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 1md2_1_F DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLXA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLCVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.702 174.700 0.003 0.000 1.109 1 T CA 0.000 62.103 62.100 0.006 0.000 1.349 1 T CB 0.000 68.874 68.868 0.011 0.000 0.612 2 P HA 0.353 nan 4.420 nan 0.000 0.272 2 P C 0.282 177.583 177.300 0.002 0.000 1.223 2 P CA -0.267 62.836 63.100 0.004 0.000 0.784 2 P CB 0.599 32.307 31.700 0.014 0.000 0.923 3 Q N 0.621 120.420 119.800 -0.003 0.000 2.402 3 Q HA 0.067 4.407 4.340 0.000 0.000 0.206 3 Q C 0.107 176.104 176.000 -0.006 0.000 0.919 3 Q CA 0.671 56.471 55.803 -0.004 0.000 0.923 3 Q CB 0.011 28.745 28.738 -0.006 0.000 1.048 3 Q HN 0.725 nan 8.270 nan 0.000 0.515 4 N N -1.927 116.768 118.700 -0.008 0.000 2.927 4 N HA 0.151 4.891 4.740 0.000 0.000 0.248 4 N C -0.024 175.475 175.510 -0.017 0.000 1.443 4 N CA -0.629 52.413 53.050 -0.013 0.000 0.870 4 N CB 0.219 38.696 38.487 -0.016 0.000 1.444 4 N HN -0.121 nan 8.380 nan 0.000 0.519 5 I N -0.456 120.098 120.570 -0.027 0.000 2.493 5 I HA -0.179 3.991 4.170 0.000 0.000 0.254 5 I C 0.946 177.036 176.117 -0.045 0.000 1.160 5 I CA 1.386 62.662 61.300 -0.040 0.000 1.445 5 I CB -0.075 37.893 38.000 -0.054 0.000 1.086 5 I HN 0.717 nan 8.210 nan 0.000 0.433 6 T N 0.596 115.126 114.554 -0.039 0.000 2.737 6 T HA -0.158 4.192 4.350 0.000 0.000 0.265 6 T C 1.418 176.100 174.700 -0.029 0.000 1.038 6 T CA 1.678 63.754 62.100 -0.040 0.000 1.144 6 T CB -0.262 68.584 68.868 -0.036 0.000 0.866 6 T HN 0.384 nan 8.240 nan 0.000 0.434 7 D N 0.814 121.201 120.400 -0.021 0.000 2.144 7 D HA 0.066 4.706 4.640 0.000 0.000 0.200 7 D C 1.201 177.500 176.300 -0.001 0.000 0.978 7 D CA 0.226 54.217 54.000 -0.015 0.000 0.833 7 D CB -0.500 40.291 40.800 -0.014 0.000 0.961 7 D HN 0.311 nan 8.370 nan 0.000 0.470 11 E N -0.855 119.299 120.200 -0.075 0.000 2.427 11 E HA 0.072 4.422 4.350 0.000 0.000 0.196 11 E C -0.617 175.675 176.600 -0.513 0.000 1.028 11 E CA 0.605 56.835 56.400 -0.283 0.000 0.864 11 E CB 0.079 29.562 29.700 -0.361 0.000 0.813 11 E HN 0.703 nan 8.360 nan 0.000 0.514 12 Y N -0.362 119.861 120.300 -0.128 0.000 2.468 12 Y HA 0.271 4.821 4.550 0.000 0.000 0.342 12 Y C 0.183 176.025 175.900 -0.096 0.000 1.021 12 Y CA -0.975 57.063 58.100 -0.104 0.000 1.079 12 Y CB 1.068 39.537 38.460 0.015 0.000 1.226 12 Y HN -0.085 nan 8.280 nan 0.000 0.460 13 H N 0.488 119.705 119.070 0.245 0.000 2.607 13 H HA 0.178 4.734 4.556 0.000 0.000 0.367 13 H C -0.122 175.356 175.328 0.249 0.000 1.181 13 H CA 0.154 56.310 56.048 0.181 0.000 1.402 13 H CB 0.228 30.075 29.762 0.142 0.000 1.474 13 H HN 0.697 nan 8.280 nan 0.000 0.596 14 N N -0.534 118.347 118.700 0.301 0.000 2.754 14 N HA -0.193 4.547 4.740 0.000 0.000 0.248 14 N C -0.974 174.656 175.510 0.200 0.000 1.093 14 N CA 0.636 53.831 53.050 0.240 0.000 0.699 14 N CB -0.868 37.789 38.487 0.284 0.000 1.016 14 N HN 0.724 nan 8.380 nan 0.000 0.552 15 T N -2.400 112.196 114.554 0.070 0.000 2.916 15 T HA 0.668 5.018 4.350 0.000 0.000 0.292 15 T C -0.511 174.135 174.700 -0.090 0.000 1.064 15 T CA -0.867 61.175 62.100 -0.097 0.000 1.011 15 T CB 2.786 71.514 68.868 -0.233 0.000 1.152 15 T HN 0.307 nan 8.240 nan 0.000 0.510 16 Q N 0.565 120.285 119.800 -0.134 0.000 2.511 16 Q HA 0.650 4.990 4.340 0.000 0.000 0.289 16 Q C -1.573 174.331 176.000 -0.159 0.000 1.021 16 Q CA -1.246 54.474 55.803 -0.138 0.000 0.785 16 Q CB 1.544 30.184 28.738 -0.163 0.000 1.472 16 Q HN 0.562 nan 8.270 nan 0.000 0.411 17 I N 1.940 122.411 120.570 -0.165 0.000 2.396 17 I HA 0.315 4.485 4.170 0.000 0.000 0.292 17 I C -0.618 175.360 176.117 -0.232 0.000 0.999 17 I CA -0.414 60.798 61.300 -0.147 0.000 1.310 17 I CB 0.876 38.813 38.000 -0.106 0.000 1.404 17 I HN 0.717 nan 8.210 nan 0.000 0.496 18 H N 2.813 121.842 119.070 -0.068 0.000 2.505 18 H HA 0.379 4.935 4.556 0.000 0.000 0.338 18 H C -0.394 174.862 175.328 -0.120 0.000 1.057 18 H CA -0.313 55.703 56.048 -0.052 0.000 1.202 18 H CB 1.413 31.160 29.762 -0.026 0.000 1.466 18 H HN 0.393 nan 8.280 nan 0.000 0.499 19 T N 5.393 119.951 114.554 0.006 0.000 2.743 19 T HA 0.132 4.482 4.350 0.000 0.000 0.292 19 T C 0.717 175.372 174.700 -0.075 0.000 0.972 19 T CA -0.593 61.479 62.100 -0.047 0.000 0.967 19 T CB 0.691 69.538 68.868 -0.036 0.000 0.926 19 T HN 0.306 nan 8.240 nan 0.000 0.459 20 L N 2.110 123.237 121.223 -0.160 0.000 2.349 20 L HA 0.286 4.626 4.340 0.000 0.000 0.200 20 L C 1.079 177.881 176.870 -0.113 0.000 1.064 20 L CA 0.631 55.328 54.840 -0.239 0.000 0.821 20 L CB -1.093 40.596 42.059 -0.617 0.000 1.027 20 L HN 0.660 nan 8.230 nan 0.000 0.476 21 N N 2.245 120.902 118.700 -0.071 0.000 2.686 21 N HA -0.216 4.524 4.740 0.000 0.000 0.261 21 N C -0.393 175.138 175.510 0.034 0.000 1.001 21 N CA 1.023 54.067 53.050 -0.010 0.000 0.764 21 N CB -0.770 37.713 38.487 -0.007 0.000 0.898 21 N HN 0.465 nan 8.380 nan 0.000 0.544 22 D N -0.542 119.908 120.400 0.084 0.000 2.623 22 D HA 0.242 4.882 4.640 0.000 0.000 0.241 22 D C -0.704 175.782 176.300 0.310 0.000 1.241 22 D CA -0.669 53.443 54.000 0.185 0.000 0.788 22 D CB 1.088 42.029 40.800 0.235 0.000 1.413 22 D HN 0.209 nan 8.370 nan 0.000 0.429 23 K N 0.998 121.552 120.400 0.257 0.000 2.138 23 K HA 0.470 4.790 4.320 0.000 0.000 0.251 23 K C 0.118 176.870 176.600 0.253 0.000 1.015 23 K CA -0.587 55.833 56.287 0.221 0.000 0.917 23 K CB 0.774 33.335 32.500 0.102 0.000 1.021 23 K HN 0.369 nan 8.250 nan 0.000 0.485 24 I N 2.305 122.931 120.570 0.093 0.000 2.533 24 I HA -0.033 4.137 4.170 0.000 0.000 0.284 24 I C 0.808 176.980 176.117 0.090 0.000 1.109 24 I CA -0.212 60.986 61.300 -0.171 0.000 1.412 24 I CB 0.289 38.271 38.000 -0.030 0.000 1.396 24 I HN 0.682 nan 8.210 nan 0.000 0.543 25 F N 5.477 125.347 119.950 -0.134 0.000 2.270 25 F HA 0.001 4.528 4.527 0.000 0.000 0.295 25 F C 1.236 177.099 175.800 0.105 0.000 1.087 25 F CA 0.497 58.520 58.000 0.038 0.000 1.365 25 F CB 0.329 39.331 39.000 0.003 0.000 1.056 25 F HN 0.517 nan 8.300 nan 0.000 0.506 26 S N -1.405 114.280 115.700 -0.025 0.000 2.564 26 S HA 0.427 4.898 4.470 0.000 0.000 0.274 26 S C -1.607 172.790 174.600 -0.339 0.000 1.124 26 S CA -0.602 57.445 58.200 -0.255 0.000 0.869 26 S CB 1.696 64.828 63.200 -0.113 0.000 1.105 26 S HN 0.212 nan 8.310 nan 0.000 0.472 27 Y N 1.094 120.961 120.300 -0.722 0.000 2.361 27 Y HA 0.649 5.200 4.550 0.000 0.000 0.337 27 Y C -0.933 174.761 175.900 -0.344 0.000 0.965 27 Y CA -0.109 57.662 58.100 -0.548 0.000 1.091 27 Y CB 2.159 40.176 38.460 -0.738 0.000 1.182 27 Y HN 0.889 nan 8.280 nan 0.000 0.450 28 T N 6.453 120.525 114.554 -0.803 0.000 2.861 28 T HA 0.428 4.778 4.350 0.000 0.000 0.287 28 T C -1.423 172.861 174.700 -0.693 0.000 1.003 28 T CA -0.863 60.910 62.100 -0.546 0.000 0.977 28 T CB 1.433 70.118 68.868 -0.305 0.000 0.996 28 T HN 0.719 nan 8.240 nan 0.000 0.448 29 E N 0.817 120.788 120.200 -0.381 0.000 2.356 29 E HA 0.703 5.053 4.350 0.000 0.000 0.275 29 E C -1.378 175.160 176.600 -0.103 0.000 0.904 29 E CA -0.879 55.380 56.400 -0.235 0.000 0.757 29 E CB 2.074 31.713 29.700 -0.101 0.000 1.232 29 E HN 0.421 nan 8.360 nan 0.000 0.442 30 S N 2.077 117.734 115.700 -0.071 0.000 2.536 30 S HA 0.412 4.882 4.470 0.000 0.000 0.287 30 S C -0.158 174.430 174.600 -0.019 0.000 1.101 30 S CA -0.813 57.361 58.200 -0.042 0.000 0.950 30 S CB 1.000 64.172 63.200 -0.046 0.000 1.056 30 S HN 0.641 nan 8.310 nan 0.000 0.481 31 L N 2.668 123.885 121.223 -0.011 0.000 2.808 31 L HA 0.741 5.081 4.340 0.000 0.000 0.246 31 L C 0.679 177.546 176.870 -0.005 0.000 1.153 31 L CA -0.313 54.525 54.840 -0.004 0.000 0.956 31 L CB -0.299 41.761 42.059 0.001 0.000 1.270 31 L HN 0.549 nan 8.230 nan 0.000 0.528 32 A N 0.883 123.697 122.820 -0.009 0.000 2.462 32 A HA 0.560 4.880 4.320 0.000 0.000 0.243 32 A C 0.976 178.557 177.584 -0.005 0.000 1.076 32 A CA 0.236 52.268 52.037 -0.008 0.000 0.773 32 A CB -0.300 18.693 19.000 -0.012 0.000 1.010 32 A HN 0.441 nan 8.150 nan 0.000 0.493 33 G N 1.047 109.845 108.800 -0.003 0.000 2.340 33 G HA2 0.399 4.359 3.960 0.000 0.000 0.245 33 G HA3 0.399 4.359 3.960 0.000 0.000 0.245 33 G C 0.472 175.372 174.900 -0.001 0.000 1.294 33 G CA 0.059 45.158 45.100 -0.001 0.000 0.896 33 G HN 0.911 nan 8.290 nan 0.000 0.522 34 K N 0.387 120.788 120.400 0.001 0.000 3.500 34 K HA -0.136 4.184 4.320 0.000 0.000 0.313 34 K C 0.752 177.354 176.600 0.002 0.000 1.338 34 K CA 1.092 57.381 56.287 0.003 0.000 0.963 34 K CB -0.971 31.530 32.500 0.001 0.000 1.267 34 K HN 0.622 nan 8.250 nan 0.000 0.448 35 R N 0.720 121.219 120.500 -0.001 0.000 2.688 35 R HA 0.120 4.461 4.340 0.000 0.000 0.396 35 R C -0.759 175.536 176.300 -0.008 0.000 1.081 35 R CA -0.265 55.832 56.100 -0.005 0.000 1.093 35 R CB 0.499 30.793 30.300 -0.011 0.000 1.338 35 R HN 0.120 nan 8.270 nan 0.000 0.613 36 E N 2.468 122.668 120.200 -0.001 0.000 1.814 36 E HA 0.172 4.522 4.350 0.000 0.000 0.264 36 E C 0.611 177.210 176.600 -0.001 0.000 1.179 36 E CA 0.157 56.556 56.400 -0.002 0.000 0.972 36 E CB 0.245 29.946 29.700 0.003 0.000 1.077 36 E HN 0.300 nan 8.360 nan 0.000 0.417 37 M N -0.729 118.863 119.600 -0.013 0.000 2.755 37 M HA 0.874 5.354 4.480 0.000 0.000 0.273 37 M C -1.504 174.764 176.300 -0.054 0.000 1.278 37 M CA -1.299 53.992 55.300 -0.015 0.000 0.819 37 M CB 1.903 34.498 32.600 -0.009 0.000 1.694 37 M HN 0.134 nan 8.290 nan 0.000 0.460 38 A N 1.355 124.139 122.820 -0.061 0.000 2.401 38 A HA 0.927 5.247 4.320 0.000 0.000 0.310 38 A C -1.343 176.162 177.584 -0.130 0.000 1.075 38 A CA -0.796 51.141 52.037 -0.166 0.000 0.746 38 A CB 1.462 20.385 19.000 -0.128 0.000 1.277 38 A HN 0.830 nan 8.150 nan 0.000 0.425 39 I N 2.393 122.824 120.570 -0.233 0.000 2.533 39 I HA 0.499 4.669 4.170 0.000 0.000 0.290 39 I C -0.575 175.444 176.117 -0.164 0.000 1.056 39 I CA -0.537 60.684 61.300 -0.132 0.000 1.057 39 I CB 1.943 39.872 38.000 -0.119 0.000 1.240 39 I HN 0.723 nan 8.210 nan 0.000 0.423 40 I N 2.157 122.713 120.570 -0.023 0.000 2.740 40 I HA 0.855 5.025 4.170 0.000 0.000 0.303 40 I C -0.291 175.827 176.117 0.001 0.000 1.044 40 I CA -0.390 60.894 61.300 -0.025 0.000 1.064 40 I CB 2.372 40.397 38.000 0.041 0.000 1.249 40 I HN 0.603 nan 8.210 nan 0.000 0.433 41 T N 0.525 115.030 114.554 -0.082 0.000 2.906 41 T HA 0.694 5.044 4.350 0.000 0.000 0.295 41 T C -0.920 173.675 174.700 -0.176 0.000 1.075 41 T CA -0.536 61.556 62.100 -0.013 0.000 1.005 41 T CB 1.657 70.560 68.868 0.059 0.000 1.136 41 T HN 0.451 nan 8.240 nan 0.000 0.498 42 F N 0.887 120.937 119.950 0.167 0.000 2.523 42 F HA 0.509 5.036 4.527 0.000 0.000 0.329 42 F C 1.800 177.596 175.800 -0.008 0.000 1.061 42 F CA -1.323 56.773 58.000 0.160 0.000 0.967 42 F CB 2.017 41.106 39.000 0.149 0.000 1.218 42 F HN 0.831 nan 8.300 nan 0.000 0.480 43 K N -0.055 120.412 120.400 0.111 0.000 2.360 43 K HA -0.167 4.154 4.320 0.000 0.000 0.201 43 K C 0.775 177.287 176.600 -0.148 0.000 1.046 43 K CA 1.694 57.830 56.287 -0.253 0.000 0.945 43 K CB -0.396 32.036 32.500 -0.113 0.000 0.750 43 K HN 0.621 nan 8.250 nan 0.000 0.464 44 N N 0.480 119.181 118.700 0.002 0.000 2.461 44 N HA 0.013 4.753 4.740 0.000 0.000 0.188 44 N C 1.081 176.570 175.510 -0.036 0.000 1.134 44 N CA 0.865 53.907 53.050 -0.014 0.000 0.878 44 N CB 0.351 38.852 38.487 0.024 0.000 0.972 44 N HN 0.483 nan 8.380 nan 0.000 0.456 45 G N -1.361 107.408 108.800 -0.052 0.000 2.175 45 G HA2 -0.203 3.757 3.960 0.000 0.000 0.244 45 G HA3 -0.203 3.757 3.960 0.000 0.000 0.244 45 G C 0.240 175.094 174.900 -0.077 0.000 0.982 45 G CA 0.111 45.167 45.100 -0.075 0.000 0.641 45 G HN 0.814 nan 8.290 nan 0.000 0.527 46 A N 0.323 123.127 122.820 -0.026 0.000 2.511 46 A HA 0.600 4.920 4.320 0.000 0.000 0.242 46 A C 0.575 178.008 177.584 -0.251 0.000 1.069 46 A CA 1.522 53.452 52.037 -0.179 0.000 0.763 46 A CB 0.304 19.278 19.000 -0.044 0.000 1.001 46 A HN 0.855 nan 8.150 nan 0.000 0.498 47 T N 2.691 116.855 114.554 -0.650 0.000 2.841 47 T HA 0.636 4.986 4.350 0.000 0.000 0.285 47 T C -0.984 173.209 174.700 -0.845 0.000 0.991 47 T CA 0.050 61.849 62.100 -0.502 0.000 0.966 47 T CB 0.431 69.128 68.868 -0.285 0.000 0.962 47 T HN 0.384 nan 8.240 nan 0.000 0.438 48 F N 1.739 121.714 119.950 0.043 0.000 2.577 48 F HA 0.584 5.111 4.527 0.000 0.000 0.318 48 F C 0.213 176.047 175.800 0.057 0.000 1.065 48 F CA -1.121 56.919 58.000 0.067 0.000 0.929 48 F CB 1.975 41.045 39.000 0.117 0.000 1.237 48 F HN 0.468 nan 8.300 nan 0.000 0.468 49 Q N 0.090 120.046 119.800 0.259 0.000 2.399 49 Q HA 0.809 5.150 4.340 0.000 0.000 0.276 49 Q C -1.847 174.265 176.000 0.186 0.000 1.098 49 Q CA -1.160 54.740 55.803 0.162 0.000 0.827 49 Q CB 2.471 31.279 28.738 0.116 0.000 1.386 49 Q HN 0.418 nan 8.270 nan 0.000 0.443 50 V N 2.205 122.193 119.914 0.125 0.000 2.333 50 V HA 0.162 4.282 4.120 0.000 0.000 0.274 50 V C -0.011 176.142 176.094 0.098 0.000 1.028 50 V CA -0.499 61.874 62.300 0.121 0.000 0.851 50 V CB 0.684 32.560 31.823 0.088 0.000 1.000 50 V HN 0.764 nan 8.190 nan 0.000 0.456 51 E N 2.633 122.915 120.200 0.135 0.000 2.436 51 E HA 0.115 4.465 4.350 0.000 0.000 0.262 51 E C -0.272 176.383 176.600 0.092 0.000 1.063 51 E CA -0.330 56.148 56.400 0.129 0.000 0.944 51 E CB 0.943 30.757 29.700 0.191 0.000 0.950 51 E HN 0.471 nan 8.360 nan 0.000 0.444 52 V N 4.599 124.561 119.914 0.081 0.000 2.557 52 V HA -0.012 4.108 4.120 0.000 0.000 0.301 52 V C -1.991 174.170 176.094 0.110 0.000 1.026 52 V CA -1.041 61.296 62.300 0.062 0.000 1.137 52 V CB -0.025 31.825 31.823 0.045 0.000 0.917 52 V HN 0.602 nan 8.190 nan 0.000 0.484 53 P HA 0.267 nan 4.420 nan 0.000 0.263 53 P C 0.272 177.697 177.300 0.208 0.000 1.195 53 P CA 0.635 63.798 63.100 0.105 0.000 0.762 53 P CB 0.558 32.255 31.700 -0.005 0.000 0.799 54 G N 0.716 109.751 108.800 0.392 0.000 2.975 54 G HA2 0.296 4.256 3.960 0.000 0.000 0.291 54 G HA3 0.296 4.256 3.960 0.000 0.000 0.291 54 G C 0.623 175.532 174.900 0.016 0.000 1.334 54 G CA -0.416 44.746 45.100 0.103 0.000 0.843 54 G HN 0.220 nan 8.290 nan 0.000 0.548 55 S N 0.364 116.031 115.700 -0.054 0.000 2.474 55 S HA -0.106 4.364 4.470 0.000 0.000 0.235 55 S C 2.303 176.824 174.600 -0.132 0.000 0.997 55 S CA 1.514 59.675 58.200 -0.065 0.000 0.949 55 S CB -0.064 63.104 63.200 -0.054 0.000 0.766 55 S HN 0.652 nan 8.310 nan 0.000 0.517 56 Q N 1.072 120.706 119.800 -0.276 0.000 2.436 56 Q HA -0.018 4.323 4.340 0.000 0.000 0.209 56 Q C -0.427 175.333 176.000 -0.400 0.000 0.965 56 Q CA 0.908 56.486 55.803 -0.376 0.000 0.910 56 Q CB -0.589 27.823 28.738 -0.542 0.000 0.980 56 Q HN 0.621 nan 8.270 nan 0.000 0.491 57 H N 1.192 120.215 119.070 -0.078 0.000 2.458 57 H HA 0.461 5.017 4.556 0.000 0.000 0.330 57 H C 0.278 175.595 175.328 -0.018 0.000 1.111 57 H CA -0.906 55.110 56.048 -0.054 0.000 1.245 57 H CB 1.421 31.158 29.762 -0.042 0.000 1.456 57 H HN 0.232 nan 8.280 nan 0.000 0.488 58 I N -0.860 119.787 120.570 0.129 0.000 2.886 58 I HA 0.167 4.338 4.170 0.000 0.000 0.299 58 I C 0.987 177.151 176.117 0.079 0.000 1.044 58 I CA -0.446 60.905 61.300 0.085 0.000 1.310 58 I CB 1.054 39.100 38.000 0.076 0.000 1.441 58 I HN 0.607 nan 8.210 nan 0.000 0.578 59 D N 1.786 122.219 120.400 0.055 0.000 2.158 59 D HA -0.238 4.402 4.640 0.000 0.000 0.197 59 D C 2.085 178.408 176.300 0.038 0.000 0.995 59 D CA 2.222 56.247 54.000 0.042 0.000 0.846 59 D CB 0.170 40.989 40.800 0.032 0.000 0.941 59 D HN 0.785 nan 8.370 nan 0.000 0.456 60 S N -0.684 115.042 115.700 0.044 0.000 2.419 60 S HA -0.234 4.236 4.470 0.000 0.000 0.235 60 S C 1.870 176.494 174.600 0.040 0.000 1.019 60 S CA 0.836 59.061 58.200 0.042 0.000 0.982 60 S CB -0.479 62.751 63.200 0.050 0.000 0.789 60 S HN 0.419 nan 8.310 nan 0.000 0.490 61 Q N 0.515 120.343 119.800 0.048 0.000 2.311 61 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 61 Q C 1.815 177.797 176.000 -0.030 0.000 0.954 61 Q CA 0.550 56.370 55.803 0.028 0.000 0.885 61 Q CB -0.031 28.744 28.738 0.062 0.000 0.963 61 Q HN 0.392 nan 8.270 nan 0.000 0.471 62 K N 1.383 121.771 120.400 -0.020 0.000 2.009 62 K HA -0.146 4.174 4.320 0.000 0.000 0.210 62 K C 1.776 178.357 176.600 -0.031 0.000 1.049 62 K CA 1.383 57.646 56.287 -0.040 0.000 0.929 62 K CB -0.215 32.278 32.500 -0.013 0.000 0.714 62 K HN 0.153 nan 8.250 nan 0.000 0.440 63 K N 0.406 120.800 120.400 -0.009 0.000 2.148 63 K HA -0.022 4.298 4.320 0.000 0.000 0.204 63 K C 2.088 178.686 176.600 -0.004 0.000 1.050 63 K CA 1.036 57.321 56.287 -0.003 0.000 0.942 63 K CB -0.074 32.429 32.500 0.005 0.000 0.724 63 K HN 0.145 nan 8.250 nan 0.000 0.446 64 A N 1.043 123.861 122.820 -0.004 0.000 1.968 64 A HA -0.070 4.251 4.320 0.000 0.000 0.217 64 A C 2.012 179.593 177.584 -0.006 0.000 1.169 64 A CA 0.935 52.974 52.037 0.003 0.000 0.638 64 A CB -0.384 18.626 19.000 0.017 0.000 0.812 64 A HN 0.145 nan 8.150 nan 0.000 0.446 65 I N -0.161 120.386 120.570 -0.039 0.000 2.226 65 I HA -0.215 3.955 4.170 0.000 0.000 0.245 65 I C 2.367 178.475 176.117 -0.015 0.000 1.100 65 I CA 1.177 62.446 61.300 -0.051 0.000 1.374 65 I CB -0.254 37.659 38.000 -0.146 0.000 1.057 65 I HN 0.263 nan 8.210 nan 0.000 0.413 66 E N 0.561 120.753 120.200 -0.014 0.000 2.077 66 E HA -0.249 4.101 4.350 0.000 0.000 0.193 66 E C 2.149 178.759 176.600 0.016 0.000 0.989 66 E CA 1.030 57.432 56.400 0.005 0.000 0.800 66 E CB -0.454 29.247 29.700 0.002 0.000 0.746 66 E HN 0.443 nan 8.360 nan 0.000 0.452 67 R N 0.245 120.752 120.500 0.012 0.000 2.081 67 R HA -0.139 4.201 4.340 0.000 0.000 0.235 67 R C 2.326 178.641 176.300 0.025 0.000 1.131 67 R CA 1.621 57.730 56.100 0.016 0.000 0.960 67 R CB -0.196 30.111 30.300 0.012 0.000 0.856 67 R HN 0.074 nan 8.270 nan 0.000 0.436 68 M N 1.254 120.872 119.600 0.030 0.000 2.108 68 M HA -0.147 4.333 4.480 0.000 0.000 0.261 68 M C 1.671 178.014 176.300 0.072 0.000 1.066 68 M CA 1.862 57.189 55.300 0.046 0.000 1.107 68 M CB -0.026 32.604 32.600 0.050 0.000 1.356 68 M HN 0.012 nan 8.290 nan 0.000 0.406 69 K N -0.162 120.285 120.400 0.078 0.000 2.097 69 K HA -0.164 4.156 4.320 0.000 0.000 0.206 69 K C 1.616 178.278 176.600 0.103 0.000 1.049 69 K CA 1.520 57.885 56.287 0.130 0.000 0.933 69 K CB -0.393 32.179 32.500 0.119 0.000 0.717 69 K HN 0.397 nan 8.250 nan 0.000 0.442 70 D N 0.194 120.624 120.400 0.049 0.000 2.104 70 D HA -0.132 4.508 4.640 0.000 0.000 0.194 70 D C 1.881 178.178 176.300 -0.006 0.000 0.994 70 D CA 1.420 55.427 54.000 0.012 0.000 0.830 70 D CB -0.505 40.300 40.800 0.008 0.000 0.959 70 D HN 0.132 nan 8.370 nan 0.000 0.452 71 T N 1.204 115.767 114.554 0.016 0.000 2.746 71 T HA -0.073 4.277 4.350 0.000 0.000 0.267 71 T C 2.229 176.939 174.700 0.018 0.000 1.039 71 T CA 0.611 62.719 62.100 0.014 0.000 1.142 71 T CB -0.294 68.589 68.868 0.026 0.000 0.866 71 T HN 0.121 nan 8.240 nan 0.000 0.444 72 L N 0.500 121.756 121.223 0.056 0.000 2.046 72 L HA -0.068 4.272 4.340 0.000 0.000 0.208 72 L C 2.851 179.680 176.870 -0.069 0.000 1.077 72 L CA 1.311 56.208 54.840 0.095 0.000 0.747 72 L CB -0.552 41.653 42.059 0.244 0.000 0.896 72 L HN 0.180 nan 8.230 nan 0.000 0.432 73 R N 0.596 120.929 120.500 -0.279 0.000 2.080 73 R HA -0.230 4.110 4.340 0.000 0.000 0.236 73 R C 2.329 178.475 176.300 -0.257 0.000 1.137 73 R CA 1.997 57.720 56.100 -0.630 0.000 0.943 73 R CB -0.346 29.620 30.300 -0.558 0.000 0.846 73 R HN 0.196 nan 8.270 nan 0.000 0.431 74 I N 1.009 121.498 120.570 -0.135 0.000 2.394 74 I HA -0.114 4.056 4.170 0.000 0.000 0.251 74 I C 2.115 178.198 176.117 -0.057 0.000 1.136 74 I CA 1.447 62.698 61.300 -0.081 0.000 1.425 74 I CB -0.252 37.715 38.000 -0.055 0.000 1.079 74 I HN 0.332 nan 8.210 nan 0.000 0.425 75 A N -0.271 122.533 122.820 -0.026 0.000 1.877 75 A HA -0.303 4.017 4.320 0.000 0.000 0.216 75 A C 2.383 179.962 177.584 -0.007 0.000 1.186 75 A CA 2.048 54.085 52.037 0.001 0.000 0.620 75 A CB -1.374 17.655 19.000 0.047 0.000 0.822 75 A HN 0.600 nan 8.150 nan 0.000 0.443 76 Y N 0.592 120.833 120.300 -0.099 0.000 2.128 76 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 76 Y C 1.899 177.740 175.900 -0.099 0.000 1.154 76 Y CA 1.981 60.021 58.100 -0.099 0.000 1.149 76 Y CB -0.379 37.999 38.460 -0.136 0.000 0.976 76 Y HN 0.203 nan 8.280 nan 0.000 0.505 77 L N -0.322 120.756 121.223 -0.242 0.000 2.201 77 L HA -0.138 4.202 4.340 0.000 0.000 0.212 77 L C 2.187 178.914 176.870 -0.239 0.000 1.105 77 L CA 1.700 56.370 54.840 -0.283 0.000 0.775 77 L CB -0.751 41.240 42.059 -0.112 0.000 0.913 77 L HN 0.401 nan 8.230 nan 0.000 0.440 78 T N -4.719 109.732 114.554 -0.171 0.000 3.086 78 T HA 0.079 4.429 4.350 0.000 0.000 0.250 78 T C 0.651 175.279 174.700 -0.121 0.000 1.074 78 T CA -0.215 61.811 62.100 -0.122 0.000 0.988 78 T CB 0.013 68.837 68.868 -0.073 0.000 0.988 78 T HN 0.356 nan 8.240 nan 0.000 0.530 79 E N 0.359 120.456 120.200 -0.173 0.000 2.637 79 E HA -0.174 4.176 4.350 0.000 0.000 0.265 79 E C 0.249 176.822 176.600 -0.044 0.000 1.073 79 E CA 0.101 56.424 56.400 -0.128 0.000 0.778 79 E CB -2.091 27.538 29.700 -0.117 0.000 1.362 79 E HN 0.848 nan 8.360 nan 0.000 0.413 80 A N 1.474 124.278 122.820 -0.026 0.000 2.477 80 A HA 0.178 4.499 4.320 0.000 0.000 0.246 80 A C 0.481 178.095 177.584 0.051 0.000 1.078 80 A CA 0.229 52.271 52.037 0.009 0.000 0.770 80 A CB 0.436 19.442 19.000 0.010 0.000 1.011 80 A HN 0.233 nan 8.150 nan 0.000 0.494 81 K N 2.530 122.961 120.400 0.052 0.000 2.379 81 K HA 0.343 4.663 4.320 0.000 0.000 0.284 81 K C -0.714 175.939 176.600 0.088 0.000 1.044 81 K CA -0.259 56.077 56.287 0.081 0.000 0.974 81 K CB 0.373 32.906 32.500 0.054 0.000 0.962 81 K HN 0.429 nan 8.250 nan 0.000 0.474 82 V N 5.098 125.099 119.914 0.143 0.000 2.461 82 V HA 0.013 4.133 4.120 0.000 0.000 0.275 82 V C 1.312 177.422 176.094 0.027 0.000 1.047 82 V CA -0.102 62.266 62.300 0.114 0.000 0.955 82 V CB 1.135 33.099 31.823 0.235 0.000 0.988 82 V HN 0.977 nan 8.190 nan 0.000 0.471 83 E N 4.662 124.860 120.200 -0.003 0.000 2.022 83 E HA 0.048 4.398 4.350 0.000 0.000 0.190 83 E C 0.311 176.870 176.600 -0.069 0.000 0.973 83 E CA 0.766 57.148 56.400 -0.029 0.000 0.816 83 E CB 0.397 30.084 29.700 -0.020 0.000 0.781 83 E HN 0.650 nan 8.360 nan 0.000 0.456 84 K N 0.018 120.374 120.400 -0.073 0.000 2.435 84 K HA 0.508 4.829 4.320 0.000 0.000 0.251 84 K C -1.160 175.365 176.600 -0.126 0.000 0.954 84 K CA -0.598 55.630 56.287 -0.099 0.000 0.820 84 K CB 2.294 34.749 32.500 -0.075 0.000 1.292 84 K HN 0.040 nan 8.250 nan 0.000 0.436 85 L N 1.160 122.283 121.223 -0.168 0.000 2.365 85 L HA 0.473 4.813 4.340 0.000 0.000 0.273 85 L C -0.761 176.019 176.870 -0.149 0.000 1.000 85 L CA -1.036 53.678 54.840 -0.209 0.000 0.819 85 L CB 1.917 43.713 42.059 -0.437 0.000 1.284 85 L HN 0.676 nan 8.230 nan 0.000 0.418 86 C N 5.128 124.325 119.300 -0.171 0.000 2.285 86 C HA 0.776 5.236 4.460 0.000 0.000 0.335 86 C C 0.135 174.965 174.990 -0.267 0.000 1.267 86 C CA -0.429 58.463 59.018 -0.211 0.000 1.762 86 C CB -0.089 27.495 27.740 -0.260 0.000 2.365 86 C HN 0.619 nan 8.230 nan 0.000 0.527 87 V N 4.290 124.083 119.914 -0.202 0.000 3.001 87 V HA 0.702 4.822 4.120 0.000 0.000 0.314 87 V C -0.784 175.162 176.094 -0.246 0.000 1.099 87 V CA -0.933 61.286 62.300 -0.135 0.000 0.989 87 V CB 1.671 33.635 31.823 0.235 0.000 1.040 87 V HN 0.909 nan 8.190 nan 0.000 0.434 88 W N 3.426 124.744 121.300 0.029 0.000 2.335 88 W HA 0.347 5.007 4.660 0.000 0.000 0.306 88 W C 0.402 176.860 176.519 -0.101 0.000 1.216 88 W CA -0.197 57.140 57.345 -0.014 0.000 1.237 88 W CB 1.229 30.696 29.460 0.011 0.000 1.243 88 W HN 0.980 nan 8.180 nan 0.000 0.493 89 N N 1.644 120.308 118.700 -0.061 0.000 2.295 89 N HA -0.121 4.619 4.740 0.000 0.000 0.221 89 N C 0.173 175.612 175.510 -0.117 0.000 1.129 89 N CA -0.077 52.698 53.050 -0.458 0.000 0.836 89 N CB -0.606 37.524 38.487 -0.595 0.000 1.040 89 N HN 0.287 nan 8.380 nan 0.000 0.494 90 N N 0.032 118.763 118.700 0.052 0.000 2.273 90 N HA 0.087 4.827 4.740 0.000 0.000 0.231 90 N C -0.579 174.984 175.510 0.088 0.000 1.134 90 N CA -0.091 53.005 53.050 0.077 0.000 0.856 90 N CB 0.449 38.984 38.487 0.081 0.000 1.068 90 N HN -0.054 nan 8.380 nan 0.000 0.510 91 K N -0.326 120.153 120.400 0.132 0.000 2.477 91 K HA 0.488 4.808 4.320 0.000 0.000 0.255 91 K C -1.050 175.679 176.600 0.215 0.000 0.952 91 K CA -0.369 56.004 56.287 0.143 0.000 0.826 91 K CB 1.979 34.573 32.500 0.156 0.000 1.331 91 K HN -0.066 nan 8.250 nan 0.000 0.437 92 T N 2.975 117.620 114.554 0.151 0.000 2.881 92 T HA 0.423 4.773 4.350 0.000 0.000 0.291 92 T C -2.402 172.338 174.700 0.067 0.000 0.990 92 T CA -1.278 60.895 62.100 0.123 0.000 0.976 92 T CB 1.629 70.542 68.868 0.075 0.000 0.970 92 T HN 0.299 nan 8.240 nan 0.000 0.438 93 P HA 0.128 nan 4.420 nan 0.000 0.270 93 P C -0.032 177.385 177.300 0.196 0.000 1.227 93 P CA -0.326 62.782 63.100 0.012 0.000 0.788 93 P CB 0.276 31.940 31.700 -0.060 0.000 0.926 94 H N -0.566 118.553 119.070 0.081 0.000 3.038 94 H HA 0.220 4.776 4.556 0.000 0.000 0.338 94 H C 0.291 175.820 175.328 0.336 0.000 1.041 94 H CA -0.502 55.701 56.048 0.259 0.000 1.394 94 H CB 0.426 30.419 29.762 0.385 0.000 1.357 94 H HN 0.477 nan 8.280 nan 0.000 0.600 95 A N 4.564 127.659 122.820 0.458 0.000 2.276 95 A HA 0.330 4.650 4.320 0.000 0.000 0.316 95 A C 0.163 178.008 177.584 0.435 0.000 1.229 95 A CA -0.695 51.601 52.037 0.432 0.000 0.851 95 A CB 0.267 19.524 19.000 0.429 0.000 1.165 95 A HN 0.650 nan 8.150 nan 0.000 0.513 96 I N 2.391 123.153 120.570 0.319 0.000 2.598 96 I HA 0.129 4.299 4.170 0.000 0.000 0.284 96 I C 1.313 177.519 176.117 0.149 0.000 1.140 96 I CA 0.272 61.663 61.300 0.153 0.000 1.420 96 I CB 1.337 39.404 38.000 0.111 0.000 1.387 96 I HN 0.800 nan 8.210 nan 0.000 0.553 97 A N 5.395 128.096 122.820 -0.199 0.000 2.013 97 A HA 0.719 5.039 4.320 0.000 0.000 0.204 97 A C 0.783 178.220 177.584 -0.245 0.000 1.262 97 A CA 0.735 52.496 52.037 -0.460 0.000 0.800 97 A CB 0.302 18.487 19.000 -1.359 0.000 0.909 97 A HN 0.759 nan 8.150 nan 0.000 0.472 98 A N -1.098 121.596 122.820 -0.209 0.000 2.610 98 A HA 0.690 5.010 4.320 0.000 0.000 0.291 98 A C -1.401 176.122 177.584 -0.101 0.000 1.086 98 A CA -0.241 51.719 52.037 -0.128 0.000 0.677 98 A CB 0.682 19.597 19.000 -0.142 0.000 1.278 98 A HN 0.718 nan 8.150 nan 0.000 0.414 99 I N 0.920 121.453 120.570 -0.061 0.000 2.686 99 I HA 0.669 4.839 4.170 0.000 0.000 0.295 99 I C -0.384 175.713 176.117 -0.033 0.000 1.114 99 I CA -0.316 60.957 61.300 -0.046 0.000 1.038 99 I CB 2.253 40.248 38.000 -0.009 0.000 1.238 99 I HN 0.877 nan 8.210 nan 0.000 0.420 100 S N 7.126 122.806 115.700 -0.034 0.000 2.513 100 S HA 0.739 5.209 4.470 0.000 0.000 0.299 100 S C -0.800 173.795 174.600 -0.007 0.000 1.087 100 S CA -0.895 57.293 58.200 -0.021 0.000 1.012 100 S CB 1.933 65.116 63.200 -0.029 0.000 1.044 100 S HN 0.620 nan 8.310 nan 0.000 0.485 101 M N 2.315 121.916 119.600 0.001 0.000 2.253 101 M HA 0.747 5.227 4.480 0.000 0.000 0.314 101 M C -0.607 175.697 176.300 0.006 0.000 1.019 101 M CA -0.437 54.870 55.300 0.012 0.000 0.932 101 M CB 2.153 34.764 32.600 0.019 0.000 1.606 101 M HN 1.022 nan 8.290 nan 0.000 0.430 102 A N 3.353 126.177 122.820 0.007 0.000 2.604 102 A HA 0.826 5.146 4.320 0.000 0.000 0.295 102 A C -0.758 176.831 177.584 0.008 0.000 1.067 102 A CA -0.714 51.326 52.037 0.004 0.000 0.683 102 A CB 1.183 20.181 19.000 -0.002 0.000 1.281 102 A HN 1.013 nan 8.150 nan 0.000 0.407 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.008 0.000 0.885 103 N CB 0.000 38.492 38.487 0.008 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667