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 2f4y_1_B DATA FIRST_RESID 1 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.041 176.094 -0.088 0.000 1.182 1 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 1 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 2 I N 4.299 124.807 120.570 -0.104 0.000 2.297 2 I HA 0.550 4.718 4.170 -0.004 0.000 0.291 2 I C 0.257 176.345 176.117 -0.048 0.000 1.033 2 I CA -0.131 61.126 61.300 -0.070 0.000 1.253 2 I CB 1.310 39.252 38.000 -0.097 0.000 1.396 2 I HN 0.934 nan 8.210 nan 0.000 0.476 3 N N 3.670 122.347 118.700 -0.039 0.000 2.381 3 N HA 0.019 4.757 4.740 -0.004 0.000 0.257 3 N C -0.320 175.152 175.510 -0.064 0.000 1.409 3 N CA -0.396 52.636 53.050 -0.030 0.000 0.836 3 N CB 0.316 38.742 38.487 -0.102 0.000 1.384 3 N HN 0.509 nan 8.380 nan 0.000 0.490 4 T N -3.231 111.293 114.554 -0.049 0.000 2.952 4 T HA 0.498 4.846 4.350 -0.004 0.000 0.286 4 T C 0.976 175.645 174.700 -0.051 0.000 1.024 4 T CA -0.578 61.469 62.100 -0.089 0.000 1.029 4 T CB 0.726 69.588 68.868 -0.009 0.000 1.094 4 T HN -0.158 nan 8.240 nan 0.000 0.515 5 F N 0.903 120.884 119.950 0.053 0.000 2.063 5 F HA -0.115 4.410 4.527 -0.004 0.000 0.298 5 F C 2.376 178.208 175.800 0.053 0.000 1.109 5 F CA 1.783 59.816 58.000 0.056 0.000 1.212 5 F CB -0.556 38.471 39.000 0.045 0.000 0.973 5 F HN 0.624 nan 8.300 nan 0.000 0.480 6 D N -0.605 119.932 120.400 0.229 0.000 2.137 6 D HA -0.061 4.577 4.640 -0.004 0.000 0.202 6 D C 2.514 178.880 176.300 0.110 0.000 0.970 6 D CA 1.361 55.447 54.000 0.143 0.000 0.837 6 D CB -0.819 40.044 40.800 0.105 0.000 0.981 6 D HN 0.344 nan 8.370 nan 0.000 0.475 7 G N 1.151 110.008 108.800 0.096 0.000 2.459 7 G HA2 -0.223 3.735 3.960 -0.004 0.000 0.217 7 G HA3 -0.223 3.735 3.960 -0.004 0.000 0.217 7 G C 1.877 176.846 174.900 0.115 0.000 1.183 7 G CA 0.826 45.982 45.100 0.093 0.000 0.776 7 G HN 0.206 nan 8.290 nan 0.000 0.552 8 V N 1.488 121.456 119.914 0.089 0.000 2.358 8 V HA -0.067 4.051 4.120 -0.004 0.000 0.246 8 V C 3.318 179.465 176.094 0.088 0.000 1.047 8 V CA 1.919 64.261 62.300 0.070 0.000 1.035 8 V CB -0.820 31.024 31.823 0.035 0.000 0.658 8 V HN 0.485 nan 8.190 nan 0.000 0.452 9 A N -0.060 122.828 122.820 0.112 0.000 1.902 9 A HA -0.251 4.067 4.320 -0.004 0.000 0.217 9 A C 1.999 179.621 177.584 0.063 0.000 1.181 9 A CA 2.050 54.151 52.037 0.107 0.000 0.623 9 A CB -0.583 18.498 19.000 0.136 0.000 0.818 9 A HN 0.535 nan 8.150 nan 0.000 0.443 10 D N -1.945 118.492 120.400 0.062 0.000 2.178 10 D HA -0.113 4.525 4.640 -0.004 0.000 0.202 10 D C 1.633 177.920 176.300 -0.022 0.000 0.974 10 D CA 1.163 55.165 54.000 0.003 0.000 0.841 10 D CB -0.354 40.455 40.800 0.016 0.000 0.953 10 D HN 0.585 nan 8.370 nan 0.000 0.478 11 Y N 1.307 121.583 120.300 -0.041 0.000 2.200 11 Y HA -0.117 4.431 4.550 -0.004 0.000 0.290 11 Y C 2.229 178.059 175.900 -0.116 0.000 1.137 11 Y CA 1.119 59.226 58.100 0.012 0.000 1.163 11 Y CB -0.290 38.209 38.460 0.065 0.000 0.988 11 Y HN -0.108 nan 8.280 nan 0.000 0.518 12 L N -0.296 120.953 121.223 0.043 0.000 2.046 12 L HA -0.269 4.069 4.340 -0.004 0.000 0.208 12 L C 2.461 179.016 176.870 -0.526 0.000 1.077 12 L CA 1.589 56.334 54.840 -0.158 0.000 0.747 12 L CB -0.547 41.465 42.059 -0.078 0.000 0.896 12 L HN 0.258 nan 8.230 nan 0.000 0.432 13 Q N -1.030 118.533 119.800 -0.395 0.000 2.224 13 Q HA -0.139 4.199 4.340 -0.004 0.000 0.203 13 Q C 2.055 177.551 176.000 -0.839 0.000 0.970 13 Q CA 1.777 57.268 55.803 -0.521 0.000 0.865 13 Q CB -0.019 28.593 28.738 -0.209 0.000 0.922 13 Q HN 0.527 nan 8.270 nan 0.000 0.445 14 T N -0.666 113.368 114.554 -0.868 0.000 2.901 14 T HA -0.041 4.307 4.350 -0.004 0.000 0.252 14 T C 0.882 174.723 174.700 -1.431 0.000 1.035 14 T CA 0.890 62.334 62.100 -1.093 0.000 1.142 14 T CB -0.064 68.077 68.868 -1.212 0.000 0.869 14 T HN 0.260 nan 8.240 nan 0.000 0.442 15 Y N -0.059 119.697 120.300 -0.906 0.000 2.444 15 Y HA 0.287 4.834 4.550 -0.004 0.000 0.249 15 Y C 0.538 176.131 175.900 -0.512 0.000 1.134 15 Y CA -0.931 56.768 58.100 -0.668 0.000 1.261 15 Y CB -0.494 37.569 38.460 -0.662 0.000 1.143 15 Y HN 0.385 nan 8.280 nan 0.000 0.523 16 H N 0.194 119.011 119.070 -0.422 0.000 2.820 16 H HA -0.198 4.357 4.556 -0.003 0.000 0.295 16 H C -0.126 175.226 175.328 0.040 0.000 1.187 16 H CA 0.884 56.607 56.048 -0.542 0.000 1.144 16 H CB -1.614 27.932 29.762 -0.359 0.000 1.354 16 H HN 0.427 nan 8.280 nan 0.000 0.395 17 K N -0.872 119.607 120.400 0.131 0.000 2.615 17 K HA 0.539 4.857 4.320 -0.004 0.000 0.291 17 K C -1.063 175.649 176.600 0.187 0.000 1.017 17 K CA -1.127 55.288 56.287 0.214 0.000 0.882 17 K CB 1.763 34.392 32.500 0.215 0.000 1.522 17 K HN 0.026 nan 8.250 nan 0.000 0.412 18 L N 1.352 122.615 121.223 0.066 0.000 2.436 18 L HA 0.342 4.680 4.340 -0.004 0.000 0.265 18 L C -1.996 174.833 176.870 -0.069 0.000 1.168 18 L CA -1.965 52.818 54.840 -0.096 0.000 0.815 18 L CB 0.485 42.403 42.059 -0.236 0.000 1.109 18 L HN 0.518 nan 8.230 nan 0.000 0.462 19 P HA -0.017 nan 4.420 nan 0.000 0.271 19 P C -0.226 177.040 177.300 -0.057 0.000 1.238 19 P CA -0.211 62.604 63.100 -0.475 0.000 0.794 19 P CB 0.445 31.852 31.700 -0.489 0.000 0.959 20 D N 0.121 120.473 120.400 -0.080 0.000 2.378 20 D HA -0.101 4.537 4.640 -0.004 0.000 0.222 20 D C 0.992 177.268 176.300 -0.040 0.000 0.980 20 D CA 0.808 54.794 54.000 -0.023 0.000 0.907 20 D CB -0.411 40.370 40.800 -0.032 0.000 0.899 20 D HN 0.478 nan 8.370 nan 0.000 0.527 21 N N -0.110 118.529 118.700 -0.102 0.000 2.370 21 N HA -0.123 4.614 4.740 -0.004 0.000 0.198 21 N C -0.337 174.987 175.510 -0.310 0.000 1.156 21 N CA -0.081 52.843 53.050 -0.210 0.000 0.839 21 N CB -0.124 38.185 38.487 -0.297 0.000 0.989 21 N HN 0.129 nan 8.380 nan 0.000 0.468 22 Y N 1.375 121.630 120.300 -0.075 0.000 2.360 22 Y HA 0.528 5.076 4.550 -0.003 0.000 0.337 22 Y C 0.602 176.472 175.900 -0.050 0.000 1.039 22 Y CA -1.076 56.985 58.100 -0.064 0.000 1.109 22 Y CB 1.420 39.852 38.460 -0.046 0.000 1.201 22 Y HN -0.029 nan 8.280 nan 0.000 0.458 23 I N -0.821 119.797 120.570 0.079 0.000 2.934 23 I HA 0.728 4.896 4.170 -0.004 0.000 0.306 23 I C -0.202 175.932 176.117 0.028 0.000 1.110 23 I CA -1.140 60.181 61.300 0.035 0.000 1.019 23 I CB 2.226 40.209 38.000 -0.028 0.000 1.227 23 I HN 0.527 nan 8.210 nan 0.000 0.434 24 T N -0.005 114.572 114.554 0.038 0.000 2.788 24 T HA 0.331 4.679 4.350 -0.004 0.000 0.287 24 T C 0.778 175.483 174.700 0.008 0.000 1.007 24 T CA -0.588 61.537 62.100 0.041 0.000 1.005 24 T CB 1.390 70.297 68.868 0.065 0.000 1.012 24 T HN 0.749 nan 8.240 nan 0.000 0.530 25 K N 0.417 120.839 120.400 0.037 0.000 2.063 25 K HA -0.116 4.201 4.320 -0.004 0.000 0.208 25 K C 2.743 179.445 176.600 0.170 0.000 1.048 25 K CA 1.619 57.962 56.287 0.093 0.000 0.928 25 K CB -0.376 32.246 32.500 0.203 0.000 0.713 25 K HN 0.522 nan 8.250 nan 0.000 0.442 26 S N 1.073 116.850 115.700 0.128 0.000 2.356 26 S HA -0.149 4.319 4.470 -0.004 0.000 0.223 26 S C 1.747 176.410 174.600 0.105 0.000 1.032 26 S CA 1.288 59.560 58.200 0.119 0.000 1.005 26 S CB -0.150 63.102 63.200 0.087 0.000 0.867 26 S HN 0.334 nan 8.310 nan 0.000 0.449 27 E N 1.323 121.569 120.200 0.077 0.000 2.077 27 E HA -0.119 4.228 4.350 -0.004 0.000 0.193 27 E C 2.369 179.009 176.600 0.067 0.000 0.989 27 E CA 1.032 57.468 56.400 0.060 0.000 0.800 27 E CB -0.277 29.447 29.700 0.039 0.000 0.746 27 E HN 0.502 nan 8.360 nan 0.000 0.452 28 A N 1.234 124.088 122.820 0.056 0.000 1.883 28 A HA -0.290 4.028 4.320 -0.004 0.000 0.217 28 A C 2.086 179.819 177.584 0.249 0.000 1.186 28 A CA 1.652 53.728 52.037 0.065 0.000 0.624 28 A CB -0.565 18.337 19.000 -0.163 0.000 0.822 28 A HN 0.174 nan 8.150 nan 0.000 0.444 29 Q N -0.869 119.126 119.800 0.324 0.000 2.135 29 Q HA -0.100 4.238 4.340 -0.004 0.000 0.204 29 Q C 2.240 178.335 176.000 0.158 0.000 0.981 29 Q CA 1.361 57.333 55.803 0.281 0.000 0.856 29 Q CB -0.369 28.503 28.738 0.223 0.000 0.902 29 Q HN 0.703 nan 8.270 nan 0.000 0.425 30 A N 0.078 122.973 122.820 0.124 0.000 2.121 30 A HA -0.071 4.247 4.320 -0.004 0.000 0.218 30 A C 1.617 179.248 177.584 0.077 0.000 1.154 30 A CA 0.826 52.913 52.037 0.083 0.000 0.679 30 A CB -0.164 18.876 19.000 0.066 0.000 0.795 30 A HN 0.310 nan 8.150 nan 0.000 0.458 31 L N -1.850 119.432 121.223 0.097 0.000 2.640 31 L HA 0.298 4.635 4.340 -0.004 0.000 0.230 31 L C 1.484 178.413 176.870 0.098 0.000 1.123 31 L CA 0.523 55.413 54.840 0.082 0.000 0.900 31 L CB 0.192 42.294 42.059 0.071 0.000 1.146 31 L HN 0.517 nan 8.230 nan 0.000 0.484 32 G N -1.030 107.840 108.800 0.118 0.000 2.179 32 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.220 32 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.220 32 G C -0.168 174.824 174.900 0.152 0.000 0.990 32 G CA -0.433 44.728 45.100 0.101 0.000 0.646 32 G HN 0.275 nan 8.290 nan 0.000 0.517 33 W N 1.790 123.094 121.300 0.006 0.000 2.322 33 W HA 0.483 5.141 4.660 -0.004 0.000 0.328 33 W C -0.050 176.476 176.519 0.012 0.000 1.395 33 W CA -0.187 57.160 57.345 0.004 0.000 1.267 33 W CB 0.757 30.218 29.460 0.002 0.000 1.259 33 W HN 0.322 nan 8.180 nan 0.000 0.560 34 V N 9.460 129.110 119.914 -0.439 0.000 2.304 34 V HA 0.298 4.416 4.120 -0.004 0.000 0.278 34 V C 1.129 176.750 176.094 -0.790 0.000 1.018 34 V CA -0.177 61.797 62.300 -0.544 0.000 0.814 34 V CB 0.114 31.800 31.823 -0.229 0.000 1.021 34 V HN 0.874 nan 8.190 nan 0.000 0.440 35 A N 3.565 125.660 122.820 -1.209 0.000 1.927 35 A HA -0.172 4.146 4.320 -0.004 0.000 0.220 35 A C 2.233 179.740 177.584 -0.128 0.000 1.185 35 A CA 2.658 54.225 52.037 -0.784 0.000 0.639 35 A CB -0.379 18.214 19.000 -0.678 0.000 0.820 35 A HN 0.689 nan 8.150 nan 0.000 0.451 36 S N -1.076 114.559 115.700 -0.109 0.000 2.507 36 S HA -0.031 4.436 4.470 -0.004 0.000 0.235 36 S C 1.671 176.380 174.600 0.181 0.000 0.988 36 S CA 1.308 59.566 58.200 0.096 0.000 0.944 36 S CB -0.072 63.136 63.200 0.013 0.000 0.762 36 S HN 0.628 nan 8.310 nan 0.000 0.526 37 K N 0.153 120.547 120.400 -0.010 0.000 2.361 37 K HA 0.195 4.513 4.320 -0.004 0.000 0.194 37 K C 0.997 177.383 176.600 -0.357 0.000 1.032 37 K CA 0.352 56.589 56.287 -0.083 0.000 1.048 37 K CB 0.346 32.796 32.500 -0.083 0.000 0.842 37 K HN 0.316 nan 8.250 nan 0.000 0.526 38 G N 3.226 111.764 108.800 -0.437 0.000 2.295 38 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.287 38 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.287 38 G C -0.090 174.702 174.900 -0.181 0.000 1.055 38 G CA 0.636 45.354 45.100 -0.637 0.000 0.922 38 G HN 0.494 nan 8.290 nan 0.000 0.503 39 N N -0.526 118.206 118.700 0.053 0.000 2.275 39 N HA 0.220 4.958 4.740 -0.004 0.000 0.236 39 N C 1.564 177.218 175.510 0.240 0.000 1.154 39 N CA 0.140 53.251 53.050 0.102 0.000 0.866 39 N CB 0.238 38.754 38.487 0.049 0.000 1.093 39 N HN 0.447 nan 8.380 nan 0.000 0.515 40 L N 1.058 122.486 121.223 0.342 0.000 2.017 40 L HA 0.091 4.429 4.340 -0.004 0.000 0.208 40 L C 2.170 179.109 176.870 0.115 0.000 1.073 40 L CA 2.009 56.947 54.840 0.163 0.000 0.745 40 L CB -0.856 41.075 42.059 -0.213 0.000 0.894 40 L HN 0.260 nan 8.230 nan 0.000 0.432 41 A N -1.202 121.719 122.820 0.169 0.000 2.067 41 A HA -0.163 4.155 4.320 -0.004 0.000 0.219 41 A C 1.902 179.512 177.584 0.044 0.000 1.158 41 A CA 1.632 53.723 52.037 0.090 0.000 0.661 41 A CB -0.657 18.362 19.000 0.032 0.000 0.801 41 A HN 0.574 nan 8.150 nan 0.000 0.452 42 D N -0.352 120.080 120.400 0.054 0.000 2.162 42 D HA -0.079 4.558 4.640 -0.004 0.000 0.203 42 D C 2.225 178.549 176.300 0.039 0.000 0.967 42 D CA 1.805 55.826 54.000 0.034 0.000 0.840 42 D CB -0.209 40.609 40.800 0.030 0.000 0.972 42 D HN 0.464 nan 8.370 nan 0.000 0.482 43 V N -1.352 118.600 119.914 0.063 0.000 2.725 43 V HA 0.358 4.476 4.120 -0.004 0.000 0.247 43 V C 0.986 177.103 176.094 0.038 0.000 1.058 43 V CA 0.940 63.276 62.300 0.060 0.000 1.080 43 V CB -0.242 31.640 31.823 0.098 0.000 0.713 43 V HN 0.079 nan 8.190 nan 0.000 0.465 44 A N 1.511 124.347 122.820 0.027 0.000 3.082 44 A HA 0.754 5.072 4.320 -0.004 0.000 0.328 44 A C -2.922 174.657 177.584 -0.009 0.000 1.089 44 A CA -1.340 50.697 52.037 0.000 0.000 0.802 44 A CB 0.156 19.145 19.000 -0.019 0.000 1.138 44 A HN 0.391 nan 8.150 nan 0.000 0.474 45 P HA 0.309 nan 4.420 nan 0.000 0.265 45 P C 1.191 178.471 177.300 -0.034 0.000 1.193 45 P CA 1.912 65.003 63.100 -0.016 0.000 0.765 45 P CB 0.885 32.573 31.700 -0.019 0.000 0.823 46 G N 0.821 109.595 108.800 -0.043 0.000 2.179 46 G HA2 -0.209 3.749 3.960 -0.004 0.000 0.260 46 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.260 46 G C 0.179 175.022 174.900 -0.095 0.000 0.977 46 G CA 0.023 45.082 45.100 -0.069 0.000 0.641 46 G HN 0.498 nan 8.290 nan 0.000 0.533 47 K N 0.605 120.958 120.400 -0.079 0.000 2.098 47 K HA 0.820 5.138 4.320 -0.004 0.000 0.258 47 K C 0.049 176.557 176.600 -0.153 0.000 0.973 47 K CA -0.384 55.819 56.287 -0.139 0.000 0.898 47 K CB 1.609 34.036 32.500 -0.121 0.000 1.057 47 K HN 0.160 nan 8.250 nan 0.000 0.447 48 S N 0.930 116.447 115.700 -0.305 0.000 2.570 48 S HA 0.517 4.984 4.470 -0.004 0.000 0.286 48 S C -0.311 174.138 174.600 -0.251 0.000 1.099 48 S CA -0.818 57.181 58.200 -0.336 0.000 0.913 48 S CB 1.253 64.195 63.200 -0.430 0.000 1.085 48 S HN 0.290 nan 8.310 nan 0.000 0.480 49 I N 2.399 122.809 120.570 -0.266 0.000 2.496 49 I HA 0.579 4.747 4.170 -0.004 0.000 0.285 49 I C 0.891 177.095 176.117 0.145 0.000 1.080 49 I CA 0.545 61.752 61.300 -0.154 0.000 1.404 49 I CB 0.024 37.849 38.000 -0.292 0.000 1.403 49 I HN 0.842 nan 8.210 nan 0.000 0.539 50 G N 2.655 111.567 108.800 0.185 0.000 2.442 50 G HA2 0.505 4.463 3.960 -0.004 0.000 0.296 50 G HA3 0.505 4.463 3.960 -0.004 0.000 0.296 50 G C -0.078 174.897 174.900 0.125 0.000 1.564 50 G CA 0.137 45.339 45.100 0.170 0.000 0.828 50 G HN 0.958 nan 8.290 nan 0.000 0.571 51 G N -0.224 108.661 108.800 0.143 0.000 2.211 51 G HA2 -0.178 3.779 3.960 -0.004 0.000 0.201 51 G HA3 -0.178 3.779 3.960 -0.004 0.000 0.201 51 G C -0.070 174.906 174.900 0.125 0.000 0.997 51 G CA 0.329 45.534 45.100 0.176 0.000 0.652 51 G HN 0.809 nan 8.290 nan 0.000 0.500 52 D N 0.580 121.047 120.400 0.112 0.000 2.339 52 D HA 0.374 5.012 4.640 -0.004 0.000 0.245 52 D C 1.111 177.456 176.300 0.075 0.000 1.115 52 D CA -0.163 53.892 54.000 0.092 0.000 0.917 52 D CB 1.278 42.142 40.800 0.107 0.000 1.192 52 D HN 0.262 nan 8.370 nan 0.000 0.428 53 I N 1.317 121.919 120.570 0.053 0.000 2.775 53 I HA -0.119 4.049 4.170 -0.004 0.000 0.290 53 I C 0.233 176.415 176.117 0.109 0.000 1.203 53 I CA 0.471 61.798 61.300 0.045 0.000 1.433 53 I CB 0.154 38.161 38.000 0.012 0.000 1.354 53 I HN 0.192 nan 8.210 nan 0.000 0.579 54 F N 5.851 125.783 119.950 -0.030 0.000 2.426 54 F HA 0.245 4.770 4.527 -0.004 0.000 0.348 54 F C 1.226 176.997 175.800 -0.049 0.000 1.124 54 F CA -0.541 57.428 58.000 -0.051 0.000 1.008 54 F CB 1.529 40.499 39.000 -0.050 0.000 1.139 54 F HN 0.524 nan 8.300 nan 0.000 0.452 55 S N 3.476 118.789 115.700 -0.645 0.000 2.489 55 S HA -0.069 4.398 4.470 -0.004 0.000 0.228 55 S C 0.957 175.288 174.600 -0.449 0.000 0.995 55 S CA 0.839 58.786 58.200 -0.422 0.000 0.934 55 S CB -0.607 62.380 63.200 -0.356 0.000 0.771 55 S HN 0.853 nan 8.310 nan 0.000 0.522 56 N N 0.958 119.185 118.700 -0.789 0.000 2.727 56 N HA -0.234 4.504 4.740 -0.004 0.000 0.249 56 N C 0.866 176.207 175.510 -0.282 0.000 1.048 56 N CA 1.168 53.962 53.050 -0.426 0.000 0.714 56 N CB -1.927 36.411 38.487 -0.249 0.000 0.959 56 N HN 0.722 nan 8.380 nan 0.000 0.544 57 R N 0.431 120.741 120.500 -0.316 0.000 2.083 57 R HA -0.062 4.276 4.340 -0.004 0.000 0.237 57 R C 1.938 178.166 176.300 -0.119 0.000 1.137 57 R CA 2.048 58.035 56.100 -0.188 0.000 0.951 57 R CB -1.143 29.046 30.300 -0.185 0.000 0.851 57 R HN 0.763 nan 8.270 nan 0.000 0.434 58 E N -0.574 119.567 120.200 -0.098 0.000 2.472 58 E HA 0.101 4.449 4.350 -0.004 0.000 0.200 58 E C 1.075 177.655 176.600 -0.034 0.000 1.046 58 E CA 0.268 56.648 56.400 -0.033 0.000 0.871 58 E CB -0.069 29.649 29.700 0.029 0.000 0.806 58 E HN 0.755 nan 8.360 nan 0.000 0.533 59 G N 2.021 110.773 108.800 -0.079 0.000 2.283 59 G HA2 -0.340 3.618 3.960 -0.004 0.000 0.280 59 G HA3 -0.340 3.618 3.960 -0.004 0.000 0.280 59 G C 0.794 175.637 174.900 -0.096 0.000 1.029 59 G CA 0.646 45.691 45.100 -0.092 0.000 0.840 59 G HN 0.193 nan 8.290 nan 0.000 0.505 60 K N -1.065 119.282 120.400 -0.087 0.000 2.439 60 K HA 0.160 4.478 4.320 -0.004 0.000 0.197 60 K C 1.252 177.661 176.600 -0.318 0.000 1.041 60 K CA 0.499 56.750 56.287 -0.059 0.000 0.970 60 K CB 0.333 32.963 32.500 0.216 0.000 0.773 60 K HN 0.513 nan 8.250 nan 0.000 0.479 61 L N 2.733 123.624 121.223 -0.553 0.000 2.325 61 L HA 0.288 4.626 4.340 -0.004 0.000 0.278 61 L C -2.284 174.319 176.870 -0.445 0.000 1.023 61 L CA -2.424 51.876 54.840 -0.901 0.000 0.811 61 L CB 1.551 42.577 42.059 -1.723 0.000 1.249 61 L HN -0.156 nan 8.230 nan 0.000 0.431 62 P HA 0.051 nan 4.420 nan 0.000 0.265 62 P C -0.011 177.432 177.300 0.240 0.000 1.222 62 P CA -0.035 63.103 63.100 0.062 0.000 0.767 62 P CB 0.643 32.438 31.700 0.159 0.000 0.801 63 G N 3.060 111.945 108.800 0.142 0.000 2.634 63 G HA2 0.433 4.391 3.960 -0.004 0.000 0.255 63 G HA3 0.433 4.391 3.960 -0.004 0.000 0.255 63 G C -0.599 174.361 174.900 0.100 0.000 1.205 63 G CA -0.262 44.929 45.100 0.152 0.000 0.884 63 G HN 0.668 nan 8.290 nan 0.000 0.549 64 K N -0.648 119.784 120.400 0.052 0.000 2.688 64 K HA 0.208 4.526 4.320 -0.004 0.000 0.270 64 K C -0.610 175.976 176.600 -0.024 0.000 1.013 64 K CA -0.576 55.715 56.287 0.007 0.000 0.924 64 K CB 0.759 33.253 32.500 -0.009 0.000 1.378 64 K HN 0.512 nan 8.250 nan 0.000 0.402 65 S N 1.464 117.150 115.700 -0.023 0.000 2.563 65 S HA 0.258 4.726 4.470 -0.004 0.000 0.294 65 S C 1.142 175.709 174.600 -0.055 0.000 1.279 65 S CA 1.649 59.829 58.200 -0.032 0.000 1.069 65 S CB 0.514 63.699 63.200 -0.025 0.000 0.828 65 S HN 1.038 nan 8.310 nan 0.000 0.497 66 G N 2.852 111.616 108.800 -0.060 0.000 2.166 66 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.260 66 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.260 66 G C 0.077 174.900 174.900 -0.128 0.000 0.986 66 G CA 0.606 45.658 45.100 -0.081 0.000 0.683 66 G HN 0.772 nan 8.290 nan 0.000 0.527 67 R N 1.010 121.424 120.500 -0.143 0.000 2.207 67 R HA 0.530 4.867 4.340 -0.004 0.000 0.334 67 R C 0.478 176.618 176.300 -0.266 0.000 1.013 67 R CA 0.283 56.230 56.100 -0.255 0.000 0.858 67 R CB 0.512 30.644 30.300 -0.280 0.000 1.094 67 R HN 0.279 nan 8.270 nan 0.000 0.457 68 T N 0.793 115.152 114.554 -0.325 0.000 2.929 68 T HA 0.458 4.806 4.350 -0.004 0.000 0.284 68 T C -0.540 173.890 174.700 -0.449 0.000 1.014 68 T CA -0.693 61.255 62.100 -0.253 0.000 1.051 68 T CB 1.012 69.782 68.868 -0.163 0.000 1.028 68 T HN 0.546 nan 8.240 nan 0.000 0.485 69 W N 0.619 121.829 121.300 -0.150 0.000 2.627 69 W HA 0.698 5.356 4.660 -0.004 0.000 0.339 69 W C 0.565 176.951 176.519 -0.221 0.000 1.058 69 W CA -0.987 56.252 57.345 -0.176 0.000 1.223 69 W CB 1.749 31.177 29.460 -0.053 0.000 1.389 69 W HN 0.554 nan 8.180 nan 0.000 0.541 70 R N 1.176 121.536 120.500 -0.234 0.000 2.867 70 R HA 0.509 4.847 4.340 -0.004 0.000 0.268 70 R C -0.824 175.288 176.300 -0.312 0.000 1.014 70 R CA -1.183 54.681 56.100 -0.395 0.000 0.946 70 R CB 2.543 32.373 30.300 -0.784 0.000 1.208 70 R HN 0.618 nan 8.270 nan 0.000 0.477 71 E N 0.375 120.561 120.200 -0.025 0.000 2.312 71 E HA 0.801 5.148 4.350 -0.004 0.000 0.267 71 E C -1.616 175.128 176.600 0.241 0.000 0.894 71 E CA -1.207 55.286 56.400 0.155 0.000 0.773 71 E CB 2.274 32.091 29.700 0.195 0.000 1.241 71 E HN 0.566 nan 8.360 nan 0.000 0.432 72 A N 1.992 124.951 122.820 0.231 0.000 2.549 72 A HA 0.474 4.792 4.320 -0.004 0.000 0.297 72 A C -1.549 176.125 177.584 0.151 0.000 1.061 72 A CA -0.968 51.142 52.037 0.121 0.000 0.690 72 A CB 1.478 20.377 19.000 -0.168 0.000 1.287 72 A HN 0.640 nan 8.150 nan 0.000 0.402 73 D N 1.182 121.704 120.400 0.202 0.000 2.345 73 D HA 0.492 5.130 4.640 -0.004 0.000 0.247 73 D C -0.055 176.322 176.300 0.127 0.000 1.108 73 D CA 0.452 54.528 54.000 0.127 0.000 0.894 73 D CB 0.760 41.589 40.800 0.048 0.000 1.203 73 D HN 0.289 nan 8.370 nan 0.000 0.430 74 I N 2.244 122.796 120.570 -0.029 0.000 2.646 74 I HA 0.208 4.376 4.170 -0.004 0.000 0.299 74 I C 0.422 176.433 176.117 -0.176 0.000 1.036 74 I CA -0.577 60.608 61.300 -0.192 0.000 1.074 74 I CB 1.556 39.174 38.000 -0.636 0.000 1.258 74 I HN 0.360 nan 8.210 nan 0.000 0.430 75 N N 2.586 121.189 118.700 -0.161 0.000 2.782 75 N HA -0.286 4.451 4.740 -0.004 0.000 0.251 75 N C -0.569 174.924 175.510 -0.029 0.000 1.101 75 N CA 0.735 53.721 53.050 -0.107 0.000 0.764 75 N CB -1.674 36.740 38.487 -0.122 0.000 1.122 75 N HN 0.645 nan 8.380 nan 0.000 0.561 76 Y N 1.086 121.318 120.300 -0.113 0.000 2.316 76 Y HA 0.447 4.995 4.550 -0.004 0.000 0.331 76 Y C 1.792 177.631 175.900 -0.102 0.000 1.083 76 Y CA 0.959 59.004 58.100 -0.092 0.000 1.206 76 Y CB 0.858 39.262 38.460 -0.093 0.000 1.195 76 Y HN 0.180 nan 8.280 nan 0.000 0.497 77 T N -0.334 113.724 114.554 -0.828 0.000 3.280 77 T HA 0.323 4.671 4.350 -0.004 0.000 0.256 77 T C 0.175 174.333 174.700 -0.903 0.000 0.995 77 T CA 0.488 62.203 62.100 -0.641 0.000 1.144 77 T CB -0.379 68.288 68.868 -0.334 0.000 1.140 77 T HN 0.627 nan 8.240 nan 0.000 0.423 78 S N -0.518 114.628 115.700 -0.924 0.000 2.625 78 S HA 0.739 5.207 4.470 -0.004 0.000 0.271 78 S C 0.321 174.756 174.600 -0.275 0.000 1.161 78 S CA -0.088 57.786 58.200 -0.543 0.000 0.820 78 S CB 1.292 64.354 63.200 -0.231 0.000 1.137 78 S HN 1.809 nan 8.310 nan 0.000 0.470 79 G N 0.361 109.168 108.800 0.012 0.000 2.568 79 G HA2 -0.010 3.947 3.960 -0.004 0.000 0.222 79 G HA3 -0.010 3.947 3.960 -0.004 0.000 0.222 79 G C -0.691 174.314 174.900 0.175 0.000 1.321 79 G CA -0.408 44.711 45.100 0.031 0.000 0.893 79 G HN 1.035 nan 8.290 nan 0.000 0.569 80 F N 1.675 121.775 119.950 0.249 0.000 2.496 80 F HA 0.460 4.984 4.527 -0.004 0.000 0.344 80 F C 1.885 177.876 175.800 0.318 0.000 1.155 80 F CA 0.224 58.382 58.000 0.263 0.000 1.302 80 F CB 0.435 39.544 39.000 0.182 0.000 1.159 80 F HN 0.463 nan 8.300 nan 0.000 0.595 81 R N 1.874 122.650 120.500 0.461 0.000 2.623 81 R HA 0.023 4.361 4.340 -0.004 0.000 0.271 81 R C 0.269 176.737 176.300 0.281 0.000 1.043 81 R CA -0.335 55.932 56.100 0.279 0.000 1.083 81 R CB 0.127 30.544 30.300 0.196 0.000 0.974 81 R HN 0.706 nan 8.270 nan 0.000 0.436 82 N N -0.070 118.751 118.700 0.202 0.000 2.385 82 N HA -0.017 4.721 4.740 -0.004 0.000 0.291 82 N C 0.269 175.699 175.510 -0.133 0.000 1.298 82 N CA -0.302 52.798 53.050 0.085 0.000 0.955 82 N CB 0.166 38.698 38.487 0.075 0.000 1.096 82 N HN 0.449 nan 8.380 nan 0.000 0.543 83 S N -3.273 112.248 115.700 -0.297 0.000 2.568 83 S HA 0.222 4.690 4.470 -0.004 0.000 0.232 83 S C -0.860 173.503 174.600 -0.394 0.000 0.975 83 S CA -0.664 57.108 58.200 -0.713 0.000 0.949 83 S CB -0.514 62.261 63.200 -0.709 0.000 0.829 83 S HN 0.444 nan 8.310 nan 0.000 0.479 84 D N 2.791 123.081 120.400 -0.183 0.000 2.274 84 D HA 0.490 5.128 4.640 -0.004 0.000 0.239 84 D C 0.074 176.349 176.300 -0.042 0.000 1.104 84 D CA -0.152 53.826 54.000 -0.036 0.000 0.840 84 D CB 0.871 41.669 40.800 -0.003 0.000 1.100 84 D HN 0.178 nan 8.370 nan 0.000 0.477 85 R N 1.691 122.224 120.500 0.054 0.000 2.771 85 R HA 0.560 4.897 4.340 -0.004 0.000 0.274 85 R C -0.626 175.856 176.300 0.304 0.000 0.987 85 R CA -0.914 55.242 56.100 0.093 0.000 0.908 85 R CB 2.233 32.527 30.300 -0.010 0.000 1.213 85 R HN 0.411 nan 8.270 nan 0.000 0.468 86 I N 2.268 123.008 120.570 0.283 0.000 2.412 86 I HA 0.312 4.480 4.170 -0.004 0.000 0.296 86 I C -0.846 175.483 176.117 0.353 0.000 0.987 86 I CA -0.809 60.710 61.300 0.366 0.000 1.180 86 I CB 0.963 39.158 38.000 0.326 0.000 1.340 86 I HN 0.210 nan 8.210 nan 0.000 0.455 87 L N 8.449 129.895 121.223 0.371 0.000 2.341 87 L HA 0.453 4.791 4.340 -0.004 0.000 0.278 87 L C -1.146 176.067 176.870 0.571 0.000 1.005 87 L CA -0.717 54.317 54.840 0.324 0.000 0.818 87 L CB 1.287 43.364 42.059 0.029 0.000 1.259 87 L HN 0.556 nan 8.230 nan 0.000 0.418 88 Y N 0.491 121.022 120.300 0.386 0.000 2.477 88 Y HA 0.706 5.254 4.550 -0.004 0.000 0.347 88 Y C -0.035 175.855 175.900 -0.016 0.000 0.981 88 Y CA -1.355 56.906 58.100 0.268 0.000 1.033 88 Y CB 1.275 39.880 38.460 0.241 0.000 1.245 88 Y HN 0.551 nan 8.280 nan 0.000 0.455 89 S N 0.419 115.866 115.700 -0.421 0.000 2.722 89 S HA 0.378 4.845 4.470 -0.004 0.000 0.292 89 S C 0.654 174.743 174.600 -0.851 0.000 1.135 89 S CA -0.178 57.418 58.200 -1.006 0.000 1.003 89 S CB 1.218 63.443 63.200 -1.626 0.000 1.067 89 S HN 0.893 nan 8.310 nan 0.000 0.546 90 S N 0.166 115.366 115.700 -0.832 0.000 2.474 90 S HA -0.090 4.378 4.470 -0.004 0.000 0.235 90 S C 0.558 174.552 174.600 -1.011 0.000 0.997 90 S CA 0.913 58.597 58.200 -0.859 0.000 0.949 90 S CB -0.773 62.121 63.200 -0.509 0.000 0.766 90 S HN 0.888 nan 8.310 nan 0.000 0.517 91 D N -0.851 119.106 120.400 -0.738 0.000 2.388 91 D HA 0.113 4.751 4.640 -0.004 0.000 0.221 91 D C -0.328 175.848 176.300 -0.208 0.000 1.133 91 D CA -0.758 52.976 54.000 -0.444 0.000 0.831 91 D CB -1.259 39.414 40.800 -0.212 0.000 0.962 91 D HN 0.592 nan 8.370 nan 0.000 0.502 92 W N 0.352 121.639 121.300 -0.022 0.000 4.034 92 W HA -0.232 4.427 4.660 -0.003 0.000 0.345 92 W C -0.402 176.156 176.519 0.065 0.000 1.308 92 W CA -0.542 56.838 57.345 0.058 0.000 0.740 92 W CB -2.211 27.302 29.460 0.088 0.000 2.404 92 W HN 0.069 nan 8.180 nan 0.000 1.353 93 L N 2.101 123.401 121.223 0.128 0.000 2.416 93 L HA 0.283 4.621 4.340 -0.004 0.000 0.272 93 L C 0.901 178.000 176.870 0.381 0.000 1.161 93 L CA -0.114 54.866 54.840 0.233 0.000 0.845 93 L CB 0.220 42.443 42.059 0.274 0.000 1.119 93 L HN -0.067 nan 8.230 nan 0.000 0.464 94 I N 3.405 124.197 120.570 0.370 0.000 2.466 94 I HA 0.358 4.526 4.170 -0.004 0.000 0.289 94 I C -0.726 175.567 176.117 0.294 0.000 1.026 94 I CA -0.496 61.040 61.300 0.392 0.000 1.078 94 I CB 1.613 39.777 38.000 0.274 0.000 1.249 94 I HN 0.406 nan 8.210 nan 0.000 0.429 95 Y N 4.479 124.933 120.300 0.256 0.000 2.570 95 Y HA 0.536 5.084 4.550 -0.004 0.000 0.345 95 Y C 0.099 176.106 175.900 0.179 0.000 1.014 95 Y CA -0.829 57.372 58.100 0.168 0.000 1.063 95 Y CB 2.291 40.798 38.460 0.079 0.000 1.272 95 Y HN 0.467 nan 8.280 nan 0.000 0.477 96 K N -0.425 120.125 120.400 0.250 0.000 2.328 96 K HA 0.828 5.146 4.320 -0.004 0.000 0.246 96 K C -1.228 175.462 176.600 0.151 0.000 0.955 96 K CA -0.911 55.458 56.287 0.137 0.000 0.817 96 K CB 2.415 34.675 32.500 -0.401 0.000 1.208 96 K HN 0.542 nan 8.250 nan 0.000 0.432 97 T N -0.194 114.427 114.554 0.112 0.000 2.893 97 T HA 0.345 4.693 4.350 -0.004 0.000 0.293 97 T C -0.202 174.469 174.700 -0.049 0.000 1.027 97 T CA -0.440 61.603 62.100 -0.096 0.000 0.988 97 T CB 1.489 70.157 68.868 -0.332 0.000 1.043 97 T HN 0.785 nan 8.240 nan 0.000 0.461 98 T N -0.221 114.270 114.554 -0.105 0.000 3.231 98 T HA 0.278 4.625 4.350 -0.004 0.000 0.292 98 T C -0.084 174.544 174.700 -0.121 0.000 1.001 98 T CA -0.194 61.877 62.100 -0.049 0.000 0.920 98 T CB -0.152 68.720 68.868 0.006 0.000 1.140 98 T HN 0.637 nan 8.240 nan 0.000 0.525 99 D N -0.286 120.009 120.400 -0.176 0.000 2.908 99 D HA 0.146 4.784 4.640 -0.004 0.000 0.361 99 D C -0.214 176.045 176.300 -0.067 0.000 1.416 99 D CA -0.759 53.173 54.000 -0.113 0.000 0.796 99 D CB -1.319 39.436 40.800 -0.075 0.000 1.185 99 D HN 0.437 nan 8.370 nan 0.000 0.451 100 H N 0.025 118.954 119.070 -0.235 0.000 2.748 100 H HA -0.240 4.313 4.556 -0.004 0.000 0.322 100 H C -0.468 174.776 175.328 -0.141 0.000 1.208 100 H CA 0.768 56.645 56.048 -0.284 0.000 1.151 100 H CB -2.069 27.666 29.762 -0.046 0.000 1.505 100 H HN 0.298 nan 8.280 nan 0.000 0.429 101 Y N -3.287 116.959 120.300 -0.089 0.000 4.409 101 Y HA -0.396 4.152 4.550 -0.003 0.000 0.228 101 Y C 1.577 177.290 175.900 -0.312 0.000 1.108 101 Y CA 1.162 59.111 58.100 -0.251 0.000 1.955 101 Y CB -2.157 36.418 38.460 0.191 0.000 1.615 101 Y HN 0.631 nan 8.280 nan 0.000 0.665 102 Q N 0.047 119.741 119.800 -0.175 0.000 2.269 102 Q HA 0.061 4.398 4.340 -0.004 0.000 0.201 102 Q C 0.983 176.847 176.000 -0.226 0.000 0.946 102 Q CA 1.384 57.121 55.803 -0.110 0.000 0.877 102 Q CB 0.505 29.218 28.738 -0.041 0.000 0.963 102 Q HN 0.625 nan 8.270 nan 0.000 0.472 103 T N -2.378 111.911 114.554 -0.442 0.000 2.900 103 T HA 0.627 4.975 4.350 -0.004 0.000 0.303 103 T C -1.052 173.272 174.700 -0.625 0.000 1.142 103 T CA -0.806 61.074 62.100 -0.367 0.000 1.007 103 T CB 1.295 70.080 68.868 -0.137 0.000 1.156 103 T HN -0.065 nan 8.240 nan 0.000 0.490 104 F N 0.340 120.314 119.950 0.040 0.000 2.551 104 F HA 0.670 5.196 4.527 -0.002 0.000 0.316 104 F C 0.311 176.200 175.800 0.148 0.000 1.089 104 F CA -0.684 57.373 58.000 0.095 0.000 0.915 104 F CB 2.840 41.884 39.000 0.073 0.000 1.186 104 F HN 0.656 nan 8.300 nan 0.000 0.456 105 T N 2.344 117.067 114.554 0.282 0.000 2.824 105 T HA 0.268 4.615 4.350 -0.004 0.000 0.282 105 T C -0.581 174.044 174.700 -0.126 0.000 0.993 105 T CA -0.952 61.193 62.100 0.075 0.000 0.967 105 T CB 1.554 70.395 68.868 -0.046 0.000 0.960 105 T HN 0.440 nan 8.240 nan 0.000 0.441 106 K N 3.084 123.220 120.400 -0.440 0.000 2.298 106 K HA 0.315 4.633 4.320 -0.004 0.000 0.280 106 K C 0.583 176.981 176.600 -0.337 0.000 1.032 106 K CA -0.214 55.579 56.287 -0.823 0.000 0.958 106 K CB 0.278 32.289 32.500 -0.816 0.000 0.978 106 K HN 0.740 nan 8.250 nan 0.000 0.472 107 I N 0.071 120.502 120.570 -0.231 0.000 4.338 107 I HA 0.319 4.486 4.170 -0.004 0.000 0.329 107 I C -0.023 176.068 176.117 -0.043 0.000 1.378 107 I CA -0.677 60.559 61.300 -0.105 0.000 1.170 107 I CB 0.458 38.414 38.000 -0.074 0.000 1.206 107 I HN 0.281 nan 8.210 nan 0.000 0.432 108 R N 0.000 120.481 120.500 -0.031 0.000 2.786 108 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 108 R CA 0.000 56.111 56.100 0.018 0.000 0.921 108 R CB 0.000 30.340 30.300 0.067 0.000 0.687 108 R HN 0.000 nan 8.270 nan 0.000 0.535