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 3isy_1_A DATA FIRST_RESID 3 DATA SEQUENCE NQEVVLSIDA IQEPEQIKFN XSLKNQSERA IEFQFSTGQK FELVVYDSEH DATA SEQUENCE KERYRYSKEK XFTQAFQNLT LESGETYDFS DVWKEVPEPG TYEVKVTFKG DATA SEQUENCE RAENLKQVQA VQQFEVK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.517 175.510 0.012 0.000 1.280 3 N CA 0.000 53.056 53.050 0.010 0.000 0.885 3 N CB 0.000 38.492 38.487 0.009 0.000 1.341 4 Q N 0.930 120.739 119.800 0.015 0.000 2.293 4 Q HA 0.208 4.548 4.340 -0.001 0.000 0.251 4 Q C -0.006 176.007 176.000 0.022 0.000 0.930 4 Q CA 0.004 55.818 55.803 0.019 0.000 0.893 4 Q CB 1.615 30.366 28.738 0.022 0.000 1.215 4 Q HN 0.313 nan 8.270 nan 0.000 0.425 5 E N 0.564 120.779 120.200 0.026 0.000 2.107 5 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 5 E C -0.200 176.430 176.600 0.049 0.000 0.982 5 E CA 0.600 57.019 56.400 0.032 0.000 0.809 5 E CB 0.529 30.244 29.700 0.025 0.000 0.756 5 E HN 0.246 nan 8.360 nan 0.000 0.459 6 V N 1.160 121.110 119.914 0.060 0.000 2.735 6 V HA 0.340 4.460 4.120 -0.001 0.000 0.310 6 V C -0.536 175.581 176.094 0.037 0.000 1.061 6 V CA -0.783 61.558 62.300 0.069 0.000 0.913 6 V CB 2.254 34.162 31.823 0.140 0.000 1.005 6 V HN -0.176 nan 8.190 nan 0.000 0.428 7 V N 4.976 124.897 119.914 0.012 0.000 2.686 7 V HA 0.501 4.621 4.120 -0.001 0.000 0.306 7 V C -0.991 175.091 176.094 -0.019 0.000 1.065 7 V CA -0.566 61.736 62.300 0.003 0.000 0.894 7 V CB 1.965 33.790 31.823 0.004 0.000 1.004 7 V HN 0.670 nan 8.190 nan 0.000 0.424 8 L N 4.700 125.916 121.223 -0.012 0.000 2.296 8 L HA 0.770 5.109 4.340 -0.001 0.000 0.286 8 L C 0.039 176.893 176.870 -0.026 0.000 1.023 8 L CA 0.539 55.367 54.840 -0.021 0.000 0.812 8 L CB 1.857 43.926 42.059 0.017 0.000 1.223 8 L HN 0.690 nan 8.230 nan 0.000 0.421 9 S N 5.716 121.378 115.700 -0.064 0.000 2.537 9 S HA 0.772 5.241 4.470 -0.001 0.000 0.301 9 S C -0.463 174.070 174.600 -0.112 0.000 1.092 9 S CA -0.509 57.651 58.200 -0.067 0.000 1.048 9 S CB 1.423 64.582 63.200 -0.068 0.000 1.053 9 S HN 0.513 nan 8.310 nan 0.000 0.501 10 I N 1.633 122.164 120.570 -0.065 0.000 2.545 10 I HA 0.449 4.619 4.170 -0.001 0.000 0.292 10 I C -0.872 175.230 176.117 -0.024 0.000 1.040 10 I CA -0.477 60.786 61.300 -0.063 0.000 1.068 10 I CB 1.963 39.957 38.000 -0.009 0.000 1.251 10 I HN 0.471 nan 8.210 nan 0.000 0.424 11 D N 4.760 125.137 120.400 -0.039 0.000 2.629 11 D HA 0.622 5.262 4.640 -0.001 0.000 0.250 11 D C -1.281 174.978 176.300 -0.068 0.000 1.126 11 D CA -0.250 53.722 54.000 -0.046 0.000 0.852 11 D CB 2.577 43.328 40.800 -0.082 0.000 1.335 11 D HN 0.635 nan 8.370 nan 0.000 0.518 12 A N 4.273 127.023 122.820 -0.117 0.000 2.318 12 A HA 0.700 5.020 4.320 -0.001 0.000 0.317 12 A C -0.635 176.749 177.584 -0.334 0.000 1.159 12 A CA -0.573 51.230 52.037 -0.391 0.000 0.799 12 A CB 0.597 19.237 19.000 -0.600 0.000 1.194 12 A HN 0.548 nan 8.150 nan 0.000 0.479 13 I N 1.956 122.276 120.570 -0.418 0.000 2.468 13 I HA 0.252 4.422 4.170 -0.001 0.000 0.285 13 I C 0.030 175.991 176.117 -0.259 0.000 1.039 13 I CA -0.363 60.788 61.300 -0.248 0.000 1.074 13 I CB 2.008 39.890 38.000 -0.197 0.000 1.228 13 I HN 0.800 nan 8.210 nan 0.000 0.436 14 Q N 5.736 125.445 119.800 -0.153 0.000 2.286 14 Q HA 0.219 4.559 4.340 -0.001 0.000 0.267 14 Q C -0.655 175.268 176.000 -0.127 0.000 1.028 14 Q CA 0.280 56.005 55.803 -0.130 0.000 0.901 14 Q CB 1.013 29.721 28.738 -0.051 0.000 1.183 14 Q HN 0.570 nan 8.270 nan 0.000 0.392 15 E N 3.722 123.833 120.200 -0.149 0.000 2.281 15 E HA 0.223 4.573 4.350 -0.001 0.000 0.257 15 E C -1.904 174.628 176.600 -0.113 0.000 0.971 15 E CA -2.091 54.236 56.400 -0.122 0.000 0.839 15 E CB 1.207 30.830 29.700 -0.127 0.000 1.238 15 E HN 0.492 nan 8.360 nan 0.000 0.412 16 P HA -0.212 nan 4.420 nan 0.000 0.210 16 P C 0.987 178.225 177.300 -0.103 0.000 1.185 16 P CA 1.913 64.963 63.100 -0.084 0.000 0.924 16 P CB 0.086 31.746 31.700 -0.066 0.000 0.786 17 E N -0.103 120.035 120.200 -0.104 0.000 2.489 17 E HA 0.014 4.364 4.350 -0.001 0.000 0.193 17 E C 0.901 177.401 176.600 -0.166 0.000 1.057 17 E CA 0.512 56.843 56.400 -0.116 0.000 0.866 17 E CB -0.632 29.016 29.700 -0.086 0.000 0.916 17 E HN 0.654 nan 8.360 nan 0.000 0.500 18 Q N -1.805 117.878 119.800 -0.194 0.000 2.874 18 Q HA 0.551 4.891 4.340 -0.001 0.000 0.303 18 Q C -1.499 174.338 176.000 -0.271 0.000 0.876 18 Q CA -0.963 54.688 55.803 -0.252 0.000 0.765 18 Q CB 0.754 29.386 28.738 -0.177 0.000 1.478 18 Q HN 0.060 nan 8.270 nan 0.000 0.434 19 I N 1.092 121.478 120.570 -0.306 0.000 2.433 19 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 19 I C -0.556 175.271 176.117 -0.483 0.000 1.001 19 I CA -0.512 60.563 61.300 -0.376 0.000 1.119 19 I CB 1.466 39.277 38.000 -0.316 0.000 1.289 19 I HN 0.688 nan 8.210 nan 0.000 0.438 20 K N 5.609 125.656 120.400 -0.589 0.000 2.221 20 K HA 0.614 4.934 4.320 -0.001 0.000 0.258 20 K C -1.754 174.384 176.600 -0.769 0.000 0.944 20 K CA -0.353 55.640 56.287 -0.490 0.000 0.823 20 K CB 1.264 33.604 32.500 -0.266 0.000 1.113 20 K HN 0.272 nan 8.250 nan 0.000 0.431 21 F N 3.040 122.921 119.950 -0.115 0.000 2.449 21 F HA 0.414 4.941 4.527 -0.001 0.000 0.342 21 F C 0.281 175.953 175.800 -0.214 0.000 1.127 21 F CA -0.857 57.040 58.000 -0.171 0.000 0.975 21 F CB 1.419 40.334 39.000 -0.141 0.000 1.146 21 F HN 0.459 nan 8.300 nan 0.000 0.444 25 L N 4.691 125.931 121.223 0.027 0.000 2.260 25 L HA 0.766 5.105 4.340 -0.001 0.000 0.289 25 L C -0.393 176.443 176.870 -0.057 0.000 1.057 25 L CA 0.003 54.802 54.840 -0.070 0.000 0.811 25 L CB 0.671 42.550 42.059 -0.299 0.000 1.184 25 L HN 0.564 nan 8.230 nan 0.000 0.429 26 K N 3.897 124.270 120.400 -0.045 0.000 2.274 26 K HA 0.378 4.698 4.320 -0.001 0.000 0.262 26 K C -0.722 175.889 176.600 0.018 0.000 0.961 26 K CA -0.406 55.877 56.287 -0.007 0.000 0.833 26 K CB 0.949 33.444 32.500 -0.009 0.000 1.102 26 K HN 0.527 nan 8.250 nan 0.000 0.436 27 N N 3.694 122.422 118.700 0.046 0.000 2.437 27 N HA 0.087 4.827 4.740 -0.001 0.000 0.243 27 N C -0.371 175.168 175.510 0.048 0.000 1.041 27 N CA 0.229 53.323 53.050 0.072 0.000 0.940 27 N CB 0.903 39.452 38.487 0.103 0.000 1.133 27 N HN 0.684 nan 8.380 nan 0.000 0.506 28 Q N 0.716 120.539 119.800 0.039 0.000 2.360 28 Q HA 0.059 4.398 4.340 -0.001 0.000 0.202 28 Q C 0.415 176.431 176.000 0.026 0.000 0.915 28 Q CA -0.107 55.712 55.803 0.027 0.000 0.943 28 Q CB 0.282 29.033 28.738 0.021 0.000 1.064 28 Q HN 0.708 nan 8.270 nan 0.000 0.511 29 S N -0.153 115.565 115.700 0.030 0.000 2.634 29 S HA 0.095 4.564 4.470 -0.001 0.000 0.261 29 S C 0.686 175.299 174.600 0.021 0.000 1.271 29 S CA -0.562 57.651 58.200 0.023 0.000 0.985 29 S CB 0.910 64.123 63.200 0.021 0.000 0.968 29 S HN 0.163 nan 8.310 nan 0.000 0.568 30 E N 0.089 120.298 120.200 0.015 0.000 2.502 30 E HA 0.057 4.406 4.350 -0.001 0.000 0.194 30 E C 0.596 177.204 176.600 0.015 0.000 1.062 30 E CA 0.035 56.444 56.400 0.014 0.000 0.867 30 E CB -0.020 29.686 29.700 0.010 0.000 0.888 30 E HN 0.622 nan 8.360 nan 0.000 0.510 31 R N -0.134 120.375 120.500 0.015 0.000 2.854 31 R HA 0.700 5.040 4.340 -0.001 0.000 0.271 31 R C -0.725 175.587 176.300 0.021 0.000 0.996 31 R CA -0.881 55.226 56.100 0.012 0.000 0.961 31 R CB 1.112 31.412 30.300 0.001 0.000 1.182 31 R HN -0.135 nan 8.270 nan 0.000 0.479 32 A N 2.802 125.635 122.820 0.021 0.000 2.425 32 A HA 0.439 4.759 4.320 -0.001 0.000 0.249 32 A C -0.187 177.402 177.584 0.009 0.000 1.084 32 A CA -0.444 51.613 52.037 0.033 0.000 0.781 32 A CB 0.090 19.111 19.000 0.036 0.000 1.019 32 A HN 0.665 nan 8.150 nan 0.000 0.490 33 I N 1.369 121.951 120.570 0.020 0.000 2.466 33 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 33 I C 0.038 176.087 176.117 -0.113 0.000 1.026 33 I CA -0.217 61.028 61.300 -0.092 0.000 1.078 33 I CB 1.945 39.862 38.000 -0.138 0.000 1.249 33 I HN 0.807 nan 8.210 nan 0.000 0.429 34 E N 5.816 125.902 120.200 -0.190 0.000 2.227 34 E HA 0.455 4.805 4.350 -0.001 0.000 0.282 34 E C -1.591 174.809 176.600 -0.334 0.000 1.015 34 E CA -0.485 55.851 56.400 -0.107 0.000 0.823 34 E CB 0.988 30.662 29.700 -0.044 0.000 1.081 34 E HN 0.294 nan 8.360 nan 0.000 0.396 35 F N 2.277 122.259 119.950 0.053 0.000 2.469 35 F HA 0.335 4.861 4.527 -0.001 0.000 0.332 35 F C 0.329 176.102 175.800 -0.045 0.000 1.103 35 F CA -0.670 57.309 58.000 -0.036 0.000 0.979 35 F CB 1.758 40.755 39.000 -0.004 0.000 1.137 35 F HN 0.304 nan 8.300 nan 0.000 0.463 36 Q N 2.602 122.383 119.800 -0.032 0.000 2.345 36 Q HA 0.638 4.977 4.340 -0.001 0.000 0.268 36 Q C -1.638 174.264 176.000 -0.163 0.000 1.054 36 Q CA -0.875 54.960 55.803 0.054 0.000 0.835 36 Q CB 2.764 31.538 28.738 0.059 0.000 1.339 36 Q HN 0.454 nan 8.270 nan 0.000 0.447 37 F N -0.435 119.535 119.950 0.033 0.000 2.563 37 F HA 0.272 4.799 4.527 -0.001 0.000 0.316 37 F C 0.902 176.705 175.800 0.004 0.000 1.076 37 F CA -0.922 57.049 58.000 -0.049 0.000 0.921 37 F CB 1.897 40.807 39.000 -0.150 0.000 1.209 37 F HN 0.578 nan 8.300 nan 0.000 0.462 38 S N -1.681 114.070 115.700 0.084 0.000 2.517 38 S HA 0.181 4.650 4.470 -0.001 0.000 0.214 38 S C 0.518 174.905 174.600 -0.355 0.000 0.991 38 S CA 0.510 58.586 58.200 -0.207 0.000 0.906 38 S CB -0.302 62.813 63.200 -0.142 0.000 0.789 38 S HN 0.791 nan 8.310 nan 0.000 0.513 39 T N -3.124 111.331 114.554 -0.165 0.000 2.864 39 T HA 0.679 5.029 4.350 -0.001 0.000 0.289 39 T C 1.258 175.883 174.700 -0.126 0.000 1.082 39 T CA -0.119 61.885 62.100 -0.160 0.000 1.009 39 T CB 1.014 69.797 68.868 -0.140 0.000 1.234 39 T HN 0.019 nan 8.240 nan 0.000 0.526 40 G N -0.600 108.153 108.800 -0.079 0.000 2.462 40 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.220 40 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.220 40 G C 0.592 175.403 174.900 -0.149 0.000 1.121 40 G CA 0.390 45.448 45.100 -0.071 0.000 0.758 40 G HN 0.903 nan 8.290 nan 0.000 0.559 41 Q N 0.160 119.771 119.800 -0.314 0.000 2.300 41 Q HA 0.088 4.428 4.340 -0.001 0.000 0.280 41 Q C 0.881 176.650 176.000 -0.385 0.000 1.033 41 Q CA -0.066 55.346 55.803 -0.651 0.000 0.903 41 Q CB 0.590 28.547 28.738 -1.302 0.000 1.195 41 Q HN 0.105 nan 8.270 nan 0.000 0.386 42 K N 3.829 124.030 120.400 -0.332 0.000 2.244 42 K HA 0.125 4.444 4.320 -0.001 0.000 0.200 42 K C 0.339 176.773 176.600 -0.278 0.000 1.052 42 K CA 0.674 56.778 56.287 -0.305 0.000 0.980 42 K CB 0.354 32.726 32.500 -0.214 0.000 0.838 42 K HN 0.557 nan 8.250 nan 0.000 0.481 43 F N -0.029 119.733 119.950 -0.314 0.000 2.692 43 F HA 0.702 5.228 4.527 -0.001 0.000 0.320 43 F C -1.059 174.690 175.800 -0.085 0.000 1.123 43 F CA -1.522 56.345 58.000 -0.221 0.000 0.961 43 F CB 1.332 40.212 39.000 -0.201 0.000 1.383 43 F HN -0.262 nan 8.300 nan 0.000 0.483 44 E N 1.326 121.623 120.200 0.162 0.000 2.288 44 E HA 0.699 5.049 4.350 -0.001 0.000 0.268 44 E C -2.191 174.616 176.600 0.343 0.000 0.885 44 E CA -0.713 55.776 56.400 0.148 0.000 0.767 44 E CB 2.185 31.911 29.700 0.043 0.000 1.220 44 E HN 0.914 nan 8.360 nan 0.000 0.427 45 L N 3.937 125.318 121.223 0.263 0.000 2.436 45 L HA 0.748 5.087 4.340 -0.001 0.000 0.268 45 L C -1.752 175.072 176.870 -0.076 0.000 0.974 45 L CA -0.780 54.141 54.840 0.135 0.000 0.826 45 L CB 1.825 44.004 42.059 0.199 0.000 1.291 45 L HN 0.480 nan 8.230 nan 0.000 0.406 46 V N 4.876 124.697 119.914 -0.155 0.000 2.686 46 V HA 0.459 4.578 4.120 -0.001 0.000 0.306 46 V C -0.665 175.173 176.094 -0.425 0.000 1.065 46 V CA -0.682 61.410 62.300 -0.348 0.000 0.894 46 V CB 2.104 33.702 31.823 -0.375 0.000 1.004 46 V HN 0.453 nan 8.190 nan 0.000 0.424 47 V N 5.095 124.718 119.914 -0.484 0.000 2.347 47 V HA 0.468 4.587 4.120 -0.001 0.000 0.280 47 V C -0.896 175.002 176.094 -0.326 0.000 1.021 47 V CA -0.611 61.514 62.300 -0.291 0.000 0.847 47 V CB 0.974 32.576 31.823 -0.368 0.000 0.990 47 V HN 0.731 nan 8.190 nan 0.000 0.444 48 Y N 3.009 123.394 120.300 0.142 0.000 2.352 48 Y HA 0.512 5.061 4.550 -0.001 0.000 0.326 48 Y C 0.578 176.578 175.900 0.166 0.000 1.166 48 Y CA -1.046 57.143 58.100 0.148 0.000 1.182 48 Y CB 1.096 39.666 38.460 0.185 0.000 1.216 48 Y HN 0.798 nan 8.280 nan 0.000 0.474 49 D N -1.226 119.324 120.400 0.250 0.000 2.529 49 D HA 0.134 4.774 4.640 -0.001 0.000 0.273 49 D C 0.936 177.134 176.300 -0.170 0.000 1.197 49 D CA -0.419 53.581 54.000 0.001 0.000 1.070 49 D CB 0.355 41.182 40.800 0.045 0.000 1.134 49 D HN 0.395 nan 8.370 nan 0.000 0.590 50 S N -1.525 113.999 115.700 -0.293 0.000 2.500 50 S HA -0.143 4.327 4.470 -0.001 0.000 0.239 50 S C 0.747 175.208 174.600 -0.231 0.000 0.989 50 S CA 0.628 58.658 58.200 -0.284 0.000 0.951 50 S CB -0.678 62.374 63.200 -0.246 0.000 0.759 50 S HN 0.606 nan 8.310 nan 0.000 0.523 51 E N -0.113 120.007 120.200 -0.132 0.000 2.499 51 E HA 0.232 4.582 4.350 -0.001 0.000 0.199 51 E C -0.510 176.124 176.600 0.058 0.000 1.016 51 E CA -0.347 56.027 56.400 -0.044 0.000 0.933 51 E CB -0.164 29.541 29.700 0.008 0.000 1.050 51 E HN 0.690 nan 8.360 nan 0.000 0.462 52 H N 0.027 119.132 119.070 0.059 0.000 2.921 52 H HA -0.176 4.380 4.556 -0.001 0.000 0.281 52 H C -0.398 175.061 175.328 0.217 0.000 1.165 52 H CA 0.650 56.760 56.048 0.103 0.000 1.151 52 H CB -1.044 28.695 29.762 -0.040 0.000 1.311 52 H HN 0.068 nan 8.280 nan 0.000 0.361 53 K N 1.524 122.080 120.400 0.261 0.000 2.218 53 K HA 0.161 4.481 4.320 -0.001 0.000 0.276 53 K C 0.304 177.039 176.600 0.225 0.000 1.022 53 K CA -0.333 56.085 56.287 0.217 0.000 0.946 53 K CB 0.835 33.419 32.500 0.140 0.000 1.000 53 K HN 0.293 nan 8.250 nan 0.000 0.468 54 E N 2.603 122.881 120.200 0.131 0.000 2.299 54 E HA 0.004 4.354 4.350 -0.001 0.000 0.272 54 E C 0.612 177.189 176.600 -0.039 0.000 1.043 54 E CA -0.203 56.151 56.400 -0.076 0.000 0.895 54 E CB 0.739 30.366 29.700 -0.121 0.000 1.011 54 E HN 0.295 nan 8.360 nan 0.000 0.432 55 R N 2.010 122.457 120.500 -0.090 0.000 2.206 55 R HA 0.078 4.417 4.340 -0.001 0.000 0.198 55 R C -0.032 176.164 176.300 -0.174 0.000 0.986 55 R CA 0.472 56.561 56.100 -0.020 0.000 1.029 55 R CB 0.098 30.453 30.300 0.092 0.000 0.966 55 R HN 0.524 nan 8.270 nan 0.000 0.487 56 Y N 0.079 120.022 120.300 -0.594 0.000 2.519 56 Y HA 0.463 5.013 4.550 -0.001 0.000 0.336 56 Y C -1.375 174.286 175.900 -0.398 0.000 1.089 56 Y CA -1.684 56.040 58.100 -0.626 0.000 1.025 56 Y CB 1.503 39.171 38.460 -1.320 0.000 1.318 56 Y HN -0.174 nan 8.280 nan 0.000 0.452 57 R N 5.365 125.333 120.500 -0.885 0.000 2.502 57 R HA 0.196 4.535 4.340 -0.001 0.000 0.298 57 R C -0.414 175.349 176.300 -0.894 0.000 1.018 57 R CA -0.563 55.102 56.100 -0.725 0.000 0.899 57 R CB 0.692 30.775 30.300 -0.362 0.000 1.181 57 R HN 0.881 nan 8.270 nan 0.000 0.444 58 Y N 3.130 122.932 120.300 -0.830 0.000 2.151 58 Y HA -0.245 4.304 4.550 -0.001 0.000 0.284 58 Y C 1.884 177.662 175.900 -0.204 0.000 1.166 58 Y CA 2.548 60.401 58.100 -0.413 0.000 1.163 58 Y CB 0.000 38.407 38.460 -0.089 0.000 0.974 58 Y HN 0.616 nan 8.280 nan 0.000 0.511 59 S N 0.058 115.531 115.700 -0.378 0.000 2.402 59 S HA -0.086 4.384 4.470 -0.001 0.000 0.229 59 S C 0.983 175.448 174.600 -0.224 0.000 1.021 59 S CA 0.467 58.489 58.200 -0.297 0.000 0.974 59 S CB -0.369 62.751 63.200 -0.132 0.000 0.800 59 S HN 0.245 nan 8.310 nan 0.000 0.484 60 K N 1.452 121.717 120.400 -0.225 0.000 2.448 60 K HA 0.118 4.437 4.320 -0.001 0.000 0.278 60 K C 0.534 177.049 176.600 -0.142 0.000 1.009 60 K CA 0.545 56.744 56.287 -0.147 0.000 0.995 60 K CB -0.106 32.322 32.500 -0.119 0.000 0.917 60 K HN 0.597 nan 8.250 nan 0.000 0.481 61 E N -0.891 119.242 120.200 -0.112 0.000 3.763 61 E HA -0.221 4.129 4.350 -0.001 0.000 0.319 61 E C -0.205 176.286 176.600 -0.180 0.000 0.804 61 E CA 1.059 57.394 56.400 -0.108 0.000 1.196 61 E CB -0.805 28.861 29.700 -0.056 0.000 1.607 61 E HN 0.562 nan 8.360 nan 0.000 0.431 65 T N 2.264 116.864 114.554 0.077 0.000 2.919 65 T HA 0.149 4.499 4.350 -0.001 0.000 0.302 65 T C 0.081 174.766 174.700 -0.025 0.000 1.031 65 T CA -0.484 61.619 62.100 0.006 0.000 1.127 65 T CB 0.529 69.393 68.868 -0.007 0.000 0.952 65 T HN 0.323 nan 8.240 nan 0.000 0.540 66 Q N 1.703 121.462 119.800 -0.069 0.000 3.150 66 Q HA 0.442 4.782 4.340 -0.001 0.000 0.297 66 Q C -0.312 175.560 176.000 -0.214 0.000 1.382 66 Q CA -0.231 55.480 55.803 -0.154 0.000 1.059 66 Q CB 0.073 28.728 28.738 -0.137 0.000 1.559 66 Q HN 0.664 nan 8.270 nan 0.000 0.548 67 A N 1.318 124.024 122.820 -0.190 0.000 2.318 67 A HA 0.699 5.019 4.320 -0.001 0.000 0.324 67 A C -0.640 176.829 177.584 -0.192 0.000 1.170 67 A CA -0.598 51.359 52.037 -0.133 0.000 0.810 67 A CB 0.565 19.540 19.000 -0.043 0.000 1.198 67 A HN 0.358 nan 8.150 nan 0.000 0.484 68 F N 0.891 120.854 119.950 0.023 0.000 2.459 68 F HA 0.372 4.899 4.527 -0.001 0.000 0.346 68 F C 1.145 176.972 175.800 0.045 0.000 1.128 68 F CA 1.014 59.040 58.000 0.043 0.000 1.268 68 F CB 0.809 39.831 39.000 0.037 0.000 1.161 68 F HN 0.563 nan 8.300 nan 0.000 0.583 69 Q N 1.682 121.645 119.800 0.271 0.000 2.421 69 Q HA 0.441 4.780 4.340 -0.001 0.000 0.280 69 Q C -1.346 174.824 176.000 0.283 0.000 1.085 69 Q CA -1.202 54.707 55.803 0.176 0.000 0.807 69 Q CB 2.694 31.400 28.738 -0.053 0.000 1.405 69 Q HN 0.519 nan 8.270 nan 0.000 0.419 70 N N 1.831 120.652 118.700 0.202 0.000 2.504 70 N HA 0.413 5.152 4.740 -0.001 0.000 0.280 70 N C -1.819 173.812 175.510 0.202 0.000 1.052 70 N CA -0.306 52.869 53.050 0.208 0.000 0.887 70 N CB 2.014 40.579 38.487 0.129 0.000 1.323 70 N HN 0.396 nan 8.380 nan 0.000 0.509 71 L N 1.564 122.966 121.223 0.298 0.000 2.365 71 L HA 0.536 4.876 4.340 -0.001 0.000 0.273 71 L C -0.481 176.567 176.870 0.296 0.000 1.000 71 L CA -0.142 54.869 54.840 0.285 0.000 0.819 71 L CB 1.898 44.190 42.059 0.388 0.000 1.284 71 L HN 0.307 nan 8.230 nan 0.000 0.418 72 T N 5.754 120.440 114.554 0.221 0.000 2.770 72 T HA 0.471 4.821 4.350 -0.001 0.000 0.283 72 T C -0.338 174.492 174.700 0.217 0.000 0.988 72 T CA -0.263 61.955 62.100 0.197 0.000 0.957 72 T CB 0.732 69.671 68.868 0.119 0.000 0.930 72 T HN 0.386 nan 8.240 nan 0.000 0.443 73 L N 4.045 125.434 121.223 0.276 0.000 2.261 73 L HA 0.313 4.652 4.340 -0.001 0.000 0.289 73 L C 0.792 177.753 176.870 0.152 0.000 1.059 73 L CA -0.779 54.196 54.840 0.226 0.000 0.816 73 L CB 0.652 42.882 42.059 0.286 0.000 1.191 73 L HN 0.513 nan 8.230 nan 0.000 0.431 74 E N 1.741 122.009 120.200 0.113 0.000 2.408 74 E HA -0.016 4.334 4.350 -0.001 0.000 0.259 74 E C 0.127 176.770 176.600 0.071 0.000 1.110 74 E CA -0.099 56.349 56.400 0.080 0.000 0.929 74 E CB 0.886 30.625 29.700 0.065 0.000 0.971 74 E HN 0.421 nan 8.360 nan 0.000 0.438 75 S N 0.230 115.961 115.700 0.053 0.000 2.737 75 S HA 0.143 4.612 4.470 -0.001 0.000 0.315 75 S C 1.144 175.769 174.600 0.041 0.000 1.236 75 S CA 1.080 59.305 58.200 0.043 0.000 1.093 75 S CB -0.653 62.565 63.200 0.031 0.000 0.832 75 S HN 0.682 nan 8.310 nan 0.000 0.507 76 G N 3.322 112.147 108.800 0.042 0.000 2.234 76 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.235 76 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.235 76 G C 0.025 174.948 174.900 0.038 0.000 0.997 76 G CA 0.280 45.401 45.100 0.034 0.000 0.623 76 G HN 0.775 nan 8.290 nan 0.000 0.514 77 E N 1.594 121.826 120.200 0.053 0.000 2.390 77 E HA 0.509 4.859 4.350 -0.001 0.000 0.261 77 E C 0.582 177.219 176.600 0.061 0.000 1.076 77 E CA 0.418 56.854 56.400 0.060 0.000 0.905 77 E CB 0.473 30.222 29.700 0.082 0.000 0.984 77 E HN 0.440 nan 8.360 nan 0.000 0.427 78 T N 1.000 115.587 114.554 0.055 0.000 2.885 78 T HA 0.295 4.645 4.350 -0.001 0.000 0.285 78 T C -1.011 173.749 174.700 0.101 0.000 1.019 78 T CA -0.773 61.356 62.100 0.049 0.000 1.010 78 T CB 0.856 69.728 68.868 0.007 0.000 1.022 78 T HN 0.454 nan 8.240 nan 0.000 0.466 79 Y N 2.033 122.331 120.300 -0.003 0.000 2.369 79 Y HA 0.445 4.995 4.550 -0.001 0.000 0.337 79 Y C -0.924 175.078 175.900 0.170 0.000 0.961 79 Y CA -0.954 57.183 58.100 0.063 0.000 1.186 79 Y CB 0.682 39.152 38.460 0.016 0.000 1.139 79 Y HN 0.673 nan 8.280 nan 0.000 0.494 80 D N 7.332 127.542 120.400 -0.318 0.000 2.163 80 D HA 0.384 5.024 4.640 -0.001 0.000 0.248 80 D C -0.966 175.199 176.300 -0.226 0.000 1.035 80 D CA 0.223 54.091 54.000 -0.220 0.000 0.872 80 D CB 1.561 42.252 40.800 -0.183 0.000 1.183 80 D HN 0.468 nan 8.370 nan 0.000 0.445 81 F N -1.245 118.507 119.950 -0.329 0.000 2.678 81 F HA 0.601 5.128 4.527 -0.001 0.000 0.308 81 F C -0.841 174.814 175.800 -0.243 0.000 1.118 81 F CA -1.076 56.761 58.000 -0.272 0.000 0.959 81 F CB 0.984 39.861 39.000 -0.206 0.000 1.305 81 F HN 0.238 nan 8.300 nan 0.000 0.443 82 S N 0.455 116.107 115.700 -0.080 0.000 2.685 82 S HA 0.839 5.308 4.470 -0.001 0.000 0.282 82 S C -2.137 172.505 174.600 0.069 0.000 1.159 82 S CA -0.545 57.587 58.200 -0.113 0.000 0.833 82 S CB 2.551 65.704 63.200 -0.079 0.000 1.151 82 S HN 0.979 nan 8.310 nan 0.000 0.485 83 D N -0.903 119.588 120.400 0.153 0.000 2.655 83 D HA 0.589 5.229 4.640 -0.001 0.000 0.229 83 D C -1.745 174.750 176.300 0.325 0.000 1.229 83 D CA -0.353 53.849 54.000 0.336 0.000 0.807 83 D CB 2.280 43.385 40.800 0.508 0.000 1.514 83 D HN 0.516 nan 8.370 nan 0.000 0.444 84 V N 2.565 122.656 119.914 0.295 0.000 2.495 84 V HA 0.422 4.541 4.120 -0.001 0.000 0.298 84 V C -0.775 175.395 176.094 0.125 0.000 1.031 84 V CA -0.822 61.576 62.300 0.163 0.000 0.871 84 V CB 1.641 33.508 31.823 0.074 0.000 0.988 84 V HN 0.588 nan 8.190 nan 0.000 0.432 85 W N 5.239 126.399 121.300 -0.233 0.000 2.316 85 W HA 0.497 5.157 4.660 -0.001 0.000 0.308 85 W C 0.408 176.745 176.519 -0.304 0.000 1.106 85 W CA -1.733 55.258 57.345 -0.589 0.000 1.262 85 W CB 1.197 30.388 29.460 -0.449 0.000 1.233 85 W HN 0.511 nan 8.180 nan 0.000 0.447 86 K N 4.298 124.640 120.400 -0.096 0.000 2.862 86 K HA 0.062 4.382 4.320 -0.001 0.000 0.229 86 K C -0.536 175.906 176.600 -0.264 0.000 1.107 86 K CA 0.204 56.407 56.287 -0.141 0.000 1.222 86 K CB -0.236 32.257 32.500 -0.012 0.000 1.067 86 K HN 0.529 nan 8.250 nan 0.000 0.464 87 E N -1.147 118.696 120.200 -0.596 0.000 2.415 87 E HA 0.089 4.438 4.350 -0.001 0.000 0.302 87 E C -1.143 174.951 176.600 -0.844 0.000 0.907 87 E CA -0.824 55.243 56.400 -0.555 0.000 0.798 87 E CB 0.717 30.203 29.700 -0.357 0.000 1.315 87 E HN -0.204 nan 8.360 nan 0.000 0.396 88 V N 4.602 124.194 119.914 -0.537 0.000 2.599 88 V HA 0.149 4.269 4.120 -0.001 0.000 0.300 88 V C -1.320 174.511 176.094 -0.439 0.000 1.034 88 V CA -0.352 61.651 62.300 -0.496 0.000 1.115 88 V CB -0.000 31.658 31.823 -0.274 0.000 0.934 88 V HN 0.719 nan 8.190 nan 0.000 0.485 89 P HA 0.309 nan 4.420 nan 0.000 0.321 89 P C -0.638 176.644 177.300 -0.031 0.000 1.304 89 P CA -0.662 62.328 63.100 -0.184 0.000 0.759 89 P CB 0.673 32.307 31.700 -0.111 0.000 1.385 90 E N -0.305 119.962 120.200 0.111 0.000 2.373 90 E HA 0.239 4.589 4.350 -0.001 0.000 0.263 90 E C -2.353 174.358 176.600 0.184 0.000 1.073 90 E CA -1.968 54.502 56.400 0.118 0.000 0.894 90 E CB -1.239 28.531 29.700 0.116 0.000 1.008 90 E HN 0.185 nan 8.360 nan 0.000 0.420 91 P HA 0.170 nan 4.420 nan 0.000 0.266 91 P C -0.140 177.242 177.300 0.136 0.000 1.186 91 P CA 1.087 64.261 63.100 0.124 0.000 0.767 91 P CB 0.356 32.093 31.700 0.062 0.000 0.820 92 G N 0.348 109.229 108.800 0.135 0.000 2.361 92 G HA2 0.197 4.156 3.960 -0.001 0.000 0.305 92 G HA3 0.197 4.156 3.960 -0.001 0.000 0.305 92 G C -1.363 173.514 174.900 -0.038 0.000 1.367 92 G CA -0.717 44.370 45.100 -0.021 0.000 0.951 92 G HN 0.421 nan 8.290 nan 0.000 0.615 93 T N 0.694 115.113 114.554 -0.225 0.000 2.837 93 T HA 0.702 5.052 4.350 -0.001 0.000 0.285 93 T C -0.984 173.424 174.700 -0.486 0.000 0.984 93 T CA 0.297 62.272 62.100 -0.208 0.000 1.049 93 T CB 0.648 69.433 68.868 -0.139 0.000 0.947 93 T HN 0.403 nan 8.240 nan 0.000 0.472 94 Y N 0.552 120.601 120.300 -0.418 0.000 2.634 94 Y HA 0.543 5.092 4.550 -0.001 0.000 0.340 94 Y C 0.263 175.959 175.900 -0.341 0.000 1.058 94 Y CA -1.344 56.500 58.100 -0.427 0.000 1.081 94 Y CB 1.675 39.750 38.460 -0.641 0.000 1.295 94 Y HN 0.529 nan 8.280 nan 0.000 0.487 95 E N 0.641 120.948 120.200 0.178 0.000 2.234 95 E HA 0.528 4.878 4.350 -0.001 0.000 0.266 95 E C -1.706 175.193 176.600 0.499 0.000 0.877 95 E CA -0.961 55.645 56.400 0.345 0.000 0.758 95 E CB 3.194 33.064 29.700 0.282 0.000 1.170 95 E HN 0.305 nan 8.360 nan 0.000 0.415 96 V N 3.294 123.514 119.914 0.510 0.000 2.398 96 V HA 0.361 4.480 4.120 -0.001 0.000 0.286 96 V C -0.896 175.300 176.094 0.170 0.000 1.026 96 V CA -0.397 62.039 62.300 0.228 0.000 0.868 96 V CB 1.300 33.081 31.823 -0.070 0.000 0.982 96 V HN 0.579 nan 8.190 nan 0.000 0.443 97 K N 5.540 126.034 120.400 0.156 0.000 2.394 97 K HA 0.666 4.985 4.320 -0.001 0.000 0.260 97 K C -1.520 175.144 176.600 0.107 0.000 0.967 97 K CA -0.543 55.845 56.287 0.168 0.000 0.855 97 K CB 1.767 34.432 32.500 0.274 0.000 1.101 97 K HN 0.569 nan 8.250 nan 0.000 0.433 98 V N 3.408 123.383 119.914 0.101 0.000 2.427 98 V HA 0.387 4.506 4.120 -0.001 0.000 0.286 98 V C -0.317 175.890 176.094 0.188 0.000 1.034 98 V CA -0.538 61.851 62.300 0.148 0.000 0.893 98 V CB 1.823 33.718 31.823 0.120 0.000 0.982 98 V HN 0.826 nan 8.190 nan 0.000 0.452 99 T N 5.043 119.733 114.554 0.225 0.000 2.824 99 T HA 0.483 4.833 4.350 -0.001 0.000 0.282 99 T C -0.790 174.067 174.700 0.262 0.000 0.993 99 T CA -0.235 61.984 62.100 0.199 0.000 0.967 99 T CB 1.150 70.091 68.868 0.123 0.000 0.960 99 T HN 0.391 nan 8.240 nan 0.000 0.441 100 F N 3.477 123.469 119.950 0.070 0.000 2.410 100 F HA 0.371 4.897 4.527 -0.001 0.000 0.348 100 F C 1.310 177.078 175.800 -0.052 0.000 1.106 100 F CA -0.781 57.219 58.000 0.001 0.000 1.163 100 F CB 1.045 40.009 39.000 -0.060 0.000 1.129 100 F HN 0.348 nan 8.300 nan 0.000 0.516 101 K N 3.726 123.782 120.400 -0.572 0.000 2.365 101 K HA 0.139 4.458 4.320 -0.001 0.000 0.197 101 K C 0.891 177.033 176.600 -0.764 0.000 1.042 101 K CA 0.415 56.431 56.287 -0.452 0.000 0.987 101 K CB -0.309 32.027 32.500 -0.272 0.000 0.779 101 K HN 0.740 nan 8.250 nan 0.000 0.484 102 G N 1.900 109.792 108.800 -1.513 0.000 2.441 102 G HA2 0.113 4.072 3.960 -0.001 0.000 0.243 102 G HA3 0.113 4.072 3.960 -0.001 0.000 0.243 102 G C -0.367 174.340 174.900 -0.322 0.000 1.281 102 G CA -0.373 43.770 45.100 -1.596 0.000 0.854 102 G HN 0.061 nan 8.290 nan 0.000 0.560 103 R N 1.159 121.526 120.500 -0.221 0.000 2.360 103 R HA 0.513 4.853 4.340 -0.001 0.000 0.318 103 R C -0.290 175.959 176.300 -0.086 0.000 0.950 103 R CA -0.527 55.540 56.100 -0.055 0.000 0.837 103 R CB 1.841 32.084 30.300 -0.095 0.000 1.165 103 R HN 0.579 nan 8.270 nan 0.000 0.458 104 A N 2.517 125.251 122.820 -0.143 0.000 2.306 104 A HA 0.248 4.568 4.320 -0.001 0.000 0.314 104 A C 0.044 177.512 177.584 -0.194 0.000 1.164 104 A CA -0.591 51.220 52.037 -0.376 0.000 0.822 104 A CB 0.786 19.374 19.000 -0.687 0.000 1.130 104 A HN 0.732 nan 8.150 nan 0.000 0.496 105 E N 1.025 121.119 120.200 -0.176 0.000 2.376 105 E HA 0.057 4.407 4.350 -0.001 0.000 0.266 105 E C -0.270 176.272 176.600 -0.096 0.000 1.009 105 E CA 0.318 56.653 56.400 -0.109 0.000 0.902 105 E CB -0.040 29.604 29.700 -0.092 0.000 0.972 105 E HN 0.739 nan 8.360 nan 0.000 0.439 106 N N 1.867 120.529 118.700 -0.064 0.000 2.735 106 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 106 N C -1.745 173.739 175.510 -0.044 0.000 1.083 106 N CA 0.220 53.241 53.050 -0.047 0.000 0.703 106 N CB -0.490 37.972 38.487 -0.043 0.000 1.005 106 N HN 0.245 nan 8.380 nan 0.000 0.550 107 L N 0.260 121.458 121.223 -0.042 0.000 2.410 107 L HA 0.385 4.724 4.340 -0.001 0.000 0.270 107 L C 0.056 176.932 176.870 0.010 0.000 0.983 107 L CA -0.615 54.216 54.840 -0.014 0.000 0.822 107 L CB 1.676 43.725 42.059 -0.017 0.000 1.285 107 L HN -0.061 nan 8.230 nan 0.000 0.409 108 K N 2.274 122.687 120.400 0.021 0.000 2.527 108 K HA -0.035 4.285 4.320 -0.001 0.000 0.278 108 K C 0.031 176.667 176.600 0.059 0.000 0.981 108 K CA 0.133 56.439 56.287 0.031 0.000 1.009 108 K CB 0.406 32.925 32.500 0.031 0.000 0.895 108 K HN 0.652 nan 8.250 nan 0.000 0.493 109 Q N 1.332 121.166 119.800 0.058 0.000 2.333 109 Q HA -0.026 4.313 4.340 -0.001 0.000 0.299 109 Q C -0.771 175.297 176.000 0.113 0.000 1.067 109 Q CA -0.069 55.786 55.803 0.088 0.000 0.943 109 Q CB 0.649 29.423 28.738 0.060 0.000 1.233 109 Q HN 0.234 nan 8.270 nan 0.000 0.401 110 V N 5.511 125.527 119.914 0.170 0.000 2.389 110 V HA 0.163 4.282 4.120 -0.001 0.000 0.264 110 V C -0.196 175.989 176.094 0.152 0.000 1.049 110 V CA -0.097 62.293 62.300 0.150 0.000 0.932 110 V CB 0.534 32.439 31.823 0.136 0.000 1.011 110 V HN 0.810 nan 8.190 nan 0.000 0.475 111 Q N 4.201 124.068 119.800 0.112 0.000 2.421 111 Q HA 0.922 5.261 4.340 -0.001 0.000 0.280 111 Q C -1.021 175.032 176.000 0.088 0.000 1.085 111 Q CA -1.000 54.871 55.803 0.114 0.000 0.807 111 Q CB 2.809 31.609 28.738 0.104 0.000 1.405 111 Q HN 0.669 nan 8.270 nan 0.000 0.419 112 A N 1.045 123.920 122.820 0.091 0.000 2.454 112 A HA 0.839 5.159 4.320 -0.001 0.000 0.302 112 A C -0.665 176.970 177.584 0.086 0.000 1.079 112 A CA -0.544 51.536 52.037 0.073 0.000 0.731 112 A CB 1.926 20.958 19.000 0.054 0.000 1.299 112 A HN 0.972 nan 8.150 nan 0.000 0.413 113 V N -1.103 118.864 119.914 0.089 0.000 2.960 113 V HA 0.937 5.057 4.120 -0.001 0.000 0.315 113 V C -0.815 175.356 176.094 0.128 0.000 1.087 113 V CA -0.772 61.599 62.300 0.119 0.000 0.982 113 V CB 1.646 33.540 31.823 0.119 0.000 1.039 113 V HN 1.073 nan 8.190 nan 0.000 0.437 114 Q N 1.269 121.179 119.800 0.184 0.000 2.296 114 Q HA 0.371 4.711 4.340 -0.001 0.000 0.254 114 Q C -1.009 175.191 176.000 0.333 0.000 0.936 114 Q CA -0.129 55.803 55.803 0.214 0.000 0.834 114 Q CB 2.015 30.867 28.738 0.190 0.000 1.340 114 Q HN 0.909 nan 8.270 nan 0.000 0.428 115 Q N 2.671 122.625 119.800 0.256 0.000 2.392 115 Q HA 0.524 4.863 4.340 -0.001 0.000 0.262 115 Q C -0.698 175.528 176.000 0.377 0.000 1.003 115 Q CA 0.161 56.110 55.803 0.243 0.000 0.888 115 Q CB 0.605 29.417 28.738 0.125 0.000 1.260 115 Q HN 0.623 nan 8.270 nan 0.000 0.435 116 F N -1.686 118.381 119.950 0.194 0.000 2.650 116 F HA 0.434 4.961 4.527 -0.001 0.000 0.310 116 F C -1.212 174.726 175.800 0.229 0.000 1.112 116 F CA -1.083 57.029 58.000 0.186 0.000 0.986 116 F CB 1.166 40.286 39.000 0.201 0.000 1.285 116 F HN 0.313 nan 8.300 nan 0.000 0.440 117 E N 2.370 122.694 120.200 0.207 0.000 2.197 117 E HA 0.542 4.892 4.350 -0.001 0.000 0.281 117 E C -1.112 175.618 176.600 0.217 0.000 0.995 117 E CA -1.151 55.336 56.400 0.144 0.000 0.808 117 E CB 2.614 32.378 29.700 0.108 0.000 1.093 117 E HN 0.535 nan 8.360 nan 0.000 0.394 118 V N 4.145 124.194 119.914 0.226 0.000 2.432 118 V HA 0.207 4.327 4.120 -0.001 0.000 0.275 118 V C 0.287 176.453 176.094 0.120 0.000 1.043 118 V CA -0.198 62.200 62.300 0.163 0.000 0.925 118 V CB 1.010 32.889 31.823 0.095 0.000 0.985 118 V HN 0.585 nan 8.190 nan 0.000 0.466 119 K N 0.000 120.443 120.400 0.071 0.000 2.780 119 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 119 K CA 0.000 56.315 56.287 0.046 0.000 0.838 119 K CB 0.000 32.523 32.500 0.038 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543