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 2i9c_1_A DATA FIRST_RESID 3 DATA SEQUENCE KLDLHQXTTQ DLVALFAKVT VEQDDALLGN QISRFNRLFG VXAEIADELK DATA SEQUENCE ARDGDQRTAL LSLFEYPNXQ VRLQAAKLTL AVAPVKAREQ LEAIVSSKWF DATA SEQUENCE PQAGDAGXCL DLLDDGTFKP K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.503 32.500 0.005 0.000 1.064 4 L N 0.980 122.204 121.223 0.002 0.000 2.334 4 L HA 0.594 4.935 4.340 0.002 0.000 0.276 4 L C -0.118 176.761 176.870 0.015 0.000 1.014 4 L CA -1.228 53.615 54.840 0.004 0.000 0.815 4 L CB 2.153 44.211 42.059 -0.002 0.000 1.268 4 L HN 0.666 nan 8.230 nan 0.000 0.428 5 D N 2.783 123.194 120.400 0.019 0.000 2.365 5 D HA 0.254 4.895 4.640 0.002 0.000 0.237 5 D C 0.140 176.468 176.300 0.046 0.000 1.190 5 D CA 0.129 54.151 54.000 0.037 0.000 0.867 5 D CB 0.930 41.745 40.800 0.026 0.000 1.050 5 D HN 0.384 nan 8.370 nan 0.000 0.491 6 L N 3.079 124.338 121.223 0.061 0.000 2.858 6 L HA 0.162 4.503 4.340 0.002 0.000 0.251 6 L C 1.494 178.396 176.870 0.053 0.000 1.149 6 L CA -0.284 54.581 54.840 0.041 0.000 0.955 6 L CB -0.062 42.007 42.059 0.017 0.000 1.289 6 L HN 0.514 nan 8.230 nan 0.000 0.542 7 H N -0.041 119.025 119.070 -0.006 0.000 2.489 7 H HA -0.034 4.523 4.556 0.002 0.000 0.293 7 H C 1.152 176.476 175.328 -0.006 0.000 1.066 7 H CA 1.048 57.093 56.048 -0.006 0.000 1.305 7 H CB 0.462 30.221 29.762 -0.005 0.000 1.386 7 H HN 0.197 nan 8.280 nan 0.000 0.551 11 T N 1.163 115.691 114.554 -0.043 0.000 2.720 11 T HA -0.146 4.205 4.350 0.002 0.000 0.268 11 T C 1.992 176.668 174.700 -0.041 0.000 1.037 11 T CA 1.745 63.815 62.100 -0.050 0.000 1.144 11 T CB -0.308 68.525 68.868 -0.059 0.000 0.864 11 T HN 0.589 nan 8.240 nan 0.000 0.444 12 Q N 0.896 120.677 119.800 -0.031 0.000 2.084 12 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 12 Q C 2.112 178.107 176.000 -0.009 0.000 0.978 12 Q CA 1.275 57.065 55.803 -0.022 0.000 0.844 12 Q CB -0.527 28.202 28.738 -0.015 0.000 0.898 12 Q HN 0.515 nan 8.270 nan 0.000 0.426 13 D N 0.326 120.722 120.400 -0.007 0.000 2.144 13 D HA -0.090 4.551 4.640 0.002 0.000 0.199 13 D C 2.142 178.447 176.300 0.008 0.000 0.984 13 D CA 0.581 54.583 54.000 0.003 0.000 0.834 13 D CB -0.160 40.640 40.800 0.001 0.000 0.955 13 D HN 0.183 nan 8.370 nan 0.000 0.465 14 L N 0.216 121.439 121.223 -0.000 0.000 2.012 14 L HA -0.176 4.165 4.340 0.002 0.000 0.210 14 L C 2.551 179.443 176.870 0.037 0.000 1.073 14 L CA 0.714 55.562 54.840 0.013 0.000 0.748 14 L CB -0.448 41.605 42.059 -0.010 0.000 0.891 14 L HN -0.045 nan 8.230 nan 0.000 0.431 15 V N 0.009 119.922 119.914 -0.002 0.000 2.287 15 V HA -0.320 3.801 4.120 0.002 0.000 0.248 15 V C 2.738 178.863 176.094 0.051 0.000 1.053 15 V CA 1.909 64.204 62.300 -0.010 0.000 1.027 15 V CB -0.968 30.821 31.823 -0.057 0.000 0.646 15 V HN 0.502 nan 8.190 nan 0.000 0.447 16 A N -0.374 122.470 122.820 0.040 0.000 1.902 16 A HA -0.179 4.142 4.320 0.002 0.000 0.217 16 A C 2.156 179.767 177.584 0.044 0.000 1.181 16 A CA 2.045 54.111 52.037 0.048 0.000 0.623 16 A CB -0.540 18.485 19.000 0.041 0.000 0.818 16 A HN 0.453 nan 8.150 nan 0.000 0.443 17 L N -1.663 119.586 121.223 0.044 0.000 2.093 17 L HA -0.005 4.336 4.340 0.002 0.000 0.208 17 L C 2.161 179.043 176.870 0.021 0.000 1.085 17 L CA 1.869 56.723 54.840 0.022 0.000 0.755 17 L CB -0.689 41.378 42.059 0.013 0.000 0.904 17 L HN 0.441 nan 8.230 nan 0.000 0.435 18 F N 0.306 120.202 119.950 -0.091 0.000 2.091 18 F HA -0.314 4.214 4.527 0.002 0.000 0.299 18 F C 2.303 178.009 175.800 -0.157 0.000 1.103 18 F CA 2.040 59.971 58.000 -0.115 0.000 1.228 18 F CB -0.408 38.530 39.000 -0.104 0.000 0.984 18 F HN 0.158 nan 8.300 nan 0.000 0.477 19 A N -0.098 122.775 122.820 0.089 0.000 1.902 19 A HA -0.194 4.127 4.320 0.002 0.000 0.217 19 A C 2.206 179.642 177.584 -0.247 0.000 1.181 19 A CA 1.798 53.709 52.037 -0.209 0.000 0.623 19 A CB -0.701 18.047 19.000 -0.419 0.000 0.818 19 A HN 0.460 nan 8.150 nan 0.000 0.443 20 K N -0.342 119.988 120.400 -0.116 0.000 2.032 20 K HA -0.142 4.179 4.320 0.002 0.000 0.209 20 K C 1.994 178.535 176.600 -0.097 0.000 1.048 20 K CA 1.806 58.052 56.287 -0.067 0.000 0.927 20 K CB -0.456 32.029 32.500 -0.025 0.000 0.712 20 K HN 0.528 nan 8.250 nan 0.000 0.441 21 V N -0.484 119.341 119.914 -0.148 0.000 2.548 21 V HA -0.167 3.954 4.120 0.002 0.000 0.249 21 V C 2.099 178.066 176.094 -0.212 0.000 1.055 21 V CA 2.083 64.278 62.300 -0.175 0.000 1.065 21 V CB -1.003 30.697 31.823 -0.206 0.000 0.681 21 V HN 0.383 nan 8.190 nan 0.000 0.462 22 T N -2.059 112.319 114.554 -0.293 0.000 2.942 22 T HA -0.009 4.342 4.350 0.002 0.000 0.265 22 T C 1.872 176.513 174.700 -0.097 0.000 1.062 22 T CA 1.320 63.272 62.100 -0.247 0.000 1.139 22 T CB -0.333 68.321 68.868 -0.357 0.000 0.883 22 T HN 0.318 nan 8.240 nan 0.000 0.468 23 V N 2.246 122.102 119.914 -0.096 0.000 2.287 23 V HA -0.199 3.922 4.120 0.002 0.000 0.248 23 V C 2.764 178.882 176.094 0.041 0.000 1.053 23 V CA 2.129 64.435 62.300 0.010 0.000 1.027 23 V CB -0.676 31.173 31.823 0.043 0.000 0.646 23 V HN 0.577 nan 8.190 nan 0.000 0.447 24 E N -0.619 119.588 120.200 0.010 0.000 2.153 24 E HA -0.261 4.090 4.350 0.002 0.000 0.194 24 E C 2.301 178.944 176.600 0.072 0.000 0.988 24 E CA 1.086 57.505 56.400 0.033 0.000 0.811 24 E CB -0.149 29.553 29.700 0.005 0.000 0.746 24 E HN 0.677 nan 8.360 nan 0.000 0.466 25 Q N 0.673 120.511 119.800 0.063 0.000 2.045 25 Q HA -0.238 4.103 4.340 0.002 0.000 0.206 25 Q C 1.937 178.124 176.000 0.310 0.000 0.991 25 Q CA 1.756 57.692 55.803 0.221 0.000 0.851 25 Q CB -0.148 28.685 28.738 0.158 0.000 0.911 25 Q HN 0.186 nan 8.270 nan 0.000 0.418 26 D N 0.434 120.951 120.400 0.196 0.000 2.092 26 D HA -0.183 4.458 4.640 0.002 0.000 0.193 26 D C 1.356 177.740 176.300 0.141 0.000 0.994 26 D CA 1.421 55.523 54.000 0.170 0.000 0.828 26 D CB -0.117 40.774 40.800 0.152 0.000 0.963 26 D HN 0.129 nan 8.370 nan 0.000 0.450 27 D N -0.202 120.272 120.400 0.123 0.000 2.104 27 D HA -0.160 4.481 4.640 0.002 0.000 0.194 27 D C 1.974 178.332 176.300 0.095 0.000 0.994 27 D CA 1.585 55.644 54.000 0.098 0.000 0.830 27 D CB -0.631 40.218 40.800 0.082 0.000 0.959 27 D HN 0.315 nan 8.370 nan 0.000 0.452 28 A N 0.777 123.675 122.820 0.129 0.000 1.865 28 A HA -0.155 4.166 4.320 0.002 0.000 0.217 28 A C 2.460 180.099 177.584 0.092 0.000 1.191 28 A CA 1.119 53.239 52.037 0.138 0.000 0.623 28 A CB -0.951 18.187 19.000 0.230 0.000 0.826 28 A HN 0.217 nan 8.150 nan 0.000 0.444 29 L N -0.692 120.572 121.223 0.068 0.000 2.013 29 L HA -0.256 4.085 4.340 0.002 0.000 0.212 29 L C 2.631 179.486 176.870 -0.026 0.000 1.073 29 L CA 1.547 56.344 54.840 -0.071 0.000 0.753 29 L CB -0.619 41.363 42.059 -0.128 0.000 0.890 29 L HN 0.397 nan 8.230 nan 0.000 0.432 30 L N -0.686 120.549 121.223 0.020 0.000 2.131 30 L HA -0.132 4.209 4.340 0.002 0.000 0.210 30 L C 2.265 179.143 176.870 0.013 0.000 1.092 30 L CA 1.245 56.097 54.840 0.020 0.000 0.759 30 L CB -0.783 41.301 42.059 0.042 0.000 0.903 30 L HN 0.335 nan 8.230 nan 0.000 0.435 31 G N -1.703 107.110 108.800 0.023 0.000 3.141 31 G HA2 -0.108 3.854 3.960 0.002 0.000 0.218 31 G HA3 -0.108 3.854 3.960 0.002 0.000 0.218 31 G C 0.575 175.483 174.900 0.013 0.000 1.170 31 G CA -0.032 45.080 45.100 0.020 0.000 0.769 31 G HN 0.439 nan 8.290 nan 0.000 0.546 32 N N -0.292 118.409 118.700 0.002 0.000 2.725 32 N HA -0.142 4.599 4.740 0.002 0.000 0.249 32 N C 0.112 175.629 175.510 0.011 0.000 1.103 32 N CA 0.437 53.483 53.050 -0.008 0.000 0.707 32 N CB -0.822 37.658 38.487 -0.011 0.000 1.043 32 N HN 0.266 nan 8.380 nan 0.000 0.553 33 Q N 0.413 120.234 119.800 0.035 0.000 2.810 33 Q HA 0.178 4.519 4.340 0.002 0.000 0.236 33 Q C 1.348 177.402 176.000 0.090 0.000 1.278 33 Q CA -0.424 55.412 55.803 0.055 0.000 1.065 33 Q CB 0.153 28.928 28.738 0.062 0.000 1.364 33 Q HN 0.354 nan 8.270 nan 0.000 0.570 34 I N 0.220 120.831 120.570 0.069 0.000 2.315 34 I HA -0.233 3.938 4.170 0.002 0.000 0.248 34 I C 2.241 178.443 176.117 0.141 0.000 1.117 34 I CA 1.279 62.639 61.300 0.100 0.000 1.404 34 I CB -1.416 36.605 38.000 0.035 0.000 1.071 34 I HN 0.342 nan 8.210 nan 0.000 0.419 35 S N 1.247 116.999 115.700 0.088 0.000 2.370 35 S HA -0.269 4.202 4.470 0.002 0.000 0.226 35 S C 2.234 176.880 174.600 0.077 0.000 1.033 35 S CA 1.364 59.608 58.200 0.073 0.000 1.011 35 S CB -0.483 62.744 63.200 0.045 0.000 0.852 35 S HN 0.320 nan 8.310 nan 0.000 0.457 36 R N 0.813 121.364 120.500 0.084 0.000 2.075 36 R HA 0.035 4.376 4.340 0.002 0.000 0.232 36 R C 1.957 178.306 176.300 0.082 0.000 1.126 36 R CA 1.584 57.726 56.100 0.069 0.000 0.963 36 R CB -1.310 29.030 30.300 0.067 0.000 0.858 36 R HN 0.497 nan 8.270 nan 0.000 0.435 37 F N 1.382 121.345 119.950 0.022 0.000 2.091 37 F HA -0.258 4.270 4.527 0.002 0.000 0.299 37 F C 1.603 177.440 175.800 0.062 0.000 1.103 37 F CA 2.043 60.063 58.000 0.035 0.000 1.228 37 F CB -0.448 38.564 39.000 0.019 0.000 0.984 37 F HN 0.121 nan 8.300 nan 0.000 0.477 38 N N 0.596 119.323 118.700 0.046 0.000 2.120 38 N HA -0.146 4.595 4.740 0.002 0.000 0.188 38 N C 1.966 177.449 175.510 -0.044 0.000 1.024 38 N CA 1.506 54.547 53.050 -0.014 0.000 0.852 38 N CB -0.460 38.076 38.487 0.081 0.000 1.003 38 N HN 0.412 nan 8.380 nan 0.000 0.424 39 R N 0.564 121.045 120.500 -0.031 0.000 2.075 39 R HA 0.063 4.404 4.340 0.002 0.000 0.232 39 R C 2.332 178.584 176.300 -0.081 0.000 1.126 39 R CA 0.634 56.714 56.100 -0.033 0.000 0.963 39 R CB -0.493 29.798 30.300 -0.015 0.000 0.858 39 R HN 0.205 nan 8.270 nan 0.000 0.435 40 L N -0.166 120.981 121.223 -0.127 0.000 2.079 40 L HA -0.204 4.137 4.340 0.002 0.000 0.210 40 L C 2.343 179.058 176.870 -0.258 0.000 1.081 40 L CA 1.222 55.952 54.840 -0.184 0.000 0.752 40 L CB -0.448 41.503 42.059 -0.179 0.000 0.896 40 L HN 0.106 nan 8.230 nan 0.000 0.433 41 F N 0.835 120.495 119.950 -0.484 0.000 2.102 41 F HA -0.153 4.375 4.527 0.002 0.000 0.298 41 F C 2.308 177.965 175.800 -0.238 0.000 1.105 41 F CA 1.651 59.388 58.000 -0.438 0.000 1.239 41 F CB -0.623 38.054 39.000 -0.539 0.000 0.991 41 F HN -0.004 nan 8.300 nan 0.000 0.474 42 G N 0.406 109.193 108.800 -0.021 0.000 2.446 42 G HA2 -0.182 3.780 3.960 0.002 0.000 0.217 42 G HA3 -0.182 3.780 3.960 0.002 0.000 0.217 42 G C 0.953 175.773 174.900 -0.133 0.000 1.168 42 G CA 0.941 46.013 45.100 -0.046 0.000 0.771 42 G HN 0.247 nan 8.290 nan 0.000 0.551 46 E N 0.648 120.797 120.200 -0.085 0.000 2.085 46 E HA -0.155 4.196 4.350 0.002 0.000 0.194 46 E C 1.675 178.266 176.600 -0.015 0.000 0.994 46 E CA 1.624 58.002 56.400 -0.036 0.000 0.801 46 E CB -0.253 29.427 29.700 -0.033 0.000 0.743 46 E HN 0.744 nan 8.360 nan 0.000 0.453 47 I N 1.228 121.793 120.570 -0.008 0.000 2.179 47 I HA -0.281 3.891 4.170 0.002 0.000 0.242 47 I C 2.586 178.734 176.117 0.053 0.000 1.088 47 I CA 1.115 62.440 61.300 0.042 0.000 1.357 47 I CB -0.321 37.745 38.000 0.110 0.000 1.051 47 I HN 0.072 nan 8.210 nan 0.000 0.409 48 A N 0.317 123.184 122.820 0.078 0.000 1.902 48 A HA -0.230 4.091 4.320 0.002 0.000 0.217 48 A C 1.941 179.528 177.584 0.004 0.000 1.181 48 A CA 2.045 54.109 52.037 0.045 0.000 0.623 48 A CB -0.583 18.464 19.000 0.078 0.000 0.818 48 A HN 0.334 nan 8.150 nan 0.000 0.443 49 D N -0.675 119.726 120.400 0.003 0.000 2.144 49 D HA -0.124 4.517 4.640 0.002 0.000 0.199 49 D C 1.924 178.220 176.300 -0.007 0.000 0.984 49 D CA 1.589 55.589 54.000 -0.000 0.000 0.834 49 D CB -0.237 40.566 40.800 0.005 0.000 0.955 49 D HN 0.586 nan 8.370 nan 0.000 0.465 50 E N 0.491 120.685 120.200 -0.010 0.000 2.077 50 E HA -0.096 4.256 4.350 0.002 0.000 0.193 50 E C 2.139 178.708 176.600 -0.051 0.000 0.989 50 E CA 0.770 57.153 56.400 -0.027 0.000 0.800 50 E CB -0.380 29.305 29.700 -0.026 0.000 0.746 50 E HN 0.236 nan 8.360 nan 0.000 0.452 51 L N 0.480 121.675 121.223 -0.047 0.000 2.046 51 L HA -0.152 4.190 4.340 0.002 0.000 0.208 51 L C 2.722 179.556 176.870 -0.060 0.000 1.077 51 L CA 1.691 56.492 54.840 -0.065 0.000 0.747 51 L CB -0.511 41.501 42.059 -0.079 0.000 0.896 51 L HN 0.168 nan 8.230 nan 0.000 0.432 52 K N 0.617 120.990 120.400 -0.045 0.000 2.074 52 K HA -0.225 4.096 4.320 0.002 0.000 0.209 52 K C 1.956 178.536 176.600 -0.033 0.000 1.048 52 K CA 1.576 57.842 56.287 -0.036 0.000 0.926 52 K CB -0.144 32.343 32.500 -0.021 0.000 0.713 52 K HN 0.288 nan 8.250 nan 0.000 0.444 53 A N 1.416 124.218 122.820 -0.030 0.000 2.172 53 A HA -0.051 4.270 4.320 0.002 0.000 0.216 53 A C 0.668 178.226 177.584 -0.042 0.000 1.154 53 A CA 0.485 52.507 52.037 -0.025 0.000 0.701 53 A CB -0.257 18.737 19.000 -0.010 0.000 0.789 53 A HN 0.264 nan 8.150 nan 0.000 0.465 54 R N 1.024 121.488 120.500 -0.061 0.000 2.500 54 R HA 0.229 4.570 4.340 0.002 0.000 0.275 54 R C -0.901 175.369 176.300 -0.051 0.000 1.051 54 R CA -0.836 55.221 56.100 -0.071 0.000 1.088 54 R CB 0.406 30.653 30.300 -0.088 0.000 1.063 54 R HN 0.275 nan 8.270 nan 0.000 0.511 55 D N 0.966 121.339 120.400 -0.045 0.000 2.586 55 D HA -0.034 4.607 4.640 0.002 0.000 0.234 55 D C 1.245 177.522 176.300 -0.038 0.000 1.132 55 D CA 1.794 55.774 54.000 -0.035 0.000 0.860 55 D CB 0.740 41.522 40.800 -0.030 0.000 1.159 55 D HN 0.845 nan 8.370 nan 0.000 0.490 56 G N 2.629 111.408 108.800 -0.034 0.000 2.195 56 G HA2 -0.307 3.654 3.960 0.002 0.000 0.246 56 G HA3 -0.307 3.654 3.960 0.002 0.000 0.246 56 G C 0.205 175.081 174.900 -0.041 0.000 0.984 56 G CA 0.174 45.252 45.100 -0.036 0.000 0.633 56 G HN 0.834 nan 8.290 nan 0.000 0.525 57 D N -0.679 119.696 120.400 -0.042 0.000 4.353 57 D HA -0.118 4.523 4.640 0.002 0.000 0.242 57 D C 1.030 177.294 176.300 -0.060 0.000 1.063 57 D CA 1.020 54.992 54.000 -0.047 0.000 1.224 57 D CB -0.550 40.226 40.800 -0.041 0.000 0.831 57 D HN 0.405 nan 8.370 nan 0.000 0.405 58 Q N 2.440 122.199 119.800 -0.067 0.000 2.415 58 Q HA 0.076 4.417 4.340 0.002 0.000 0.206 58 Q C 1.794 177.733 176.000 -0.102 0.000 0.946 58 Q CA 0.173 55.927 55.803 -0.081 0.000 0.951 58 Q CB 0.092 28.782 28.738 -0.080 0.000 1.026 58 Q HN 0.563 nan 8.270 nan 0.000 0.510 59 R N -0.431 120.011 120.500 -0.097 0.000 2.159 59 R HA -0.098 4.244 4.340 0.002 0.000 0.237 59 R C 1.882 178.096 176.300 -0.144 0.000 1.131 59 R CA 1.383 57.409 56.100 -0.124 0.000 0.982 59 R CB -0.242 30.005 30.300 -0.088 0.000 0.868 59 R HN 0.159 nan 8.270 nan 0.000 0.453 60 T N 0.761 115.243 114.554 -0.120 0.000 2.778 60 T HA -0.201 4.150 4.350 0.002 0.000 0.269 60 T C 1.802 176.401 174.700 -0.168 0.000 1.050 60 T CA 1.468 63.487 62.100 -0.134 0.000 1.137 60 T CB -0.165 68.641 68.868 -0.103 0.000 0.860 60 T HN 0.421 nan 8.240 nan 0.000 0.468 61 A N 0.801 123.527 122.820 -0.157 0.000 2.121 61 A HA 0.125 4.446 4.320 0.002 0.000 0.218 61 A C 2.102 179.561 177.584 -0.208 0.000 1.154 61 A CA 0.777 52.718 52.037 -0.160 0.000 0.679 61 A CB -0.615 18.308 19.000 -0.128 0.000 0.795 61 A HN 0.530 nan 8.150 nan 0.000 0.458 62 L N -0.630 120.432 121.223 -0.268 0.000 2.465 62 L HA -0.049 4.292 4.340 0.002 0.000 0.224 62 L C 2.076 178.760 176.870 -0.311 0.000 1.145 62 L CA 0.190 54.827 54.840 -0.338 0.000 0.834 62 L CB -0.447 41.320 42.059 -0.487 0.000 0.944 62 L HN 0.363 nan 8.230 nan 0.000 0.451 63 L N -0.739 120.237 121.223 -0.412 0.000 2.129 63 L HA -0.235 4.107 4.340 0.002 0.000 0.212 63 L C 2.597 179.133 176.870 -0.557 0.000 1.087 63 L CA 0.980 55.359 54.840 -0.769 0.000 0.757 63 L CB -0.524 41.161 42.059 -0.622 0.000 0.896 63 L HN 0.223 nan 8.230 nan 0.000 0.434 64 S N -0.105 115.431 115.700 -0.272 0.000 2.440 64 S HA -0.092 4.379 4.470 0.002 0.000 0.238 64 S C 1.740 176.333 174.600 -0.011 0.000 1.010 64 S CA 0.930 59.056 58.200 -0.124 0.000 0.972 64 S CB -0.173 62.981 63.200 -0.076 0.000 0.774 64 S HN 0.369 nan 8.310 nan 0.000 0.501 65 L N -0.100 121.133 121.223 0.016 0.000 2.591 65 L HA 0.129 4.470 4.340 0.002 0.000 0.228 65 L C 1.319 178.389 176.870 0.333 0.000 1.133 65 L CA 0.120 55.069 54.840 0.182 0.000 0.880 65 L CB -0.366 41.766 42.059 0.122 0.000 1.033 65 L HN 0.238 nan 8.230 nan 0.000 0.450 66 F N 1.015 120.983 119.950 0.031 0.000 2.333 66 F HA -0.137 4.391 4.527 0.002 0.000 0.300 66 F C 2.160 177.974 175.800 0.022 0.000 1.083 66 F CA 0.870 58.881 58.000 0.018 0.000 1.395 66 F CB -0.392 38.605 39.000 -0.004 0.000 1.056 66 F HN 0.218 nan 8.300 nan 0.000 0.529 67 E N -1.907 118.423 120.200 0.217 0.000 2.474 67 E HA -0.076 4.275 4.350 0.002 0.000 0.195 67 E C -0.051 176.595 176.600 0.076 0.000 1.039 67 E CA -0.277 56.186 56.400 0.106 0.000 0.881 67 E CB -0.114 29.622 29.700 0.060 0.000 0.970 67 E HN 0.270 nan 8.360 nan 0.000 0.486 68 Y N 3.625 123.953 120.300 0.047 0.000 2.717 68 Y HA -0.026 4.525 4.550 0.002 0.000 0.330 68 Y C -1.786 174.112 175.900 -0.003 0.000 1.217 68 Y CA -1.810 56.309 58.100 0.032 0.000 1.506 68 Y CB 0.703 39.198 38.460 0.059 0.000 1.268 68 Y HN -0.039 nan 8.280 nan 0.000 0.561 69 P HA 0.037 nan 4.420 nan 0.000 0.226 69 P C -1.096 176.226 177.300 0.036 0.000 1.783 69 P CA 0.473 63.485 63.100 -0.147 0.000 0.980 69 P CB -0.121 31.455 31.700 -0.206 0.000 1.967 73 V N 1.906 121.831 119.914 0.020 0.000 2.261 73 V HA -0.248 3.874 4.120 0.002 0.000 0.246 73 V C 2.123 178.282 176.094 0.108 0.000 1.047 73 V CA 2.422 64.740 62.300 0.030 0.000 1.015 73 V CB -0.549 31.204 31.823 -0.116 0.000 0.642 73 V HN 0.293 nan 8.190 nan 0.000 0.446 74 R N -0.517 120.015 120.500 0.053 0.000 2.083 74 R HA -0.179 4.163 4.340 0.002 0.000 0.237 74 R C 2.281 178.546 176.300 -0.059 0.000 1.137 74 R CA 1.759 57.859 56.100 -0.001 0.000 0.951 74 R CB -0.686 29.555 30.300 -0.097 0.000 0.851 74 R HN 0.411 nan 8.270 nan 0.000 0.434 75 L N 1.360 122.556 121.223 -0.045 0.000 1.989 75 L HA -0.218 4.123 4.340 0.002 0.000 0.211 75 L C 2.179 179.086 176.870 0.061 0.000 1.071 75 L CA 1.855 56.683 54.840 -0.021 0.000 0.749 75 L CB -0.408 41.658 42.059 0.010 0.000 0.890 75 L HN 0.121 nan 8.230 nan 0.000 0.431 76 Q N -0.293 119.586 119.800 0.131 0.000 2.119 76 Q HA -0.077 4.264 4.340 0.002 0.000 0.201 76 Q C 2.302 178.492 176.000 0.317 0.000 0.972 76 Q CA 1.504 57.439 55.803 0.219 0.000 0.847 76 Q CB -0.567 28.273 28.738 0.170 0.000 0.903 76 Q HN 0.699 nan 8.270 nan 0.000 0.433 77 A N 1.267 124.275 122.820 0.313 0.000 1.902 77 A HA -0.059 4.262 4.320 0.002 0.000 0.217 77 A C 2.337 180.087 177.584 0.277 0.000 1.181 77 A CA 1.791 53.971 52.037 0.237 0.000 0.623 77 A CB -0.561 18.612 19.000 0.288 0.000 0.818 77 A HN 0.358 nan 8.150 nan 0.000 0.443 78 A N -0.228 122.648 122.820 0.093 0.000 1.897 78 A HA -0.102 4.219 4.320 0.002 0.000 0.215 78 A C 2.089 179.722 177.584 0.081 0.000 1.181 78 A CA 1.693 53.708 52.037 -0.038 0.000 0.620 78 A CB -0.401 18.373 19.000 -0.376 0.000 0.821 78 A HN 0.517 nan 8.150 nan 0.000 0.443 79 K N -0.453 120.004 120.400 0.095 0.000 2.103 79 K HA -0.020 4.302 4.320 0.002 0.000 0.207 79 K C 1.448 178.139 176.600 0.151 0.000 1.048 79 K CA 1.326 57.697 56.287 0.139 0.000 0.930 79 K CB -0.290 32.306 32.500 0.160 0.000 0.716 79 K HN 0.435 nan 8.250 nan 0.000 0.444 80 L N 0.620 121.931 121.223 0.146 0.000 2.591 80 L HA -0.007 4.335 4.340 0.002 0.000 0.228 80 L C 1.500 178.406 176.870 0.059 0.000 1.133 80 L CA 0.586 55.489 54.840 0.105 0.000 0.880 80 L CB -0.019 42.106 42.059 0.109 0.000 1.033 80 L HN 0.284 nan 8.230 nan 0.000 0.450 81 T N -5.027 109.584 114.554 0.094 0.000 3.085 81 T HA 0.181 4.533 4.350 0.002 0.000 0.264 81 T C 1.526 176.274 174.700 0.080 0.000 1.019 81 T CA -0.228 61.916 62.100 0.074 0.000 0.910 81 T CB 0.059 68.986 68.868 0.098 0.000 1.059 81 T HN 0.088 nan 8.240 nan 0.000 0.542 82 L N 0.790 122.063 121.223 0.083 0.000 2.127 82 L HA -0.013 4.329 4.340 0.002 0.000 0.211 82 L C 3.064 179.941 176.870 0.011 0.000 1.089 82 L CA 1.537 56.410 54.840 0.056 0.000 0.757 82 L CB -0.499 41.595 42.059 0.059 0.000 0.899 82 L HN 0.462 nan 8.230 nan 0.000 0.434 83 A N -0.417 122.402 122.820 -0.002 0.000 1.898 83 A HA -0.096 4.225 4.320 0.002 0.000 0.214 83 A C 2.188 179.760 177.584 -0.020 0.000 1.183 83 A CA 1.529 53.550 52.037 -0.026 0.000 0.622 83 A CB -0.600 18.382 19.000 -0.030 0.000 0.824 83 A HN 0.297 nan 8.150 nan 0.000 0.444 84 V N -4.835 115.069 119.914 -0.015 0.000 3.235 84 V HA 0.595 4.716 4.120 0.002 0.000 0.259 84 V C 0.975 177.056 176.094 -0.021 0.000 1.133 84 V CA 0.872 63.157 62.300 -0.026 0.000 1.128 84 V CB -0.266 31.532 31.823 -0.041 0.000 0.757 84 V HN 0.887 nan 8.190 nan 0.000 0.469 85 A N 0.776 123.595 122.820 -0.001 0.000 3.422 85 A HA 0.631 4.952 4.320 0.002 0.000 0.271 85 A C -1.544 176.066 177.584 0.043 0.000 1.104 85 A CA -0.437 51.607 52.037 0.010 0.000 0.899 85 A CB 0.345 19.342 19.000 -0.005 0.000 1.309 85 A HN 0.277 nan 8.150 nan 0.000 0.580 86 P HA -0.124 nan 4.420 nan 0.000 0.217 86 P C 1.643 178.970 177.300 0.045 0.000 1.150 86 P CA 1.290 64.409 63.100 0.031 0.000 0.832 86 P CB 0.180 31.885 31.700 0.007 0.000 0.787 87 V N 1.017 120.954 119.914 0.039 0.000 2.237 87 V HA -0.233 3.889 4.120 0.002 0.000 0.245 87 V C 2.654 178.791 176.094 0.071 0.000 1.046 87 V CA 2.063 64.388 62.300 0.043 0.000 1.007 87 V CB -1.142 30.698 31.823 0.029 0.000 0.638 87 V HN 0.097 nan 8.190 nan 0.000 0.445 88 K N 0.113 120.572 120.400 0.098 0.000 2.032 88 K HA -0.190 4.131 4.320 0.002 0.000 0.209 88 K C 2.296 179.074 176.600 0.297 0.000 1.048 88 K CA 1.639 58.039 56.287 0.189 0.000 0.927 88 K CB -0.497 32.100 32.500 0.162 0.000 0.712 88 K HN 0.478 nan 8.250 nan 0.000 0.441 89 A N 1.539 124.518 122.820 0.265 0.000 1.877 89 A HA -0.213 4.108 4.320 0.002 0.000 0.216 89 A C 2.124 179.728 177.584 0.032 0.000 1.186 89 A CA 1.682 53.837 52.037 0.197 0.000 0.620 89 A CB -0.533 18.578 19.000 0.185 0.000 0.822 89 A HN 0.273 nan 8.150 nan 0.000 0.443 90 R N -0.188 120.341 120.500 0.049 0.000 2.081 90 R HA -0.195 4.147 4.340 0.002 0.000 0.235 90 R C 2.216 178.515 176.300 -0.002 0.000 1.131 90 R CA 1.855 57.969 56.100 0.024 0.000 0.960 90 R CB -0.356 29.964 30.300 0.034 0.000 0.856 90 R HN 0.715 nan 8.270 nan 0.000 0.436 91 E N -0.036 120.173 120.200 0.013 0.000 2.085 91 E HA -0.312 4.039 4.350 0.002 0.000 0.194 91 E C 1.981 178.548 176.600 -0.054 0.000 0.994 91 E CA 1.726 58.127 56.400 0.001 0.000 0.801 91 E CB -0.011 29.712 29.700 0.038 0.000 0.743 91 E HN 0.291 nan 8.360 nan 0.000 0.453 92 Q N 0.674 120.395 119.800 -0.132 0.000 2.079 92 Q HA -0.107 4.234 4.340 0.002 0.000 0.200 92 Q C 2.184 178.043 176.000 -0.235 0.000 0.974 92 Q CA 1.454 57.075 55.803 -0.303 0.000 0.840 92 Q CB -0.304 27.920 28.738 -0.856 0.000 0.898 92 Q HN 0.412 nan 8.270 nan 0.000 0.430 93 L N 0.099 121.218 121.223 -0.174 0.000 2.083 93 L HA -0.185 4.156 4.340 0.002 0.000 0.209 93 L C 2.327 179.155 176.870 -0.071 0.000 1.083 93 L CA 1.612 56.389 54.840 -0.106 0.000 0.752 93 L CB -0.448 41.583 42.059 -0.046 0.000 0.899 93 L HN 0.325 nan 8.230 nan 0.000 0.433 94 E N 0.137 120.305 120.200 -0.053 0.000 2.077 94 E HA -0.217 4.134 4.350 0.002 0.000 0.193 94 E C 2.337 178.911 176.600 -0.044 0.000 0.989 94 E CA 1.139 57.521 56.400 -0.032 0.000 0.800 94 E CB -0.178 29.513 29.700 -0.015 0.000 0.746 94 E HN 0.499 nan 8.360 nan 0.000 0.452 95 A N 1.270 124.053 122.820 -0.062 0.000 1.908 95 A HA -0.203 4.118 4.320 0.002 0.000 0.218 95 A C 2.182 179.714 177.584 -0.087 0.000 1.181 95 A CA 1.235 53.232 52.037 -0.068 0.000 0.627 95 A CB -0.675 18.279 19.000 -0.077 0.000 0.818 95 A HN 0.149 nan 8.150 nan 0.000 0.445 96 I N -0.466 120.034 120.570 -0.117 0.000 2.127 96 I HA -0.246 3.925 4.170 0.002 0.000 0.241 96 I C 2.377 178.429 176.117 -0.109 0.000 1.075 96 I CA 1.378 62.599 61.300 -0.132 0.000 1.334 96 I CB -0.633 37.278 38.000 -0.147 0.000 1.040 96 I HN 0.160 nan 8.210 nan 0.000 0.405 97 V N 0.516 120.384 119.914 -0.076 0.000 2.250 97 V HA -0.349 3.773 4.120 0.002 0.000 0.250 97 V C 2.552 178.610 176.094 -0.062 0.000 1.060 97 V CA 2.465 64.730 62.300 -0.058 0.000 1.030 97 V CB -0.807 31.011 31.823 -0.009 0.000 0.643 97 V HN 0.404 nan 8.190 nan 0.000 0.445 98 S N 0.504 116.180 115.700 -0.041 0.000 2.419 98 S HA -0.189 4.282 4.470 0.002 0.000 0.235 98 S C 2.135 176.719 174.600 -0.028 0.000 1.019 98 S CA 1.602 59.788 58.200 -0.024 0.000 0.982 98 S CB -0.394 62.797 63.200 -0.016 0.000 0.789 98 S HN 0.865 nan 8.310 nan 0.000 0.490 99 S N 1.006 116.680 115.700 -0.043 0.000 2.453 99 S HA 0.011 4.482 4.470 0.002 0.000 0.231 99 S C 0.700 175.287 174.600 -0.022 0.000 1.005 99 S CA 0.599 58.797 58.200 -0.003 0.000 0.949 99 S CB -0.471 62.739 63.200 0.016 0.000 0.774 99 S HN 0.492 nan 8.310 nan 0.000 0.510 100 K N -0.437 119.865 120.400 -0.163 0.000 3.160 100 K HA -0.152 4.169 4.320 0.002 0.000 0.280 100 K C -0.542 175.779 176.600 -0.466 0.000 1.154 100 K CA 0.919 56.989 56.287 -0.361 0.000 0.822 100 K CB -1.956 30.501 32.500 -0.071 0.000 1.239 100 K HN 0.710 nan 8.250 nan 0.000 0.489 101 W N 1.971 122.945 121.300 -0.543 0.000 2.416 101 W HA 0.381 5.042 4.660 0.002 0.000 0.318 101 W C -0.965 175.304 176.519 -0.417 0.000 1.150 101 W CA -0.667 56.473 57.345 -0.341 0.000 1.392 101 W CB -0.085 29.266 29.460 -0.183 0.000 1.311 101 W HN -0.024 nan 8.180 nan 0.000 0.436 102 F N 7.405 127.427 119.950 0.121 0.000 2.397 102 F HA 0.281 4.809 4.527 0.002 0.000 0.331 102 F C -0.648 175.209 175.800 0.094 0.000 1.090 102 F CA -1.777 56.284 58.000 0.102 0.000 1.065 102 F CB 1.122 40.135 39.000 0.022 0.000 1.184 102 F HN 0.238 nan 8.300 nan 0.000 0.499 103 P HA 0.028 nan 4.420 nan 0.000 0.257 103 P C 0.634 178.115 177.300 0.301 0.000 1.241 103 P CA 0.505 63.813 63.100 0.346 0.000 0.816 103 P CB 0.442 32.234 31.700 0.154 0.000 1.150 104 Q N 1.171 121.119 119.800 0.247 0.000 2.112 104 Q HA -0.120 4.221 4.340 0.002 0.000 0.206 104 Q C 2.404 178.451 176.000 0.078 0.000 0.987 104 Q CA 2.357 58.241 55.803 0.135 0.000 0.858 104 Q CB -1.336 27.440 28.738 0.063 0.000 0.905 104 Q HN 0.299 nan 8.270 nan 0.000 0.420 105 A N -0.061 122.756 122.820 -0.005 0.000 2.019 105 A HA -0.064 4.257 4.320 0.002 0.000 0.219 105 A C 2.204 179.874 177.584 0.142 0.000 1.164 105 A CA 1.609 53.569 52.037 -0.128 0.000 0.644 105 A CB -0.951 17.655 19.000 -0.656 0.000 0.805 105 A HN 0.463 nan 8.150 nan 0.000 0.449 106 G N -0.755 108.284 108.800 0.399 0.000 2.426 106 G HA2 -0.160 3.802 3.960 0.002 0.000 0.214 106 G HA3 -0.160 3.802 3.960 0.002 0.000 0.214 106 G C 1.367 176.363 174.900 0.159 0.000 1.156 106 G CA 1.064 46.374 45.100 0.351 0.000 0.802 106 G HN 0.480 nan 8.290 nan 0.000 0.534 107 D N 1.396 121.874 120.400 0.131 0.000 2.097 107 D HA -0.056 4.586 4.640 0.002 0.000 0.195 107 D C 2.731 179.065 176.300 0.056 0.000 0.989 107 D CA 1.290 55.334 54.000 0.074 0.000 0.827 107 D CB -0.234 40.613 40.800 0.078 0.000 0.966 107 D HN 0.210 nan 8.370 nan 0.000 0.456 108 A N 0.890 123.742 122.820 0.054 0.000 1.930 108 A HA 0.157 4.478 4.320 0.002 0.000 0.217 108 A C 1.667 179.273 177.584 0.037 0.000 1.175 108 A CA 1.448 53.503 52.037 0.029 0.000 0.627 108 A CB -1.096 17.901 19.000 -0.005 0.000 0.815 108 A HN 0.344 nan 8.150 nan 0.000 0.443 112 L N 1.801 123.064 121.223 0.066 0.000 2.093 112 L HA -0.105 4.236 4.340 0.002 0.000 0.208 112 L C 1.962 178.874 176.870 0.071 0.000 1.085 112 L CA 1.760 56.644 54.840 0.074 0.000 0.755 112 L CB -0.518 41.571 42.059 0.050 0.000 0.904 112 L HN 0.440 nan 8.230 nan 0.000 0.435 113 D N 0.323 120.753 120.400 0.050 0.000 2.104 113 D HA -0.180 4.461 4.640 0.002 0.000 0.194 113 D C 2.370 178.705 176.300 0.059 0.000 0.994 113 D CA 1.289 55.315 54.000 0.043 0.000 0.830 113 D CB -0.244 40.570 40.800 0.024 0.000 0.959 113 D HN 0.254 nan 8.370 nan 0.000 0.452 114 L N 0.219 121.474 121.223 0.053 0.000 2.046 114 L HA -0.134 4.207 4.340 0.002 0.000 0.208 114 L C 2.612 179.641 176.870 0.264 0.000 1.077 114 L CA 0.600 55.495 54.840 0.092 0.000 0.747 114 L CB -0.338 41.649 42.059 -0.121 0.000 0.896 114 L HN 0.034 nan 8.230 nan 0.000 0.432 115 L N -0.460 120.938 121.223 0.291 0.000 2.083 115 L HA -0.240 4.102 4.340 0.002 0.000 0.209 115 L C 2.138 179.084 176.870 0.127 0.000 1.083 115 L CA 1.110 56.094 54.840 0.239 0.000 0.752 115 L CB -0.542 41.627 42.059 0.183 0.000 0.899 115 L HN 0.311 nan 8.230 nan 0.000 0.433 116 D N -0.430 120.030 120.400 0.100 0.000 2.224 116 D HA -0.146 4.496 4.640 0.002 0.000 0.205 116 D C 1.706 178.044 176.300 0.062 0.000 0.965 116 D CA 0.845 54.885 54.000 0.066 0.000 0.852 116 D CB -0.135 40.697 40.800 0.052 0.000 0.947 116 D HN 0.277 nan 8.370 nan 0.000 0.494 117 D N -0.183 120.263 120.400 0.077 0.000 2.117 117 D HA -0.058 4.583 4.640 0.002 0.000 0.197 117 D C 1.895 178.236 176.300 0.068 0.000 0.987 117 D CA 1.756 55.797 54.000 0.069 0.000 0.829 117 D CB -0.138 40.708 40.800 0.078 0.000 0.961 117 D HN 0.333 nan 8.370 nan 0.000 0.460 118 G N -0.860 107.992 108.800 0.087 0.000 2.225 118 G HA2 -0.345 3.616 3.960 0.002 0.000 0.254 118 G HA3 -0.345 3.616 3.960 0.002 0.000 0.254 118 G C 1.384 176.321 174.900 0.061 0.000 0.988 118 G CA 1.000 46.136 45.100 0.060 0.000 0.625 118 G HN 0.359 nan 8.290 nan 0.000 0.527 119 T N -0.057 114.552 114.554 0.092 0.000 2.821 119 T HA 0.139 4.490 4.350 0.002 0.000 0.267 119 T C 0.883 175.667 174.700 0.140 0.000 1.046 119 T CA 1.181 63.337 62.100 0.093 0.000 1.139 119 T CB -0.006 68.915 68.868 0.089 0.000 0.871 119 T HN 0.558 nan 8.240 nan 0.000 0.454 120 F N 2.875 122.836 119.950 0.019 0.000 2.424 120 F HA 0.525 5.053 4.527 0.002 0.000 0.356 120 F C 0.053 175.866 175.800 0.022 0.000 1.110 120 F CA -0.882 57.132 58.000 0.022 0.000 1.161 120 F CB -0.081 38.935 39.000 0.025 0.000 1.115 120 F HN -0.115 nan 8.300 nan 0.000 0.507 121 K N 5.585 125.624 120.400 -0.601 0.000 2.535 121 K HA 0.671 4.992 4.320 0.002 0.000 0.251 121 K C -3.189 173.053 176.600 -0.597 0.000 0.942 121 K CA -1.608 54.342 56.287 -0.562 0.000 0.798 121 K CB 0.681 33.043 32.500 -0.230 0.000 1.267 121 K HN 0.499 nan 8.250 nan 0.000 0.434 122 P HA 0.740 nan 4.420 nan 0.000 0.293 122 P C -0.183 177.021 177.300 -0.159 0.000 1.300 122 P CA 0.507 63.422 63.100 -0.308 0.000 0.792 122 P CB 1.095 32.661 31.700 -0.224 0.000 0.925 123 K N 0.000 120.339 120.400 -0.102 0.000 2.780 123 K HA 0.000 4.321 4.320 0.002 0.000 0.191 123 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 123 K CB 0.000 nan 32.500 nan 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543