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 1brh_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YAQTYHKLPD 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.040 176.094 -0.090 0.000 1.182 3 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.770 123.276 120.570 -0.106 0.000 2.354 4 I HA 0.559 4.729 4.170 -0.001 0.000 0.286 4 I C -0.091 176.015 176.117 -0.018 0.000 1.007 4 I CA -0.493 60.768 61.300 -0.064 0.000 1.167 4 I CB 1.722 39.663 38.000 -0.098 0.000 1.320 4 I HN 0.841 nan 8.210 nan 0.000 0.458 5 N N 3.353 122.042 118.700 -0.018 0.000 2.381 5 N HA 0.027 4.766 4.740 -0.001 0.000 0.257 5 N C -0.328 175.145 175.510 -0.062 0.000 1.409 5 N CA -0.400 52.651 53.050 0.002 0.000 0.836 5 N CB 0.251 38.703 38.487 -0.059 0.000 1.384 5 N HN 0.506 nan 8.380 nan 0.000 0.490 6 T N -3.190 111.328 114.554 -0.059 0.000 2.944 6 T HA 0.490 4.840 4.350 -0.001 0.000 0.284 6 T C 0.961 175.611 174.700 -0.084 0.000 1.010 6 T CA -0.595 61.443 62.100 -0.102 0.000 1.025 6 T CB 0.635 69.495 68.868 -0.014 0.000 1.079 6 T HN -0.132 nan 8.240 nan 0.000 0.516 7 F N 0.695 120.674 119.950 0.048 0.000 2.095 7 F HA -0.058 4.468 4.527 -0.001 0.000 0.298 7 F C 2.449 178.277 175.800 0.047 0.000 1.104 7 F CA 1.553 59.583 58.000 0.050 0.000 1.232 7 F CB -0.566 38.458 39.000 0.041 0.000 0.987 7 F HN 0.597 nan 8.300 nan 0.000 0.475 8 D N -0.234 120.298 120.400 0.221 0.000 2.117 8 D HA -0.115 4.524 4.640 -0.001 0.000 0.198 8 D C 2.518 178.881 176.300 0.105 0.000 0.982 8 D CA 1.513 55.596 54.000 0.137 0.000 0.828 8 D CB -0.844 40.016 40.800 0.100 0.000 0.967 8 D HN 0.360 nan 8.370 nan 0.000 0.464 9 G N 0.950 109.804 108.800 0.090 0.000 2.446 9 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 9 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 9 G C 1.875 176.837 174.900 0.104 0.000 1.168 9 G CA 0.771 45.922 45.100 0.085 0.000 0.771 9 G HN 0.227 nan 8.290 nan 0.000 0.551 10 V N 1.284 121.248 119.914 0.084 0.000 2.453 10 V HA -0.000 4.119 4.120 -0.001 0.000 0.247 10 V C 3.257 179.399 176.094 0.080 0.000 1.048 10 V CA 1.724 64.062 62.300 0.064 0.000 1.049 10 V CB -0.631 31.200 31.823 0.015 0.000 0.672 10 V HN 0.474 nan 8.190 nan 0.000 0.457 11 A N 0.133 123.019 122.820 0.109 0.000 1.877 11 A HA -0.246 4.074 4.320 -0.001 0.000 0.216 11 A C 2.012 179.628 177.584 0.053 0.000 1.186 11 A CA 2.069 54.170 52.037 0.105 0.000 0.620 11 A CB -0.625 18.452 19.000 0.129 0.000 0.822 11 A HN 0.509 nan 8.150 nan 0.000 0.443 12 D N -1.836 118.594 120.400 0.049 0.000 2.144 12 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 12 D C 1.682 177.944 176.300 -0.064 0.000 0.978 12 D CA 1.373 55.364 54.000 -0.015 0.000 0.833 12 D CB -0.424 40.381 40.800 0.008 0.000 0.961 12 D HN 0.584 nan 8.370 nan 0.000 0.470 13 Y N 1.617 121.874 120.300 -0.072 0.000 2.114 13 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 13 Y C 2.325 178.121 175.900 -0.172 0.000 1.143 13 Y CA 1.926 60.009 58.100 -0.028 0.000 1.135 13 Y CB -0.366 38.127 38.460 0.056 0.000 0.980 13 Y HN -0.048 nan 8.280 nan 0.000 0.499 14 A N -0.007 122.830 122.820 0.028 0.000 1.902 14 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 14 A C 2.087 179.310 177.584 -0.602 0.000 1.181 14 A CA 1.955 53.868 52.037 -0.207 0.000 0.623 14 A CB -0.735 18.197 19.000 -0.113 0.000 0.818 14 A HN 0.666 nan 8.150 nan 0.000 0.443 15 Q N -1.028 118.531 119.800 -0.401 0.000 2.224 15 Q HA -0.091 4.249 4.340 -0.001 0.000 0.203 15 Q C 1.904 177.516 176.000 -0.647 0.000 0.970 15 Q CA 1.667 57.195 55.803 -0.459 0.000 0.865 15 Q CB -0.177 28.460 28.738 -0.170 0.000 0.922 15 Q HN 0.718 nan 8.270 nan 0.000 0.445 16 T N -0.628 113.448 114.554 -0.798 0.000 2.901 16 T HA -0.039 4.311 4.350 -0.001 0.000 0.252 16 T C 0.853 174.599 174.700 -1.591 0.000 1.035 16 T CA 0.856 62.288 62.100 -1.113 0.000 1.142 16 T CB -0.066 68.030 68.868 -1.287 0.000 0.869 16 T HN 0.262 nan 8.240 nan 0.000 0.442 17 Y N 0.134 119.818 120.300 -1.026 0.000 2.458 17 Y HA 0.303 4.852 4.550 -0.001 0.000 0.256 17 Y C 0.508 175.915 175.900 -0.821 0.000 1.159 17 Y CA -1.006 56.537 58.100 -0.929 0.000 1.261 17 Y CB -0.672 37.274 38.460 -0.857 0.000 1.119 17 Y HN 0.427 nan 8.280 nan 0.000 0.524 18 H N -0.070 118.669 119.070 -0.553 0.000 2.862 18 H HA -0.193 4.363 4.556 -0.001 0.000 0.290 18 H C -0.107 175.183 175.328 -0.064 0.000 1.211 18 H CA 0.732 56.390 56.048 -0.649 0.000 1.140 18 H CB -1.706 27.889 29.762 -0.278 0.000 1.341 18 H HN 0.462 nan 8.280 nan 0.000 0.392 19 K N -0.852 119.583 120.400 0.060 0.000 2.615 19 K HA 0.584 4.904 4.320 -0.001 0.000 0.291 19 K C -1.241 175.489 176.600 0.216 0.000 1.017 19 K CA -1.141 55.287 56.287 0.235 0.000 0.882 19 K CB 1.670 34.309 32.500 0.230 0.000 1.522 19 K HN 0.010 nan 8.250 nan 0.000 0.412 20 L N 1.166 122.470 121.223 0.135 0.000 2.421 20 L HA 0.441 4.780 4.340 -0.001 0.000 0.263 20 L C -2.055 174.824 176.870 0.016 0.000 1.122 20 L CA -2.135 52.703 54.840 -0.003 0.000 0.804 20 L CB 0.830 42.807 42.059 -0.137 0.000 1.150 20 L HN 0.557 nan 8.230 nan 0.000 0.457 21 P HA 0.005 nan 4.420 nan 0.000 0.271 21 P C -0.192 177.084 177.300 -0.040 0.000 1.233 21 P CA -0.253 62.563 63.100 -0.472 0.000 0.789 21 P CB 0.461 31.819 31.700 -0.570 0.000 0.951 22 D N 0.716 121.061 120.400 -0.091 0.000 2.221 22 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 22 D C 1.146 177.412 176.300 -0.057 0.000 0.982 22 D CA 1.171 55.149 54.000 -0.036 0.000 0.857 22 D CB -0.428 40.340 40.800 -0.052 0.000 0.934 22 D HN 0.536 nan 8.370 nan 0.000 0.475 23 N N 0.057 118.676 118.700 -0.136 0.000 2.515 23 N HA -0.156 4.584 4.740 -0.001 0.000 0.191 23 N C -0.187 175.087 175.510 -0.394 0.000 1.182 23 N CA 0.113 53.013 53.050 -0.251 0.000 0.879 23 N CB -0.308 37.992 38.487 -0.311 0.000 0.984 23 N HN 0.192 nan 8.380 nan 0.000 0.453 24 Y N 1.242 121.502 120.300 -0.066 0.000 2.361 24 Y HA 0.519 5.068 4.550 -0.001 0.000 0.332 24 Y C 0.716 176.593 175.900 -0.039 0.000 1.101 24 Y CA -1.045 57.023 58.100 -0.052 0.000 1.137 24 Y CB 1.318 39.764 38.460 -0.023 0.000 1.207 24 Y HN -0.029 nan 8.280 nan 0.000 0.463 25 I N -0.932 119.685 120.570 0.079 0.000 2.865 25 I HA 0.698 4.867 4.170 -0.001 0.000 0.302 25 I C -0.132 176.012 176.117 0.045 0.000 1.140 25 I CA -1.113 60.212 61.300 0.042 0.000 1.021 25 I CB 2.213 40.201 38.000 -0.020 0.000 1.233 25 I HN 0.551 nan 8.210 nan 0.000 0.427 26 T N 0.144 114.733 114.554 0.060 0.000 2.754 26 T HA 0.340 4.689 4.350 -0.001 0.000 0.286 26 T C 0.808 175.531 174.700 0.039 0.000 0.997 26 T CA -0.541 61.597 62.100 0.064 0.000 0.982 26 T CB 1.025 69.944 68.868 0.084 0.000 1.027 26 T HN 0.757 nan 8.240 nan 0.000 0.529 27 K N 0.289 120.735 120.400 0.076 0.000 2.147 27 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 27 K C 2.687 179.420 176.600 0.222 0.000 1.049 27 K CA 1.296 57.680 56.287 0.161 0.000 0.936 27 K CB -0.368 32.300 32.500 0.279 0.000 0.722 27 K HN 0.495 nan 8.250 nan 0.000 0.446 28 S N 1.681 117.471 115.700 0.150 0.000 2.368 28 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 28 S C 1.877 176.547 174.600 0.115 0.000 1.029 28 S CA 1.472 59.749 58.200 0.128 0.000 0.988 28 S CB -0.144 63.111 63.200 0.091 0.000 0.838 28 S HN 0.458 nan 8.310 nan 0.000 0.462 29 E N 1.928 122.183 120.200 0.091 0.000 2.107 29 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 29 E C 2.254 178.908 176.600 0.090 0.000 0.982 29 E CA 0.967 57.411 56.400 0.074 0.000 0.809 29 E CB -0.400 29.331 29.700 0.053 0.000 0.756 29 E HN 0.459 nan 8.360 nan 0.000 0.459 30 A N 2.063 124.941 122.820 0.097 0.000 1.865 30 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 30 A C 2.270 180.033 177.584 0.299 0.000 1.191 30 A CA 1.860 53.977 52.037 0.133 0.000 0.623 30 A CB -0.689 18.281 19.000 -0.050 0.000 0.826 30 A HN 0.242 nan 8.150 nan 0.000 0.444 31 Q N -0.930 119.082 119.800 0.353 0.000 2.077 31 Q HA -0.192 4.147 4.340 -0.001 0.000 0.206 31 Q C 2.417 178.503 176.000 0.143 0.000 0.989 31 Q CA 1.573 57.525 55.803 0.249 0.000 0.853 31 Q CB -0.409 28.441 28.738 0.187 0.000 0.907 31 Q HN 0.702 nan 8.270 nan 0.000 0.418 32 A N 0.427 123.318 122.820 0.119 0.000 2.019 32 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 32 A C 1.872 179.500 177.584 0.073 0.000 1.164 32 A CA 1.025 53.110 52.037 0.079 0.000 0.644 32 A CB -0.367 18.673 19.000 0.067 0.000 0.805 32 A HN 0.309 nan 8.150 nan 0.000 0.449 33 L N -1.998 119.278 121.223 0.089 0.000 2.558 33 L HA 0.228 4.568 4.340 -0.001 0.000 0.225 33 L C 1.569 178.490 176.870 0.086 0.000 1.128 33 L CA 0.650 55.535 54.840 0.076 0.000 0.868 33 L CB 0.248 42.349 42.059 0.070 0.000 1.006 33 L HN 0.579 nan 8.230 nan 0.000 0.454 34 G N -1.683 107.182 108.800 0.108 0.000 2.183 34 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.168 34 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.168 34 G C -0.298 174.688 174.900 0.144 0.000 1.008 34 G CA -0.563 44.595 45.100 0.097 0.000 0.677 34 G HN 0.185 nan 8.290 nan 0.000 0.498 35 W N 2.062 123.362 121.300 -0.001 0.000 2.308 35 W HA 0.522 5.181 4.660 -0.001 0.000 0.324 35 W C -0.181 176.339 176.519 0.002 0.000 1.387 35 W CA -0.483 56.858 57.345 -0.005 0.000 1.250 35 W CB 0.859 30.314 29.460 -0.008 0.000 1.257 35 W HN 0.278 nan 8.180 nan 0.000 0.554 36 V N 9.383 129.040 119.914 -0.430 0.000 2.349 36 V HA 0.324 4.443 4.120 -0.001 0.000 0.284 36 V C 1.088 176.741 176.094 -0.735 0.000 1.014 36 V CA -0.215 61.772 62.300 -0.522 0.000 0.826 36 V CB 0.242 31.936 31.823 -0.216 0.000 1.009 36 V HN 0.855 nan 8.190 nan 0.000 0.431 37 A N 3.747 125.908 122.820 -1.097 0.000 1.884 37 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 37 A C 2.271 179.805 177.584 -0.084 0.000 1.197 37 A CA 2.710 54.339 52.037 -0.679 0.000 0.637 37 A CB -0.525 18.131 19.000 -0.573 0.000 0.827 37 A HN 0.701 nan 8.150 nan 0.000 0.450 38 S N -0.652 115.011 115.700 -0.062 0.000 2.469 38 S HA -0.084 4.385 4.470 -0.001 0.000 0.238 38 S C 1.672 176.404 174.600 0.219 0.000 0.998 38 S CA 1.388 59.666 58.200 0.131 0.000 0.957 38 S CB -0.156 63.062 63.200 0.030 0.000 0.764 38 S HN 0.624 nan 8.310 nan 0.000 0.514 39 K N 0.101 120.512 120.400 0.019 0.000 2.379 39 K HA 0.171 4.491 4.320 -0.001 0.000 0.194 39 K C 1.188 177.581 176.600 -0.344 0.000 1.031 39 K CA 0.457 56.708 56.287 -0.059 0.000 1.037 39 K CB 0.153 32.610 32.500 -0.072 0.000 0.824 39 K HN 0.340 nan 8.250 nan 0.000 0.516 40 G N 3.636 112.088 108.800 -0.581 0.000 2.273 40 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.280 40 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.280 40 G C 0.153 174.872 174.900 -0.301 0.000 1.047 40 G CA 0.702 45.226 45.100 -0.960 0.000 0.869 40 G HN 0.507 nan 8.290 nan 0.000 0.502 41 N N -0.384 118.291 118.700 -0.043 0.000 2.238 41 N HA 0.210 4.950 4.740 -0.001 0.000 0.222 41 N C 1.678 177.301 175.510 0.188 0.000 1.133 41 N CA 0.246 53.330 53.050 0.057 0.000 0.854 41 N CB 0.145 38.653 38.487 0.035 0.000 1.041 41 N HN 0.438 nan 8.380 nan 0.000 0.510 42 L N 0.988 122.390 121.223 0.298 0.000 2.043 42 L HA -0.009 4.330 4.340 -0.001 0.000 0.212 42 L C 2.055 178.992 176.870 0.113 0.000 1.075 42 L CA 1.951 56.876 54.840 0.142 0.000 0.752 42 L CB -0.717 41.188 42.059 -0.257 0.000 0.891 42 L HN 0.288 nan 8.230 nan 0.000 0.432 43 A N -1.641 121.278 122.820 0.163 0.000 2.235 43 A HA -0.071 4.249 4.320 -0.001 0.000 0.208 43 A C 1.713 179.322 177.584 0.041 0.000 1.172 43 A CA 1.130 53.221 52.037 0.090 0.000 0.786 43 A CB -0.574 18.451 19.000 0.043 0.000 0.804 43 A HN 0.540 nan 8.150 nan 0.000 0.479 44 D N -0.436 119.994 120.400 0.050 0.000 2.201 44 D HA -0.054 4.586 4.640 -0.001 0.000 0.209 44 D C 2.132 178.453 176.300 0.035 0.000 0.961 44 D CA 1.808 55.827 54.000 0.031 0.000 0.861 44 D CB -0.054 40.762 40.800 0.027 0.000 0.997 44 D HN 0.441 nan 8.370 nan 0.000 0.486 45 V N -1.822 118.126 119.914 0.057 0.000 3.354 45 V HA 0.503 4.622 4.120 -0.001 0.000 0.258 45 V C 0.872 176.988 176.094 0.036 0.000 1.159 45 V CA 0.715 63.047 62.300 0.054 0.000 1.125 45 V CB 0.063 31.938 31.823 0.087 0.000 0.774 45 V HN 0.081 nan 8.190 nan 0.000 0.464 46 A N 1.135 123.970 122.820 0.026 0.000 3.474 46 A HA 0.634 4.954 4.320 -0.001 0.000 0.251 46 A C -2.807 174.772 177.584 -0.008 0.000 1.062 46 A CA -0.998 51.039 52.037 -0.001 0.000 0.945 46 A CB -0.033 18.954 19.000 -0.021 0.000 1.296 46 A HN 0.367 nan 8.150 nan 0.000 0.592 47 P HA 0.202 nan 4.420 nan 0.000 0.264 47 P C 1.248 178.530 177.300 -0.031 0.000 1.179 47 P CA 2.259 65.351 63.100 -0.013 0.000 0.763 47 P CB 0.718 32.408 31.700 -0.017 0.000 0.806 48 G N 1.102 109.878 108.800 -0.040 0.000 2.267 48 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 48 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 48 G C 0.151 174.995 174.900 -0.093 0.000 0.998 48 G CA 0.268 45.328 45.100 -0.066 0.000 0.620 48 G HN 0.554 nan 8.290 nan 0.000 0.529 49 K N 1.005 121.351 120.400 -0.090 0.000 2.098 49 K HA 0.830 5.149 4.320 -0.001 0.000 0.257 49 K C 0.138 176.629 176.600 -0.182 0.000 0.999 49 K CA -0.335 55.855 56.287 -0.161 0.000 0.924 49 K CB 1.525 33.940 32.500 -0.141 0.000 1.028 49 K HN 0.221 nan 8.250 nan 0.000 0.466 50 S N 0.820 116.311 115.700 -0.348 0.000 2.569 50 S HA 0.510 4.979 4.470 -0.001 0.000 0.280 50 S C -0.563 173.872 174.600 -0.274 0.000 1.111 50 S CA -0.840 57.140 58.200 -0.367 0.000 0.887 50 S CB 1.192 64.166 63.200 -0.376 0.000 1.095 50 S HN 0.275 nan 8.310 nan 0.000 0.476 51 I N 2.504 122.906 120.570 -0.279 0.000 2.471 51 I HA 0.545 4.714 4.170 -0.001 0.000 0.286 51 I C 0.901 177.116 176.117 0.163 0.000 1.079 51 I CA 0.558 61.761 61.300 -0.163 0.000 1.398 51 I CB -0.082 37.736 38.000 -0.304 0.000 1.403 51 I HN 0.834 nan 8.210 nan 0.000 0.530 52 G N 2.683 111.626 108.800 0.239 0.000 2.616 52 G HA2 0.521 4.480 3.960 -0.001 0.000 0.294 52 G HA3 0.521 4.480 3.960 -0.001 0.000 0.294 52 G C -0.008 174.991 174.900 0.165 0.000 1.489 52 G CA 0.117 45.346 45.100 0.215 0.000 0.836 52 G HN 0.940 nan 8.290 nan 0.000 0.527 53 G N -0.078 108.822 108.800 0.167 0.000 2.201 53 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.212 53 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.212 53 G C -0.048 174.936 174.900 0.140 0.000 0.994 53 G CA 0.343 45.560 45.100 0.195 0.000 0.644 53 G HN 0.793 nan 8.290 nan 0.000 0.508 54 D N 1.013 121.488 120.400 0.125 0.000 2.313 54 D HA 0.379 5.019 4.640 -0.001 0.000 0.247 54 D C 1.132 177.485 176.300 0.089 0.000 1.094 54 D CA -0.266 53.796 54.000 0.104 0.000 0.925 54 D CB 1.019 41.891 40.800 0.120 0.000 1.188 54 D HN 0.088 nan 8.370 nan 0.000 0.430 55 I N 1.486 122.097 120.570 0.067 0.000 2.710 55 I HA -0.043 4.126 4.170 -0.001 0.000 0.286 55 I C 0.184 176.374 176.117 0.122 0.000 1.181 55 I CA 0.260 61.597 61.300 0.061 0.000 1.430 55 I CB -0.131 37.883 38.000 0.024 0.000 1.367 55 I HN 0.221 nan 8.210 nan 0.000 0.577 56 F N 5.689 125.628 119.950 -0.017 0.000 2.426 56 F HA 0.197 4.724 4.527 -0.001 0.000 0.348 56 F C 1.298 177.075 175.800 -0.040 0.000 1.124 56 F CA -0.524 57.449 58.000 -0.046 0.000 1.008 56 F CB 1.572 40.549 39.000 -0.039 0.000 1.139 56 F HN 0.556 nan 8.300 nan 0.000 0.452 57 S N 3.653 119.006 115.700 -0.578 0.000 2.428 57 S HA -0.118 4.351 4.470 -0.001 0.000 0.230 57 S C 1.026 175.378 174.600 -0.414 0.000 1.014 57 S CA 1.150 59.112 58.200 -0.396 0.000 0.957 57 S CB -0.551 62.454 63.200 -0.325 0.000 0.784 57 S HN 0.889 nan 8.310 nan 0.000 0.499 58 N N 0.935 119.203 118.700 -0.719 0.000 2.754 58 N HA -0.167 4.572 4.740 -0.001 0.000 0.248 58 N C 0.501 175.872 175.510 -0.233 0.000 1.093 58 N CA 0.857 53.705 53.050 -0.337 0.000 0.699 58 N CB -1.684 36.693 38.487 -0.184 0.000 1.016 58 N HN 0.636 nan 8.380 nan 0.000 0.552 59 R N 0.054 120.390 120.500 -0.273 0.000 2.152 59 R HA -0.046 4.294 4.340 -0.001 0.000 0.232 59 R C 1.108 177.348 176.300 -0.099 0.000 1.117 59 R CA 1.499 57.501 56.100 -0.163 0.000 0.981 59 R CB -0.040 30.158 30.300 -0.170 0.000 0.870 59 R HN 0.549 nan 8.270 nan 0.000 0.451 60 E N -0.588 119.563 120.200 -0.081 0.000 2.478 60 E HA 0.037 4.387 4.350 -0.001 0.000 0.194 60 E C 0.733 177.322 176.600 -0.019 0.000 1.045 60 E CA 0.323 56.709 56.400 -0.023 0.000 0.868 60 E CB 0.464 30.180 29.700 0.027 0.000 0.885 60 E HN 0.475 nan 8.360 nan 0.000 0.505 61 G N 2.331 111.099 108.800 -0.052 0.000 2.225 61 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.267 61 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.267 61 G C 0.736 175.590 174.900 -0.076 0.000 1.024 61 G CA 0.836 45.896 45.100 -0.066 0.000 0.784 61 G HN 0.269 nan 8.290 nan 0.000 0.507 62 K N -1.103 119.254 120.400 -0.071 0.000 2.288 62 K HA 0.189 4.508 4.320 -0.001 0.000 0.201 62 K C 1.180 177.604 176.600 -0.293 0.000 1.048 62 K CA 0.519 56.774 56.287 -0.053 0.000 0.956 62 K CB 0.190 32.800 32.500 0.184 0.000 0.746 62 K HN 0.471 nan 8.250 nan 0.000 0.461 63 L N 2.200 123.088 121.223 -0.559 0.000 2.334 63 L HA 0.310 4.650 4.340 -0.001 0.000 0.275 63 L C -2.319 174.301 176.870 -0.416 0.000 1.036 63 L CA -2.672 51.636 54.840 -0.886 0.000 0.807 63 L CB 0.884 41.898 42.059 -1.740 0.000 1.231 63 L HN -0.153 nan 8.230 nan 0.000 0.438 64 P HA 0.066 nan 4.420 nan 0.000 0.264 64 P C -0.191 177.250 177.300 0.235 0.000 1.193 64 P CA -0.022 63.116 63.100 0.063 0.000 0.763 64 P CB 0.565 32.346 31.700 0.135 0.000 0.810 65 G N 1.232 110.114 108.800 0.137 0.000 2.488 65 G HA2 0.628 4.587 3.960 -0.001 0.000 0.318 65 G HA3 0.628 4.587 3.960 -0.001 0.000 0.318 65 G C -1.047 173.894 174.900 0.067 0.000 1.188 65 G CA -0.427 44.757 45.100 0.140 0.000 0.944 65 G HN 0.577 nan 8.290 nan 0.000 0.495 66 K N -0.414 120.003 120.400 0.028 0.000 2.636 66 K HA 0.386 4.706 4.320 -0.001 0.000 0.268 66 K C -0.361 176.219 176.600 -0.033 0.000 0.958 66 K CA -0.595 55.685 56.287 -0.012 0.000 0.875 66 K CB 0.984 33.465 32.500 -0.033 0.000 1.382 66 K HN 0.895 nan 8.250 nan 0.000 0.405 67 S N 1.395 117.077 115.700 -0.029 0.000 2.673 67 S HA 0.335 4.805 4.470 -0.001 0.000 0.308 67 S C 1.421 175.989 174.600 -0.055 0.000 1.246 67 S CA 1.634 59.813 58.200 -0.034 0.000 1.077 67 S CB 0.108 63.292 63.200 -0.027 0.000 0.814 67 S HN 2.008 nan 8.310 nan 0.000 0.503 68 G N 3.100 111.864 108.800 -0.060 0.000 2.155 68 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 68 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 68 G C 0.084 174.908 174.900 -0.127 0.000 0.983 68 G CA 0.499 45.551 45.100 -0.080 0.000 0.676 68 G HN 0.769 nan 8.290 nan 0.000 0.528 69 R N 0.708 121.119 120.500 -0.148 0.000 2.265 69 R HA 0.530 4.869 4.340 -0.001 0.000 0.314 69 R C -0.499 175.634 176.300 -0.278 0.000 1.053 69 R CA 0.079 56.022 56.100 -0.261 0.000 0.931 69 R CB 0.527 30.647 30.300 -0.300 0.000 1.024 69 R HN 0.085 nan 8.270 nan 0.000 0.457 70 T N 4.218 118.561 114.554 -0.352 0.000 2.859 70 T HA 0.348 4.697 4.350 -0.001 0.000 0.281 70 T C -1.168 173.291 174.700 -0.401 0.000 1.005 70 T CA -0.264 61.680 62.100 -0.261 0.000 1.025 70 T CB 0.688 69.430 68.868 -0.209 0.000 0.977 70 T HN 0.518 nan 8.240 nan 0.000 0.458 71 W N 1.674 122.882 121.300 -0.154 0.000 2.666 71 W HA 0.671 5.330 4.660 -0.001 0.000 0.334 71 W C 0.419 176.808 176.519 -0.216 0.000 1.051 71 W CA -0.864 56.370 57.345 -0.184 0.000 1.224 71 W CB 1.379 30.805 29.460 -0.056 0.000 1.405 71 W HN 0.353 nan 8.180 nan 0.000 0.513 72 R N 1.319 121.704 120.500 -0.192 0.000 2.867 72 R HA 0.505 4.844 4.340 -0.001 0.000 0.268 72 R C -0.864 175.266 176.300 -0.285 0.000 1.014 72 R CA -1.165 54.735 56.100 -0.334 0.000 0.946 72 R CB 2.613 32.535 30.300 -0.629 0.000 1.208 72 R HN 0.597 nan 8.270 nan 0.000 0.477 73 E N 0.392 120.588 120.200 -0.007 0.000 2.359 73 E HA 0.824 5.174 4.350 -0.001 0.000 0.266 73 E C -1.578 175.159 176.600 0.228 0.000 0.920 73 E CA -1.288 55.200 56.400 0.148 0.000 0.788 73 E CB 2.265 32.078 29.700 0.189 0.000 1.279 73 E HN 0.549 nan 8.360 nan 0.000 0.438 74 A N 1.654 124.599 122.820 0.209 0.000 2.520 74 A HA 0.471 4.790 4.320 -0.001 0.000 0.298 74 A C -1.615 176.045 177.584 0.127 0.000 1.051 74 A CA -0.966 51.123 52.037 0.088 0.000 0.690 74 A CB 1.422 20.270 19.000 -0.253 0.000 1.281 74 A HN 0.617 nan 8.150 nan 0.000 0.402 75 D N 1.379 121.889 120.400 0.183 0.000 2.350 75 D HA 0.481 5.121 4.640 -0.001 0.000 0.249 75 D C -0.001 176.373 176.300 0.123 0.000 1.119 75 D CA 0.478 54.549 54.000 0.118 0.000 0.886 75 D CB 0.732 41.560 40.800 0.048 0.000 1.195 75 D HN 0.302 nan 8.370 nan 0.000 0.437 76 I N 2.280 122.827 120.570 -0.038 0.000 2.569 76 I HA 0.211 4.380 4.170 -0.001 0.000 0.296 76 I C 0.504 176.513 176.117 -0.180 0.000 1.028 76 I CA -0.581 60.590 61.300 -0.216 0.000 1.082 76 I CB 1.569 39.132 38.000 -0.729 0.000 1.264 76 I HN 0.358 nan 8.210 nan 0.000 0.429 77 N N 2.505 121.108 118.700 -0.161 0.000 2.800 77 N HA -0.287 4.452 4.740 -0.001 0.000 0.250 77 N C -0.463 175.034 175.510 -0.021 0.000 1.078 77 N CA 0.767 53.756 53.050 -0.102 0.000 0.804 77 N CB -1.629 36.789 38.487 -0.116 0.000 1.135 77 N HN 0.668 nan 8.380 nan 0.000 0.565 78 Y N 1.192 121.432 120.300 -0.100 0.000 2.319 78 Y HA 0.382 4.932 4.550 -0.001 0.000 0.328 78 Y C 1.843 177.690 175.900 -0.089 0.000 1.133 78 Y CA 1.144 59.196 58.100 -0.080 0.000 1.265 78 Y CB 0.828 39.239 38.460 -0.081 0.000 1.218 78 Y HN 0.187 nan 8.280 nan 0.000 0.508 79 T N -0.382 113.674 114.554 -0.830 0.000 3.232 79 T HA 0.346 4.695 4.350 -0.001 0.000 0.259 79 T C 0.045 174.237 174.700 -0.847 0.000 0.987 79 T CA 0.472 62.214 62.100 -0.596 0.000 1.096 79 T CB -0.388 68.296 68.868 -0.306 0.000 1.131 79 T HN 0.725 nan 8.240 nan 0.000 0.445 80 S N -0.684 114.453 115.700 -0.938 0.000 2.587 80 S HA 0.682 5.151 4.470 -0.001 0.000 0.269 80 S C 0.278 174.725 174.600 -0.255 0.000 1.154 80 S CA -0.048 57.829 58.200 -0.538 0.000 0.824 80 S CB 1.142 64.206 63.200 -0.226 0.000 1.118 80 S HN 1.853 nan 8.310 nan 0.000 0.462 81 G N 0.552 109.348 108.800 -0.006 0.000 2.568 81 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.222 81 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.222 81 G C -0.629 174.360 174.900 0.147 0.000 1.321 81 G CA -0.362 44.753 45.100 0.026 0.000 0.893 81 G HN 1.147 nan 8.290 nan 0.000 0.569 82 F N 1.798 121.894 119.950 0.245 0.000 2.545 82 F HA 0.435 4.962 4.527 -0.001 0.000 0.348 82 F C 1.898 177.900 175.800 0.337 0.000 1.163 82 F CA 0.351 58.513 58.000 0.270 0.000 1.331 82 F CB 0.426 39.539 39.000 0.187 0.000 1.138 82 F HN 0.471 nan 8.300 nan 0.000 0.602 83 R N 1.805 122.583 120.500 0.464 0.000 2.679 83 R HA 0.049 4.389 4.340 -0.001 0.000 0.268 83 R C 0.209 176.701 176.300 0.319 0.000 1.044 83 R CA -0.417 55.866 56.100 0.305 0.000 1.105 83 R CB 0.121 30.531 30.300 0.184 0.000 0.989 83 R HN 0.688 nan 8.270 nan 0.000 0.447 84 N N -0.301 118.542 118.700 0.239 0.000 2.443 84 N HA -0.008 4.732 4.740 -0.001 0.000 0.294 84 N C 0.267 175.731 175.510 -0.077 0.000 1.289 84 N CA -0.374 52.750 53.050 0.123 0.000 0.966 84 N CB 0.235 38.783 38.487 0.101 0.000 1.122 84 N HN 0.465 nan 8.380 nan 0.000 0.569 85 S N -3.168 112.388 115.700 -0.239 0.000 2.557 85 S HA 0.191 4.660 4.470 -0.001 0.000 0.223 85 S C -0.748 173.598 174.600 -0.425 0.000 0.969 85 S CA -0.606 57.180 58.200 -0.689 0.000 0.927 85 S CB -0.489 62.340 63.200 -0.618 0.000 0.806 85 S HN 0.477 nan 8.310 nan 0.000 0.489 86 D N 2.693 122.983 120.400 -0.184 0.000 2.198 86 D HA 0.513 5.152 4.640 -0.001 0.000 0.245 86 D C 0.129 176.408 176.300 -0.034 0.000 1.079 86 D CA -0.149 53.838 54.000 -0.023 0.000 0.854 86 D CB 0.899 41.727 40.800 0.045 0.000 1.148 86 D HN 0.191 nan 8.370 nan 0.000 0.456 87 R N 1.534 122.075 120.500 0.068 0.000 2.707 87 R HA 0.529 4.868 4.340 -0.001 0.000 0.272 87 R C -0.746 175.737 176.300 0.305 0.000 1.011 87 R CA -0.785 55.370 56.100 0.092 0.000 0.893 87 R CB 2.295 32.579 30.300 -0.028 0.000 1.233 87 R HN 0.419 nan 8.270 nan 0.000 0.464 88 I N 2.575 123.321 120.570 0.292 0.000 2.441 88 I HA 0.338 4.508 4.170 -0.001 0.000 0.295 88 I C -0.923 175.399 176.117 0.342 0.000 0.994 88 I CA -1.046 60.482 61.300 0.379 0.000 1.144 88 I CB 1.370 39.590 38.000 0.365 0.000 1.314 88 I HN 0.245 nan 8.210 nan 0.000 0.445 89 L N 8.382 129.819 121.223 0.357 0.000 2.305 89 L HA 0.431 4.771 4.340 -0.001 0.000 0.284 89 L C -1.116 176.095 176.870 0.569 0.000 1.013 89 L CA -0.602 54.413 54.840 0.292 0.000 0.819 89 L CB 1.254 43.291 42.059 -0.037 0.000 1.227 89 L HN 0.499 nan 8.230 nan 0.000 0.417 90 Y N 0.842 121.387 120.300 0.408 0.000 2.442 90 Y HA 0.688 5.237 4.550 -0.001 0.000 0.344 90 Y C 0.053 175.926 175.900 -0.045 0.000 0.976 90 Y CA -1.249 57.015 58.100 0.273 0.000 1.040 90 Y CB 1.202 39.814 38.460 0.254 0.000 1.228 90 Y HN 0.559 nan 8.280 nan 0.000 0.451 91 S N 0.732 116.159 115.700 -0.454 0.000 2.693 91 S HA 0.261 4.730 4.470 -0.001 0.000 0.276 91 S C 0.940 175.033 174.600 -0.844 0.000 1.192 91 S CA -0.174 57.436 58.200 -0.984 0.000 0.994 91 S CB 1.213 63.555 63.200 -1.431 0.000 1.012 91 S HN 0.997 nan 8.310 nan 0.000 0.550 92 S N 0.071 115.299 115.700 -0.785 0.000 2.440 92 S HA -0.145 4.325 4.470 -0.001 0.000 0.238 92 S C 0.744 174.822 174.600 -0.871 0.000 1.010 92 S CA 1.054 58.806 58.200 -0.746 0.000 0.972 92 S CB -0.789 62.144 63.200 -0.446 0.000 0.774 92 S HN 0.906 nan 8.310 nan 0.000 0.501 93 D N -0.877 119.106 120.400 -0.694 0.000 2.525 93 D HA 0.076 4.716 4.640 -0.001 0.000 0.229 93 D C -0.508 175.649 176.300 -0.239 0.000 1.202 93 D CA -0.896 52.854 54.000 -0.417 0.000 0.828 93 D CB -1.436 39.231 40.800 -0.222 0.000 1.008 93 D HN 0.565 nan 8.370 nan 0.000 0.493 94 W N 0.250 121.529 121.300 -0.036 0.000 5.538 94 W HA -0.247 4.413 4.660 -0.000 0.000 0.377 94 W C -0.426 176.121 176.519 0.047 0.000 1.406 94 W CA -0.343 57.024 57.345 0.037 0.000 0.940 94 W CB -2.390 27.106 29.460 0.060 0.000 2.536 94 W HN 0.099 nan 8.180 nan 0.000 1.504 95 L N 1.627 122.898 121.223 0.080 0.000 2.371 95 L HA 0.417 4.756 4.340 -0.001 0.000 0.272 95 L C 0.986 178.073 176.870 0.361 0.000 1.124 95 L CA -0.634 54.328 54.840 0.203 0.000 0.816 95 L CB 0.329 42.558 42.059 0.283 0.000 1.129 95 L HN -0.085 nan 8.230 nan 0.000 0.448 96 I N 2.682 123.459 120.570 0.344 0.000 2.436 96 I HA 0.378 4.548 4.170 -0.001 0.000 0.289 96 I C -0.795 175.448 176.117 0.210 0.000 1.010 96 I CA -0.490 61.030 61.300 0.366 0.000 1.098 96 I CB 1.484 39.635 38.000 0.253 0.000 1.266 96 I HN 0.435 nan 8.210 nan 0.000 0.434 97 Y N 4.488 124.939 120.300 0.251 0.000 2.602 97 Y HA 0.555 5.105 4.550 -0.001 0.000 0.342 97 Y C 0.064 176.066 175.900 0.169 0.000 1.029 97 Y CA -0.872 57.322 58.100 0.157 0.000 1.080 97 Y CB 2.303 40.792 38.460 0.048 0.000 1.284 97 Y HN 0.494 nan 8.280 nan 0.000 0.485 98 K N -0.590 119.961 120.400 0.251 0.000 2.443 98 K HA 0.850 5.169 4.320 -0.001 0.000 0.251 98 K C -1.491 175.179 176.600 0.116 0.000 0.972 98 K CA -0.859 55.500 56.287 0.120 0.000 0.833 98 K CB 2.493 34.752 32.500 -0.402 0.000 1.317 98 K HN 0.558 nan 8.250 nan 0.000 0.441 99 T N 0.073 114.637 114.554 0.016 0.000 2.952 99 T HA 0.310 4.660 4.350 -0.001 0.000 0.305 99 T C -0.350 174.269 174.700 -0.134 0.000 1.064 99 T CA -0.371 61.600 62.100 -0.214 0.000 1.008 99 T CB 1.434 69.971 68.868 -0.552 0.000 1.078 99 T HN 0.791 nan 8.240 nan 0.000 0.459 100 T N 0.008 114.464 114.554 -0.163 0.000 3.145 100 T HA 0.292 4.641 4.350 -0.001 0.000 0.281 100 T C -0.081 174.529 174.700 -0.150 0.000 1.003 100 T CA -0.114 61.933 62.100 -0.089 0.000 0.901 100 T CB -0.141 68.712 68.868 -0.025 0.000 1.112 100 T HN 0.625 nan 8.240 nan 0.000 0.535 101 D N -0.423 119.846 120.400 -0.217 0.000 2.992 101 D HA 0.151 4.791 4.640 -0.001 0.000 0.372 101 D C -0.260 175.974 176.300 -0.110 0.000 1.374 101 D CA -0.756 53.160 54.000 -0.140 0.000 0.769 101 D CB -1.377 39.369 40.800 -0.089 0.000 1.215 101 D HN 0.402 nan 8.370 nan 0.000 0.473 102 H N 0.032 118.949 119.070 -0.256 0.000 2.748 102 H HA -0.245 4.310 4.556 -0.001 0.000 0.322 102 H C -0.459 174.762 175.328 -0.178 0.000 1.208 102 H CA 0.926 56.794 56.048 -0.300 0.000 1.151 102 H CB -2.032 27.711 29.762 -0.032 0.000 1.505 102 H HN 0.338 nan 8.280 nan 0.000 0.429 103 Y N -3.748 116.460 120.300 -0.154 0.000 4.490 103 Y HA -0.400 4.150 4.550 -0.001 0.000 0.233 103 Y C 1.679 177.386 175.900 -0.321 0.000 1.101 103 Y CA 1.127 59.039 58.100 -0.313 0.000 2.010 103 Y CB -2.135 36.433 38.460 0.181 0.000 1.622 103 Y HN 0.600 nan 8.280 nan 0.000 0.675 104 Q N 0.190 119.873 119.800 -0.194 0.000 2.062 104 Q HA 0.010 4.350 4.340 -0.001 0.000 0.196 104 Q C 1.134 177.027 176.000 -0.178 0.000 0.967 104 Q CA 1.608 57.354 55.803 -0.095 0.000 0.832 104 Q CB 0.305 29.019 28.738 -0.040 0.000 0.899 104 Q HN 0.610 nan 8.270 nan 0.000 0.442 105 T N -2.145 112.203 114.554 -0.344 0.000 2.906 105 T HA 0.646 4.995 4.350 -0.001 0.000 0.295 105 T C -0.838 173.560 174.700 -0.504 0.000 1.061 105 T CA -0.801 61.144 62.100 -0.258 0.000 1.000 105 T CB 1.339 70.143 68.868 -0.107 0.000 1.103 105 T HN -0.046 nan 8.240 nan 0.000 0.486 106 F N -0.027 119.930 119.950 0.012 0.000 2.603 106 F HA 0.743 5.269 4.527 -0.001 0.000 0.317 106 F C 0.311 176.170 175.800 0.098 0.000 1.066 106 F CA -0.738 57.289 58.000 0.045 0.000 0.941 106 F CB 2.909 41.926 39.000 0.029 0.000 1.291 106 F HN 0.673 nan 8.300 nan 0.000 0.472 107 T N 0.928 115.669 114.554 0.311 0.000 2.916 107 T HA 0.268 4.617 4.350 -0.001 0.000 0.298 107 T C -0.966 173.709 174.700 -0.042 0.000 1.031 107 T CA -1.000 61.172 62.100 0.120 0.000 0.993 107 T CB 1.859 70.713 68.868 -0.022 0.000 1.045 107 T HN 0.517 nan 8.240 nan 0.000 0.454 108 K N 2.986 123.222 120.400 -0.275 0.000 2.298 108 K HA 0.359 4.678 4.320 -0.001 0.000 0.280 108 K C 0.698 177.090 176.600 -0.347 0.000 1.032 108 K CA -0.293 55.544 56.287 -0.749 0.000 0.958 108 K CB 0.261 32.336 32.500 -0.709 0.000 0.978 108 K HN 0.741 nan 8.250 nan 0.000 0.472 109 I N -0.017 120.391 120.570 -0.270 0.000 4.327 109 I HA 0.312 4.481 4.170 -0.001 0.000 0.331 109 I C -0.099 175.979 176.117 -0.066 0.000 1.348 109 I CA -0.698 60.527 61.300 -0.125 0.000 1.152 109 I CB 0.404 38.351 38.000 -0.088 0.000 1.151 109 I HN 0.339 nan 8.210 nan 0.000 0.410 110 R N 0.000 120.458 120.500 -0.070 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 110 R CB 0.000 30.327 30.300 0.045 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535