800 -0.333 0.000 1.433 68 D HN 0.453 nan 8.370 nan 0.000 0.580 69 H N 2.530 121.433 119.070 -0.277 0.000 2.821 69 H HA 0.144 4.700 4.556 -0.000 0.000 0.262 69 H C 0.258 175.488 175.328 -0.164 0.000 1.402 69 H CA -0.110 55.854 56.048 -0.140 0.000 1.293 69 H CB 0.325 30.059 29.762 -0.046 0.000 1.533 69 H HN 0.327 nan 8.280 nan 0.000 0.528 70 H N 1.645 120.783 119.070 0.114 0.000 2.582 70 H HA 0.083 4.639 4.556 -0.000 0.000 0.345 70 H C 0.359 175.718 175.328 0.053 0.000 1.104 70 H CA -0.134 55.958 56.048 0.073 0.000 1.390 70 H CB 0.993 30.778 29.762 0.038 0.000 1.461 70 H HN 0.317 nan 8.280 nan 0.000 0.551 71 T N 4.959 119.606 114.554 0.154 0.000 2.749 71 T HA 0.201 4.551 4.350 -0.000 0.000 0.295 71 T C 0.706 175.413 174.700 0.011 0.000 0.936 71 T CA -0.541 61.600 62.100 0.067 0.000 1.060 71 T CB 0.027 68.949 68.868 0.090 0.000 0.904 71 T HN 0.288 nan 8.240 nan 0.000 0.500 72 I N 4.034 124.469 120.570 -0.225 0.000 2.377 72 I HA 0.442 4.612 4.170 -0.000 0.000 0.293 72 I C 0.525 176.455 176.117 -0.310 0.000 0.987 72 I CA -0.658 60.427 61.300 -0.358 0.000 1.185 72 I CB 1.380 38.786 38.000 -0.990 0.000 1.341 72 I HN 0.442 nan 8.210 nan 0.000 0.455 73 R N 4.375 124.830 120.500 -0.075 0.000 2.439 73 R HA 0.528 4.868 4.340 -0.000 0.000 0.310 73 R C -1.351 174.885 176.300 -0.108 0.000 0.955 73 R CA -0.446 55.556 56.100 -0.162 0.000 0.853 73 R CB 1.868 32.094 30.300 -0.124 0.000 1.171 73 R HN 0.600 nan 8.270 nan 0.000 0.449 74 C N 4.324 123.465 119.300 -0.264 0.000 2.281 74 C HA 0.535 4.995 4.460 -0.000 0.000 0.325 74 C C -0.243 174.627 174.990 -0.200 0.000 1.282 74 C CA -0.840 58.145 59.018 -0.054 0.000 1.640 74 C CB -0.734 26.858 27.740 -0.247 0.000 2.288 74 C HN 0.648 nan 8.230 nan 0.000 0.507 75 F N 1.430 121.539 119.950 0.266 0.000 2.497 75 F HA 0.829 5.356 4.527 -0.000 0.000 0.331 75 F C 0.855 176.821 175.800 0.276 0.000 1.060 75 F CA 0.301 58.417 58.000 0.193 0.000 0.989 75 F CB 1.453 40.544 39.000 0.152 0.000 1.245 75 F HN 0.913 nan 8.300 nan 0.000 0.486 76 G N 1.347 110.363 108.800 0.360 0.000 2.742 76 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.686 76 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.686 76 G C -0.103 174.908 174.900 0.186 0.000 1.220 76 G CA -0.394 44.870 45.100 0.274 0.000 0.783 76 G HN 0.763 nan 8.290 nan 0.000 0.646 77 E N 0.593 120.881 120.200 0.147 0.000 2.028 77 E HA -0.090 4.259 4.350 -0.000 0.000 0.191 77 E C 2.470 179.126 176.600 0.093 0.000 0.988 77 E CA 1.404 57.868 56.400 0.107 0.000 0.799 77 E CB -0.076 29.684 29.700 0.099 0.000 0.755 77 E HN 0.583 nan 8.360 nan 0.000 0.447 78 L N 0.038 121.329 121.223 0.114 0.000 1.961 78 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 78 L C 2.597 179.558 176.870 0.151 0.000 1.072 78 L CA 1.223 56.131 54.840 0.113 0.000 0.749 78 L CB -0.764 41.364 42.059 0.115 0.000 0.889 78 L HN 0.189 nan 8.230 nan 0.000 0.432 79 F N 1.644 121.614 119.950 0.033 0.000 2.087 79 F HA -0.324 4.203 4.527 -0.000 0.000 0.299 79 F C 2.880 178.691 175.800 0.018 0.000 1.100 79 F CA 1.595 59.616 58.000 0.035 0.000 1.226 79 F CB -0.657 38.377 39.000 0.058 0.000 0.983 79 F HN 0.200 nan 8.300 nan 0.000 0.479 80 S N 0.274 115.927 115.700 -0.079 0.000 2.383 80 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 80 S C 2.262 176.741 174.600 -0.202 0.000 1.030 80 S CA 1.062 59.126 58.200 -0.227 0.000 1.002 80 S CB -1.321 61.779 63.200 -0.165 0.000 0.829 80 S HN 0.457 nan 8.310 nan 0.000 0.467 81 A N 2.007 124.762 122.820 -0.107 0.000 1.930 81 A HA 0.018 4.337 4.320 -0.000 0.000 0.215 81 A C 2.145 179.681 177.584 -0.081 0.000 1.176 81 A CA 1.095 53.084 52.037 -0.081 0.000 0.632 81 A CB -0.574 18.407 19.000 -0.032 0.000 0.819 81 A HN 0.634 nan 8.150 nan 0.000 0.445 82 E N -0.031 120.130 120.200 -0.066 0.000 2.085 82 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 82 E C 1.937 178.475 176.600 -0.104 0.000 0.994 82 E CA 1.471 57.845 56.400 -0.043 0.000 0.801 82 E CB -0.372 29.351 29.700 0.039 0.000 0.743 82 E HN 0.415 nan 8.360 nan 0.000 0.453 83 V N 1.472 121.253 119.914 -0.223 0.000 2.307 83 V HA -0.257 3.863 4.120 -0.000 0.000 0.245 83 V C 2.381 178.380 176.094 -0.159 0.000 1.045 83 V CA 1.999 64.160 62.300 -0.231 0.000 1.024 83 V CB -0.415 31.195 31.823 -0.354 0.000 0.651 83 V HN 0.167 nan 8.190 nan 0.000 0.449 84 K N -0.285 120.029 120.400 -0.144 0.000 2.211 84 K HA -0.181 4.139 4.320 -0.000 0.000 0.203 84 K C 2.145 178.695 176.600 -0.083 0.000 1.050 84 K CA 1.383 57.605 56.287 -0.107 0.000 0.945 84 K CB -0.059 32.380 32.500 -0.101 0.000 0.732 84 K HN 0.535 nan 8.250 nan 0.000 0.451 85 Q N -0.806 118.951 119.800 -0.073 0.000 2.331 85 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 85 Q C 1.500 177.473 176.000 -0.046 0.000 0.944 85 Q CA 0.817 56.591 55.803 -0.049 0.000 0.892 85 Q CB 0.352 29.070 28.738 -0.033 0.000 0.983 85 Q HN 0.017 nan 8.270 nan 0.000 0.482 86 K N -0.437 119.929 120.400 -0.057 0.000 2.344 86 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 86 K C 0.085 176.642 176.600 -0.072 0.000 1.132 86 K CA 0.112 56.373 56.287 -0.043 0.000 0.935 86 K CB 0.678 33.166 32.500 -0.021 0.000 1.089 86 K HN -0.157 nan 8.250 nan 0.000 0.496 87 V N 3.106 122.945 119.914 -0.124 0.000 2.555 87 V HA 0.169 4.289 4.120 -0.000 0.000 0.286 87 V C -0.206 175.778 176.094 -0.183 0.000 1.044 87 V CA 0.137 62.319 62.300 -0.197 0.000 1.026 87 V CB 1.050 32.681 31.823 -0.320 0.000 0.981 87 V HN 0.174 nan 8.190 nan 0.000 0.480 88 K N 3.308 123.601 120.400 -0.179 0.000 2.426 88 K HA 0.368 4.687 4.320 -0.000 0.000 0.251 88 K C -0.607 175.899 176.600 -0.157 0.000 0.941 88 K CA -1.097 55.110 56.287 -0.134 0.000 0.808 88 K CB 2.274 34.725 32.500 -0.081 0.000 1.265 88 K HN 0.663 nan 8.250 nan 0.000 0.432 89 E N 0.280 120.411 120.200 -0.115 0.000 2.868 89 E HA -0.026 4.324 4.350 -0.000 0.000 0.246 89 E C 0.835 177.360 176.600 -0.125 0.000 0.962 89 E CA 2.008 58.345 56.400 -0.105 0.000 0.955 89 E CB -0.432 29.254 29.700 -0.024 0.000 0.903 89 E HN 0.786 nan 8.360 nan 0.000 0.524 90 G N 3.593 112.258 108.800 -0.225 0.000 2.238 90 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.217 90 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.217 90 G C 0.249 175.049 174.900 -0.168 0.000 0.996 90 G CA -0.054 44.934 45.100 -0.186 0.000 0.632 90 G HN 0.643 nan 8.290 nan 0.000 0.503 91 N N -0.081 118.510 118.700 -0.182 0.000 2.374 91 N HA 0.350 5.090 4.740 -0.000 0.000 0.241 91 N C 0.135 175.545 175.510 -0.167 0.000 1.262 91 N CA 0.415 53.364 53.050 -0.167 0.000 0.880 91 N CB 1.015 39.378 38.487 -0.207 0.000 1.105 91 N HN 0.127 nan 8.380 nan 0.000 0.438 92 V N 2.010 121.844 119.914 -0.134 0.000 2.481 92 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 92 V C 0.127 176.150 176.094 -0.119 0.000 1.042 92 V CA -0.423 61.814 62.300 -0.104 0.000 0.928 92 V CB 1.199 32.981 31.823 -0.069 0.000 0.986 92 V HN 0.447 nan 8.190 nan 0.000 0.462 93 V N 1.918 121.788 119.914 -0.073 0.000 3.049 93 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 93 V C -0.579 175.516 176.094 0.002 0.000 1.148 93 V CA -0.913 61.356 62.300 -0.052 0.000 0.990 93 V CB 1.485 33.280 31.823 -0.046 0.000 1.039 93 V HN 0.914 nan 8.190 nan 0.000 0.430 94 C N 3.100 122.405 119.300 0.009 0.000 2.319 94 C HA 0.861 5.321 4.460 -0.000 0.000 0.335 94 C C -0.042 174.985 174.990 0.062 0.000 1.274 94 C CA 0.056 59.090 59.018 0.026 0.000 1.806 94 C CB 0.116 27.863 27.740 0.011 0.000 2.329 94 C HN 0.904 nan 8.230 nan 0.000 0.524 95 V N 6.985 126.938 119.914 0.064 0.000 2.604 95 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 95 V C -0.421 175.700 176.094 0.044 0.000 1.043 95 V CA -0.474 61.880 62.300 0.090 0.000 0.888 95 V CB 1.922 33.812 31.823 0.112 0.000 0.995 95 V HN 0.883 nan 8.190 nan 0.000 0.429 96 N N 2.140 120.875 118.700 0.059 0.000 2.352 96 N HA 0.789 5.529 4.740 -0.000 0.000 0.291 96 N C -0.328 175.210 175.510 0.046 0.000 1.040 96 N CA 0.278 53.349 53.050 0.034 0.000 0.864 96 N CB 2.493 40.998 38.487 0.030 0.000 1.440 96 N HN 0.994 nan 8.380 nan 0.000 0.483 97 G N 1.440 110.254 108.800 0.025 0.000 2.340 97 G HA2 0.304 4.264 3.960 -0.000 0.000 0.299 97 G HA3 0.304 4.264 3.960 -0.000 0.000 0.299 97 G C -1.554 173.339 174.900 -0.011 0.000 1.291 97 G CA -0.781 44.337 45.100 0.031 0.000 0.841 97 G HN 0.449 nan 8.290 nan 0.000 0.500 98 R N -0.293 120.192 120.500 -0.025 0.000 2.312 98 R HA 0.508 4.848 4.340 -0.000 0.000 0.311 98 R C -0.604 175.619 176.300 -0.127 0.000 1.004 98 R CA -0.723 55.330 56.100 -0.078 0.000 0.902 98 R CB 1.922 32.163 30.300 -0.099 0.000 1.073 98 R HN 0.382 nan 8.270 nan 0.000 0.457 99 L N 3.421 124.563 121.223 -0.135 0.000 2.367 99 L HA 0.261 4.601 4.340 -0.000 0.000 0.275 99 L C -0.301 176.416 176.870 -0.255 0.000 1.129 99 L CA 0.691 55.424 54.840 -0.177 0.000 0.839 99 L CB 0.260 42.252 42.059 -0.112 0.000 1.133 99 L HN 0.560 nan 8.230 nan 0.000 0.453 100 R N 4.543 124.784 120.500 -0.431 0.000 2.774 100 R HA 0.639 4.979 4.340 -0.000 0.000 0.272 100 R C -1.643 174.438 176.300 -0.366 0.000 1.000 100 R CA -1.018 54.811 56.100 -0.451 0.000 0.906 100 R CB 1.782 31.702 30.300 -0.634 0.000 1.227 100 R HN 0.571 nan 8.270 nan 0.000 0.468 101 L N 1.390 122.545 121.223 -0.112 0.000 2.372 101 L HA 0.557 4.897 4.340 -0.000 0.000 0.274 101 L C -0.538 176.470 176.870 0.231 0.000 0.988 101 L CA -0.145 54.736 54.840 0.067 0.000 0.833 101 L CB 1.928 43.978 42.059 -0.015 0.000 1.236 101 L HN 0.878 nan 8.230 nan 0.000 0.410 102 S N 5.495 121.412 115.700 0.361 0.000 2.605 102 S HA 0.870 5.340 4.470 -0.000 0.000 0.308 102 S C -2.695 172.044 174.600 0.231 0.000 1.113 102 S CA -1.401 56.982 58.200 0.304 0.000 1.049 102 S CB 1.350 64.733 63.200 0.305 0.000 1.001 102 S HN 0.212 nan 8.310 nan 0.000 0.480 103 P HA 0.804 nan 4.420 nan 0.000 0.344 103 P C -0.098 177.199 177.300 -0.006 0.000 1.282 103 P CA -0.035 63.074 63.100 0.016 0.000 0.769 103 P CB 0.338 31.924 31.700 -0.190 0.000 1.561 113 F N -0.014 119.795 119.950 -0.235 0.000 2.601 113 F HA 0.744 5.271 4.527 -0.000 0.000 0.309 113 F C -1.540 174.117 175.800 -0.237 0.000 1.089 113 F CA -1.699 56.189 58.000 -0.186 0.000 0.940 113 F CB 0.927 39.891 39.000 -0.060 0.000 1.273 113 F HN 0.336 nan 8.300 nan 0.000 0.450 114 Y N 1.560 121.879 120.300 0.032 0.000 2.330 114 Y HA 0.621 5.171 4.550 -0.000 0.000 0.336 114 Y C 0.246 176.181 175.900 0.058 0.000 1.036 114 Y CA -1.094 57.033 58.100 0.044 0.000 1.125 114 Y CB 1.153 39.636 38.460 0.037 0.000 1.194 114 Y HN 0.965 nan 8.280 nan 0.000 0.469 115 F N 4.000 124.099 119.950 0.247 0.000 2.411 115 F HA 0.707 5.234 4.527 -0.000 0.000 0.352 115 F C -2.721 173.237 175.800 0.263 0.000 1.123 115 F CA -3.278 54.846 58.000 0.206 0.000 1.044 115 F CB 0.762 39.856 39.000 0.156 0.000 1.135 115 F HN 0.326 nan 8.300 nan 0.000 0.461 116 P HA 0.530 nan 4.420 nan 0.000 0.292 116 P C -1.396 176.053 177.300 0.248 0.000 1.287 116 P CA 0.017 63.212 63.100 0.158 0.000 0.800 116 P CB 0.949 32.707 31.700 0.098 0.000 0.945 117 Y N 1.150 121.488 120.300 0.063 0.000 2.840 117 Y HA 0.726 5.276 4.550 -0.000 0.000 0.324 117 Y C -1.729 174.205 175.900 0.057 0.000 1.378 117 Y CA -1.515 56.621 58.100 0.060 0.000 1.077 117 Y CB 0.839 39.337 38.460 0.063 0.000 1.361 117 Y HN 0.094 nan 8.280 nan 0.000 0.459 118 I N 2.252 122.914 120.570 0.154 0.000 2.466 118 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 118 I C -1.154 175.088 176.117 0.208 0.000 1.026 118 I CA -0.706 60.613 61.300 0.031 0.000 1.078 118 I CB 2.106 40.115 38.000 0.015 0.000 1.249 118 I HN 0.729 nan 8.210 nan 0.000 0.429 119 Q N 6.535 126.419 119.800 0.141 0.000 2.368 119 Q HA 0.518 4.858 4.340 -0.000 0.000 0.256 119 Q C -1.763 174.396 176.000 0.265 0.000 0.980 119 Q CA -0.495 55.508 55.803 0.334 0.000 0.887 119 Q CB 1.480 30.329 28.738 0.185 0.000 1.221 119 Q HN 0.538 nan 8.270 nan 0.000 0.458 120 V N 4.462 124.608 119.914 0.385 0.000 2.417 120 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 120 V C -0.613 175.749 176.094 0.446 0.000 1.024 120 V CA -0.647 61.859 62.300 0.344 0.000 0.861 120 V CB 1.351 33.397 31.823 0.371 0.000 0.985 120 V HN 0.886 nan 8.190 nan 0.000 0.436 121 Q N 5.200 125.110 119.800 0.184 0.000 2.507 121 Q HA 0.358 4.698 4.340 -0.000 0.000 0.248 121 Q C -3.049 172.876 176.000 -0.125 0.000 0.941 121 Q CA -1.257 54.587 55.803 0.068 0.000 1.003 121 Q CB 3.342 32.203 28.738 0.205 0.000 1.517 121 Q HN 0.505 nan 8.270 nan 0.000 0.443 122 P HA 0.134 nan 4.420 nan 0.000 0.269 122 P C -2.255 174.926 177.300 -0.199 0.000 1.209 122 P CA -0.819 62.098 63.100 -0.304 0.000 0.776 122 P CB 0.317 31.803 31.700 -0.357 0.000 0.876 123 P HA 0.108 nan 4.420 nan 0.000 0.261 123 P C 0.603 177.690 177.300 -0.355 0.000 1.352 123 P CA 0.676 63.578 63.100 -0.330 0.000 0.891 123 P CB 0.076 31.572 31.700 -0.340 0.000 1.383 124 H N -0.677 118.346 119.070 -0.078 0.000 2.370 124 H HA 0.207 4.763 4.556 -0.000 0.000 0.304 124 H C 1.295 176.591 175.328 -0.054 0.000 1.055 124 H CA 0.997 57.012 56.048 -0.056 0.000 1.373 124 H CB -0.327 29.409 29.762 -0.044 0.000 1.423 124 H HN 0.122 nan 8.280 nan 0.000 0.533 125 G N 0.074 108.903 108.800 0.048 0.000 2.488 125 G HA2 0.486 4.446 3.960 -0.000 0.000 0.318 125 G HA3 0.486 4.446 3.960 -0.000 0.000 0.318 125 G C -0.679 174.193 174.900 -0.046 0.000 1.188 125 G CA -0.359 44.757 45.100 0.028 0.000 0.944 125 G HN 0.150 nan 8.290 nan 0.000 0.495 126 Q N -1.091 118.730 119.800 0.035 0.000 2.386 126 Q HA 0.381 4.721 4.340 -0.000 0.000 0.274 126 Q C -1.664 174.446 176.000 0.184 0.000 1.011 126 Q CA -0.622 55.217 55.803 0.060 0.000 0.867 126 Q CB 3.140 31.893 28.738 0.024 0.000 1.409 126 Q HN 0.369 nan 8.270 nan 0.000 0.395 127 V N 1.483 121.570 119.914 0.288 0.000 2.357 127 V HA 0.701 4.821 4.120 -0.000 0.000 0.284 127 V C -0.618 175.561 176.094 0.142 0.000 1.018 127 V CA -0.441 62.009 62.300 0.250 0.000 0.841 127 V CB 1.356 33.368 31.823 0.315 0.000 0.991 127 V HN 0.763 nan 8.190 nan 0.000 0.437 128 A N 5.410 128.275 122.820 0.075 0.000 2.285 128 A HA 0.748 5.068 4.320 -0.000 0.000 0.310 128 A C -0.507 177.054 177.584 -0.038 0.000 1.266 128 A CA -0.482 51.569 52.037 0.024 0.000 0.832 128 A CB 1.009 20.021 19.000 0.019 0.000 1.163 128 A HN 0.615 nan 8.150 nan 0.000 0.499 129 V N 3.727 123.587 119.914 -0.090 0.000 2.614 129 V HA 0.209 4.329 4.120 -0.000 0.000 0.291 129 V C 0.052 175.963 176.094 -0.305 0.000 1.049 129 V CA 0.346 62.513 62.300 -0.222 0.000 1.038 129 V CB 0.781 32.428 31.823 -0.293 0.000 0.980 129 V HN 0.681 nan 8.190 nan 0.000 0.481 130 I N 4.848 125.234 120.570 -0.307 0.000 2.362 130 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 130 I C -0.222 175.735 176.117 -0.267 0.000 0.994 130 I CA -0.409 60.755 61.300 -0.226 0.000 1.158 130 I CB 1.066 39.005 38.000 -0.102 0.000 1.315 130 I HN 0.543 nan 8.210 nan 0.000 0.451 131 H N 4.751 123.812 119.070 -0.015 0.000 2.488 131 H HA 0.489 5.044 4.556 -0.000 0.000 0.322 131 H C 0.277 175.597 175.328 -0.013 0.000 1.078 131 H CA -0.378 55.660 56.048 -0.017 0.000 1.260 131 H CB 1.817 31.570 29.762 -0.015 0.000 1.425 131 H HN 0.793 nan 8.280 nan 0.000 0.471 132 G N 0.754 109.621 108.800 0.111 0.000 2.568 132 G HA2 0.491 4.451 3.960 -0.000 0.000 0.293 132 G HA3 0.491 4.451 3.960 -0.000 0.000 0.293 132 G C -0.286 174.642 174.900 0.045 0.000 1.347 132 G CA 0.358 45.492 45.100 0.056 0.000 1.039 132 G HN 0.982 nan 8.290 nan 0.000 0.523 133 D N 0.000 120.416 120.400 0.027 0.000 6.856 133 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 133 D CA 0.000 54.010 54.000 0.016 0.000 0.868 133 D CB 0.000 40.807 40.800 0.012 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683