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 3cec_1_A DATA FIRST_RESID 13 DATA SEQUENCE VRPIHPGEVI ADILDDLDIN TANFAEILGV SNQTIQEVIN GQRSITVDIA DATA SEQUENCE IRLGKALGNG PRLWLNLQQK VDLWYALQSH KEEYEQVXTL V 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.033 176.094 -0.102 0.000 1.182 13 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 13 V CB 0.000 31.824 31.823 0.002 0.000 1.184 14 R N 3.323 123.687 120.500 -0.227 0.000 2.641 14 R HA 0.806 5.146 4.340 0.001 0.000 0.269 14 R C -2.099 173.862 176.300 -0.566 0.000 1.074 14 R CA -0.293 55.396 56.100 -0.685 0.000 1.133 14 R CB 0.195 30.123 30.300 -0.620 0.000 1.029 14 R HN 0.986 nan 8.270 nan 0.000 0.488 15 P HA 0.164 nan 4.420 nan 0.000 0.269 15 P C -0.225 176.942 177.300 -0.221 0.000 1.215 15 P CA -0.404 62.423 63.100 -0.456 0.000 0.780 15 P CB 0.423 31.791 31.700 -0.553 0.000 0.898 16 I N 2.584 123.075 120.570 -0.131 0.000 2.396 16 I HA 0.076 4.246 4.170 0.001 0.000 0.289 16 I C 0.816 176.947 176.117 0.024 0.000 1.056 16 I CA -0.421 60.874 61.300 -0.009 0.000 1.365 16 I CB -0.291 37.686 38.000 -0.039 0.000 1.407 16 I HN 0.320 nan 8.210 nan 0.000 0.509 17 H N 8.091 127.125 119.070 -0.060 0.000 2.683 17 H HA 0.140 4.697 4.556 0.001 0.000 0.339 17 H C -1.545 173.821 175.328 0.063 0.000 1.081 17 H CA -1.790 54.258 56.048 0.000 0.000 1.432 17 H CB 0.407 30.186 29.762 0.029 0.000 1.462 17 H HN 0.348 nan 8.280 nan 0.000 0.557 18 P HA -0.195 nan 4.420 nan 0.000 0.217 18 P C 1.600 179.083 177.300 0.305 0.000 1.151 18 P CA 1.935 65.224 63.100 0.314 0.000 0.849 18 P CB 0.101 32.003 31.700 0.337 0.000 0.787 19 G N -0.170 108.765 108.800 0.226 0.000 2.432 19 G HA2 -0.244 3.716 3.960 0.001 0.000 0.219 19 G HA3 -0.244 3.716 3.960 0.001 0.000 0.219 19 G C 1.432 176.407 174.900 0.125 0.000 1.135 19 G CA 0.556 45.751 45.100 0.159 0.000 0.767 19 G HN 0.308 nan 8.290 nan 0.000 0.550 20 E N -0.122 120.155 120.200 0.128 0.000 2.107 20 E HA -0.046 4.304 4.350 0.001 0.000 0.191 20 E C 2.688 179.337 176.600 0.080 0.000 0.982 20 E CA 0.708 57.151 56.400 0.073 0.000 0.809 20 E CB -0.010 29.720 29.700 0.049 0.000 0.756 20 E HN 0.332 nan 8.360 nan 0.000 0.459 21 V N 1.370 121.365 119.914 0.135 0.000 2.358 21 V HA -0.230 3.890 4.120 0.001 0.000 0.246 21 V C 2.220 178.421 176.094 0.178 0.000 1.047 21 V CA 1.357 63.748 62.300 0.151 0.000 1.035 21 V CB -0.363 31.567 31.823 0.177 0.000 0.658 21 V HN 0.240 nan 8.190 nan 0.000 0.452 22 I N 0.735 121.430 120.570 0.210 0.000 2.163 22 I HA -0.273 3.898 4.170 0.001 0.000 0.243 22 I C 2.720 178.813 176.117 -0.039 0.000 1.085 22 I CA 1.660 63.000 61.300 0.067 0.000 1.347 22 I CB -0.635 37.395 38.000 0.050 0.000 1.044 22 I HN 0.286 nan 8.210 nan 0.000 0.408 23 A N 0.279 123.099 122.820 0.000 0.000 1.908 23 A HA -0.330 3.990 4.320 0.001 0.000 0.218 23 A C 1.986 179.547 177.584 -0.039 0.000 1.181 23 A CA 2.500 54.522 52.037 -0.026 0.000 0.627 23 A CB -0.824 18.174 19.000 -0.002 0.000 0.818 23 A HN 0.491 nan 8.150 nan 0.000 0.445 24 D N -0.410 119.980 120.400 -0.016 0.000 2.117 24 D HA -0.105 4.535 4.640 0.001 0.000 0.198 24 D C 1.736 178.013 176.300 -0.038 0.000 0.982 24 D CA 1.334 55.323 54.000 -0.018 0.000 0.828 24 D CB -0.204 40.595 40.800 -0.001 0.000 0.967 24 D HN 0.487 nan 8.370 nan 0.000 0.464 25 I N 0.165 120.707 120.570 -0.047 0.000 2.163 25 I HA -0.259 3.912 4.170 0.001 0.000 0.243 25 I C 2.307 178.335 176.117 -0.147 0.000 1.085 25 I CA 0.782 62.031 61.300 -0.085 0.000 1.347 25 I CB -0.224 37.720 38.000 -0.094 0.000 1.044 25 I HN 0.157 nan 8.210 nan 0.000 0.408 26 L N -0.079 121.022 121.223 -0.203 0.000 2.093 26 L HA -0.232 4.109 4.340 0.001 0.000 0.208 26 L C 2.360 179.166 176.870 -0.107 0.000 1.085 26 L CA 1.256 55.971 54.840 -0.209 0.000 0.755 26 L CB -0.787 41.142 42.059 -0.218 0.000 0.904 26 L HN 0.403 nan 8.230 nan 0.000 0.435 27 D N 0.561 120.915 120.400 -0.077 0.000 2.084 27 D HA -0.226 4.414 4.640 0.001 0.000 0.194 27 D C 1.513 177.788 176.300 -0.041 0.000 0.990 27 D CA 1.659 55.631 54.000 -0.047 0.000 0.826 27 D CB 0.137 40.916 40.800 -0.035 0.000 0.971 27 D HN 0.247 nan 8.370 nan 0.000 0.453 28 D N 0.175 120.550 120.400 -0.042 0.000 2.144 28 D HA -0.095 4.545 4.640 0.001 0.000 0.199 28 D C 2.128 178.409 176.300 -0.031 0.000 0.984 28 D CA 0.451 54.432 54.000 -0.031 0.000 0.834 28 D CB -0.268 40.517 40.800 -0.026 0.000 0.955 28 D HN 0.318 nan 8.370 nan 0.000 0.465 29 L N -0.122 121.073 121.223 -0.046 0.000 2.418 29 L HA -0.044 4.297 4.340 0.001 0.000 0.218 29 L C 0.335 177.188 176.870 -0.029 0.000 1.125 29 L CA 0.144 54.961 54.840 -0.038 0.000 0.835 29 L CB -0.157 41.867 42.059 -0.059 0.000 0.953 29 L HN -0.008 nan 8.230 nan 0.000 0.454 30 D N 1.113 121.493 120.400 -0.034 0.000 2.689 30 D HA -0.217 4.424 4.640 0.001 0.000 0.237 30 D C -0.142 176.147 176.300 -0.019 0.000 1.148 30 D CA 0.643 54.629 54.000 -0.024 0.000 0.656 30 D CB -0.896 39.895 40.800 -0.015 0.000 1.050 30 D HN 0.503 nan 8.370 nan 0.000 0.426 31 I N -2.745 117.808 120.570 -0.030 0.000 2.863 31 I HA 0.666 4.836 4.170 0.001 0.000 0.311 31 I C 0.421 176.528 176.117 -0.017 0.000 1.026 31 I CA -1.128 60.164 61.300 -0.013 0.000 1.077 31 I CB 1.736 39.738 38.000 0.004 0.000 1.262 31 I HN 0.049 nan 8.210 nan 0.000 0.461 32 N N 0.476 119.182 118.700 0.011 0.000 2.530 32 N HA 0.333 5.073 4.740 0.001 0.000 0.283 32 N C 0.749 176.289 175.510 0.050 0.000 1.238 32 N CA -0.038 53.022 53.050 0.016 0.000 0.971 32 N CB 0.403 38.901 38.487 0.017 0.000 1.195 32 N HN 0.787 nan 8.380 nan 0.000 0.583 33 T N -4.010 110.574 114.554 0.051 0.000 2.821 33 T HA -0.052 4.298 4.350 0.001 0.000 0.267 33 T C 1.767 176.528 174.700 0.102 0.000 1.046 33 T CA 1.097 63.253 62.100 0.092 0.000 1.139 33 T CB -0.883 68.025 68.868 0.065 0.000 0.871 33 T HN 0.619 nan 8.240 nan 0.000 0.454 34 A N 2.531 125.388 122.820 0.062 0.000 1.933 34 A HA -0.092 4.228 4.320 0.001 0.000 0.218 34 A C 2.252 179.867 177.584 0.053 0.000 1.175 34 A CA 1.687 53.750 52.037 0.044 0.000 0.628 34 A CB -1.048 17.968 19.000 0.026 0.000 0.814 34 A HN 0.717 nan 8.150 nan 0.000 0.444 35 N N -1.566 117.177 118.700 0.072 0.000 2.142 35 N HA -0.120 4.620 4.740 0.001 0.000 0.186 35 N C 1.512 177.103 175.510 0.135 0.000 1.023 35 N CA 1.446 54.544 53.050 0.081 0.000 0.852 35 N CB -0.240 38.295 38.487 0.080 0.000 0.998 35 N HN 0.480 nan 8.380 nan 0.000 0.424 36 F N 1.761 121.697 119.950 -0.023 0.000 2.234 36 F HA 0.169 4.696 4.527 0.001 0.000 0.296 36 F C 2.231 178.006 175.800 -0.042 0.000 1.089 36 F CA 0.490 58.470 58.000 -0.034 0.000 1.343 36 F CB -0.475 38.502 39.000 -0.039 0.000 1.040 36 F HN -0.048 nan 8.300 nan 0.000 0.498 37 A N -0.189 122.629 122.820 -0.004 0.000 1.933 37 A HA -0.237 4.084 4.320 0.001 0.000 0.218 37 A C 2.217 179.727 177.584 -0.123 0.000 1.175 37 A CA 1.804 53.773 52.037 -0.114 0.000 0.628 37 A CB -0.942 18.037 19.000 -0.036 0.000 0.814 37 A HN 0.533 nan 8.150 nan 0.000 0.444 38 E N -0.170 119.992 120.200 -0.064 0.000 2.077 38 E HA -0.163 4.188 4.350 0.001 0.000 0.193 38 E C 1.826 178.376 176.600 -0.084 0.000 0.989 38 E CA 1.248 57.615 56.400 -0.054 0.000 0.800 38 E CB -0.234 29.455 29.700 -0.018 0.000 0.746 38 E HN 0.659 nan 8.360 nan 0.000 0.452 39 I N 0.743 121.252 120.570 -0.102 0.000 2.179 39 I HA -0.295 3.875 4.170 0.001 0.000 0.242 39 I C 2.250 178.249 176.117 -0.197 0.000 1.088 39 I CA 1.031 62.258 61.300 -0.122 0.000 1.357 39 I CB -0.124 37.824 38.000 -0.087 0.000 1.051 39 I HN 0.221 nan 8.210 nan 0.000 0.409 40 L N 0.144 121.171 121.223 -0.327 0.000 2.313 40 L HA 0.075 4.415 4.340 0.001 0.000 0.214 40 L C 1.456 178.205 176.870 -0.200 0.000 1.119 40 L CA 0.702 55.345 54.840 -0.329 0.000 0.809 40 L CB -0.641 41.130 42.059 -0.481 0.000 0.933 40 L HN 0.522 nan 8.230 nan 0.000 0.449 41 G N 1.025 109.732 108.800 -0.156 0.000 2.212 41 G HA2 -0.193 3.767 3.960 0.001 0.000 0.255 41 G HA3 -0.193 3.767 3.960 0.001 0.000 0.255 41 G C -0.023 174.819 174.900 -0.098 0.000 1.062 41 G CA 0.230 45.268 45.100 -0.104 0.000 0.815 41 G HN 0.297 nan 8.290 nan 0.000 0.497 42 V N -3.053 116.793 119.914 -0.112 0.000 3.155 42 V HA 0.979 5.099 4.120 0.001 0.000 0.313 42 V C 0.710 176.764 176.094 -0.067 0.000 1.162 42 V CA -0.078 62.170 62.300 -0.086 0.000 1.048 42 V CB 1.520 33.283 31.823 -0.099 0.000 1.092 42 V HN 1.547 nan 8.190 nan 0.000 0.447 43 S N 0.599 116.272 115.700 -0.046 0.000 2.614 43 S HA 0.202 4.673 4.470 0.001 0.000 0.265 43 S C 0.832 175.419 174.600 -0.022 0.000 1.303 43 S CA 0.536 58.719 58.200 -0.029 0.000 1.000 43 S CB 0.677 63.866 63.200 -0.019 0.000 0.935 43 S HN 1.033 nan 8.310 nan 0.000 0.551 44 N N 0.886 119.581 118.700 -0.009 0.000 2.120 44 N HA -0.204 4.537 4.740 0.001 0.000 0.188 44 N C 1.802 177.318 175.510 0.010 0.000 1.024 44 N CA 1.961 55.015 53.050 0.007 0.000 0.852 44 N CB -0.557 37.937 38.487 0.010 0.000 1.003 44 N HN 0.826 nan 8.380 nan 0.000 0.424 45 Q N -0.717 119.086 119.800 0.005 0.000 2.124 45 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 45 Q C 1.366 177.371 176.000 0.009 0.000 0.977 45 Q CA 1.678 57.486 55.803 0.008 0.000 0.850 45 Q CB -0.151 28.590 28.738 0.005 0.000 0.901 45 Q HN 0.392 nan 8.270 nan 0.000 0.429 46 T N 1.274 115.828 114.554 0.000 0.000 2.746 46 T HA -0.101 4.250 4.350 0.001 0.000 0.267 46 T C 1.763 176.466 174.700 0.005 0.000 1.039 46 T CA 0.970 63.069 62.100 -0.003 0.000 1.142 46 T CB -0.026 68.831 68.868 -0.019 0.000 0.866 46 T HN 0.229 nan 8.240 nan 0.000 0.444 47 I N 1.415 121.990 120.570 0.007 0.000 2.252 47 I HA -0.097 4.073 4.170 0.001 0.000 0.245 47 I C 2.481 178.627 176.117 0.048 0.000 1.102 47 I CA 1.374 62.694 61.300 0.034 0.000 1.385 47 I CB -1.186 36.855 38.000 0.068 0.000 1.064 47 I HN 0.365 nan 8.210 nan 0.000 0.414 48 Q N 0.348 120.171 119.800 0.038 0.000 2.124 48 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 48 Q C 2.069 178.090 176.000 0.035 0.000 0.977 48 Q CA 1.426 57.250 55.803 0.036 0.000 0.850 48 Q CB -0.035 28.719 28.738 0.026 0.000 0.901 48 Q HN 0.544 nan 8.270 nan 0.000 0.429 49 E N -0.286 119.933 120.200 0.033 0.000 2.106 49 E HA -0.148 4.203 4.350 0.001 0.000 0.192 49 E C 2.018 178.649 176.600 0.052 0.000 0.984 49 E CA 1.152 57.574 56.400 0.037 0.000 0.806 49 E CB 0.110 29.829 29.700 0.031 0.000 0.750 49 E HN 0.124 nan 8.360 nan 0.000 0.458 50 V N 1.390 121.336 119.914 0.053 0.000 2.307 50 V HA -0.243 3.877 4.120 0.001 0.000 0.245 50 V C 2.224 178.369 176.094 0.086 0.000 1.045 50 V CA 1.437 63.779 62.300 0.071 0.000 1.024 50 V CB -0.352 31.505 31.823 0.056 0.000 0.651 50 V HN 0.274 nan 8.190 nan 0.000 0.449 51 I N 0.900 121.512 120.570 0.069 0.000 2.208 51 I HA -0.235 3.935 4.170 0.001 0.000 0.245 51 I C 1.865 178.013 176.117 0.052 0.000 1.097 51 I CA 1.478 62.815 61.300 0.062 0.000 1.363 51 I CB -0.410 37.617 38.000 0.045 0.000 1.051 51 I HN 0.389 nan 8.210 nan 0.000 0.413 52 N N 0.849 119.577 118.700 0.046 0.000 2.461 52 N HA 0.040 4.781 4.740 0.001 0.000 0.188 52 N C 1.294 176.831 175.510 0.045 0.000 1.134 52 N CA 0.953 54.022 53.050 0.032 0.000 0.878 52 N CB 0.384 38.887 38.487 0.026 0.000 0.972 52 N HN 0.449 nan 8.380 nan 0.000 0.456 53 G N 1.069 109.921 108.800 0.087 0.000 2.160 53 G HA2 -0.336 3.624 3.960 0.001 0.000 0.251 53 G HA3 -0.336 3.624 3.960 0.001 0.000 0.251 53 G C 0.691 175.673 174.900 0.137 0.000 1.008 53 G CA 0.440 45.633 45.100 0.155 0.000 0.724 53 G HN 0.447 nan 8.290 nan 0.000 0.514 54 Q N -1.222 118.633 119.800 0.092 0.000 2.408 54 Q HA 0.187 4.527 4.340 0.001 0.000 0.205 54 Q C 1.305 177.348 176.000 0.073 0.000 0.919 54 Q CA 0.537 56.383 55.803 0.072 0.000 0.932 54 Q CB 0.709 29.475 28.738 0.047 0.000 1.058 54 Q HN 0.568 nan 8.270 nan 0.000 0.517 55 R N 0.226 120.775 120.500 0.082 0.000 2.621 55 R HA 0.390 4.731 4.340 0.001 0.000 0.284 55 R C -1.180 175.171 176.300 0.086 0.000 0.998 55 R CA -0.248 55.894 56.100 0.070 0.000 0.895 55 R CB 1.789 32.119 30.300 0.049 0.000 1.195 55 R HN -0.092 nan 8.270 nan 0.000 0.450 56 S N 3.765 119.514 115.700 0.081 0.000 2.601 56 S HA 0.318 4.788 4.470 0.001 0.000 0.271 56 S C 0.396 175.036 174.600 0.066 0.000 1.305 56 S CA -0.629 57.622 58.200 0.084 0.000 1.022 56 S CB 0.603 63.850 63.200 0.078 0.000 0.940 56 S HN 0.410 nan 8.310 nan 0.000 0.525 57 I N 3.614 124.230 120.570 0.077 0.000 2.587 57 I HA 0.038 4.208 4.170 0.001 0.000 0.284 57 I C 1.401 177.550 176.117 0.052 0.000 1.134 57 I CA 0.283 61.622 61.300 0.065 0.000 1.410 57 I CB -0.729 37.340 38.000 0.115 0.000 1.392 57 I HN 0.706 nan 8.210 nan 0.000 0.545 58 T N 3.009 117.580 114.554 0.029 0.000 2.881 58 T HA 0.386 4.737 4.350 0.001 0.000 0.278 58 T C 1.460 176.175 174.700 0.025 0.000 0.982 58 T CA -0.835 61.280 62.100 0.025 0.000 0.989 58 T CB 1.676 70.550 68.868 0.010 0.000 1.058 58 T HN 0.261 nan 8.240 nan 0.000 0.529 59 V N 1.090 121.019 119.914 0.024 0.000 2.332 59 V HA -0.185 3.936 4.120 0.001 0.000 0.248 59 V C 2.686 178.786 176.094 0.009 0.000 1.055 59 V CA 2.294 64.610 62.300 0.025 0.000 1.038 59 V CB -0.978 30.858 31.823 0.022 0.000 0.651 59 V HN 1.092 nan 8.190 nan 0.000 0.450 60 D N 0.216 120.614 120.400 -0.004 0.000 2.116 60 D HA -0.211 4.429 4.640 0.001 0.000 0.193 60 D C 2.080 178.353 176.300 -0.045 0.000 0.998 60 D CA 1.916 55.903 54.000 -0.022 0.000 0.836 60 D CB -0.011 40.775 40.800 -0.024 0.000 0.951 60 D HN 0.473 nan 8.370 nan 0.000 0.449 61 I N 1.133 121.673 120.570 -0.050 0.000 2.315 61 I HA -0.226 3.945 4.170 0.001 0.000 0.248 61 I C 2.793 178.834 176.117 -0.126 0.000 1.117 61 I CA 0.981 62.224 61.300 -0.096 0.000 1.404 61 I CB -0.273 37.677 38.000 -0.083 0.000 1.071 61 I HN 0.020 nan 8.210 nan 0.000 0.419 62 A N 1.108 123.899 122.820 -0.048 0.000 1.902 62 A HA -0.169 4.152 4.320 0.001 0.000 0.217 62 A C 2.281 179.864 177.584 -0.000 0.000 1.181 62 A CA 1.326 53.368 52.037 0.008 0.000 0.623 62 A CB -0.582 18.496 19.000 0.129 0.000 0.818 62 A HN 0.305 nan 8.150 nan 0.000 0.443 63 I N -0.354 120.212 120.570 -0.006 0.000 2.226 63 I HA -0.223 3.947 4.170 0.001 0.000 0.245 63 I C 2.614 178.705 176.117 -0.042 0.000 1.100 63 I CA 1.535 62.833 61.300 -0.005 0.000 1.374 63 I CB -1.105 36.892 38.000 -0.005 0.000 1.057 63 I HN 0.388 nan 8.210 nan 0.000 0.413 64 R N 0.450 120.894 120.500 -0.094 0.000 2.075 64 R HA -0.104 4.236 4.340 0.001 0.000 0.232 64 R C 2.392 178.585 176.300 -0.179 0.000 1.126 64 R CA 1.021 57.039 56.100 -0.137 0.000 0.963 64 R CB -0.359 29.835 30.300 -0.176 0.000 0.858 64 R HN 0.293 nan 8.270 nan 0.000 0.435 65 L N -0.216 120.849 121.223 -0.263 0.000 2.012 65 L HA -0.132 4.209 4.340 0.001 0.000 0.210 65 L C 2.615 179.426 176.870 -0.099 0.000 1.073 65 L CA 1.561 56.183 54.840 -0.364 0.000 0.748 65 L CB -0.865 40.602 42.059 -0.986 0.000 0.891 65 L HN 0.380 nan 8.230 nan 0.000 0.431 66 G N -0.194 108.612 108.800 0.009 0.000 2.446 66 G HA2 -0.238 3.723 3.960 0.001 0.000 0.217 66 G HA3 -0.238 3.723 3.960 0.001 0.000 0.217 66 G C 1.709 176.665 174.900 0.095 0.000 1.168 66 G CA 0.656 45.853 45.100 0.163 0.000 0.771 66 G HN 0.293 nan 8.290 nan 0.000 0.551 67 K N 0.451 120.870 120.400 0.032 0.000 2.031 67 K HA 0.129 4.450 4.320 0.001 0.000 0.205 67 K C 2.983 179.596 176.600 0.023 0.000 1.049 67 K CA 0.889 57.189 56.287 0.020 0.000 0.939 67 K CB -0.206 32.290 32.500 -0.006 0.000 0.717 67 K HN 0.252 nan 8.250 nan 0.000 0.438 68 A N 1.257 124.077 122.820 -0.000 0.000 1.933 68 A HA -0.095 4.226 4.320 0.001 0.000 0.218 68 A C 2.004 179.642 177.584 0.090 0.000 1.175 68 A CA 1.288 53.336 52.037 0.018 0.000 0.628 68 A CB -0.409 18.562 19.000 -0.049 0.000 0.814 68 A HN 0.161 nan 8.150 nan 0.000 0.444 69 L N -1.869 119.430 121.223 0.127 0.000 2.513 69 L HA 0.240 4.581 4.340 0.001 0.000 0.222 69 L C 1.586 178.540 176.870 0.141 0.000 1.096 69 L CA 0.498 55.441 54.840 0.172 0.000 0.857 69 L CB -0.138 42.084 42.059 0.271 0.000 1.026 69 L HN 0.555 nan 8.230 nan 0.000 0.469 70 G N 1.920 110.793 108.800 0.122 0.000 2.198 70 G HA2 -0.299 3.661 3.960 0.001 0.000 0.257 70 G HA3 -0.299 3.661 3.960 0.001 0.000 0.257 70 G C 0.229 175.191 174.900 0.103 0.000 1.042 70 G CA 0.621 45.777 45.100 0.094 0.000 0.791 70 G HN 0.613 nan 8.290 nan 0.000 0.502 71 N N -0.227 118.565 118.700 0.153 0.000 2.170 71 N HA 0.488 5.229 4.740 0.001 0.000 0.222 71 N C 1.096 176.689 175.510 0.138 0.000 1.218 71 N CA 0.886 54.017 53.050 0.134 0.000 0.889 71 N CB 0.324 38.889 38.487 0.129 0.000 1.083 71 N HN 1.769 nan 8.380 nan 0.000 0.520 72 G N 1.271 110.169 108.800 0.164 0.000 2.787 72 G HA2 -0.171 3.789 3.960 0.001 0.000 0.685 72 G HA3 -0.171 3.789 3.960 0.001 0.000 0.685 72 G C -2.121 172.920 174.900 0.235 0.000 1.437 72 G CA -0.252 44.934 45.100 0.143 0.000 0.872 72 G HN 0.125 nan 8.290 nan 0.000 0.566 73 P HA -0.001 nan 4.420 nan 0.000 0.227 73 P C 1.589 179.011 177.300 0.202 0.000 1.161 73 P CA 0.609 63.849 63.100 0.234 0.000 0.788 73 P CB 0.200 31.977 31.700 0.129 0.000 0.822 74 R N -0.080 120.481 120.500 0.101 0.000 2.115 74 R HA 0.008 4.348 4.340 0.001 0.000 0.226 74 R C 2.433 178.727 176.300 -0.011 0.000 1.100 74 R CA 0.477 56.605 56.100 0.046 0.000 0.980 74 R CB -1.293 29.017 30.300 0.018 0.000 0.875 74 R HN 0.264 nan 8.270 nan 0.000 0.445 75 L N -0.215 120.956 121.223 -0.087 0.000 2.043 75 L HA -0.201 4.139 4.340 0.001 0.000 0.212 75 L C 1.823 178.471 176.870 -0.370 0.000 1.075 75 L CA 1.779 56.439 54.840 -0.300 0.000 0.752 75 L CB -0.275 41.489 42.059 -0.493 0.000 0.891 75 L HN 0.162 nan 8.230 nan 0.000 0.432 76 W N -0.409 120.896 121.300 0.009 0.000 2.409 76 W HA -0.070 4.590 4.660 0.000 0.000 0.299 76 W C 2.375 178.896 176.519 0.004 0.000 1.203 76 W CA 0.574 57.926 57.345 0.012 0.000 1.298 76 W CB -0.334 29.141 29.460 0.024 0.000 1.127 76 W HN 0.040 nan 8.180 nan 0.000 0.528 77 L N 0.473 121.813 121.223 0.195 0.000 2.083 77 L HA -0.232 4.109 4.340 0.001 0.000 0.209 77 L C 2.137 179.033 176.870 0.045 0.000 1.083 77 L CA 1.016 55.921 54.840 0.108 0.000 0.752 77 L CB -0.849 41.261 42.059 0.085 0.000 0.899 77 L HN 0.039 nan 8.230 nan 0.000 0.433 78 N N 0.209 118.911 118.700 0.004 0.000 2.142 78 N HA -0.132 4.608 4.740 0.001 0.000 0.186 78 N C 1.966 177.447 175.510 -0.049 0.000 1.023 78 N CA 1.164 54.193 53.050 -0.034 0.000 0.852 78 N CB -0.386 38.063 38.487 -0.063 0.000 0.998 78 N HN 0.246 nan 8.380 nan 0.000 0.424 79 L N 0.688 121.873 121.223 -0.063 0.000 2.013 79 L HA -0.246 4.095 4.340 0.001 0.000 0.212 79 L C 2.553 179.398 176.870 -0.043 0.000 1.073 79 L CA 1.414 56.215 54.840 -0.065 0.000 0.753 79 L CB -0.429 41.596 42.059 -0.056 0.000 0.890 79 L HN 0.179 nan 8.230 nan 0.000 0.432 80 Q N -0.421 119.388 119.800 0.015 0.000 2.079 80 Q HA -0.215 4.125 4.340 0.001 0.000 0.200 80 Q C 2.299 178.288 176.000 -0.019 0.000 0.974 80 Q CA 2.042 57.852 55.803 0.012 0.000 0.840 80 Q CB -0.310 28.467 28.738 0.065 0.000 0.898 80 Q HN 0.308 nan 8.270 nan 0.000 0.430 81 Q N 0.075 119.869 119.800 -0.009 0.000 2.124 81 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 81 Q C 1.928 177.909 176.000 -0.032 0.000 0.977 81 Q CA 2.053 57.850 55.803 -0.011 0.000 0.850 81 Q CB -0.231 28.504 28.738 -0.005 0.000 0.901 81 Q HN 0.619 nan 8.270 nan 0.000 0.429 82 K N -0.677 119.688 120.400 -0.058 0.000 2.097 82 K HA -0.057 4.263 4.320 0.001 0.000 0.205 82 K C 2.144 178.673 176.600 -0.118 0.000 1.050 82 K CA 1.448 57.691 56.287 -0.074 0.000 0.938 82 K CB -0.272 32.172 32.500 -0.094 0.000 0.718 82 K HN 0.258 nan 8.250 nan 0.000 0.442 83 V N 2.124 121.914 119.914 -0.206 0.000 2.295 83 V HA -0.268 3.853 4.120 0.001 0.000 0.246 83 V C 1.612 177.561 176.094 -0.242 0.000 1.049 83 V CA 1.955 64.026 62.300 -0.382 0.000 1.024 83 V CB -0.428 31.111 31.823 -0.474 0.000 0.648 83 V HN 0.299 nan 8.190 nan 0.000 0.447 84 D N -0.135 120.221 120.400 -0.073 0.000 2.104 84 D HA -0.160 4.481 4.640 0.001 0.000 0.194 84 D C 1.948 178.280 176.300 0.055 0.000 0.994 84 D CA 1.224 55.247 54.000 0.038 0.000 0.830 84 D CB -0.349 40.478 40.800 0.044 0.000 0.959 84 D HN 0.352 nan 8.370 nan 0.000 0.452 85 L N -0.495 120.743 121.223 0.025 0.000 2.056 85 L HA -0.060 4.281 4.340 0.001 0.000 0.207 85 L C 2.086 178.996 176.870 0.067 0.000 1.078 85 L CA 1.468 56.330 54.840 0.036 0.000 0.749 85 L CB -0.649 41.423 42.059 0.021 0.000 0.901 85 L HN 0.138 nan 8.230 nan 0.000 0.433 86 W N -0.909 120.301 121.300 -0.150 0.000 2.358 86 W HA -0.274 4.386 4.660 -0.000 0.000 0.303 86 W C 2.241 178.753 176.519 -0.012 0.000 1.208 86 W CA 1.856 59.112 57.345 -0.148 0.000 1.274 86 W CB -0.331 28.946 29.460 -0.306 0.000 1.138 86 W HN 0.222 nan 8.180 nan 0.000 0.515 87 Y N 0.177 120.613 120.300 0.225 0.000 2.293 87 Y HA -0.037 4.514 4.550 0.001 0.000 0.291 87 Y C 2.471 178.354 175.900 -0.029 0.000 1.137 87 Y CA 1.124 59.267 58.100 0.073 0.000 1.202 87 Y CB -1.650 36.919 38.460 0.180 0.000 0.990 87 Y HN 0.062 nan 8.280 nan 0.000 0.537 88 A N -0.105 122.801 122.820 0.143 0.000 1.898 88 A HA -0.098 4.222 4.320 0.001 0.000 0.216 88 A C 2.307 179.914 177.584 0.039 0.000 1.181 88 A CA 1.260 53.347 52.037 0.083 0.000 0.620 88 A CB -1.020 18.014 19.000 0.056 0.000 0.819 88 A HN 0.419 nan 8.150 nan 0.000 0.442 89 L N -0.719 120.486 121.223 -0.030 0.000 2.093 89 L HA -0.187 4.153 4.340 0.001 0.000 0.208 89 L C 2.824 179.644 176.870 -0.083 0.000 1.085 89 L CA 0.915 55.716 54.840 -0.065 0.000 0.755 89 L CB -0.420 41.571 42.059 -0.113 0.000 0.904 89 L HN 0.355 nan 8.230 nan 0.000 0.435 90 Q N -0.783 118.880 119.800 -0.229 0.000 2.124 90 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 90 Q C 2.483 178.429 176.000 -0.091 0.000 0.977 90 Q CA 1.756 57.393 55.803 -0.277 0.000 0.850 90 Q CB -0.411 28.028 28.738 -0.498 0.000 0.901 90 Q HN 0.373 nan 8.270 nan 0.000 0.429 91 S N -0.248 115.441 115.700 -0.019 0.000 2.387 91 S HA -0.153 4.318 4.470 0.001 0.000 0.226 91 S C 1.868 176.510 174.600 0.069 0.000 1.026 91 S CA 0.901 59.112 58.200 0.018 0.000 0.972 91 S CB -0.205 63.022 63.200 0.045 0.000 0.814 91 S HN 0.506 nan 8.310 nan 0.000 0.477 92 H N 0.825 119.910 119.070 0.025 0.000 2.389 92 H HA -0.036 4.521 4.556 0.001 0.000 0.299 92 H C 2.351 177.772 175.328 0.155 0.000 1.081 92 H CA 1.807 57.928 56.048 0.121 0.000 1.345 92 H CB -0.146 29.666 29.762 0.084 0.000 1.393 92 H HN 0.411 nan 8.280 nan 0.000 0.520 93 K N 0.613 121.086 120.400 0.122 0.000 2.025 93 K HA -0.105 4.216 4.320 0.001 0.000 0.207 93 K C 2.559 179.160 176.600 0.001 0.000 1.049 93 K CA 1.700 58.019 56.287 0.055 0.000 0.933 93 K CB -0.751 31.764 32.500 0.025 0.000 0.714 93 K HN 0.720 nan 8.250 nan 0.000 0.438 94 E N 0.810 120.997 120.200 -0.021 0.000 2.077 94 E HA -0.217 4.134 4.350 0.001 0.000 0.193 94 E C 1.957 178.510 176.600 -0.079 0.000 0.989 94 E CA 1.892 58.266 56.400 -0.043 0.000 0.800 94 E CB -0.737 28.935 29.700 -0.046 0.000 0.746 94 E HN 0.851 nan 8.360 nan 0.000 0.452 95 E N -1.556 118.576 120.200 -0.113 0.000 2.077 95 E HA -0.159 4.191 4.350 0.001 0.000 0.193 95 E C 1.967 178.336 176.600 -0.385 0.000 0.989 95 E CA 1.312 57.562 56.400 -0.251 0.000 0.800 95 E CB -0.235 29.290 29.700 -0.293 0.000 0.746 95 E HN 0.706 nan 8.360 nan 0.000 0.452 96 Y N 0.858 121.037 120.300 -0.202 0.000 2.365 96 Y HA -0.061 4.489 4.550 0.001 0.000 0.293 96 Y C 2.357 178.190 175.900 -0.111 0.000 1.119 96 Y CA 1.387 59.375 58.100 -0.187 0.000 1.203 96 Y CB -0.075 38.210 38.460 -0.292 0.000 1.026 96 Y HN 0.258 nan 8.280 nan 0.000 0.549 97 E N 0.368 120.576 120.200 0.014 0.000 2.110 97 E HA -0.279 4.071 4.350 0.001 0.000 0.193 97 E C 2.223 178.806 176.600 -0.028 0.000 0.988 97 E CA 1.670 58.070 56.400 0.001 0.000 0.804 97 E CB -0.299 29.398 29.700 -0.004 0.000 0.745 97 E HN 0.500 nan 8.360 nan 0.000 0.458 98 Q N 1.529 121.290 119.800 -0.065 0.000 2.084 98 Q HA 0.037 4.378 4.340 0.001 0.000 0.202 98 Q C 1.764 177.716 176.000 -0.080 0.000 0.978 98 Q CA 1.706 57.464 55.803 -0.075 0.000 0.844 98 Q CB -1.062 27.617 28.738 -0.098 0.000 0.898 98 Q HN 0.233 nan 8.270 nan 0.000 0.426 102 L N 3.154 124.372 121.223 -0.008 0.000 2.334 102 L HA 0.799 5.140 4.340 0.001 0.000 0.277 102 L C 0.918 177.783 176.870 -0.008 0.000 1.075 102 L CA -1.004 53.831 54.840 -0.008 0.000 0.804 102 L CB 1.135 43.192 42.059 -0.004 0.000 1.174 102 L HN 0.550 nan 8.230 nan 0.000 0.438 103 V N 0.000 119.909 119.914 -0.009 0.000 2.409 103 V HA 0.000 4.120 4.120 0.001 0.000 0.244 103 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 103 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 103 V HN 0.000 nan 8.190 nan 0.000 0.556