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 1lt3_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.011 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.308 nan 4.420 nan 0.000 0.270 2 P C 0.166 177.471 177.300 0.008 0.000 1.227 2 P CA -0.116 62.991 63.100 0.012 0.000 0.788 2 P CB 0.432 32.146 31.700 0.023 0.000 0.926 3 Q N -0.945 118.858 119.800 0.004 0.000 2.280 3 Q HA 0.116 4.456 4.340 0.000 0.000 0.244 3 Q C 0.439 176.438 176.000 -0.002 0.000 0.847 3 Q CA 0.582 56.386 55.803 0.001 0.000 0.945 3 Q CB 0.607 29.344 28.738 -0.001 0.000 1.115 3 Q HN 0.689 nan 8.270 nan 0.000 0.513 4 T N -3.145 111.407 114.554 -0.003 0.000 2.883 4 T HA 0.453 4.803 4.350 0.000 0.000 0.296 4 T C 0.760 175.454 174.700 -0.010 0.000 1.117 4 T CA -0.802 61.293 62.100 -0.008 0.000 1.006 4 T CB 1.467 70.328 68.868 -0.012 0.000 1.191 4 T HN 0.027 nan 8.240 nan 0.000 0.508 5 I N 0.690 121.248 120.570 -0.019 0.000 2.394 5 I HA -0.134 4.036 4.170 0.000 0.000 0.251 5 I C 2.132 178.231 176.117 -0.030 0.000 1.136 5 I CA 1.588 62.870 61.300 -0.030 0.000 1.425 5 I CB -0.239 37.734 38.000 -0.045 0.000 1.079 5 I HN 0.867 nan 8.210 nan 0.000 0.425 6 T N 0.077 114.614 114.554 -0.027 0.000 2.708 6 T HA -0.250 4.100 4.350 0.000 0.000 0.266 6 T C 1.711 176.403 174.700 -0.014 0.000 1.037 6 T CA 1.749 63.833 62.100 -0.027 0.000 1.146 6 T CB -0.254 68.598 68.868 -0.027 0.000 0.865 6 T HN 0.475 nan 8.240 nan 0.000 0.435 7 E N 0.581 120.776 120.200 -0.008 0.000 2.077 7 E HA -0.093 4.257 4.350 0.000 0.000 0.193 7 E C 2.179 178.788 176.600 0.014 0.000 0.989 7 E CA 0.612 57.011 56.400 -0.002 0.000 0.800 7 E CB -0.149 29.549 29.700 -0.003 0.000 0.746 7 E HN 0.285 nan 8.360 nan 0.000 0.452 8 L N 0.777 122.016 121.223 0.027 0.000 2.093 8 L HA -0.148 4.192 4.340 0.000 0.000 0.208 8 L C 2.404 179.353 176.870 0.132 0.000 1.085 8 L CA 1.503 56.389 54.840 0.076 0.000 0.755 8 L CB -1.040 41.053 42.059 0.057 0.000 0.904 8 L HN 0.415 nan 8.230 nan 0.000 0.435 9 c N 0.618 119.249 118.600 0.051 0.000 2.432 9 c HA -0.154 4.416 4.570 0.000 0.000 0.277 9 c C 3.304 177.447 174.090 0.087 0.000 1.249 9 c CA 1.499 57.848 56.329 0.033 0.000 1.725 9 c CB -0.884 41.597 42.510 -0.048 0.000 2.028 9 c HN 0.814 nan 8.230 nan 0.000 0.477 10 S N 0.020 115.744 115.700 0.040 0.000 2.547 10 S HA -0.083 4.387 4.470 0.000 0.000 0.235 10 S C 1.242 175.842 174.600 0.001 0.000 0.980 10 S CA 1.214 59.427 58.200 0.021 0.000 0.941 10 S CB -0.774 62.424 63.200 -0.002 0.000 0.763 10 S HN 0.797 nan 8.310 nan 0.000 0.532 11 E N -0.270 119.919 120.200 -0.018 0.000 2.502 11 E HA 0.125 4.475 4.350 0.000 0.000 0.194 11 E C -0.724 175.616 176.600 -0.434 0.000 1.062 11 E CA 0.203 56.468 56.400 -0.225 0.000 0.867 11 E CB 0.100 29.600 29.700 -0.333 0.000 0.888 11 E HN 0.674 nan 8.360 nan 0.000 0.510 12 Y N -0.005 120.310 120.300 0.025 0.000 2.562 12 Y HA 0.397 4.947 4.550 0.000 0.000 0.343 12 Y C 0.418 176.373 175.900 0.091 0.000 1.025 12 Y CA -1.177 56.974 58.100 0.084 0.000 1.082 12 Y CB 1.111 39.642 38.460 0.118 0.000 1.264 12 Y HN -0.295 nan 8.280 nan 0.000 0.478 13 R N 0.514 121.192 120.500 0.296 0.000 2.459 13 R HA 0.280 4.620 4.340 0.000 0.000 0.281 13 R C -0.374 176.098 176.300 0.287 0.000 1.050 13 R CA -0.583 55.644 56.100 0.212 0.000 1.055 13 R CB 0.232 30.628 30.300 0.160 0.000 1.045 13 R HN 0.861 nan 8.270 nan 0.000 0.495 14 N N -0.883 117.941 118.700 0.206 0.000 2.747 14 N HA -0.192 4.548 4.740 0.000 0.000 0.249 14 N C -0.881 174.781 175.510 0.252 0.000 1.107 14 N CA 1.218 54.406 53.050 0.231 0.000 0.707 14 N CB -0.860 37.785 38.487 0.263 0.000 1.054 14 N HN 0.802 nan 8.380 nan 0.000 0.555 15 T N -2.241 112.391 114.554 0.130 0.000 2.927 15 T HA 0.725 5.075 4.350 0.000 0.000 0.286 15 T C -0.466 174.236 174.700 0.003 0.000 1.040 15 T CA -0.741 61.356 62.100 -0.005 0.000 1.010 15 T CB 2.695 71.477 68.868 -0.144 0.000 1.177 15 T HN 0.320 nan 8.240 nan 0.000 0.546 16 Q N -0.109 119.673 119.800 -0.030 0.000 2.545 16 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 16 Q C -1.862 174.098 176.000 -0.067 0.000 0.975 16 Q CA -1.133 54.638 55.803 -0.054 0.000 0.876 16 Q CB 1.067 29.759 28.738 -0.077 0.000 1.472 16 Q HN 0.560 nan 8.270 nan 0.000 0.389 17 I N 2.239 122.741 120.570 -0.112 0.000 2.428 17 I HA 0.338 4.508 4.170 0.000 0.000 0.289 17 I C -0.831 175.197 176.117 -0.149 0.000 1.019 17 I CA -0.415 60.831 61.300 -0.091 0.000 1.351 17 I CB 0.471 38.422 38.000 -0.082 0.000 1.412 17 I HN 0.676 nan 8.210 nan 0.000 0.513 18 Y N 3.231 123.476 120.300 -0.091 0.000 2.350 18 Y HA 0.267 4.817 4.550 0.000 0.000 0.338 18 Y C 0.442 176.268 175.900 -0.124 0.000 0.961 18 Y CA -0.491 57.563 58.100 -0.078 0.000 1.100 18 Y CB 1.964 40.380 38.460 -0.074 0.000 1.179 18 Y HN 0.390 nan 8.280 nan 0.000 0.454 19 T N 5.951 120.534 114.554 0.049 0.000 2.811 19 T HA 0.260 4.610 4.350 0.000 0.000 0.309 19 T C 1.102 175.775 174.700 -0.045 0.000 1.005 19 T CA -0.211 61.877 62.100 -0.020 0.000 0.955 19 T CB 0.159 69.012 68.868 -0.025 0.000 0.970 19 T HN 0.465 nan 8.240 nan 0.000 0.496 20 I N 2.441 122.926 120.570 -0.143 0.000 2.364 20 I HA 0.084 4.254 4.170 0.000 0.000 0.241 20 I C 1.405 177.423 176.117 -0.165 0.000 1.082 20 I CA 0.504 61.641 61.300 -0.273 0.000 1.401 20 I CB -1.180 36.441 38.000 -0.633 0.000 1.126 20 I HN 0.625 nan 8.210 nan 0.000 0.429 21 N N 2.255 120.885 118.700 -0.118 0.000 2.714 21 N HA -0.223 4.517 4.740 0.000 0.000 0.253 21 N C -0.812 174.684 175.510 -0.022 0.000 1.024 21 N CA 0.780 53.800 53.050 -0.051 0.000 0.726 21 N CB -0.754 37.713 38.487 -0.032 0.000 0.908 21 N HN 0.544 nan 8.380 nan 0.000 0.542 22 D N -1.007 119.390 120.400 -0.005 0.000 2.648 22 D HA 0.292 4.932 4.640 0.000 0.000 0.244 22 D C -0.924 175.505 176.300 0.215 0.000 1.244 22 D CA -0.631 53.424 54.000 0.092 0.000 0.772 22 D CB 0.880 41.749 40.800 0.115 0.000 1.379 22 D HN 0.343 nan 8.370 nan 0.000 0.428 23 K N 1.155 121.681 120.400 0.210 0.000 2.138 23 K HA 0.469 4.789 4.320 0.000 0.000 0.251 23 K C 0.157 176.939 176.600 0.303 0.000 1.015 23 K CA -0.590 55.820 56.287 0.204 0.000 0.917 23 K CB 0.816 33.371 32.500 0.091 0.000 1.021 23 K HN 0.373 nan 8.250 nan 0.000 0.485 24 I N 2.560 123.247 120.570 0.195 0.000 2.556 24 I HA -0.094 4.076 4.170 0.000 0.000 0.284 24 I C 1.210 177.377 176.117 0.084 0.000 1.114 24 I CA -0.358 60.934 61.300 -0.014 0.000 1.418 24 I CB 0.776 38.840 38.000 0.106 0.000 1.394 24 I HN 0.662 nan 8.210 nan 0.000 0.552 25 L N 6.066 127.254 121.223 -0.059 0.000 2.084 25 L HA 0.060 4.400 4.340 0.000 0.000 0.202 25 L C 0.973 177.913 176.870 0.117 0.000 1.074 25 L CA 1.398 56.272 54.840 0.057 0.000 0.757 25 L CB -0.044 42.023 42.059 0.014 0.000 0.918 25 L HN 0.763 nan 8.230 nan 0.000 0.444 26 S N -2.085 113.591 115.700 -0.039 0.000 2.569 26 S HA 0.492 4.962 4.470 0.000 0.000 0.280 26 S C -1.193 173.241 174.600 -0.275 0.000 1.111 26 S CA -0.595 57.529 58.200 -0.127 0.000 0.887 26 S CB 1.506 64.647 63.200 -0.099 0.000 1.095 26 S HN 0.204 nan 8.310 nan 0.000 0.476 27 Y N 0.989 120.911 120.300 -0.630 0.000 2.391 27 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 27 Y C -1.054 174.637 175.900 -0.348 0.000 0.965 27 Y CA -0.206 57.555 58.100 -0.566 0.000 1.067 27 Y CB 2.194 40.070 38.460 -0.973 0.000 1.199 27 Y HN 0.850 nan 8.280 nan 0.000 0.450 28 T N 6.326 120.404 114.554 -0.794 0.000 2.879 28 T HA 0.296 4.646 4.350 0.000 0.000 0.290 28 T C -1.535 172.756 174.700 -0.682 0.000 0.993 28 T CA -0.764 61.000 62.100 -0.560 0.000 0.975 28 T CB 1.332 70.017 68.868 -0.305 0.000 0.981 28 T HN 0.687 nan 8.240 nan 0.000 0.439 29 E N 1.903 121.828 120.200 -0.458 0.000 2.224 29 E HA 0.562 4.912 4.350 0.000 0.000 0.265 29 E C -1.243 175.274 176.600 -0.138 0.000 0.878 29 E CA -0.561 55.664 56.400 -0.292 0.000 0.759 29 E CB 1.366 30.984 29.700 -0.138 0.000 1.164 29 E HN 0.531 nan 8.360 nan 0.000 0.414 30 S N 4.169 119.805 115.700 -0.107 0.000 2.500 30 S HA 0.378 4.848 4.470 0.000 0.000 0.301 30 S C 0.200 174.775 174.600 -0.042 0.000 1.092 30 S CA -0.669 57.491 58.200 -0.067 0.000 1.030 30 S CB 0.961 64.120 63.200 -0.069 0.000 1.031 30 S HN 0.683 nan 8.310 nan 0.000 0.483 31 M N 3.582 123.165 119.600 -0.028 0.000 2.346 31 M HA 0.593 5.073 4.480 0.000 0.000 0.280 31 M C 0.445 176.735 176.300 -0.017 0.000 1.075 31 M CA -0.528 54.762 55.300 -0.018 0.000 0.989 31 M CB 0.252 32.847 32.600 -0.009 0.000 1.447 31 M HN 0.494 nan 8.290 nan 0.000 0.511 32 A N 1.792 124.599 122.820 -0.021 0.000 2.462 32 A HA 0.561 4.881 4.320 0.000 0.000 0.243 32 A C 0.889 178.463 177.584 -0.017 0.000 1.076 32 A CA 0.098 52.123 52.037 -0.019 0.000 0.773 32 A CB -0.343 18.644 19.000 -0.022 0.000 1.010 32 A HN 0.618 nan 8.150 nan 0.000 0.493 33 G N 1.319 110.111 108.800 -0.013 0.000 2.224 33 G HA2 0.329 4.289 3.960 0.000 0.000 0.239 33 G HA3 0.329 4.289 3.960 0.000 0.000 0.239 33 G C 0.574 175.467 174.900 -0.012 0.000 1.240 33 G CA 0.297 45.390 45.100 -0.011 0.000 0.896 33 G HN 0.962 nan 8.290 nan 0.000 0.496 34 K N 0.460 120.854 120.400 -0.010 0.000 3.472 34 K HA -0.159 4.161 4.320 0.000 0.000 0.315 34 K C 0.784 177.377 176.600 -0.012 0.000 1.320 34 K CA 1.298 57.580 56.287 -0.009 0.000 0.962 34 K CB -0.855 31.640 32.500 -0.008 0.000 1.251 34 K HN 0.616 nan 8.250 nan 0.000 0.443 35 R N 0.835 121.325 120.500 -0.016 0.000 2.688 35 R HA 0.128 4.469 4.340 0.000 0.000 0.396 35 R C -0.764 175.520 176.300 -0.027 0.000 1.081 35 R CA -0.256 55.831 56.100 -0.022 0.000 1.093 35 R CB 0.496 30.780 30.300 -0.026 0.000 1.338 35 R HN 0.139 nan 8.270 nan 0.000 0.613 36 E N 2.395 122.581 120.200 -0.023 0.000 1.932 36 E HA 0.231 4.581 4.350 0.000 0.000 0.275 36 E C 0.557 177.138 176.600 -0.030 0.000 1.159 36 E CA 0.211 56.596 56.400 -0.026 0.000 0.905 36 E CB 0.418 30.107 29.700 -0.019 0.000 1.059 36 E HN 0.274 nan 8.360 nan 0.000 0.400 37 M N -0.989 118.584 119.600 -0.044 0.000 2.949 37 M HA 0.623 5.103 4.480 0.000 0.000 0.270 37 M C -1.483 174.763 176.300 -0.091 0.000 1.221 37 M CA -1.167 54.104 55.300 -0.049 0.000 0.818 37 M CB 1.377 33.953 32.600 -0.038 0.000 1.635 37 M HN -0.001 nan 8.290 nan 0.000 0.492 38 V N 1.320 121.176 119.914 -0.097 0.000 2.823 38 V HA 0.716 4.836 4.120 0.000 0.000 0.312 38 V C -0.958 175.043 176.094 -0.156 0.000 1.072 38 V CA -0.578 61.606 62.300 -0.194 0.000 0.937 38 V CB 2.312 34.040 31.823 -0.158 0.000 1.013 38 V HN 0.742 nan 8.190 nan 0.000 0.430 39 I N 4.878 125.304 120.570 -0.239 0.000 2.533 39 I HA 0.578 4.748 4.170 0.000 0.000 0.290 39 I C -0.702 175.299 176.117 -0.194 0.000 1.056 39 I CA -0.464 60.742 61.300 -0.157 0.000 1.057 39 I CB 1.942 39.852 38.000 -0.150 0.000 1.240 39 I HN 0.584 nan 8.210 nan 0.000 0.423 40 I N 2.387 122.899 120.570 -0.096 0.000 2.740 40 I HA 0.874 5.044 4.170 0.000 0.000 0.303 40 I C -0.385 175.632 176.117 -0.167 0.000 1.044 40 I CA -0.391 60.825 61.300 -0.140 0.000 1.064 40 I CB 2.402 40.348 38.000 -0.091 0.000 1.249 40 I HN 0.584 nan 8.210 nan 0.000 0.433 41 T N 0.505 114.881 114.554 -0.298 0.000 2.896 41 T HA 0.715 5.065 4.350 0.000 0.000 0.297 41 T C -1.042 173.373 174.700 -0.474 0.000 1.108 41 T CA -0.528 61.418 62.100 -0.256 0.000 1.004 41 T CB 1.741 70.528 68.868 -0.135 0.000 1.159 41 T HN 0.475 nan 8.240 nan 0.000 0.499 42 F N 0.634 120.624 119.950 0.067 0.000 2.598 42 F HA 0.601 5.128 4.527 0.000 0.000 0.327 42 F C 1.737 177.568 175.800 0.052 0.000 1.057 42 F CA -1.360 56.688 58.000 0.081 0.000 0.957 42 F CB 1.977 41.040 39.000 0.105 0.000 1.278 42 F HN 0.660 nan 8.300 nan 0.000 0.484 43 K N 0.350 120.899 120.400 0.249 0.000 2.211 43 K HA -0.169 4.151 4.320 0.000 0.000 0.204 43 K C 1.865 178.544 176.600 0.132 0.000 1.047 43 K CA 1.848 58.224 56.287 0.147 0.000 0.935 43 K CB -0.165 32.415 32.500 0.134 0.000 0.728 43 K HN 0.761 nan 8.250 nan 0.000 0.452 44 S N -1.089 114.714 115.700 0.172 0.000 2.442 44 S HA -0.046 4.424 4.470 0.000 0.000 0.236 44 S C 1.454 176.111 174.600 0.095 0.000 1.007 44 S CA 1.244 59.517 58.200 0.122 0.000 0.965 44 S CB -0.174 63.100 63.200 0.123 0.000 0.773 44 S HN 0.536 nan 8.310 nan 0.000 0.504 45 G N 0.241 109.101 108.800 0.101 0.000 2.184 45 G HA2 -0.180 3.780 3.960 0.000 0.000 0.206 45 G HA3 -0.180 3.780 3.960 0.000 0.000 0.206 45 G C -0.337 174.564 174.900 0.001 0.000 0.995 45 G CA -0.096 45.030 45.100 0.042 0.000 0.651 45 G HN 0.594 nan 8.290 nan 0.000 0.511 46 E N 1.010 121.233 120.200 0.039 0.000 2.331 46 E HA 0.546 4.896 4.350 0.000 0.000 0.272 46 E C -0.215 176.254 176.600 -0.219 0.000 1.036 46 E CA 0.247 56.565 56.400 -0.136 0.000 0.864 46 E CB 1.036 30.698 29.700 -0.063 0.000 1.035 46 E HN 0.126 nan 8.360 nan 0.000 0.408 47 T N 2.809 117.035 114.554 -0.548 0.000 2.841 47 T HA 0.562 4.912 4.350 0.000 0.000 0.283 47 T C -1.041 173.197 174.700 -0.770 0.000 1.000 47 T CA -0.593 61.245 62.100 -0.436 0.000 0.977 47 T CB 0.439 69.154 68.868 -0.256 0.000 0.979 47 T HN 0.208 nan 8.240 nan 0.000 0.446 48 F N 1.489 121.427 119.950 -0.019 0.000 2.613 48 F HA 0.590 5.117 4.527 -0.000 0.000 0.314 48 F C -0.015 175.778 175.800 -0.012 0.000 1.075 48 F CA -1.023 56.977 58.000 -0.000 0.000 0.945 48 F CB 2.166 41.191 39.000 0.043 0.000 1.310 48 F HN 0.508 nan 8.300 nan 0.000 0.467 49 Q N 0.061 119.986 119.800 0.210 0.000 2.451 49 Q HA 0.825 5.165 4.340 0.000 0.000 0.281 49 Q C -2.119 173.961 176.000 0.133 0.000 1.099 49 Q CA -1.144 54.724 55.803 0.109 0.000 0.806 49 Q CB 2.579 31.354 28.738 0.062 0.000 1.419 49 Q HN 0.404 nan 8.270 nan 0.000 0.427 50 V N 2.190 122.153 119.914 0.081 0.000 2.350 50 V HA 0.202 4.322 4.120 0.000 0.000 0.276 50 V C -0.067 176.068 176.094 0.067 0.000 1.028 50 V CA -0.512 61.841 62.300 0.088 0.000 0.860 50 V CB 0.957 32.812 31.823 0.052 0.000 0.990 50 V HN 0.772 nan 8.190 nan 0.000 0.453 51 E N 2.569 122.832 120.200 0.105 0.000 2.425 51 E HA 0.164 4.514 4.350 0.000 0.000 0.258 51 E C -0.346 176.279 176.600 0.041 0.000 1.151 51 E CA -0.357 56.096 56.400 0.089 0.000 0.958 51 E CB 0.909 30.702 29.700 0.155 0.000 0.968 51 E HN 0.431 nan 8.360 nan 0.000 0.451 52 V N 3.521 123.459 119.914 0.041 0.000 2.637 52 V HA 0.050 4.170 4.120 0.000 0.000 0.296 52 V C -2.030 174.084 176.094 0.032 0.000 1.046 52 V CA -1.284 61.025 62.300 0.014 0.000 1.066 52 V CB 0.553 32.385 31.823 0.014 0.000 0.968 52 V HN 0.575 nan 8.190 nan 0.000 0.483 53 P HA 0.286 nan 4.420 nan 0.000 0.264 53 P C 0.213 177.583 177.300 0.117 0.000 1.193 53 P CA 0.583 63.648 63.100 -0.059 0.000 0.763 53 P CB 0.654 32.297 31.700 -0.095 0.000 0.810 54 G N 0.611 109.615 108.800 0.339 0.000 3.085 54 G HA2 0.340 4.301 3.960 0.000 0.000 0.264 54 G HA3 0.340 4.301 3.960 0.000 0.000 0.264 54 G C 0.639 175.597 174.900 0.097 0.000 1.206 54 G CA -0.181 45.008 45.100 0.148 0.000 0.809 54 G HN 0.323 nan 8.290 nan 0.000 0.592 55 S N -0.328 115.371 115.700 -0.003 0.000 2.522 55 S HA -0.074 4.396 4.470 0.000 0.000 0.227 55 S C 1.708 176.246 174.600 -0.103 0.000 0.986 55 S CA 1.349 59.528 58.200 -0.034 0.000 0.929 55 S CB 0.047 63.225 63.200 -0.036 0.000 0.769 55 S HN 0.641 nan 8.310 nan 0.000 0.529 56 Q N 1.002 120.662 119.800 -0.233 0.000 2.403 56 Q HA 0.078 4.418 4.340 0.000 0.000 0.203 56 Q C -0.675 175.029 176.000 -0.493 0.000 0.932 56 Q CA 0.507 56.078 55.803 -0.386 0.000 0.945 56 Q CB -0.641 27.784 28.738 -0.522 0.000 1.045 56 Q HN 0.743 nan 8.270 nan 0.000 0.511 57 H N 1.393 120.416 119.070 -0.079 0.000 2.511 57 H HA 0.438 4.994 4.556 0.000 0.000 0.328 57 H C 0.150 175.467 175.328 -0.018 0.000 1.044 57 H CA -0.865 55.153 56.048 -0.051 0.000 1.212 57 H CB 1.370 31.108 29.762 -0.040 0.000 1.428 57 H HN 0.230 nan 8.280 nan 0.000 0.483 58 I N -0.652 119.983 120.570 0.109 0.000 2.945 58 I HA 0.111 4.281 4.170 0.000 0.000 0.292 58 I C 0.760 176.925 176.117 0.081 0.000 1.093 58 I CA -0.450 60.896 61.300 0.076 0.000 1.336 58 I CB 0.972 39.014 38.000 0.069 0.000 1.435 58 I HN 0.556 nan 8.210 nan 0.000 0.593 59 D N 2.166 122.599 120.400 0.056 0.000 2.133 59 D HA -0.213 4.427 4.640 0.000 0.000 0.192 59 D C 2.250 178.576 176.300 0.043 0.000 1.001 59 D CA 2.370 56.396 54.000 0.044 0.000 0.844 59 D CB -0.009 40.810 40.800 0.033 0.000 0.944 59 D HN 0.840 nan 8.370 nan 0.000 0.447 60 S N 0.460 116.190 115.700 0.051 0.000 2.442 60 S HA -0.180 4.290 4.470 0.000 0.000 0.236 60 S C 1.812 176.444 174.600 0.053 0.000 1.007 60 S CA 0.738 58.968 58.200 0.049 0.000 0.965 60 S CB -0.326 62.908 63.200 0.056 0.000 0.773 60 S HN 0.326 nan 8.310 nan 0.000 0.504 61 Q N 0.546 120.387 119.800 0.069 0.000 2.297 61 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 61 Q C 1.758 177.760 176.000 0.004 0.000 0.962 61 Q CA 0.540 56.383 55.803 0.066 0.000 0.879 61 Q CB -0.007 28.811 28.738 0.134 0.000 0.947 61 Q HN 0.370 nan 8.270 nan 0.000 0.462 62 K N 1.445 121.844 120.400 -0.002 0.000 2.032 62 K HA -0.198 4.122 4.320 0.000 0.000 0.209 62 K C 1.896 178.481 176.600 -0.025 0.000 1.048 62 K CA 1.670 57.938 56.287 -0.032 0.000 0.927 62 K CB -0.355 32.138 32.500 -0.012 0.000 0.712 62 K HN 0.361 nan 8.250 nan 0.000 0.441 63 K N 0.218 120.616 120.400 -0.004 0.000 2.283 63 K HA 0.070 4.390 4.320 0.000 0.000 0.202 63 K C 2.012 178.613 176.600 0.002 0.000 1.048 63 K CA 1.203 57.490 56.287 0.000 0.000 0.948 63 K CB -0.086 32.419 32.500 0.009 0.000 0.742 63 K HN 0.010 nan 8.250 nan 0.000 0.458 64 A N 1.784 124.607 122.820 0.005 0.000 1.970 64 A HA 0.077 4.397 4.320 0.000 0.000 0.216 64 A C 2.098 179.684 177.584 0.003 0.000 1.170 64 A CA 0.548 52.593 52.037 0.012 0.000 0.645 64 A CB -0.396 18.622 19.000 0.030 0.000 0.816 64 A HN 0.265 nan 8.150 nan 0.000 0.447 65 I N -0.121 120.433 120.570 -0.026 0.000 2.226 65 I HA -0.227 3.943 4.170 0.000 0.000 0.245 65 I C 2.424 178.530 176.117 -0.019 0.000 1.100 65 I CA 1.201 62.474 61.300 -0.045 0.000 1.374 65 I CB -0.314 37.602 38.000 -0.140 0.000 1.057 65 I HN 0.276 nan 8.210 nan 0.000 0.413 66 E N 0.673 120.862 120.200 -0.018 0.000 2.038 66 E HA -0.260 4.090 4.350 0.000 0.000 0.195 66 E C 2.156 178.763 176.600 0.012 0.000 1.000 66 E CA 1.204 57.603 56.400 -0.002 0.000 0.803 66 E CB -0.479 29.219 29.700 -0.003 0.000 0.750 66 E HN 0.433 nan 8.360 nan 0.000 0.448 67 R N 0.225 120.731 120.500 0.011 0.000 2.091 67 R HA -0.168 4.172 4.340 0.000 0.000 0.238 67 R C 2.363 178.678 176.300 0.024 0.000 1.136 67 R CA 1.849 57.959 56.100 0.016 0.000 0.959 67 R CB -0.251 30.058 30.300 0.014 0.000 0.856 67 R HN 0.075 nan 8.270 nan 0.000 0.437 68 M N 1.315 120.930 119.600 0.025 0.000 2.080 68 M HA -0.168 4.312 4.480 0.000 0.000 0.260 68 M C 1.647 177.979 176.300 0.053 0.000 1.068 68 M CA 1.890 57.211 55.300 0.035 0.000 1.109 68 M CB -0.081 32.541 32.600 0.036 0.000 1.342 68 M HN 0.050 nan 8.290 nan 0.000 0.405 69 K N -0.361 120.072 120.400 0.054 0.000 2.147 69 K HA -0.148 4.172 4.320 0.000 0.000 0.205 69 K C 1.654 178.311 176.600 0.094 0.000 1.049 69 K CA 1.407 57.746 56.287 0.087 0.000 0.936 69 K CB -0.333 32.209 32.500 0.070 0.000 0.722 69 K HN 0.405 nan 8.250 nan 0.000 0.446 70 D N 0.162 120.596 120.400 0.057 0.000 2.117 70 D HA -0.101 4.539 4.640 0.000 0.000 0.198 70 D C 1.845 178.165 176.300 0.032 0.000 0.982 70 D CA 1.308 55.331 54.000 0.039 0.000 0.828 70 D CB -0.257 40.558 40.800 0.024 0.000 0.967 70 D HN 0.132 nan 8.370 nan 0.000 0.464 71 T N 1.379 115.955 114.554 0.037 0.000 2.708 71 T HA -0.061 4.289 4.350 0.000 0.000 0.266 71 T C 2.267 176.996 174.700 0.049 0.000 1.037 71 T CA 0.539 62.660 62.100 0.034 0.000 1.146 71 T CB -0.287 68.600 68.868 0.032 0.000 0.865 71 T HN 0.116 nan 8.240 nan 0.000 0.435 72 L N 0.644 121.917 121.223 0.083 0.000 2.042 72 L HA -0.102 4.238 4.340 0.000 0.000 0.210 72 L C 2.942 179.864 176.870 0.087 0.000 1.076 72 L CA 1.331 56.247 54.840 0.127 0.000 0.749 72 L CB -0.564 41.609 42.059 0.190 0.000 0.893 72 L HN 0.181 nan 8.230 nan 0.000 0.432 73 R N 0.575 121.082 120.500 0.011 0.000 2.073 73 R HA -0.209 4.131 4.340 0.000 0.000 0.234 73 R C 2.310 178.526 176.300 -0.140 0.000 1.134 73 R CA 1.855 57.797 56.100 -0.264 0.000 0.952 73 R CB -0.325 29.848 30.300 -0.211 0.000 0.850 73 R HN 0.239 nan 8.270 nan 0.000 0.433 74 I N 1.048 121.583 120.570 -0.057 0.000 2.439 74 I HA -0.160 4.010 4.170 0.000 0.000 0.251 74 I C 1.650 177.747 176.117 -0.033 0.000 1.139 74 I CA 1.612 62.886 61.300 -0.045 0.000 1.438 74 I CB -0.204 37.780 38.000 -0.027 0.000 1.085 74 I HN 0.140 nan 8.210 nan 0.000 0.427 75 T N -0.312 114.243 114.554 0.003 0.000 2.777 75 T HA -0.227 4.123 4.350 0.000 0.000 0.266 75 T C 1.719 176.425 174.700 0.010 0.000 1.040 75 T CA 1.910 64.022 62.100 0.019 0.000 1.141 75 T CB -0.588 68.316 68.868 0.060 0.000 0.868 75 T HN 0.485 nan 8.240 nan 0.000 0.444 76 Y N 2.016 122.273 120.300 -0.073 0.000 2.114 76 Y HA -0.061 4.489 4.550 -0.000 0.000 0.284 76 Y C 1.977 177.821 175.900 -0.093 0.000 1.143 76 Y CA 1.083 59.131 58.100 -0.086 0.000 1.135 76 Y CB -0.658 37.709 38.460 -0.156 0.000 0.980 76 Y HN 0.103 nan 8.280 nan 0.000 0.499 77 L N -0.234 120.815 121.223 -0.290 0.000 2.079 77 L HA -0.214 4.126 4.340 0.000 0.000 0.210 77 L C 2.334 179.047 176.870 -0.262 0.000 1.081 77 L CA 2.027 56.680 54.840 -0.312 0.000 0.752 77 L CB -1.008 40.972 42.059 -0.131 0.000 0.896 77 L HN 0.418 nan 8.230 nan 0.000 0.433 78 T N -4.524 109.923 114.554 -0.178 0.000 3.129 78 T HA 0.061 4.411 4.350 0.000 0.000 0.251 78 T C 0.698 175.322 174.700 -0.126 0.000 1.117 78 T CA 0.010 62.034 62.100 -0.126 0.000 1.034 78 T CB -0.015 68.808 68.868 -0.074 0.000 0.968 78 T HN 0.390 nan 8.240 nan 0.000 0.526 79 E N 0.517 120.613 120.200 -0.174 0.000 2.791 79 E HA -0.141 4.209 4.350 0.000 0.000 0.271 79 E C -0.776 175.798 176.600 -0.043 0.000 1.044 79 E CA 0.488 56.815 56.400 -0.123 0.000 0.814 79 E CB -2.213 27.419 29.700 -0.112 0.000 1.400 79 E HN 0.529 nan 8.360 nan 0.000 0.423 80 T N 1.347 115.884 114.554 -0.027 0.000 2.870 80 T HA 0.135 4.485 4.350 0.000 0.000 0.300 80 T C 0.414 175.137 174.700 0.039 0.000 0.989 80 T CA -0.087 62.015 62.100 0.003 0.000 1.139 80 T CB 0.754 69.622 68.868 0.000 0.000 0.920 80 T HN 0.056 nan 8.240 nan 0.000 0.537 81 K N 3.190 123.613 120.400 0.039 0.000 2.368 81 K HA 0.252 4.572 4.320 0.000 0.000 0.282 81 K C 0.060 176.693 176.600 0.056 0.000 1.035 81 K CA -0.082 56.241 56.287 0.059 0.000 0.973 81 K CB 0.576 33.097 32.500 0.035 0.000 0.957 81 K HN 0.531 nan 8.250 nan 0.000 0.474 82 I N 2.438 123.058 120.570 0.084 0.000 2.428 82 I HA -0.049 4.121 4.170 0.000 0.000 0.289 82 I C 1.080 177.182 176.117 -0.025 0.000 1.019 82 I CA 0.017 61.344 61.300 0.045 0.000 1.351 82 I CB 1.383 39.444 38.000 0.101 0.000 1.412 82 I HN 0.738 nan 8.210 nan 0.000 0.513 83 D N 4.911 125.289 120.400 -0.036 0.000 2.255 83 D HA 0.094 4.734 4.640 0.000 0.000 0.224 83 D C 0.088 176.341 176.300 -0.078 0.000 0.997 83 D CA 1.375 55.346 54.000 -0.049 0.000 0.906 83 D CB 0.527 41.307 40.800 -0.033 0.000 1.047 83 D HN 0.367 nan 8.370 nan 0.000 0.458 84 K N -0.314 120.040 120.400 -0.077 0.000 2.435 84 K HA 0.586 4.906 4.320 0.000 0.000 0.251 84 K C -1.094 175.437 176.600 -0.115 0.000 0.954 84 K CA -0.756 55.478 56.287 -0.088 0.000 0.820 84 K CB 2.693 35.155 32.500 -0.063 0.000 1.292 84 K HN 0.031 nan 8.250 nan 0.000 0.436 85 L N 1.055 122.195 121.223 -0.138 0.000 2.386 85 L HA 0.474 4.814 4.340 0.000 0.000 0.271 85 L C -0.915 175.874 176.870 -0.136 0.000 0.993 85 L CA -1.082 53.640 54.840 -0.197 0.000 0.819 85 L CB 2.084 43.893 42.059 -0.417 0.000 1.294 85 L HN 0.702 nan 8.230 nan 0.000 0.414 86 c N 4.818 123.318 118.600 -0.166 0.000 2.264 86 c HA 0.781 5.351 4.570 0.000 0.000 0.324 86 c C 0.007 173.953 174.090 -0.240 0.000 1.267 86 c CA -0.438 55.784 56.329 -0.178 0.000 1.618 86 c CB 0.034 42.412 42.510 -0.220 0.000 2.278 86 c HN 0.595 nan 8.230 nan 0.000 0.499 87 V N 4.248 124.084 119.914 -0.130 0.000 2.914 87 V HA 0.709 4.829 4.120 0.000 0.000 0.314 87 V C -0.794 175.280 176.094 -0.033 0.000 1.084 87 V CA -0.862 61.404 62.300 -0.057 0.000 0.963 87 V CB 1.738 33.676 31.823 0.192 0.000 1.025 87 V HN 0.900 nan 8.190 nan 0.000 0.432 88 W N 3.680 125.043 121.300 0.104 0.000 2.335 88 W HA 0.346 5.006 4.660 -0.000 0.000 0.306 88 W C 0.500 177.094 176.519 0.125 0.000 1.216 88 W CA -0.233 57.165 57.345 0.088 0.000 1.237 88 W CB 1.407 30.899 29.460 0.052 0.000 1.243 88 W HN 0.998 nan 8.180 nan 0.000 0.493 89 N N 1.344 120.236 118.700 0.320 0.000 2.322 89 N HA -0.149 4.591 4.740 0.000 0.000 0.194 89 N C 0.355 175.977 175.510 0.187 0.000 1.126 89 N CA 0.114 53.313 53.050 0.249 0.000 0.845 89 N CB -0.501 38.112 38.487 0.210 0.000 0.976 89 N HN 0.265 nan 8.380 nan 0.000 0.475 90 N N 0.211 119.026 118.700 0.192 0.000 2.295 90 N HA 0.052 4.792 4.740 0.000 0.000 0.221 90 N C -0.534 175.025 175.510 0.081 0.000 1.129 90 N CA 0.012 53.131 53.050 0.115 0.000 0.836 90 N CB 0.321 38.864 38.487 0.093 0.000 1.040 90 N HN -0.033 nan 8.380 nan 0.000 0.494 91 K N -0.261 120.203 120.400 0.107 0.000 2.482 91 K HA 0.462 4.782 4.320 0.000 0.000 0.257 91 K C -1.017 175.625 176.600 0.069 0.000 0.969 91 K CA -0.392 55.940 56.287 0.075 0.000 0.842 91 K CB 1.981 34.537 32.500 0.094 0.000 1.359 91 K HN -0.062 nan 8.250 nan 0.000 0.441 92 T N 2.954 117.530 114.554 0.037 0.000 2.906 92 T HA 0.411 4.761 4.350 0.000 0.000 0.302 92 T C -2.361 172.338 174.700 -0.002 0.000 1.002 92 T CA -1.233 60.875 62.100 0.013 0.000 0.988 92 T CB 1.464 70.334 68.868 0.003 0.000 0.972 92 T HN 0.240 nan 8.240 nan 0.000 0.447 93 P HA 0.227 nan 4.420 nan 0.000 0.272 93 P C 0.076 177.398 177.300 0.036 0.000 1.240 93 P CA -0.634 62.438 63.100 -0.046 0.000 0.791 93 P CB 0.455 32.100 31.700 -0.090 0.000 0.978 94 N N -0.375 118.353 118.700 0.046 0.000 2.407 94 N HA 0.098 4.838 4.740 0.000 0.000 0.250 94 N C 0.019 175.727 175.510 0.330 0.000 1.236 94 N CA 0.156 53.344 53.050 0.230 0.000 0.879 94 N CB 0.226 38.922 38.487 0.349 0.000 1.088 94 N HN 0.323 nan 8.380 nan 0.000 0.450 95 S N 2.422 118.333 115.700 0.352 0.000 2.499 95 S HA 0.311 4.781 4.470 0.000 0.000 0.279 95 S C -0.040 174.795 174.600 0.391 0.000 1.219 95 S CA -0.880 57.547 58.200 0.378 0.000 1.062 95 S CB 0.318 63.752 63.200 0.390 0.000 0.978 95 S HN 0.322 nan 8.310 nan 0.000 0.489 96 I N 4.711 125.442 120.570 0.269 0.000 2.517 96 I HA 0.191 4.361 4.170 0.000 0.000 0.285 96 I C 1.164 177.309 176.117 0.046 0.000 1.106 96 I CA -0.258 61.097 61.300 0.091 0.000 1.402 96 I CB 0.974 39.002 38.000 0.047 0.000 1.399 96 I HN 0.872 nan 8.210 nan 0.000 0.535 97 A N 5.504 128.157 122.820 -0.279 0.000 1.993 97 A HA 0.693 5.013 4.320 0.000 0.000 0.207 97 A C 0.840 178.251 177.584 -0.288 0.000 1.224 97 A CA 0.694 52.407 52.037 -0.541 0.000 0.749 97 A CB 0.307 18.510 19.000 -1.329 0.000 0.884 97 A HN 0.759 nan 8.150 nan 0.000 0.467 98 A N -1.101 121.580 122.820 -0.232 0.000 2.612 98 A HA 0.693 5.013 4.320 0.000 0.000 0.293 98 A C -1.276 176.237 177.584 -0.118 0.000 1.075 98 A CA -0.245 51.706 52.037 -0.144 0.000 0.680 98 A CB 0.713 19.626 19.000 -0.145 0.000 1.279 98 A HN 0.657 nan 8.150 nan 0.000 0.411 99 I N 0.644 121.169 120.570 -0.075 0.000 2.865 99 I HA 0.747 4.917 4.170 0.000 0.000 0.302 99 I C -0.544 175.548 176.117 -0.042 0.000 1.140 99 I CA -0.345 60.918 61.300 -0.062 0.000 1.021 99 I CB 2.361 40.343 38.000 -0.030 0.000 1.233 99 I HN 1.051 nan 8.210 nan 0.000 0.427 100 S N 6.681 122.357 115.700 -0.040 0.000 2.549 100 S HA 0.806 5.276 4.470 0.000 0.000 0.280 100 S C -1.072 173.516 174.600 -0.019 0.000 1.109 100 S CA -0.812 57.371 58.200 -0.027 0.000 0.905 100 S CB 2.144 65.325 63.200 -0.032 0.000 1.081 100 S HN 0.639 nan 8.310 nan 0.000 0.477 101 M N 1.699 121.293 119.600 -0.010 0.000 2.550 101 M HA 0.581 5.061 4.480 0.000 0.000 0.292 101 M C -1.087 175.210 176.300 -0.006 0.000 1.221 101 M CA -0.477 54.821 55.300 -0.004 0.000 0.873 101 M CB 2.898 35.501 32.600 0.005 0.000 1.727 101 M HN 0.696 nan 8.290 nan 0.000 0.459 102 K N 1.646 122.044 120.400 -0.005 0.000 2.469 102 K HA 0.639 4.959 4.320 0.000 0.000 0.254 102 K C -1.033 175.565 176.600 -0.003 0.000 0.939 102 K CA -0.988 55.296 56.287 -0.005 0.000 0.812 102 K CB 1.960 34.455 32.500 -0.008 0.000 1.301 102 K HN 0.837 nan 8.250 nan 0.000 0.433 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667