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 1ltt_1_G 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 0.000 177.592 177.584 0.014 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 P HA 0.293 nan 4.420 nan 0.000 0.265 2 P C 0.179 177.487 177.300 0.012 0.000 1.193 2 P CA 0.331 63.442 63.100 0.018 0.000 0.765 2 P CB 0.638 32.357 31.700 0.032 0.000 0.823 3 Q N 0.139 119.943 119.800 0.007 0.000 2.378 3 Q HA 0.082 4.422 4.340 -0.000 0.000 0.216 3 Q C 0.467 176.467 176.000 -0.000 0.000 0.892 3 Q CA 0.672 56.477 55.803 0.003 0.000 0.931 3 Q CB 0.559 29.297 28.738 0.001 0.000 1.086 3 Q HN 0.713 nan 8.270 nan 0.000 0.528 4 T N -3.815 110.739 114.554 -0.001 0.000 2.841 4 T HA 0.365 4.715 4.350 -0.000 0.000 0.296 4 T C 0.667 175.361 174.700 -0.009 0.000 1.166 4 T CA -0.797 61.299 62.100 -0.007 0.000 1.007 4 T CB 0.983 69.845 68.868 -0.010 0.000 1.253 4 T HN 0.032 nan 8.240 nan 0.000 0.511 5 I N 1.041 121.599 120.570 -0.020 0.000 2.394 5 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 5 I C 2.541 178.641 176.117 -0.029 0.000 1.136 5 I CA 2.125 63.407 61.300 -0.031 0.000 1.425 5 I CB -0.202 37.770 38.000 -0.046 0.000 1.079 5 I HN 0.998 nan 8.210 nan 0.000 0.425 6 T N -2.133 112.406 114.554 -0.025 0.000 2.821 6 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 6 T C 1.621 176.317 174.700 -0.008 0.000 1.046 6 T CA 1.339 63.425 62.100 -0.022 0.000 1.139 6 T CB -0.508 68.346 68.868 -0.024 0.000 0.871 6 T HN 0.461 nan 8.240 nan 0.000 0.454 7 E N 0.979 121.178 120.200 -0.002 0.000 2.072 7 E HA 0.016 4.366 4.350 -0.000 0.000 0.191 7 E C 2.206 178.823 176.600 0.029 0.000 0.985 7 E CA 0.935 57.340 56.400 0.008 0.000 0.801 7 E CB -0.321 29.383 29.700 0.006 0.000 0.750 7 E HN 0.399 nan 8.360 nan 0.000 0.452 8 L N 0.572 121.816 121.223 0.035 0.000 2.046 8 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 8 L C 2.553 179.505 176.870 0.136 0.000 1.077 8 L CA 1.169 56.059 54.840 0.084 0.000 0.747 8 L CB -0.204 41.884 42.059 0.049 0.000 0.896 8 L HN 0.299 nan 8.230 nan 0.000 0.432 9 c N -0.844 117.787 118.600 0.051 0.000 2.446 9 c HA -0.120 4.450 4.570 -0.000 0.000 0.277 9 c C 2.954 177.109 174.090 0.108 0.000 1.275 9 c CA 1.307 57.655 56.329 0.030 0.000 1.727 9 c CB -0.723 41.754 42.510 -0.055 0.000 2.010 9 c HN 0.607 nan 8.230 nan 0.000 0.486 10 S N 0.706 116.443 115.700 0.061 0.000 2.537 10 S HA -0.093 4.377 4.470 -0.000 0.000 0.240 10 S C 1.381 175.998 174.600 0.028 0.000 0.981 10 S CA 0.834 59.059 58.200 0.042 0.000 0.948 10 S CB -0.403 62.805 63.200 0.013 0.000 0.759 10 S HN 0.677 nan 8.310 nan 0.000 0.531 11 E N -0.006 120.209 120.200 0.026 0.000 2.489 11 E HA 0.111 4.460 4.350 -0.000 0.000 0.193 11 E C -0.636 175.730 176.600 -0.390 0.000 1.057 11 E CA 0.346 56.628 56.400 -0.197 0.000 0.866 11 E CB 0.162 29.662 29.700 -0.334 0.000 0.916 11 E HN 0.554 nan 8.360 nan 0.000 0.500 12 Y N -0.096 120.229 120.300 0.041 0.000 2.524 12 Y HA 0.375 4.925 4.550 -0.000 0.000 0.344 12 Y C 0.809 176.770 175.900 0.101 0.000 1.012 12 Y CA -1.062 57.101 58.100 0.104 0.000 1.068 12 Y CB 1.114 39.666 38.460 0.153 0.000 1.249 12 Y HN -0.338 nan 8.280 nan 0.000 0.468 13 R N 1.027 121.691 120.500 0.273 0.000 2.490 13 R HA 0.214 4.554 4.340 -0.000 0.000 0.278 13 R C -0.320 176.142 176.300 0.269 0.000 1.069 13 R CA -0.349 55.870 56.100 0.198 0.000 1.080 13 R CB 0.291 30.683 30.300 0.153 0.000 1.030 13 R HN 0.941 nan 8.270 nan 0.000 0.491 14 N N -0.851 117.964 118.700 0.192 0.000 2.780 14 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 14 N C -0.692 174.954 175.510 0.226 0.000 1.102 14 N CA 1.069 54.245 53.050 0.210 0.000 0.697 14 N CB -0.966 37.669 38.487 0.246 0.000 1.028 14 N HN 0.772 nan 8.380 nan 0.000 0.554 15 T N -2.750 111.872 114.554 0.113 0.000 2.938 15 T HA 0.664 5.014 4.350 -0.000 0.000 0.285 15 T C -0.384 174.322 174.700 0.010 0.000 1.028 15 T CA -0.727 61.359 62.100 -0.023 0.000 1.005 15 T CB 2.965 71.743 68.868 -0.150 0.000 1.157 15 T HN 0.226 nan 8.240 nan 0.000 0.550 16 Q N 0.149 119.945 119.800 -0.007 0.000 2.438 16 Q HA 0.423 4.762 4.340 -0.000 0.000 0.272 16 Q C -1.882 174.108 176.000 -0.017 0.000 0.994 16 Q CA -0.831 54.962 55.803 -0.017 0.000 0.887 16 Q CB 2.063 30.810 28.738 0.016 0.000 1.432 16 Q HN 0.684 nan 8.270 nan 0.000 0.392 17 I N 3.669 124.193 120.570 -0.077 0.000 2.365 17 I HA 0.259 4.429 4.170 -0.000 0.000 0.291 17 I C -0.947 175.099 176.117 -0.119 0.000 1.004 17 I CA -0.151 61.114 61.300 -0.059 0.000 1.311 17 I CB 0.461 38.420 38.000 -0.070 0.000 1.401 17 I HN 0.647 nan 8.210 nan 0.000 0.491 18 Y N 3.593 123.834 120.300 -0.097 0.000 2.341 18 Y HA 0.240 4.790 4.550 -0.000 0.000 0.338 18 Y C 0.689 176.519 175.900 -0.116 0.000 0.965 18 Y CA -0.647 57.407 58.100 -0.077 0.000 1.108 18 Y CB 1.778 40.196 38.460 -0.069 0.000 1.180 18 Y HN 0.375 nan 8.280 nan 0.000 0.458 19 T N 5.654 120.224 114.554 0.028 0.000 2.782 19 T HA 0.190 4.539 4.350 -0.000 0.000 0.298 19 T C 1.251 175.927 174.700 -0.039 0.000 0.944 19 T CA -0.066 62.022 62.100 -0.020 0.000 1.001 19 T CB 0.019 68.869 68.868 -0.030 0.000 0.932 19 T HN 0.464 nan 8.240 nan 0.000 0.524 20 I N 2.565 123.064 120.570 -0.119 0.000 2.368 20 I HA 0.038 4.207 4.170 -0.000 0.000 0.238 20 I C 1.648 177.669 176.117 -0.160 0.000 1.076 20 I CA 0.782 61.936 61.300 -0.242 0.000 1.397 20 I CB -0.935 36.753 38.000 -0.520 0.000 1.141 20 I HN 0.793 nan 8.210 nan 0.000 0.430 21 N N 2.257 120.887 118.700 -0.116 0.000 2.714 21 N HA -0.215 4.525 4.740 -0.000 0.000 0.253 21 N C -0.718 174.779 175.510 -0.022 0.000 1.024 21 N CA 0.465 53.484 53.050 -0.052 0.000 0.726 21 N CB -0.491 37.976 38.487 -0.034 0.000 0.908 21 N HN 0.469 nan 8.380 nan 0.000 0.542 22 D N -0.115 120.282 120.400 -0.006 0.000 2.622 22 D HA 0.282 4.921 4.640 -0.000 0.000 0.255 22 D C -0.915 175.501 176.300 0.193 0.000 1.246 22 D CA -0.555 53.497 54.000 0.086 0.000 0.795 22 D CB 1.178 42.047 40.800 0.116 0.000 1.369 22 D HN 0.356 nan 8.370 nan 0.000 0.425 23 K N 0.736 121.259 120.400 0.205 0.000 2.102 23 K HA 0.529 4.848 4.320 -0.000 0.000 0.244 23 K C 0.118 176.930 176.600 0.353 0.000 1.021 23 K CA -0.662 55.761 56.287 0.227 0.000 0.913 23 K CB 0.760 33.323 32.500 0.104 0.000 1.062 23 K HN 0.361 nan 8.250 nan 0.000 0.485 24 I N 2.251 122.959 120.570 0.231 0.000 2.556 24 I HA -0.074 4.096 4.170 -0.000 0.000 0.284 24 I C 1.064 177.219 176.117 0.063 0.000 1.114 24 I CA -0.325 60.956 61.300 -0.032 0.000 1.418 24 I CB 0.822 38.863 38.000 0.068 0.000 1.394 24 I HN 0.647 nan 8.210 nan 0.000 0.552 25 L N 6.121 127.299 121.223 -0.076 0.000 2.168 25 L HA 0.110 4.450 4.340 -0.000 0.000 0.203 25 L C 0.893 177.807 176.870 0.074 0.000 1.078 25 L CA 1.255 56.125 54.840 0.049 0.000 0.780 25 L CB 0.014 42.085 42.059 0.019 0.000 0.939 25 L HN 0.758 nan 8.230 nan 0.000 0.451 26 S N -2.130 113.524 115.700 -0.077 0.000 2.588 26 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 26 S C -1.257 173.182 174.600 -0.268 0.000 1.130 26 S CA -0.605 57.497 58.200 -0.163 0.000 0.855 26 S CB 1.464 64.586 63.200 -0.129 0.000 1.116 26 S HN 0.180 nan 8.310 nan 0.000 0.472 27 Y N 0.847 120.806 120.300 -0.568 0.000 2.391 27 Y HA 0.663 5.212 4.550 -0.000 0.000 0.341 27 Y C -1.097 174.616 175.900 -0.313 0.000 0.965 27 Y CA -0.190 57.622 58.100 -0.481 0.000 1.067 27 Y CB 2.110 40.095 38.460 -0.791 0.000 1.199 27 Y HN 0.879 nan 8.280 nan 0.000 0.450 28 T N 6.228 120.303 114.554 -0.798 0.000 2.861 28 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 28 T C -1.507 172.778 174.700 -0.693 0.000 1.003 28 T CA -0.843 60.918 62.100 -0.566 0.000 0.977 28 T CB 1.607 70.290 68.868 -0.308 0.000 0.996 28 T HN 0.678 nan 8.240 nan 0.000 0.448 29 E N 1.572 121.499 120.200 -0.456 0.000 2.246 29 E HA 0.526 4.875 4.350 -0.000 0.000 0.266 29 E C -1.324 175.194 176.600 -0.137 0.000 0.880 29 E CA -0.530 55.697 56.400 -0.289 0.000 0.762 29 E CB 1.597 31.209 29.700 -0.147 0.000 1.180 29 E HN 0.540 nan 8.360 nan 0.000 0.416 30 S N 4.126 119.765 115.700 -0.101 0.000 2.482 30 S HA 0.398 4.868 4.470 -0.000 0.000 0.303 30 S C 0.296 174.875 174.600 -0.036 0.000 1.091 30 S CA -0.663 57.499 58.200 -0.062 0.000 1.057 30 S CB 0.838 64.001 63.200 -0.062 0.000 1.031 30 S HN 0.657 nan 8.310 nan 0.000 0.485 31 M N 3.485 123.070 119.600 -0.024 0.000 2.484 31 M HA 0.573 5.053 4.480 -0.000 0.000 0.307 31 M C 0.299 176.591 176.300 -0.014 0.000 1.149 31 M CA -0.631 54.661 55.300 -0.014 0.000 0.972 31 M CB 0.267 32.864 32.600 -0.006 0.000 1.400 31 M HN 0.470 nan 8.290 nan 0.000 0.508 32 A N 1.549 124.358 122.820 -0.018 0.000 2.425 32 A HA 0.619 4.939 4.320 -0.000 0.000 0.249 32 A C 0.841 178.418 177.584 -0.013 0.000 1.084 32 A CA -0.018 52.010 52.037 -0.015 0.000 0.781 32 A CB -0.122 18.867 19.000 -0.019 0.000 1.019 32 A HN 0.622 nan 8.150 nan 0.000 0.490 33 G N 0.791 109.585 108.800 -0.010 0.000 2.178 33 G HA2 0.309 4.269 3.960 -0.000 0.000 0.244 33 G HA3 0.309 4.269 3.960 -0.000 0.000 0.244 33 G C 0.548 175.443 174.900 -0.008 0.000 1.213 33 G CA 0.517 45.612 45.100 -0.007 0.000 0.912 33 G HN 1.011 nan 8.290 nan 0.000 0.474 34 K N 0.039 120.436 120.400 -0.006 0.000 3.407 34 K HA -0.200 4.120 4.320 -0.000 0.000 0.312 34 K C 1.067 177.664 176.600 -0.006 0.000 1.302 34 K CA 1.382 57.666 56.287 -0.004 0.000 0.931 34 K CB -0.496 32.001 32.500 -0.005 0.000 1.257 34 K HN 0.443 nan 8.250 nan 0.000 0.454 35 R N 0.949 121.443 120.500 -0.010 0.000 2.661 35 R HA 0.121 4.461 4.340 -0.000 0.000 0.429 35 R C -1.395 174.893 176.300 -0.020 0.000 1.044 35 R CA -0.161 55.930 56.100 -0.016 0.000 1.065 35 R CB 0.610 30.897 30.300 -0.021 0.000 1.377 35 R HN 0.093 nan 8.270 nan 0.000 0.600 36 E N 1.827 122.019 120.200 -0.014 0.000 1.893 36 E HA 0.270 4.620 4.350 -0.000 0.000 0.269 36 E C 0.154 176.743 176.600 -0.019 0.000 1.129 36 E CA 0.081 56.471 56.400 -0.016 0.000 0.904 36 E CB 0.397 30.091 29.700 -0.010 0.000 1.077 36 E HN 0.316 nan 8.360 nan 0.000 0.407 37 M N -1.102 118.478 119.600 -0.033 0.000 3.008 37 M HA 0.672 5.152 4.480 -0.000 0.000 0.271 37 M C -1.425 174.830 176.300 -0.075 0.000 1.265 37 M CA -1.199 54.080 55.300 -0.036 0.000 0.817 37 M CB 1.508 34.093 32.600 -0.026 0.000 1.638 37 M HN -0.019 nan 8.290 nan 0.000 0.479 38 V N 1.406 121.271 119.914 -0.082 0.000 2.760 38 V HA 0.645 4.764 4.120 -0.000 0.000 0.309 38 V C -1.374 174.636 176.094 -0.140 0.000 1.077 38 V CA -0.478 61.722 62.300 -0.167 0.000 0.910 38 V CB 2.282 34.049 31.823 -0.093 0.000 1.008 38 V HN 0.694 nan 8.190 nan 0.000 0.424 39 I N 5.716 126.155 120.570 -0.218 0.000 2.509 39 I HA 0.648 4.818 4.170 -0.000 0.000 0.293 39 I C -0.385 175.623 176.117 -0.181 0.000 1.020 39 I CA -0.278 60.935 61.300 -0.145 0.000 1.088 39 I CB 1.890 39.804 38.000 -0.144 0.000 1.267 39 I HN 0.595 nan 8.210 nan 0.000 0.430 40 I N 1.745 122.256 120.570 -0.099 0.000 2.828 40 I HA 0.933 5.103 4.170 -0.000 0.000 0.302 40 I C -0.353 175.649 176.117 -0.192 0.000 1.101 40 I CA -0.468 60.744 61.300 -0.147 0.000 1.031 40 I CB 2.422 40.372 38.000 -0.083 0.000 1.231 40 I HN 0.596 nan 8.210 nan 0.000 0.427 41 T N 0.219 114.581 114.554 -0.320 0.000 2.901 41 T HA 0.743 5.092 4.350 -0.000 0.000 0.293 41 T C -0.887 173.485 174.700 -0.547 0.000 1.084 41 T CA -0.606 61.322 62.100 -0.286 0.000 1.008 41 T CB 1.702 70.484 68.868 -0.142 0.000 1.170 41 T HN 0.436 nan 8.240 nan 0.000 0.509 42 F N 0.184 120.169 119.950 0.058 0.000 2.579 42 F HA 0.602 5.129 4.527 -0.000 0.000 0.324 42 F C 1.719 177.549 175.800 0.049 0.000 1.058 42 F CA -1.431 56.615 58.000 0.077 0.000 0.944 42 F CB 2.126 41.190 39.000 0.106 0.000 1.245 42 F HN 0.721 nan 8.300 nan 0.000 0.477 43 K N 0.312 120.862 120.400 0.250 0.000 2.160 43 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 43 K C 1.675 178.352 176.600 0.128 0.000 1.047 43 K CA 1.943 58.319 56.287 0.148 0.000 0.930 43 K CB -0.131 32.450 32.500 0.136 0.000 0.720 43 K HN 0.714 nan 8.250 nan 0.000 0.450 44 S N -1.176 114.618 115.700 0.156 0.000 2.547 44 S HA 0.044 4.514 4.470 -0.000 0.000 0.235 44 S C 1.339 175.993 174.600 0.090 0.000 0.980 44 S CA 0.668 58.934 58.200 0.110 0.000 0.941 44 S CB 0.027 63.293 63.200 0.109 0.000 0.763 44 S HN 0.582 nan 8.310 nan 0.000 0.532 45 G N 0.533 109.387 108.800 0.091 0.000 2.184 45 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.206 45 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.206 45 G C -0.366 174.537 174.900 0.005 0.000 0.995 45 G CA -0.200 44.924 45.100 0.040 0.000 0.651 45 G HN 0.594 nan 8.290 nan 0.000 0.511 46 E N 0.938 121.166 120.200 0.047 0.000 2.283 46 E HA 0.542 4.892 4.350 -0.000 0.000 0.278 46 E C -0.498 175.969 176.600 -0.222 0.000 1.027 46 E CA 0.077 56.408 56.400 -0.115 0.000 0.843 46 E CB 1.232 30.951 29.700 0.032 0.000 1.062 46 E HN 0.100 nan 8.360 nan 0.000 0.401 47 T N 3.101 117.303 114.554 -0.588 0.000 2.881 47 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 47 T C -1.082 173.166 174.700 -0.754 0.000 1.000 47 T CA -0.593 61.239 62.100 -0.447 0.000 0.978 47 T CB 0.391 69.110 68.868 -0.250 0.000 0.997 47 T HN 0.231 nan 8.240 nan 0.000 0.443 48 F N 1.549 121.490 119.950 -0.015 0.000 2.603 48 F HA 0.640 5.167 4.527 -0.000 0.000 0.317 48 F C 0.101 175.892 175.800 -0.014 0.000 1.066 48 F CA -1.076 56.917 58.000 -0.011 0.000 0.941 48 F CB 2.048 41.054 39.000 0.009 0.000 1.291 48 F HN 0.502 nan 8.300 nan 0.000 0.472 49 Q N -0.135 119.787 119.800 0.205 0.000 2.484 49 Q HA 0.866 5.206 4.340 -0.000 0.000 0.285 49 Q C -2.160 173.918 176.000 0.130 0.000 1.097 49 Q CA -1.125 54.743 55.803 0.109 0.000 0.802 49 Q CB 2.608 31.383 28.738 0.062 0.000 1.444 49 Q HN 0.421 nan 8.270 nan 0.000 0.429 50 V N 1.659 121.623 119.914 0.084 0.000 2.409 50 V HA 0.270 4.390 4.120 -0.000 0.000 0.291 50 V C -0.389 175.745 176.094 0.066 0.000 1.020 50 V CA -0.664 61.688 62.300 0.086 0.000 0.848 50 V CB 1.296 33.152 31.823 0.055 0.000 0.990 50 V HN 0.777 nan 8.190 nan 0.000 0.430 51 E N 2.455 122.714 120.200 0.099 0.000 2.392 51 E HA 0.268 4.618 4.350 -0.000 0.000 0.259 51 E C -0.481 176.160 176.600 0.069 0.000 1.108 51 E CA -0.516 55.944 56.400 0.099 0.000 0.916 51 E CB 1.187 30.989 29.700 0.170 0.000 0.989 51 E HN 0.466 nan 8.360 nan 0.000 0.432 52 V N 3.852 123.807 119.914 0.068 0.000 2.599 52 V HA 0.020 4.140 4.120 -0.000 0.000 0.300 52 V C -2.015 174.148 176.094 0.115 0.000 1.034 52 V CA -1.166 61.164 62.300 0.050 0.000 1.115 52 V CB 0.012 31.856 31.823 0.034 0.000 0.934 52 V HN 0.592 nan 8.190 nan 0.000 0.485 53 P HA 0.390 nan 4.420 nan 0.000 0.266 53 P C 0.281 177.710 177.300 0.215 0.000 1.195 53 P CA 0.515 63.670 63.100 0.091 0.000 0.768 53 P CB 0.697 32.376 31.700 -0.036 0.000 0.838 54 G N 0.054 109.063 108.800 0.347 0.000 2.561 54 G HA2 0.322 4.282 3.960 -0.000 0.000 0.310 54 G HA3 0.322 4.282 3.960 -0.000 0.000 0.310 54 G C 0.828 175.740 174.900 0.020 0.000 1.292 54 G CA 0.089 45.245 45.100 0.093 0.000 0.811 54 G HN 0.344 nan 8.290 nan 0.000 0.482 55 S N -0.283 115.388 115.700 -0.048 0.000 2.402 55 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 55 S C 1.932 176.464 174.600 -0.113 0.000 1.030 55 S CA 2.304 60.467 58.200 -0.061 0.000 1.003 55 S CB -0.327 62.837 63.200 -0.060 0.000 0.813 55 S HN 0.822 nan 8.310 nan 0.000 0.477 56 Q N 1.286 120.941 119.800 -0.241 0.000 2.515 56 Q HA -0.029 4.311 4.340 -0.000 0.000 0.212 56 Q C -0.352 175.449 176.000 -0.332 0.000 0.970 56 Q CA 0.799 56.406 55.803 -0.327 0.000 0.941 56 Q CB -0.746 27.712 28.738 -0.467 0.000 0.998 56 Q HN 0.705 nan 8.270 nan 0.000 0.518 57 H N 1.592 120.619 119.070 -0.073 0.000 2.476 57 H HA 0.376 4.931 4.556 -0.001 0.000 0.328 57 H C 0.572 175.887 175.328 -0.023 0.000 1.073 57 H CA -0.903 55.113 56.048 -0.053 0.000 1.229 57 H CB 1.230 30.967 29.762 -0.042 0.000 1.432 57 H HN 0.239 nan 8.280 nan 0.000 0.477 58 I N -0.827 119.810 120.570 0.111 0.000 3.211 58 I HA 0.102 4.272 4.170 -0.000 0.000 0.297 58 I C 1.169 177.327 176.117 0.068 0.000 1.095 58 I CA -0.499 60.844 61.300 0.072 0.000 1.239 58 I CB 0.874 38.913 38.000 0.064 0.000 1.455 58 I HN 0.324 nan 8.210 nan 0.000 0.630 59 D N 1.071 121.499 120.400 0.047 0.000 2.117 59 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 59 D C 2.328 178.648 176.300 0.033 0.000 0.987 59 D CA 2.082 56.103 54.000 0.035 0.000 0.829 59 D CB 0.077 40.893 40.800 0.027 0.000 0.961 59 D HN 0.786 nan 8.370 nan 0.000 0.460 60 S N 0.153 115.878 115.700 0.041 0.000 2.419 60 S HA -0.187 4.282 4.470 -0.000 0.000 0.235 60 S C 1.811 176.435 174.600 0.039 0.000 1.019 60 S CA 0.836 59.060 58.200 0.040 0.000 0.982 60 S CB -0.363 62.867 63.200 0.049 0.000 0.789 60 S HN 0.318 nan 8.310 nan 0.000 0.490 61 Q N 0.459 120.288 119.800 0.048 0.000 2.378 61 Q HA 0.075 4.415 4.340 -0.000 0.000 0.205 61 Q C 1.824 177.810 176.000 -0.025 0.000 0.954 61 Q CA 0.464 56.286 55.803 0.033 0.000 0.901 61 Q CB 0.015 28.797 28.738 0.073 0.000 0.981 61 Q HN 0.412 nan 8.270 nan 0.000 0.483 62 K N 1.215 121.602 120.400 -0.022 0.000 2.009 62 K HA -0.154 4.165 4.320 -0.000 0.000 0.210 62 K C 1.807 178.384 176.600 -0.038 0.000 1.049 62 K CA 1.308 57.567 56.287 -0.047 0.000 0.929 62 K CB -0.216 32.273 32.500 -0.019 0.000 0.714 62 K HN 0.176 nan 8.250 nan 0.000 0.440 63 K N 0.425 120.816 120.400 -0.015 0.000 2.057 63 K HA -0.052 4.268 4.320 -0.000 0.000 0.207 63 K C 2.198 178.794 176.600 -0.008 0.000 1.049 63 K CA 1.179 57.461 56.287 -0.008 0.000 0.931 63 K CB -0.149 32.353 32.500 0.002 0.000 0.714 63 K HN 0.141 nan 8.250 nan 0.000 0.440 64 A N 1.362 124.179 122.820 -0.005 0.000 1.969 64 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 64 A C 2.068 179.647 177.584 -0.007 0.000 1.169 64 A CA 1.068 53.106 52.037 0.003 0.000 0.635 64 A CB -0.480 18.531 19.000 0.018 0.000 0.810 64 A HN 0.168 nan 8.150 nan 0.000 0.445 65 I N -0.404 120.142 120.570 -0.039 0.000 2.252 65 I HA -0.182 3.987 4.170 -0.000 0.000 0.245 65 I C 2.299 178.399 176.117 -0.027 0.000 1.102 65 I CA 1.046 62.313 61.300 -0.055 0.000 1.385 65 I CB -0.322 37.586 38.000 -0.152 0.000 1.064 65 I HN 0.220 nan 8.210 nan 0.000 0.414 66 E N 0.725 120.910 120.200 -0.024 0.000 2.110 66 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 66 E C 2.145 178.749 176.600 0.008 0.000 0.988 66 E CA 1.018 57.414 56.400 -0.006 0.000 0.804 66 E CB -0.389 29.308 29.700 -0.006 0.000 0.745 66 E HN 0.451 nan 8.360 nan 0.000 0.458 67 R N 0.044 120.548 120.500 0.007 0.000 2.092 67 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 67 R C 2.268 178.580 176.300 0.020 0.000 1.119 67 R CA 1.320 57.427 56.100 0.013 0.000 0.970 67 R CB -0.149 30.157 30.300 0.010 0.000 0.864 67 R HN 0.054 nan 8.270 nan 0.000 0.440 68 M N 1.223 120.835 119.600 0.021 0.000 2.159 68 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 68 M C 1.588 177.919 176.300 0.051 0.000 1.063 68 M CA 1.799 57.118 55.300 0.032 0.000 1.110 68 M CB 0.046 32.664 32.600 0.031 0.000 1.374 68 M HN 0.008 nan 8.290 nan 0.000 0.411 69 K N -0.334 120.097 120.400 0.052 0.000 2.097 69 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 69 K C 1.595 178.251 176.600 0.095 0.000 1.050 69 K CA 1.415 57.753 56.287 0.085 0.000 0.938 69 K CB -0.322 32.217 32.500 0.065 0.000 0.718 69 K HN 0.354 nan 8.250 nan 0.000 0.442 70 D N 0.292 120.726 120.400 0.056 0.000 2.117 70 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 70 D C 1.849 178.167 176.300 0.031 0.000 0.987 70 D CA 1.292 55.314 54.000 0.037 0.000 0.829 70 D CB -0.368 40.445 40.800 0.022 0.000 0.961 70 D HN 0.097 nan 8.370 nan 0.000 0.460 71 T N 1.118 115.693 114.554 0.035 0.000 2.746 71 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 71 T C 2.155 176.884 174.700 0.048 0.000 1.039 71 T CA 0.584 62.703 62.100 0.032 0.000 1.142 71 T CB -0.202 68.684 68.868 0.030 0.000 0.866 71 T HN 0.138 nan 8.240 nan 0.000 0.444 72 L N 0.332 121.604 121.223 0.083 0.000 2.093 72 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 72 L C 2.912 179.834 176.870 0.087 0.000 1.085 72 L CA 1.100 56.018 54.840 0.130 0.000 0.755 72 L CB -0.536 41.639 42.059 0.192 0.000 0.904 72 L HN 0.156 nan 8.230 nan 0.000 0.435 73 R N 0.584 121.079 120.500 -0.008 0.000 2.070 73 R HA -0.202 4.138 4.340 -0.000 0.000 0.233 73 R C 2.305 178.511 176.300 -0.157 0.000 1.137 73 R CA 1.808 57.718 56.100 -0.317 0.000 0.945 73 R CB -0.281 29.878 30.300 -0.235 0.000 0.845 73 R HN 0.201 nan 8.270 nan 0.000 0.430 74 I N 0.831 121.361 120.570 -0.066 0.000 2.439 74 I HA -0.161 4.009 4.170 -0.000 0.000 0.251 74 I C 1.703 177.800 176.117 -0.034 0.000 1.139 74 I CA 1.589 62.860 61.300 -0.049 0.000 1.438 74 I CB -0.214 37.768 38.000 -0.030 0.000 1.085 74 I HN 0.136 nan 8.210 nan 0.000 0.427 75 T N -0.254 114.301 114.554 0.001 0.000 2.746 75 T HA -0.239 4.110 4.350 -0.000 0.000 0.267 75 T C 1.706 176.407 174.700 0.002 0.000 1.039 75 T CA 1.988 64.098 62.100 0.016 0.000 1.142 75 T CB -0.564 68.340 68.868 0.060 0.000 0.866 75 T HN 0.491 nan 8.240 nan 0.000 0.444 76 Y N 1.886 122.148 120.300 -0.062 0.000 2.114 76 Y HA -0.049 4.501 4.550 -0.000 0.000 0.284 76 Y C 2.020 177.870 175.900 -0.082 0.000 1.143 76 Y CA 1.105 59.162 58.100 -0.071 0.000 1.135 76 Y CB -0.657 37.728 38.460 -0.124 0.000 0.980 76 Y HN 0.092 nan 8.280 nan 0.000 0.499 77 L N -0.138 120.915 121.223 -0.284 0.000 2.079 77 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 77 L C 2.193 178.915 176.870 -0.248 0.000 1.081 77 L CA 2.050 56.713 54.840 -0.295 0.000 0.752 77 L CB -0.966 41.019 42.059 -0.123 0.000 0.896 77 L HN 0.453 nan 8.230 nan 0.000 0.433 78 T N -4.481 109.972 114.554 -0.169 0.000 3.144 78 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 78 T C 0.621 175.249 174.700 -0.120 0.000 1.089 78 T CA -0.195 61.834 62.100 -0.118 0.000 0.989 78 T CB -0.053 68.773 68.868 -0.070 0.000 0.992 78 T HN 0.390 nan 8.240 nan 0.000 0.540 79 E N 0.872 120.968 120.200 -0.174 0.000 2.539 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.253 79 E C -0.723 175.849 176.600 -0.047 0.000 1.145 79 E CA 0.500 56.825 56.400 -0.126 0.000 0.738 79 E CB -2.316 27.315 29.700 -0.116 0.000 1.308 79 E HN 0.571 nan 8.360 nan 0.000 0.409 80 T N 1.255 115.793 114.554 -0.027 0.000 2.901 80 T HA 0.144 4.494 4.350 -0.000 0.000 0.301 80 T C 0.527 175.251 174.700 0.040 0.000 1.012 80 T CA -0.200 61.903 62.100 0.004 0.000 1.135 80 T CB 0.933 69.803 68.868 0.004 0.000 0.936 80 T HN 0.058 nan 8.240 nan 0.000 0.539 81 K N 2.644 123.068 120.400 0.039 0.000 2.350 81 K HA 0.278 4.597 4.320 -0.000 0.000 0.279 81 K C -0.070 176.562 176.600 0.054 0.000 1.027 81 K CA -0.118 56.203 56.287 0.057 0.000 0.969 81 K CB 0.617 33.136 32.500 0.032 0.000 0.954 81 K HN 0.519 nan 8.250 nan 0.000 0.474 82 I N 2.421 123.035 120.570 0.074 0.000 2.353 82 I HA -0.038 4.132 4.170 -0.000 0.000 0.293 82 I C 1.136 177.239 176.117 -0.024 0.000 0.992 82 I CA -0.141 61.181 61.300 0.037 0.000 1.268 82 I CB 1.425 39.474 38.000 0.081 0.000 1.387 82 I HN 0.722 nan 8.210 nan 0.000 0.478 83 D N 5.318 125.700 120.400 -0.031 0.000 2.154 83 D HA 0.048 4.688 4.640 -0.000 0.000 0.211 83 D C 0.185 176.444 176.300 -0.069 0.000 0.977 83 D CA 1.641 55.614 54.000 -0.044 0.000 0.869 83 D CB 0.500 41.281 40.800 -0.031 0.000 1.022 83 D HN 0.397 nan 8.370 nan 0.000 0.461 84 K N -0.692 119.665 120.400 -0.072 0.000 2.482 84 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 84 K C -1.163 175.370 176.600 -0.111 0.000 0.969 84 K CA -0.746 55.491 56.287 -0.082 0.000 0.842 84 K CB 2.651 35.114 32.500 -0.061 0.000 1.359 84 K HN -0.014 nan 8.250 nan 0.000 0.441 85 L N 1.029 122.169 121.223 -0.137 0.000 2.381 85 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 85 L C -0.999 175.787 176.870 -0.140 0.000 0.997 85 L CA -1.056 53.658 54.840 -0.209 0.000 0.818 85 L CB 2.070 43.856 42.059 -0.456 0.000 1.310 85 L HN 0.696 nan 8.230 nan 0.000 0.416 86 c N 4.650 123.142 118.600 -0.180 0.000 2.298 86 c HA 0.822 5.391 4.570 -0.000 0.000 0.323 86 c C -0.140 173.784 174.090 -0.276 0.000 1.284 86 c CA -0.434 55.780 56.329 -0.192 0.000 1.577 86 c CB 0.180 42.551 42.510 -0.231 0.000 2.249 86 c HN 0.596 nan 8.230 nan 0.000 0.497 87 V N 4.041 123.845 119.914 -0.184 0.000 2.823 87 V HA 0.679 4.798 4.120 -0.000 0.000 0.312 87 V C -0.721 175.307 176.094 -0.110 0.000 1.072 87 V CA -0.870 61.353 62.300 -0.128 0.000 0.937 87 V CB 1.620 33.488 31.823 0.076 0.000 1.013 87 V HN 0.918 nan 8.190 nan 0.000 0.430 88 W N 3.925 125.271 121.300 0.076 0.000 2.419 88 W HA 0.274 4.934 4.660 -0.000 0.000 0.312 88 W C 0.742 177.328 176.519 0.112 0.000 1.323 88 W CA -0.025 57.367 57.345 0.078 0.000 1.293 88 W CB 0.896 30.385 29.460 0.049 0.000 1.324 88 W HN 1.036 nan 8.180 nan 0.000 0.512 89 N N 1.254 120.131 118.700 0.296 0.000 2.398 89 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 89 N C 0.574 176.197 175.510 0.188 0.000 1.122 89 N CA 0.339 53.531 53.050 0.236 0.000 0.866 89 N CB -0.479 38.129 38.487 0.201 0.000 0.970 89 N HN 0.253 nan 8.380 nan 0.000 0.462 90 N N -0.175 118.640 118.700 0.192 0.000 2.375 90 N HA 0.060 4.800 4.740 -0.000 0.000 0.220 90 N C -0.663 174.900 175.510 0.089 0.000 1.170 90 N CA 0.097 53.218 53.050 0.119 0.000 0.833 90 N CB 0.093 38.638 38.487 0.098 0.000 1.069 90 N HN 0.067 nan 8.380 nan 0.000 0.479 91 K N -0.862 119.605 120.400 0.111 0.000 2.469 91 K HA 0.515 4.834 4.320 -0.000 0.000 0.254 91 K C -1.379 175.267 176.600 0.075 0.000 0.939 91 K CA -0.426 55.908 56.287 0.079 0.000 0.812 91 K CB 1.970 34.529 32.500 0.098 0.000 1.301 91 K HN -0.059 nan 8.250 nan 0.000 0.433 92 T N 3.970 118.549 114.554 0.042 0.000 2.815 92 T HA 0.459 4.809 4.350 -0.000 0.000 0.289 92 T C -2.418 172.287 174.700 0.008 0.000 1.000 92 T CA -1.358 60.756 62.100 0.022 0.000 0.958 92 T CB 1.220 70.093 68.868 0.009 0.000 0.944 92 T HN 0.428 nan 8.240 nan 0.000 0.442 93 P HA 0.249 nan 4.420 nan 0.000 0.272 93 P C -0.156 177.176 177.300 0.054 0.000 1.240 93 P CA -0.690 62.397 63.100 -0.021 0.000 0.791 93 P CB 0.495 32.149 31.700 -0.077 0.000 0.978 94 N N -0.239 118.508 118.700 0.078 0.000 2.353 94 N HA 0.040 4.780 4.740 -0.000 0.000 0.248 94 N C 0.077 175.773 175.510 0.310 0.000 1.240 94 N CA 0.427 53.613 53.050 0.226 0.000 0.862 94 N CB -0.133 38.540 38.487 0.310 0.000 1.086 94 N HN 0.293 nan 8.380 nan 0.000 0.453 95 S N 1.781 117.672 115.700 0.319 0.000 2.442 95 S HA 0.446 4.915 4.470 -0.000 0.000 0.297 95 S C 0.118 174.904 174.600 0.311 0.000 1.131 95 S CA -0.851 57.549 58.200 0.333 0.000 1.092 95 S CB 0.108 63.528 63.200 0.368 0.000 0.998 95 S HN 0.350 nan 8.310 nan 0.000 0.478 96 I N 4.854 125.540 120.570 0.193 0.000 2.587 96 I HA 0.119 4.288 4.170 -0.000 0.000 0.284 96 I C 1.232 177.372 176.117 0.039 0.000 1.134 96 I CA -0.186 61.132 61.300 0.030 0.000 1.410 96 I CB 0.808 38.813 38.000 0.007 0.000 1.392 96 I HN 0.836 nan 8.210 nan 0.000 0.545 97 A N 5.620 128.261 122.820 -0.299 0.000 1.920 97 A HA 0.670 4.990 4.320 -0.000 0.000 0.209 97 A C 0.897 178.292 177.584 -0.315 0.000 1.229 97 A CA 0.845 52.514 52.037 -0.613 0.000 0.671 97 A CB 0.219 18.394 19.000 -1.374 0.000 0.886 97 A HN 0.757 nan 8.150 nan 0.000 0.461 98 A N -1.035 121.627 122.820 -0.262 0.000 2.606 98 A HA 0.688 5.008 4.320 -0.000 0.000 0.293 98 A C -1.430 176.076 177.584 -0.130 0.000 1.082 98 A CA -0.507 51.433 52.037 -0.162 0.000 0.685 98 A CB 0.711 19.613 19.000 -0.164 0.000 1.284 98 A HN 0.487 nan 8.150 nan 0.000 0.408 99 I N -0.455 120.065 120.570 -0.083 0.000 2.828 99 I HA 0.781 4.950 4.170 -0.000 0.000 0.302 99 I C 0.034 176.122 176.117 -0.048 0.000 1.101 99 I CA -0.739 60.520 61.300 -0.067 0.000 1.031 99 I CB 2.306 40.287 38.000 -0.031 0.000 1.231 99 I HN 0.438 nan 8.210 nan 0.000 0.427 100 S N 4.604 120.277 115.700 -0.045 0.000 2.547 100 S HA 0.876 5.345 4.470 -0.000 0.000 0.281 100 S C -1.024 173.562 174.600 -0.023 0.000 1.118 100 S CA -0.609 57.571 58.200 -0.034 0.000 0.947 100 S CB 0.884 64.059 63.200 -0.042 0.000 1.053 100 S HN 0.580 nan 8.310 nan 0.000 0.482 101 M N 4.365 123.957 119.600 -0.013 0.000 2.378 101 M HA 0.500 4.979 4.480 -0.000 0.000 0.289 101 M C -1.270 175.026 176.300 -0.007 0.000 1.136 101 M CA -0.751 54.546 55.300 -0.006 0.000 0.917 101 M CB 2.564 35.166 32.600 0.004 0.000 1.669 101 M HN 0.642 nan 8.290 nan 0.000 0.461 102 K N 1.621 122.017 120.400 -0.006 0.000 2.498 102 K HA 0.832 5.152 4.320 -0.000 0.000 0.254 102 K C -0.970 175.628 176.600 -0.004 0.000 0.933 102 K CA -0.685 55.598 56.287 -0.006 0.000 0.806 102 K CB 2.410 34.905 32.500 -0.009 0.000 1.301 102 K HN 0.854 nan 8.250 nan 0.000 0.432 103 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 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667