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 2pei_1_A DATA FIRST_RESID 3 DATA SEQUENCE FKKVAKETAI TLQSYLTYQA VRLISQQLSE TNPGQAIWLG EFSKRHPIQE DATA SEQUENCE SDLYLEAXXL ENKELVLRIL TVRENLAEGV LEFLPEXVLS QIKQSNGNHR DATA SEQUENCE RSLLERL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.801 175.800 0.002 0.000 0.967 3 F CA 0.000 58.001 58.000 0.001 0.000 1.383 3 F CB 0.000 39.000 39.000 0.000 0.000 1.145 4 K N 0.352 120.824 120.400 0.121 0.000 2.166 4 K HA 0.179 4.454 4.320 -0.074 0.000 0.201 4 K C 1.903 178.546 176.600 0.071 0.000 1.052 4 K CA 1.354 57.686 56.287 0.075 0.000 0.969 4 K CB -0.371 32.148 32.500 0.032 0.000 0.761 4 K HN 0.426 nan 8.250 nan 0.000 0.459 5 K N 0.614 121.059 120.400 0.074 0.000 2.155 5 K HA 0.151 4.427 4.320 -0.074 0.000 0.203 5 K C 2.335 178.969 176.600 0.057 0.000 1.052 5 K CA 1.335 57.656 56.287 0.056 0.000 0.948 5 K CB -0.872 31.659 32.500 0.050 0.000 0.728 5 K HN 0.196 nan 8.250 nan 0.000 0.448 6 V N 0.781 120.743 119.914 0.080 0.000 2.515 6 V HA -0.129 3.946 4.120 -0.074 0.000 0.250 6 V C 2.878 178.997 176.094 0.042 0.000 1.058 6 V CA 1.638 63.968 62.300 0.050 0.000 1.064 6 V CB -0.406 31.440 31.823 0.038 0.000 0.675 6 V HN 0.657 nan 8.190 nan 0.000 0.461 7 A N 0.422 123.281 122.820 0.066 0.000 1.898 7 A HA -0.152 4.123 4.320 -0.074 0.000 0.216 7 A C 2.480 180.087 177.584 0.037 0.000 1.181 7 A CA 2.292 54.360 52.037 0.052 0.000 0.620 7 A CB -0.655 18.384 19.000 0.064 0.000 0.819 7 A HN 0.499 nan 8.150 nan 0.000 0.442 8 K N 0.186 120.609 120.400 0.038 0.000 2.026 8 K HA -0.130 4.145 4.320 -0.074 0.000 0.208 8 K C 1.783 178.398 176.600 0.026 0.000 1.048 8 K CA 1.764 58.069 56.287 0.031 0.000 0.929 8 K CB -0.883 31.635 32.500 0.029 0.000 0.713 8 K HN 0.716 nan 8.250 nan 0.000 0.439 9 E N -0.280 119.934 120.200 0.023 0.000 2.204 9 E HA -0.081 4.224 4.350 -0.074 0.000 0.194 9 E C 2.043 178.650 176.600 0.011 0.000 0.989 9 E CA 1.370 57.780 56.400 0.016 0.000 0.824 9 E CB 0.021 29.729 29.700 0.012 0.000 0.756 9 E HN 0.588 nan 8.360 nan 0.000 0.477 10 T N 0.271 114.831 114.554 0.010 0.000 2.937 10 T HA 0.005 4.310 4.350 -0.074 0.000 0.260 10 T C 1.901 176.609 174.700 0.013 0.000 1.051 10 T CA 0.863 62.965 62.100 0.003 0.000 1.141 10 T CB 0.040 68.906 68.868 -0.003 0.000 0.879 10 T HN 0.188 nan 8.240 nan 0.000 0.459 11 A N 1.052 123.885 122.820 0.022 0.000 1.969 11 A HA 0.083 4.358 4.320 -0.074 0.000 0.218 11 A C 2.178 179.782 177.584 0.035 0.000 1.169 11 A CA 0.948 53.003 52.037 0.030 0.000 0.635 11 A CB -0.636 18.383 19.000 0.031 0.000 0.810 11 A HN 0.508 nan 8.150 nan 0.000 0.445 12 I N -0.939 119.649 120.570 0.031 0.000 2.439 12 I HA -0.158 3.967 4.170 -0.074 0.000 0.251 12 I C 2.477 178.617 176.117 0.040 0.000 1.139 12 I CA 1.422 62.742 61.300 0.034 0.000 1.438 12 I CB -0.318 37.699 38.000 0.028 0.000 1.085 12 I HN 0.213 nan 8.210 nan 0.000 0.427 13 T N 1.056 115.630 114.554 0.032 0.000 2.777 13 T HA -0.132 4.173 4.350 -0.074 0.000 0.266 13 T C 1.835 176.578 174.700 0.072 0.000 1.040 13 T CA 1.104 63.226 62.100 0.037 0.000 1.141 13 T CB -0.180 68.691 68.868 0.005 0.000 0.868 13 T HN 0.136 nan 8.240 nan 0.000 0.444 14 L N 1.357 122.616 121.223 0.060 0.000 2.083 14 L HA -0.007 4.288 4.340 -0.074 0.000 0.209 14 L C 2.486 179.431 176.870 0.126 0.000 1.083 14 L CA 1.770 56.667 54.840 0.094 0.000 0.752 14 L CB -0.813 41.281 42.059 0.059 0.000 0.899 14 L HN 0.250 nan 8.230 nan 0.000 0.433 15 Q N -1.528 118.323 119.800 0.085 0.000 2.124 15 Q HA -0.212 4.084 4.340 -0.074 0.000 0.202 15 Q C 2.297 178.341 176.000 0.074 0.000 0.977 15 Q CA 1.881 57.727 55.803 0.071 0.000 0.850 15 Q CB -0.097 28.672 28.738 0.052 0.000 0.901 15 Q HN 0.563 nan 8.270 nan 0.000 0.429 16 S N -0.909 114.840 115.700 0.081 0.000 2.436 16 S HA -0.121 4.304 4.470 -0.074 0.000 0.228 16 S C 1.599 176.260 174.600 0.102 0.000 1.014 16 S CA 0.525 58.763 58.200 0.064 0.000 0.950 16 S CB -0.271 62.960 63.200 0.051 0.000 0.784 16 S HN 0.615 nan 8.310 nan 0.000 0.504 17 Y N 1.673 121.994 120.300 0.034 0.000 2.286 17 Y HA 0.203 4.731 4.550 -0.035 0.000 0.293 17 Y C 1.729 177.702 175.900 0.121 0.000 1.124 17 Y CA 1.173 59.322 58.100 0.081 0.000 1.178 17 Y CB -0.170 38.318 38.460 0.048 0.000 1.010 17 Y HN 0.214 nan 8.280 nan 0.000 0.536 18 L N -1.004 120.280 121.223 0.101 0.000 2.141 18 L HA -0.184 4.111 4.340 -0.074 0.000 0.209 18 L C 2.218 179.050 176.870 -0.064 0.000 1.094 18 L CA 1.504 56.348 54.840 0.006 0.000 0.763 18 L CB -0.791 41.304 42.059 0.059 0.000 0.908 18 L HN 0.178 nan 8.230 nan 0.000 0.437 19 T N -0.843 113.689 114.554 -0.035 0.000 2.674 19 T HA -0.272 4.033 4.350 -0.074 0.000 0.265 19 T C 1.711 176.337 174.700 -0.123 0.000 1.039 19 T CA 1.745 63.809 62.100 -0.060 0.000 1.150 19 T CB -0.433 68.408 68.868 -0.045 0.000 0.864 19 T HN 0.378 nan 8.240 nan 0.000 0.427 20 Y N 1.992 122.139 120.300 -0.255 0.000 2.151 20 Y HA -0.240 4.278 4.550 -0.054 0.000 0.284 20 Y C 2.583 178.317 175.900 -0.276 0.000 1.166 20 Y CA 1.817 59.737 58.100 -0.300 0.000 1.163 20 Y CB -0.609 37.636 38.460 -0.359 0.000 0.974 20 Y HN 0.118 nan 8.280 nan 0.000 0.511 21 Q N 0.431 119.851 119.800 -0.634 0.000 2.123 21 Q HA -0.032 4.263 4.340 -0.074 0.000 0.199 21 Q C 2.371 178.140 176.000 -0.385 0.000 0.966 21 Q CA 1.659 57.077 55.803 -0.642 0.000 0.845 21 Q CB -0.541 27.950 28.738 -0.413 0.000 0.907 21 Q HN 0.584 nan 8.270 nan 0.000 0.439 22 A N -0.604 122.066 122.820 -0.250 0.000 1.877 22 A HA -0.154 4.121 4.320 -0.074 0.000 0.216 22 A C 2.223 179.711 177.584 -0.159 0.000 1.186 22 A CA 1.716 53.659 52.037 -0.155 0.000 0.620 22 A CB -0.940 18.006 19.000 -0.090 0.000 0.822 22 A HN 0.270 nan 8.150 nan 0.000 0.443 23 V N 0.115 119.919 119.914 -0.183 0.000 2.407 23 V HA -0.254 3.822 4.120 -0.074 0.000 0.248 23 V C 2.641 178.631 176.094 -0.172 0.000 1.055 23 V CA 2.221 64.448 62.300 -0.120 0.000 1.049 23 V CB -0.845 30.938 31.823 -0.067 0.000 0.662 23 V HN 0.637 nan 8.190 nan 0.000 0.455 24 R N -0.155 120.140 120.500 -0.342 0.000 2.081 24 R HA -0.132 4.164 4.340 -0.074 0.000 0.235 24 R C 2.274 178.469 176.300 -0.175 0.000 1.131 24 R CA 1.590 57.505 56.100 -0.308 0.000 0.960 24 R CB -0.229 29.763 30.300 -0.513 0.000 0.856 24 R HN 0.447 nan 8.270 nan 0.000 0.436 25 L N 0.196 121.322 121.223 -0.162 0.000 2.056 25 L HA -0.163 4.132 4.340 -0.074 0.000 0.207 25 L C 2.443 179.275 176.870 -0.062 0.000 1.078 25 L CA 1.136 55.917 54.840 -0.099 0.000 0.749 25 L CB -0.314 41.691 42.059 -0.090 0.000 0.901 25 L HN 0.251 nan 8.230 nan 0.000 0.433 26 I N -0.722 119.815 120.570 -0.055 0.000 2.439 26 I HA -0.263 3.863 4.170 -0.074 0.000 0.251 26 I C 2.827 178.941 176.117 -0.004 0.000 1.139 26 I CA 1.143 62.431 61.300 -0.020 0.000 1.438 26 I CB -0.111 37.886 38.000 -0.005 0.000 1.085 26 I HN 0.208 nan 8.210 nan 0.000 0.427 27 S N 0.197 115.888 115.700 -0.015 0.000 2.382 27 S HA -0.251 4.174 4.470 -0.074 0.000 0.228 27 S C 2.003 176.602 174.600 -0.001 0.000 1.027 27 S CA 1.507 59.709 58.200 0.003 0.000 0.991 27 S CB -0.130 63.063 63.200 -0.012 0.000 0.823 27 S HN 0.447 nan 8.310 nan 0.000 0.469 28 Q N 0.153 119.940 119.800 -0.021 0.000 2.079 28 Q HA -0.058 4.237 4.340 -0.074 0.000 0.200 28 Q C 2.488 178.483 176.000 -0.008 0.000 0.974 28 Q CA 1.668 57.461 55.803 -0.016 0.000 0.840 28 Q CB -0.141 28.580 28.738 -0.029 0.000 0.898 28 Q HN 0.643 nan 8.270 nan 0.000 0.430 29 Q N 0.025 119.819 119.800 -0.009 0.000 2.084 29 Q HA -0.135 4.160 4.340 -0.074 0.000 0.202 29 Q C 1.985 177.988 176.000 0.005 0.000 0.978 29 Q CA 1.150 56.950 55.803 -0.004 0.000 0.844 29 Q CB 0.011 28.745 28.738 -0.007 0.000 0.898 29 Q HN 0.353 nan 8.270 nan 0.000 0.426 30 L N 0.260 121.492 121.223 0.015 0.000 2.093 30 L HA -0.174 4.122 4.340 -0.074 0.000 0.208 30 L C 2.468 179.354 176.870 0.027 0.000 1.085 30 L CA 1.215 56.071 54.840 0.027 0.000 0.755 30 L CB -0.626 41.464 42.059 0.052 0.000 0.904 30 L HN 0.293 nan 8.230 nan 0.000 0.435 31 S N -1.028 114.686 115.700 0.024 0.000 2.465 31 S HA -0.233 4.193 4.470 -0.074 0.000 0.241 31 S C 1.671 176.281 174.600 0.016 0.000 1.000 31 S CA 1.510 59.723 58.200 0.022 0.000 0.964 31 S CB -0.184 63.026 63.200 0.016 0.000 0.763 31 S HN 0.527 nan 8.310 nan 0.000 0.512 32 E N 0.542 120.749 120.200 0.011 0.000 2.110 32 E HA -0.008 4.297 4.350 -0.074 0.000 0.193 32 E C 2.370 178.974 176.600 0.006 0.000 0.950 32 E CA 1.069 57.473 56.400 0.007 0.000 0.840 32 E CB 0.111 29.812 29.700 0.002 0.000 0.809 32 E HN 0.767 nan 8.360 nan 0.000 0.465 33 T N -1.832 112.725 114.554 0.006 0.000 2.976 33 T HA 0.008 4.314 4.350 -0.074 0.000 0.257 33 T C 0.887 175.590 174.700 0.004 0.000 1.051 33 T CA 0.576 62.678 62.100 0.003 0.000 1.141 33 T CB -0.017 68.851 68.868 -0.000 0.000 0.881 33 T HN -0.022 nan 8.240 nan 0.000 0.461 34 N N 1.355 120.062 118.700 0.011 0.000 2.716 34 N HA 0.277 4.973 4.740 -0.074 0.000 0.245 34 N C -2.355 173.173 175.510 0.029 0.000 1.495 34 N CA -1.609 51.449 53.050 0.013 0.000 0.759 34 N CB 1.625 40.114 38.487 0.004 0.000 1.261 34 N HN 0.021 nan 8.380 nan 0.000 0.515 35 P HA -0.100 nan 4.420 nan 0.000 0.218 35 P C 1.488 178.823 177.300 0.060 0.000 1.148 35 P CA 1.114 64.239 63.100 0.041 0.000 0.822 35 P CB 0.181 31.899 31.700 0.030 0.000 0.784 36 G N 0.515 109.346 108.800 0.052 0.000 2.446 36 G HA2 -0.278 3.637 3.960 -0.074 0.000 0.217 36 G HA3 -0.278 3.637 3.960 -0.074 0.000 0.217 36 G C 1.681 176.653 174.900 0.121 0.000 1.168 36 G CA 0.589 45.730 45.100 0.068 0.000 0.771 36 G HN 0.312 nan 8.290 nan 0.000 0.551 37 Q N 0.137 119.999 119.800 0.104 0.000 2.124 37 Q HA -0.016 4.279 4.340 -0.074 0.000 0.202 37 Q C 3.034 179.212 176.000 0.297 0.000 0.977 37 Q CA 1.076 56.998 55.803 0.198 0.000 0.850 37 Q CB -0.256 28.542 28.738 0.101 0.000 0.901 37 Q HN 0.499 nan 8.270 nan 0.000 0.429 38 A N 0.841 123.763 122.820 0.170 0.000 1.902 38 A HA -0.184 4.092 4.320 -0.074 0.000 0.217 38 A C 2.014 179.672 177.584 0.124 0.000 1.181 38 A CA 1.209 53.323 52.037 0.129 0.000 0.623 38 A CB -0.487 18.558 19.000 0.076 0.000 0.818 38 A HN 0.247 nan 8.150 nan 0.000 0.443 39 I N -2.401 118.248 120.570 0.131 0.000 2.163 39 I HA -0.222 3.904 4.170 -0.074 0.000 0.240 39 I C 2.256 178.457 176.117 0.139 0.000 1.081 39 I CA 1.534 62.900 61.300 0.109 0.000 1.353 39 I CB -0.431 37.628 38.000 0.098 0.000 1.054 39 I HN 0.705 nan 8.210 nan 0.000 0.407 40 W N 1.319 122.641 121.300 0.038 0.000 2.290 40 W HA -0.343 4.275 4.660 -0.070 0.000 0.323 40 W C 2.299 178.875 176.519 0.096 0.000 1.260 40 W CA 2.026 59.405 57.345 0.056 0.000 1.266 40 W CB -0.637 28.842 29.460 0.031 0.000 1.149 40 W HN 0.159 nan 8.180 nan 0.000 0.482 41 L N 1.543 122.687 121.223 -0.131 0.000 2.131 41 L HA 0.084 4.380 4.340 -0.074 0.000 0.210 41 L C 2.401 179.127 176.870 -0.240 0.000 1.092 41 L CA 2.620 57.172 54.840 -0.480 0.000 0.759 41 L CB -1.456 40.587 42.059 -0.027 0.000 0.903 41 L HN 0.144 nan 8.230 nan 0.000 0.435 42 G N -0.501 108.240 108.800 -0.097 0.000 2.433 42 G HA2 -0.336 3.579 3.960 -0.074 0.000 0.216 42 G HA3 -0.336 3.579 3.960 -0.074 0.000 0.216 42 G C 1.403 176.260 174.900 -0.071 0.000 1.186 42 G CA 0.914 45.989 45.100 -0.040 0.000 0.779 42 G HN 0.570 nan 8.290 nan 0.000 0.543 43 E N -0.277 119.855 120.200 -0.113 0.000 2.299 43 E HA 0.044 4.349 4.350 -0.074 0.000 0.193 43 E C 1.864 178.339 176.600 -0.209 0.000 0.998 43 E CA 0.139 56.465 56.400 -0.124 0.000 0.851 43 E CB -0.597 29.058 29.700 -0.075 0.000 0.795 43 E HN 0.347 nan 8.360 nan 0.000 0.492 44 F N 0.969 120.620 119.950 -0.498 0.000 2.126 44 F HA -0.154 4.325 4.527 -0.080 0.000 0.299 44 F C 2.033 177.652 175.800 -0.302 0.000 1.096 44 F CA 1.797 59.472 58.000 -0.542 0.000 1.255 44 F CB -0.257 38.134 39.000 -1.016 0.000 0.997 44 F HN 0.029 nan 8.300 nan 0.000 0.479 45 S N -0.229 115.474 115.700 0.005 0.000 2.453 45 S HA -0.104 4.322 4.470 -0.074 0.000 0.231 45 S C 1.726 176.333 174.600 0.012 0.000 1.005 45 S CA 0.785 59.091 58.200 0.177 0.000 0.949 45 S CB -0.192 63.149 63.200 0.235 0.000 0.774 45 S HN 0.384 nan 8.310 nan 0.000 0.510 46 K N 0.621 120.965 120.400 -0.093 0.000 2.296 46 K HA 0.103 4.378 4.320 -0.074 0.000 0.200 46 K C 2.138 178.610 176.600 -0.213 0.000 1.048 46 K CA 0.569 56.786 56.287 -0.117 0.000 0.966 46 K CB 0.048 32.487 32.500 -0.101 0.000 0.754 46 K HN 0.145 nan 8.250 nan 0.000 0.466 47 R N -0.405 119.856 120.500 -0.400 0.000 2.112 47 R HA 0.058 4.353 4.340 -0.074 0.000 0.216 47 R C 0.173 175.988 176.300 -0.809 0.000 1.080 47 R CA 0.623 56.335 56.100 -0.646 0.000 0.996 47 R CB 0.394 30.127 30.300 -0.944 0.000 0.902 47 R HN 0.121 nan 8.270 nan 0.000 0.449 48 H N 0.697 119.556 119.070 -0.353 0.000 2.708 48 H HA 0.246 4.756 4.556 -0.078 0.000 0.320 48 H C -2.418 172.978 175.328 0.114 0.000 0.991 48 H CA -3.094 52.847 56.048 -0.179 0.000 1.243 48 H CB 1.407 30.932 29.762 -0.395 0.000 1.446 48 H HN 0.009 nan 8.280 nan 0.000 0.502 49 P HA 0.001 nan 4.420 nan 0.000 0.270 49 P C 1.218 178.601 177.300 0.138 0.000 1.242 49 P CA -0.148 63.027 63.100 0.125 0.000 0.768 49 P CB 1.059 32.795 31.700 0.059 0.000 0.820 50 I N 4.218 124.793 120.570 0.008 0.000 2.248 50 I HA -0.347 3.778 4.170 -0.074 0.000 0.248 50 I C 2.063 178.118 176.117 -0.104 0.000 1.107 50 I CA 1.824 62.970 61.300 -0.255 0.000 1.373 50 I CB -0.303 37.494 38.000 -0.337 0.000 1.055 50 I HN 0.243 nan 8.210 nan 0.000 0.418 51 Q N 0.739 120.512 119.800 -0.046 0.000 2.268 51 Q HA -0.242 4.054 4.340 -0.074 0.000 0.213 51 Q C 0.776 176.785 176.000 0.014 0.000 0.995 51 Q CA 1.752 57.547 55.803 -0.013 0.000 0.901 51 Q CB -0.381 28.351 28.738 -0.011 0.000 0.921 51 Q HN 0.586 nan 8.270 nan 0.000 0.421 52 E N -0.250 119.973 120.200 0.037 0.000 2.206 52 E HA 0.109 4.414 4.350 -0.074 0.000 0.244 52 E C 0.538 177.190 176.600 0.087 0.000 1.055 52 E CA 0.007 56.442 56.400 0.059 0.000 0.970 52 E CB 0.459 30.200 29.700 0.069 0.000 1.256 52 E HN 0.267 nan 8.360 nan 0.000 0.456 53 S N 2.656 118.387 115.700 0.052 0.000 2.368 53 S HA -0.272 4.153 4.470 -0.074 0.000 0.226 53 S C 1.363 176.038 174.600 0.124 0.000 1.044 53 S CA 1.825 60.057 58.200 0.054 0.000 1.062 53 S CB -0.011 63.206 63.200 0.028 0.000 0.931 53 S HN 0.373 nan 8.310 nan 0.000 0.440 54 D N 1.033 121.489 120.400 0.094 0.000 2.117 54 D HA 0.029 4.624 4.640 -0.074 0.000 0.198 54 D C 1.977 178.337 176.300 0.100 0.000 0.982 54 D CA 0.721 54.776 54.000 0.090 0.000 0.828 54 D CB -0.534 40.302 40.800 0.060 0.000 0.967 54 D HN 0.304 nan 8.370 nan 0.000 0.464 55 L N 0.135 121.415 121.223 0.095 0.000 2.079 55 L HA -0.174 4.122 4.340 -0.074 0.000 0.210 55 L C 2.195 179.121 176.870 0.094 0.000 1.081 55 L CA 1.321 56.203 54.840 0.070 0.000 0.752 55 L CB -1.012 41.080 42.059 0.055 0.000 0.896 55 L HN 0.157 nan 8.230 nan 0.000 0.433 56 Y N -0.640 119.689 120.300 0.049 0.000 2.184 56 Y HA -0.195 4.322 4.550 -0.055 0.000 0.290 56 Y C 2.318 178.316 175.900 0.164 0.000 1.129 56 Y CA 1.442 59.626 58.100 0.139 0.000 1.144 56 Y CB -0.050 38.520 38.460 0.183 0.000 0.995 56 Y HN 0.072 nan 8.280 nan 0.000 0.513 57 L N 0.127 121.550 121.223 0.333 0.000 2.083 57 L HA -0.199 4.097 4.340 -0.074 0.000 0.209 57 L C 2.272 179.192 176.870 0.084 0.000 1.083 57 L CA 1.652 56.602 54.840 0.184 0.000 0.752 57 L CB -0.564 41.590 42.059 0.159 0.000 0.899 57 L HN 0.273 nan 8.230 nan 0.000 0.433 58 E N 0.410 120.653 120.200 0.071 0.000 2.072 58 E HA -0.070 4.235 4.350 -0.074 0.000 0.191 58 E C 1.310 177.918 176.600 0.014 0.000 0.985 58 E CA 0.661 57.080 56.400 0.032 0.000 0.801 58 E CB -0.026 29.687 29.700 0.021 0.000 0.750 58 E HN 0.503 nan 8.360 nan 0.000 0.452 63 E N 0.550 120.781 120.200 0.052 0.000 2.367 63 E HA 0.202 4.507 4.350 -0.074 0.000 0.204 63 E C 0.173 176.676 176.600 -0.162 0.000 0.840 63 E CA 0.192 56.607 56.400 0.025 0.000 1.051 63 E CB 0.818 30.672 29.700 0.257 0.000 1.051 63 E HN 0.162 nan 8.360 nan 0.000 0.509 64 N N 0.319 118.921 118.700 -0.164 0.000 2.969 64 N HA 0.072 4.767 4.740 -0.074 0.000 0.230 64 N C -0.564 174.861 175.510 -0.142 0.000 1.397 64 N CA 0.087 52.976 53.050 -0.268 0.000 0.762 64 N CB 0.516 38.644 38.487 -0.598 0.000 1.495 64 N HN -0.120 nan 8.380 nan 0.000 0.583 65 K N 0.539 120.878 120.400 -0.102 0.000 2.228 65 K HA -0.049 4.226 4.320 -0.074 0.000 0.202 65 K C 1.315 177.884 176.600 -0.051 0.000 1.051 65 K CA 0.729 56.981 56.287 -0.058 0.000 0.960 65 K CB 0.439 32.911 32.500 -0.045 0.000 0.743 65 K HN 0.539 nan 8.250 nan 0.000 0.458 66 E N 1.361 121.520 120.200 -0.069 0.000 2.085 66 E HA -0.202 4.103 4.350 -0.074 0.000 0.194 66 E C 1.911 178.488 176.600 -0.038 0.000 0.994 66 E CA 0.923 57.291 56.400 -0.054 0.000 0.801 66 E CB 0.071 29.731 29.700 -0.067 0.000 0.743 66 E HN 0.167 nan 8.360 nan 0.000 0.453 67 L N 0.464 121.660 121.223 -0.045 0.000 2.109 67 L HA -0.105 4.190 4.340 -0.074 0.000 0.207 67 L C 2.432 179.312 176.870 0.016 0.000 1.086 67 L CA 0.822 55.659 54.840 -0.004 0.000 0.760 67 L CB -0.286 41.789 42.059 0.027 0.000 0.910 67 L HN 0.209 nan 8.230 nan 0.000 0.437 68 V N 0.374 120.291 119.914 0.005 0.000 2.287 68 V HA -0.329 3.746 4.120 -0.074 0.000 0.248 68 V C 2.566 178.673 176.094 0.022 0.000 1.053 68 V CA 1.588 63.902 62.300 0.023 0.000 1.027 68 V CB -0.416 31.416 31.823 0.014 0.000 0.646 68 V HN 0.368 nan 8.190 nan 0.000 0.447 69 L N -0.375 120.853 121.223 0.007 0.000 2.079 69 L HA -0.231 4.064 4.340 -0.074 0.000 0.210 69 L C 2.714 179.588 176.870 0.007 0.000 1.081 69 L CA 2.027 56.871 54.840 0.006 0.000 0.752 69 L CB -0.589 41.468 42.059 -0.003 0.000 0.896 69 L HN 0.317 nan 8.230 nan 0.000 0.433 70 R N 0.905 121.409 120.500 0.006 0.000 2.062 70 R HA -0.132 4.164 4.340 -0.074 0.000 0.231 70 R C 2.247 178.553 176.300 0.010 0.000 1.136 70 R CA 1.394 57.497 56.100 0.005 0.000 0.948 70 R CB -0.388 29.913 30.300 0.003 0.000 0.845 70 R HN 0.158 nan 8.270 nan 0.000 0.430 71 I N 0.914 121.497 120.570 0.022 0.000 2.145 71 I HA -0.385 3.740 4.170 -0.074 0.000 0.244 71 I C 2.127 178.255 176.117 0.017 0.000 1.075 71 I CA 1.599 62.913 61.300 0.024 0.000 1.332 71 I CB -0.358 37.677 38.000 0.058 0.000 1.033 71 I HN 0.254 nan 8.210 nan 0.000 0.410 72 L N -0.475 120.762 121.223 0.023 0.000 1.989 72 L HA -0.233 4.062 4.340 -0.074 0.000 0.211 72 L C 2.648 179.525 176.870 0.012 0.000 1.071 72 L CA 1.823 56.675 54.840 0.020 0.000 0.749 72 L CB -1.330 40.741 42.059 0.021 0.000 0.890 72 L HN 0.244 nan 8.230 nan 0.000 0.431 73 T N -0.128 114.431 114.554 0.008 0.000 2.635 73 T HA -0.187 4.118 4.350 -0.074 0.000 0.267 73 T C 1.984 176.684 174.700 0.000 0.000 1.040 73 T CA 1.658 63.760 62.100 0.004 0.000 1.156 73 T CB -0.256 68.613 68.868 0.002 0.000 0.863 73 T HN 0.065 nan 8.240 nan 0.000 0.430 74 V N 2.397 122.309 119.914 -0.004 0.000 2.515 74 V HA -0.128 3.947 4.120 -0.074 0.000 0.250 74 V C 2.677 178.762 176.094 -0.016 0.000 1.058 74 V CA 1.744 64.036 62.300 -0.014 0.000 1.064 74 V CB -0.667 31.143 31.823 -0.022 0.000 0.675 74 V HN 0.497 nan 8.190 nan 0.000 0.461 75 R N 0.638 121.131 120.500 -0.011 0.000 2.148 75 R HA -0.156 4.140 4.340 -0.074 0.000 0.223 75 R C 1.988 178.290 176.300 0.003 0.000 1.088 75 R CA 1.980 58.074 56.100 -0.010 0.000 0.985 75 R CB -0.298 29.999 30.300 -0.005 0.000 0.880 75 R HN 0.601 nan 8.270 nan 0.000 0.451 76 E N 0.441 120.645 120.200 0.007 0.000 2.112 76 E HA -0.105 4.200 4.350 -0.074 0.000 0.190 76 E C 1.358 177.965 176.600 0.013 0.000 0.979 76 E CA 0.797 57.205 56.400 0.013 0.000 0.814 76 E CB 0.140 29.848 29.700 0.014 0.000 0.762 76 E HN 0.372 nan 8.360 nan 0.000 0.460 77 N N 0.701 119.405 118.700 0.006 0.000 2.080 77 N HA -0.156 4.540 4.740 -0.074 0.000 0.189 77 N C 1.770 177.282 175.510 0.004 0.000 1.036 77 N CA 0.667 53.720 53.050 0.005 0.000 0.846 77 N CB -0.452 38.033 38.487 -0.003 0.000 1.015 77 N HN 0.118 nan 8.380 nan 0.000 0.423 78 L N 1.267 122.487 121.223 -0.005 0.000 2.043 78 L HA -0.129 4.166 4.340 -0.074 0.000 0.212 78 L C 2.169 179.047 176.870 0.013 0.000 1.075 78 L CA 1.490 56.325 54.840 -0.008 0.000 0.752 78 L CB -1.134 40.912 42.059 -0.022 0.000 0.891 78 L HN 0.151 nan 8.230 nan 0.000 0.432 79 A N -1.390 121.444 122.820 0.023 0.000 1.872 79 A HA -0.192 4.084 4.320 -0.074 0.000 0.214 79 A C 2.198 179.813 177.584 0.051 0.000 1.187 79 A CA 1.400 53.461 52.037 0.041 0.000 0.614 79 A CB -0.548 18.475 19.000 0.039 0.000 0.826 79 A HN 0.481 nan 8.150 nan 0.000 0.442 80 E N -0.804 119.422 120.200 0.043 0.000 2.171 80 E HA -0.174 4.131 4.350 -0.074 0.000 0.197 80 E C 1.942 178.584 176.600 0.070 0.000 0.997 80 E CA 0.921 57.351 56.400 0.050 0.000 0.810 80 E CB -0.271 29.452 29.700 0.037 0.000 0.738 80 E HN 0.631 nan 8.360 nan 0.000 0.467 81 G N -0.198 108.635 108.800 0.055 0.000 2.494 81 G HA2 -0.086 3.829 3.960 -0.074 0.000 0.216 81 G HA3 -0.086 3.829 3.960 -0.074 0.000 0.216 81 G C 1.403 176.352 174.900 0.081 0.000 1.140 81 G CA 0.184 45.319 45.100 0.058 0.000 0.801 81 G HN 0.200 nan 8.290 nan 0.000 0.536 82 V N -0.315 119.647 119.914 0.079 0.000 3.539 82 V HA 0.310 4.385 4.120 -0.074 0.000 0.262 82 V C 2.454 178.659 176.094 0.185 0.000 1.381 82 V CA 0.095 62.435 62.300 0.067 0.000 1.060 82 V CB 0.198 32.013 31.823 -0.013 0.000 0.842 82 V HN 0.281 nan 8.190 nan 0.000 0.445 83 L N 0.923 122.237 121.223 0.152 0.000 1.989 83 L HA -0.165 4.130 4.340 -0.074 0.000 0.211 83 L C 2.960 179.921 176.870 0.152 0.000 1.071 83 L CA 2.568 57.487 54.840 0.131 0.000 0.749 83 L CB -0.896 41.217 42.059 0.089 0.000 0.890 83 L HN 0.539 nan 8.230 nan 0.000 0.431 84 E N 0.037 120.328 120.200 0.153 0.000 2.187 84 E HA -0.288 4.017 4.350 -0.074 0.000 0.199 84 E C 1.738 178.353 176.600 0.025 0.000 1.004 84 E CA 1.997 58.431 56.400 0.057 0.000 0.813 84 E CB -1.147 28.545 29.700 -0.013 0.000 0.736 84 E HN 0.497 nan 8.360 nan 0.000 0.468 85 F N -0.141 119.817 119.950 0.013 0.000 2.456 85 F HA 0.183 4.664 4.527 -0.077 0.000 0.298 85 F C 2.176 177.983 175.800 0.010 0.000 1.104 85 F CA 0.650 58.657 58.000 0.012 0.000 1.435 85 F CB 0.036 39.044 39.000 0.014 0.000 1.078 85 F HN 0.120 nan 8.300 nan 0.000 0.546 86 L N -0.255 121.077 121.223 0.182 0.000 2.131 86 L HA -0.072 4.223 4.340 -0.074 0.000 0.206 86 L C -0.247 176.661 176.870 0.062 0.000 1.087 86 L CA 0.901 55.808 54.840 0.111 0.000 0.767 86 L CB -1.740 40.372 42.059 0.088 0.000 0.917 86 L HN 0.059 nan 8.230 nan 0.000 0.441 87 P HA -0.151 nan 4.420 nan 0.000 0.216 87 P C 0.641 177.950 177.300 0.015 0.000 1.153 87 P CA 0.820 63.934 63.100 0.022 0.000 0.848 87 P CB 0.057 31.766 31.700 0.015 0.000 0.787 91 L N 1.044 122.265 121.223 -0.004 0.000 2.141 91 L HA 0.097 4.392 4.340 -0.074 0.000 0.209 91 L C 2.340 179.205 176.870 -0.009 0.000 1.094 91 L CA 2.836 57.671 54.840 -0.008 0.000 0.763 91 L CB -0.284 41.773 42.059 -0.003 0.000 0.908 91 L HN 0.418 nan 8.230 nan 0.000 0.437 92 S N -1.608 114.089 115.700 -0.005 0.000 2.395 92 S HA -0.135 4.290 4.470 -0.074 0.000 0.225 92 S C 1.880 176.472 174.600 -0.014 0.000 1.027 92 S CA 0.860 59.055 58.200 -0.007 0.000 0.965 92 S CB -0.076 63.124 63.200 -0.000 0.000 0.812 92 S HN 0.622 nan 8.310 nan 0.000 0.482 93 Q N 0.243 120.035 119.800 -0.013 0.000 2.119 93 Q HA 0.021 4.316 4.340 -0.074 0.000 0.201 93 Q C 2.077 178.056 176.000 -0.034 0.000 0.972 93 Q CA 1.537 57.327 55.803 -0.022 0.000 0.847 93 Q CB -0.190 28.539 28.738 -0.016 0.000 0.903 93 Q HN 0.569 nan 8.270 nan 0.000 0.433 94 I N 0.650 121.203 120.570 -0.029 0.000 2.163 94 I HA -0.286 3.839 4.170 -0.074 0.000 0.240 94 I C 2.160 178.255 176.117 -0.037 0.000 1.081 94 I CA 1.201 62.483 61.300 -0.031 0.000 1.353 94 I CB -0.131 37.853 38.000 -0.026 0.000 1.054 94 I HN 0.117 nan 8.210 nan 0.000 0.407 95 K N 0.179 120.561 120.400 -0.030 0.000 2.074 95 K HA -0.294 3.981 4.320 -0.074 0.000 0.209 95 K C 2.163 178.737 176.600 -0.042 0.000 1.048 95 K CA 1.667 57.937 56.287 -0.029 0.000 0.926 95 K CB -0.223 32.265 32.500 -0.020 0.000 0.713 95 K HN 0.346 nan 8.250 nan 0.000 0.444 96 Q N 0.038 119.810 119.800 -0.047 0.000 2.167 96 Q HA -0.131 4.164 4.340 -0.074 0.000 0.202 96 Q C 2.119 178.055 176.000 -0.107 0.000 0.970 96 Q CA 1.404 57.171 55.803 -0.061 0.000 0.855 96 Q CB 0.114 28.822 28.738 -0.049 0.000 0.911 96 Q HN 0.189 nan 8.270 nan 0.000 0.438 97 S N -0.114 115.510 115.700 -0.126 0.000 2.388 97 S HA -0.065 4.360 4.470 -0.074 0.000 0.223 97 S C 1.511 175.924 174.600 -0.311 0.000 1.034 97 S CA 0.775 58.830 58.200 -0.242 0.000 0.963 97 S CB -0.125 62.974 63.200 -0.167 0.000 0.827 97 S HN 0.423 nan 8.310 nan 0.000 0.481 98 N N 1.761 120.388 118.700 -0.121 0.000 2.096 98 N HA -0.104 4.591 4.740 -0.074 0.000 0.195 98 N C 1.781 177.258 175.510 -0.054 0.000 1.017 98 N CA 1.612 54.636 53.050 -0.043 0.000 0.870 98 N CB -1.285 37.193 38.487 -0.015 0.000 1.024 98 N HN 0.551 nan 8.380 nan 0.000 0.434 99 G N 1.025 109.780 108.800 -0.074 0.000 2.421 99 G HA2 -0.251 3.664 3.960 -0.074 0.000 0.216 99 G HA3 -0.251 3.664 3.960 -0.074 0.000 0.216 99 G C 1.523 176.385 174.900 -0.064 0.000 1.171 99 G CA 0.744 45.810 45.100 -0.055 0.000 0.775 99 G HN 0.313 nan 8.290 nan 0.000 0.543 100 N N 0.428 119.049 118.700 -0.131 0.000 2.135 100 N HA -0.065 4.631 4.740 -0.074 0.000 0.186 100 N C 1.913 177.399 175.510 -0.039 0.000 1.027 100 N CA 1.097 54.078 53.050 -0.115 0.000 0.849 100 N CB -0.625 37.758 38.487 -0.173 0.000 1.002 100 N HN 0.320 nan 8.380 nan 0.000 0.425 101 H N 1.077 120.143 119.070 -0.008 0.000 2.353 101 H HA 0.061 4.570 4.556 -0.078 0.000 0.300 101 H C 2.155 177.478 175.328 -0.008 0.000 1.090 101 H CA 0.937 56.980 56.048 -0.009 0.000 1.327 101 H CB -0.126 29.630 29.762 -0.011 0.000 1.383 101 H HN 0.193 nan 8.280 nan 0.000 0.508 102 R N 0.460 121.018 120.500 0.097 0.000 2.070 102 R HA -0.039 4.256 4.340 -0.074 0.000 0.233 102 R C 2.601 178.923 176.300 0.036 0.000 1.137 102 R CA 1.052 57.183 56.100 0.052 0.000 0.945 102 R CB -0.028 30.288 30.300 0.027 0.000 0.845 102 R HN 0.198 nan 8.270 nan 0.000 0.430 103 R N -0.467 120.048 120.500 0.025 0.000 2.127 103 R HA -0.110 4.185 4.340 -0.074 0.000 0.238 103 R C 2.435 178.750 176.300 0.024 0.000 1.134 103 R CA 1.513 57.624 56.100 0.017 0.000 0.975 103 R CB -0.263 30.041 30.300 0.005 0.000 0.865 103 R HN 0.150 nan 8.270 nan 0.000 0.447 104 S N 0.728 116.453 115.700 0.041 0.000 2.371 104 S HA -0.043 4.382 4.470 -0.074 0.000 0.224 104 S C 1.860 176.479 174.600 0.031 0.000 1.029 104 S CA 0.641 58.867 58.200 0.042 0.000 0.978 104 S CB -0.030 63.213 63.200 0.073 0.000 0.833 104 S HN 0.281 nan 8.310 nan 0.000 0.466 105 L N 0.798 122.042 121.223 0.035 0.000 2.005 105 L HA -0.010 4.285 4.340 -0.074 0.000 0.207 105 L C 2.183 179.061 176.870 0.014 0.000 1.072 105 L CA 1.359 56.211 54.840 0.020 0.000 0.744 105 L CB -0.218 41.854 42.059 0.022 0.000 0.895 105 L HN 0.369 nan 8.230 nan 0.000 0.433 106 L N -0.631 120.601 121.223 0.016 0.000 2.034 106 L HA -0.105 4.191 4.340 -0.074 0.000 0.203 106 L C 3.110 179.985 176.870 0.008 0.000 1.074 106 L CA 1.335 56.182 54.840 0.011 0.000 0.748 106 L CB -1.241 40.824 42.059 0.011 0.000 0.905 106 L HN 0.304 nan 8.230 nan 0.000 0.439 107 E N 0.907 121.113 120.200 0.009 0.000 2.077 107 E HA -0.219 4.086 4.350 -0.074 0.000 0.193 107 E C 2.277 178.882 176.600 0.007 0.000 0.989 107 E CA 1.693 58.097 56.400 0.007 0.000 0.800 107 E CB -0.963 28.741 29.700 0.007 0.000 0.746 107 E HN 0.535 nan 8.360 nan 0.000 0.452 108 R N -0.649 119.856 120.500 0.009 0.000 2.363 108 R HA 0.705 5.000 4.340 -0.074 0.000 0.236 108 R C 0.851 177.154 176.300 0.005 0.000 0.966 108 R CA 0.940 57.044 56.100 0.007 0.000 1.100 108 R CB -1.414 28.892 30.300 0.010 0.000 1.125 108 R HN 1.229 nan 8.270 nan 0.000 0.514 109 L N 0.000 121.226 121.223 0.005 0.000 2.949 109 L HA 0.000 4.295 4.340 -0.074 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.060 42.059 0.002 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502