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 1wnr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXXXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.123 0.000 1.140 1 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 1 M CB 0.000 32.533 32.600 -0.112 0.000 1.302 2 I N 3.269 123.736 120.570 -0.171 0.000 2.330 2 I HA 0.306 4.476 4.170 0.000 0.000 0.286 2 I C -0.501 175.548 176.117 -0.114 0.000 1.025 2 I CA -0.332 60.865 61.300 -0.172 0.000 1.197 2 I CB 1.296 39.129 38.000 -0.278 0.000 1.358 2 I HN 0.312 nan 8.210 nan 0.000 0.467 3 K N 8.882 129.234 120.400 -0.081 0.000 2.266 3 K HA 0.411 4.731 4.320 0.000 0.000 0.274 3 K C -2.413 174.157 176.600 -0.051 0.000 1.090 3 K CA -1.493 54.759 56.287 -0.057 0.000 0.925 3 K CB 0.786 33.260 32.500 -0.044 0.000 1.225 3 K HN 0.218 nan 8.250 nan 0.000 0.458 4 P HA -0.005 nan 4.420 nan 0.000 0.266 4 P C -0.875 176.406 177.300 -0.032 0.000 1.195 4 P CA -0.043 63.032 63.100 -0.041 0.000 0.768 4 P CB 0.577 32.254 31.700 -0.039 0.000 0.838 5 L N 2.148 123.354 121.223 -0.028 0.000 2.309 5 L HA 0.497 4.837 4.340 0.000 0.000 0.282 5 L C 1.385 178.244 176.870 -0.018 0.000 1.036 5 L CA 0.047 54.874 54.840 -0.022 0.000 0.806 5 L CB 0.944 42.991 42.059 -0.020 0.000 1.220 5 L HN 0.756 nan 8.230 nan 0.000 0.429 6 G N 3.104 111.895 108.800 -0.015 0.000 2.561 6 G HA2 -0.394 3.566 3.960 0.000 0.000 0.289 6 G HA3 -0.394 3.566 3.960 0.000 0.000 0.289 6 G C 0.247 175.140 174.900 -0.012 0.000 1.169 6 G CA 0.541 45.634 45.100 -0.012 0.000 0.980 6 G HN 0.751 nan 8.290 nan 0.000 0.550 7 D N 1.770 122.164 120.400 -0.010 0.000 3.038 7 D HA 0.458 5.098 4.640 0.000 0.000 0.243 7 D C 1.038 177.330 176.300 -0.013 0.000 1.245 7 D CA 0.227 54.221 54.000 -0.009 0.000 0.871 7 D CB -0.197 40.600 40.800 -0.005 0.000 1.089 7 D HN 0.473 nan 8.370 nan 0.000 0.464 8 R N -0.927 119.562 120.500 -0.019 0.000 2.950 8 R HA 0.760 5.100 4.340 0.000 0.000 0.253 8 R C -1.090 175.192 176.300 -0.031 0.000 1.168 8 R CA -1.207 54.877 56.100 -0.027 0.000 1.014 8 R CB 2.084 32.365 30.300 -0.031 0.000 1.228 8 R HN -0.002 nan 8.270 nan 0.000 0.487 9 V N -2.341 117.546 119.914 -0.044 0.000 3.178 9 V HA 0.618 4.738 4.120 0.000 0.000 0.302 9 V C -1.325 174.736 176.094 -0.055 0.000 1.262 9 V CA -0.854 61.421 62.300 -0.042 0.000 1.030 9 V CB 2.184 33.985 31.823 -0.036 0.000 1.074 9 V HN 0.396 nan 8.190 nan 0.000 0.438 10 V N 3.547 123.439 119.914 -0.037 0.000 2.370 10 V HA 0.741 4.861 4.120 0.000 0.000 0.283 10 V C 0.206 176.309 176.094 0.015 0.000 1.023 10 V CA -0.007 62.283 62.300 -0.018 0.000 0.857 10 V CB 1.322 33.131 31.823 -0.023 0.000 0.985 10 V HN 1.313 nan 8.190 nan 0.000 0.443 11 V N 2.514 122.425 119.914 -0.004 0.000 2.815 11 V HA 0.802 4.922 4.120 0.000 0.000 0.314 11 V C -0.593 175.539 176.094 0.062 0.000 1.064 11 V CA -1.161 61.146 62.300 0.013 0.000 0.952 11 V CB 1.979 33.763 31.823 -0.064 0.000 1.020 11 V HN 0.777 nan 8.190 nan 0.000 0.439 12 K N 2.816 123.250 120.400 0.057 0.000 2.240 12 K HA 0.491 4.811 4.320 0.000 0.000 0.271 12 K C 0.053 176.666 176.600 0.021 0.000 1.018 12 K CA -0.522 55.754 56.287 -0.018 0.000 0.874 12 K CB 1.289 33.758 32.500 -0.051 0.000 1.098 12 K HN 0.922 nan 8.250 nan 0.000 0.458 13 R N 3.894 124.409 120.500 0.026 0.000 2.784 13 R HA 0.235 4.575 4.340 0.000 0.000 0.266 13 R C -0.254 176.067 176.300 0.034 0.000 1.044 13 R CA 0.023 56.178 56.100 0.092 0.000 1.151 13 R CB 0.402 30.763 30.300 0.102 0.000 1.037 13 R HN 0.670 nan 8.270 nan 0.000 0.478 35 Q N 1.081 120.525 119.800 -0.593 0.000 2.377 35 Q HA 0.567 4.907 4.340 0.000 0.000 0.271 35 Q C -0.837 174.725 176.000 -0.730 0.000 1.077 35 Q CA -0.654 54.649 55.803 -0.834 0.000 0.820 35 Q CB 3.245 31.022 28.738 -1.601 0.000 1.347 35 Q HN 0.347 nan 8.270 nan 0.000 0.444 36 K N 0.256 120.433 120.400 -0.371 0.000 2.270 36 K HA 0.808 5.128 4.320 0.000 0.000 0.255 36 K C -0.422 176.228 176.600 0.083 0.000 0.936 36 K CA -0.591 55.633 56.287 -0.104 0.000 0.809 36 K CB 2.058 34.521 32.500 -0.061 0.000 1.131 36 K HN 0.760 nan 8.250 nan 0.000 0.427 37 G N 1.357 110.292 108.800 0.226 0.000 2.684 37 G HA2 0.340 4.300 3.960 0.000 0.000 0.290 37 G HA3 0.340 4.300 3.960 0.000 0.000 0.290 37 G C -1.761 173.222 174.900 0.139 0.000 1.425 37 G CA -0.639 44.603 45.100 0.237 0.000 0.822 37 G HN 0.398 nan 8.290 nan 0.000 0.482 38 K N 0.858 121.311 120.400 0.089 0.000 2.235 38 K HA 0.546 4.866 4.320 0.000 0.000 0.266 38 K C -0.288 176.344 176.600 0.054 0.000 0.980 38 K CA -0.540 55.783 56.287 0.060 0.000 0.849 38 K CB 1.595 34.120 32.500 0.042 0.000 1.098 38 K HN 0.225 nan 8.250 nan 0.000 0.445 39 V N 7.101 127.042 119.914 0.044 0.000 2.529 39 V HA -0.002 4.118 4.120 0.000 0.000 0.292 39 V C 1.212 177.327 176.094 0.036 0.000 1.028 39 V CA 0.338 62.657 62.300 0.031 0.000 1.074 39 V CB 0.461 32.297 31.823 0.022 0.000 0.958 39 V HN 0.835 nan 8.190 nan 0.000 0.481 40 I N 2.034 122.629 120.570 0.043 0.000 4.327 40 I HA 0.761 4.931 4.170 0.000 0.000 0.331 40 I C 0.495 176.628 176.117 0.026 0.000 1.348 40 I CA 0.066 61.396 61.300 0.049 0.000 1.152 40 I CB 0.644 38.702 38.000 0.096 0.000 1.151 40 I HN 0.552 nan 8.210 nan 0.000 0.410 41 A N 1.487 124.314 122.820 0.011 0.000 2.565 41 A HA 0.644 4.964 4.320 0.000 0.000 0.298 41 A C -1.003 176.574 177.584 -0.012 0.000 1.062 41 A CA -0.187 51.846 52.037 -0.007 0.000 0.723 41 A CB 1.457 20.443 19.000 -0.024 0.000 1.282 41 A HN 0.504 nan 8.150 nan 0.000 0.400 42 V N 0.213 120.119 119.914 -0.013 0.000 2.914 42 V HA 1.019 5.139 4.120 0.000 0.000 0.314 42 V C 0.492 176.576 176.094 -0.016 0.000 1.084 42 V CA 0.128 62.419 62.300 -0.014 0.000 0.963 42 V CB 1.452 33.271 31.823 -0.008 0.000 1.025 42 V HN 1.796 nan 8.190 nan 0.000 0.432 43 G N 1.403 110.192 108.800 -0.017 0.000 2.535 43 G HA2 0.424 4.384 3.960 0.000 0.000 0.282 43 G HA3 0.424 4.384 3.960 0.000 0.000 0.282 43 G C 0.909 175.801 174.900 -0.012 0.000 1.350 43 G CA 0.190 45.280 45.100 -0.017 0.000 1.039 43 G HN 1.528 nan 8.290 nan 0.000 0.509 44 T N -3.044 111.503 114.554 -0.012 0.000 3.085 44 T HA 0.408 4.758 4.350 0.000 0.000 0.263 44 T C 1.297 175.993 174.700 -0.007 0.000 1.127 44 T CA 1.028 63.123 62.100 -0.009 0.000 1.103 44 T CB -0.556 68.306 68.868 -0.009 0.000 0.921 44 T HN 2.282 nan 8.240 nan 0.000 0.510 45 G N 1.448 110.243 108.800 -0.007 0.000 2.710 45 G HA2 -0.150 3.810 3.960 0.000 0.000 0.668 45 G HA3 -0.150 3.810 3.960 0.000 0.000 0.668 45 G C -0.578 174.320 174.900 -0.005 0.000 1.320 45 G CA -0.533 44.564 45.100 -0.005 0.000 0.860 45 G HN 0.726 nan 8.290 nan 0.000 0.538 46 R N -0.700 119.798 120.500 -0.003 0.000 2.539 46 R HA 0.548 4.888 4.340 0.000 0.000 0.275 46 R C -0.105 176.193 176.300 -0.002 0.000 1.077 46 R CA -0.483 55.616 56.100 -0.002 0.000 1.097 46 R CB 0.786 31.086 30.300 -0.001 0.000 1.018 46 R HN 0.618 nan 8.270 nan 0.000 0.483 47 V N 6.085 125.998 119.914 -0.002 0.000 2.398 47 V HA 0.300 4.420 4.120 0.000 0.000 0.286 47 V C 0.378 176.472 176.094 -0.001 0.000 1.026 47 V CA -0.751 61.548 62.300 -0.002 0.000 0.868 47 V CB 1.346 33.168 31.823 -0.002 0.000 0.982 47 V HN 0.671 nan 8.190 nan 0.000 0.443 48 L N 2.910 124.133 121.223 -0.000 0.000 2.421 48 L HA 0.434 4.774 4.340 0.000 0.000 0.263 48 L C 1.396 178.266 176.870 -0.000 0.000 1.122 48 L CA -0.620 54.221 54.840 0.000 0.000 0.804 48 L CB 0.653 42.712 42.059 0.000 0.000 1.150 48 L HN 0.551 nan 8.230 nan 0.000 0.457 49 E N 1.522 121.723 120.200 0.000 0.000 2.510 49 E HA -0.142 4.208 4.350 0.000 0.000 0.202 49 E C 0.671 177.271 176.600 0.000 0.000 1.072 49 E CA 0.502 56.902 56.400 0.000 0.000 0.883 49 E CB -0.277 29.424 29.700 0.001 0.000 0.818 49 E HN 0.578 nan 8.360 nan 0.000 0.548 50 N N -1.179 117.522 118.700 0.000 0.000 2.204 50 N HA 0.058 4.798 4.740 0.000 0.000 0.219 50 N C 1.180 176.690 175.510 -0.000 0.000 1.151 50 N CA 0.613 53.663 53.050 -0.000 0.000 0.867 50 N CB 0.791 39.278 38.487 0.000 0.000 1.043 50 N HN 0.078 nan 8.380 nan 0.000 0.516 51 G N 0.457 109.256 108.800 -0.001 0.000 2.383 51 G HA2 -0.321 3.639 3.960 0.000 0.000 0.229 51 G HA3 -0.321 3.639 3.960 0.000 0.000 0.229 51 G C -0.090 174.810 174.900 -0.001 0.000 1.089 51 G CA 0.071 45.171 45.100 -0.001 0.000 0.640 51 G HN 0.471 nan 8.290 nan 0.000 0.510 52 Q N 0.854 120.654 119.800 -0.001 0.000 2.304 52 Q HA 0.239 4.579 4.340 0.000 0.000 0.301 52 Q C 0.578 176.577 176.000 -0.001 0.000 1.063 52 Q CA 0.475 56.277 55.803 -0.001 0.000 0.947 52 Q CB 0.485 29.223 28.738 -0.000 0.000 1.201 52 Q HN 0.515 nan 8.270 nan 0.000 0.389 53 R N 2.215 122.714 120.500 -0.001 0.000 2.265 53 R HA 0.315 4.655 4.340 0.000 0.000 0.328 53 R C -1.273 175.026 176.300 -0.001 0.000 0.969 53 R CA -0.448 55.651 56.100 -0.001 0.000 0.832 53 R CB 0.895 31.194 30.300 -0.002 0.000 1.139 53 R HN 0.382 nan 8.270 nan 0.000 0.457 54 V N 7.793 127.706 119.914 -0.001 0.000 2.389 54 V HA 0.236 4.356 4.120 0.000 0.000 0.264 54 V C -1.942 174.152 176.094 -0.000 0.000 1.049 54 V CA -1.772 60.528 62.300 0.000 0.000 0.932 54 V CB 0.912 32.735 31.823 0.001 0.000 1.011 54 V HN 0.781 nan 8.190 nan 0.000 0.475 55 P HA 0.145 nan 4.420 nan 0.000 0.271 55 P C -0.060 177.240 177.300 -0.000 0.000 1.233 55 P CA -0.266 62.834 63.100 -0.001 0.000 0.789 55 P CB 0.574 32.274 31.700 -0.000 0.000 0.951 56 L N 1.139 122.362 121.223 -0.001 0.000 2.452 56 L HA 0.096 4.436 4.340 0.000 0.000 0.267 56 L C 1.621 178.493 176.870 0.003 0.000 1.188 56 L CA 0.304 55.144 54.840 0.000 0.000 0.821 56 L CB 0.081 42.139 42.059 -0.002 0.000 1.102 56 L HN 0.503 nan 8.230 nan 0.000 0.470 57 E N 1.042 121.245 120.200 0.005 0.000 2.465 57 E HA 0.069 4.419 4.350 0.000 0.000 0.191 57 E C -0.490 176.116 176.600 0.009 0.000 1.053 57 E CA -0.125 56.279 56.400 0.007 0.000 0.869 57 E CB 0.508 30.214 29.700 0.009 0.000 0.977 57 E HN 0.449 nan 8.360 nan 0.000 0.483 58 V N -1.534 118.385 119.914 0.009 0.000 3.046 58 V HA 0.630 4.750 4.120 0.000 0.000 0.316 58 V C -0.710 175.389 176.094 0.009 0.000 1.104 58 V CA -1.085 61.221 62.300 0.012 0.000 1.006 58 V CB 1.874 33.706 31.823 0.015 0.000 1.058 58 V HN 0.115 nan 8.190 nan 0.000 0.440 59 K N -0.101 120.306 120.400 0.011 0.000 2.466 59 K HA 0.627 4.947 4.320 0.000 0.000 0.260 59 K C -0.813 175.794 176.600 0.012 0.000 1.011 59 K CA -0.875 55.417 56.287 0.009 0.000 0.871 59 K CB 2.186 34.691 32.500 0.008 0.000 1.404 59 K HN 0.715 nan 8.250 nan 0.000 0.450 60 E N -0.180 120.027 120.200 0.011 0.000 2.452 60 E HA 0.133 4.483 4.350 0.000 0.000 0.261 60 E C 0.570 177.181 176.600 0.017 0.000 0.987 60 E CA 1.291 57.700 56.400 0.015 0.000 0.926 60 E CB 0.385 30.093 29.700 0.014 0.000 0.934 60 E HN 0.897 nan 8.360 nan 0.000 0.452 61 G N 3.170 111.983 108.800 0.022 0.000 2.279 61 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 61 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 61 G C -0.088 174.826 174.900 0.023 0.000 1.015 61 G CA -0.145 44.967 45.100 0.021 0.000 0.621 61 G HN 0.594 nan 8.290 nan 0.000 0.506 62 D N 1.717 122.132 120.400 0.024 0.000 2.493 62 D HA 0.294 4.934 4.640 0.000 0.000 0.240 62 D C 0.866 177.188 176.300 0.037 0.000 1.142 62 D CA 0.296 54.312 54.000 0.027 0.000 0.872 62 D CB 0.622 41.437 40.800 0.026 0.000 1.173 62 D HN 0.207 nan 8.370 nan 0.000 0.467 63 I N 3.637 124.229 120.570 0.036 0.000 2.301 63 I HA 0.080 4.250 4.170 0.000 0.000 0.292 63 I C 0.599 176.751 176.117 0.058 0.000 1.046 63 I CA -0.575 60.753 61.300 0.047 0.000 1.282 63 I CB 0.528 38.547 38.000 0.031 0.000 1.409 63 I HN 0.038 nan 8.210 nan 0.000 0.484 64 V N 5.674 125.646 119.914 0.097 0.000 2.850 64 V HA 0.707 4.827 4.120 0.000 0.000 0.315 64 V C -0.110 176.074 176.094 0.149 0.000 1.064 64 V CA -0.736 61.636 62.300 0.120 0.000 0.979 64 V CB 2.052 33.961 31.823 0.143 0.000 1.039 64 V HN 0.319 nan 8.190 nan 0.000 0.452 65 V N 4.238 124.214 119.914 0.103 0.000 2.384 65 V HA 0.641 4.761 4.120 0.000 0.000 0.287 65 V C -0.315 175.835 176.094 0.093 0.000 1.020 65 V CA -0.227 62.081 62.300 0.013 0.000 0.850 65 V CB 0.548 32.355 31.823 -0.027 0.000 0.987 65 V HN 0.948 nan 8.190 nan 0.000 0.436 66 F N 2.168 122.109 119.950 -0.016 0.000 2.588 66 F HA 0.934 5.461 4.527 0.000 0.000 0.314 66 F C 0.333 176.119 175.800 -0.024 0.000 1.069 66 F CA -1.596 56.397 58.000 -0.013 0.000 0.931 66 F CB 1.260 40.258 39.000 -0.003 0.000 1.260 66 F HN 0.604 nan 8.300 nan 0.000 0.465 67 A N 3.061 125.990 122.820 0.182 0.000 2.580 67 A HA 0.082 4.402 4.320 0.000 0.000 0.244 67 A C 0.512 178.131 177.584 0.059 0.000 1.045 67 A CA -0.134 51.953 52.037 0.083 0.000 0.761 67 A CB -0.329 18.741 19.000 0.117 0.000 0.962 67 A HN 0.886 nan 8.150 nan 0.000 0.512 68 K N 2.179 122.505 120.400 -0.122 0.000 2.414 68 K HA 0.137 4.457 4.320 0.000 0.000 0.272 68 K C -0.328 176.206 176.600 -0.110 0.000 0.993 68 K CA 0.352 56.473 56.287 -0.276 0.000 0.964 68 K CB -0.074 32.108 32.500 -0.530 0.000 0.925 68 K HN 0.787 nan 8.250 nan 0.000 0.487 69 Y N -1.554 118.795 120.300 0.082 0.000 4.851 69 Y HA -0.299 4.251 4.550 0.000 0.000 0.235 69 Y C 0.791 176.748 175.900 0.094 0.000 0.998 69 Y CA -0.024 58.122 58.100 0.077 0.000 1.980 69 Y CB -1.785 36.702 38.460 0.045 0.000 1.561 69 Y HN 0.748 nan 8.280 nan 0.000 0.585 70 G N 0.358 109.312 108.800 0.258 0.000 2.451 70 G HA2 0.559 4.519 3.960 0.000 0.000 0.303 70 G HA3 0.559 4.519 3.960 0.000 0.000 0.303 70 G C 0.487 175.473 174.900 0.143 0.000 1.166 70 G CA 0.336 45.553 45.100 0.196 0.000 0.884 70 G HN 0.985 nan 8.290 nan 0.000 0.514 71 G N -0.559 108.280 108.800 0.065 0.000 2.860 71 G HA2 0.074 4.034 3.960 0.000 0.000 0.553 71 G HA3 0.074 4.034 3.960 0.000 0.000 0.553 71 G C -0.131 174.783 174.900 0.023 0.000 1.439 71 G CA -0.089 45.014 45.100 0.004 0.000 0.879 71 G HN 1.147 nan 8.290 nan 0.000 0.545 72 T N 2.102 116.656 114.554 -0.000 0.000 2.771 72 T HA 0.509 4.859 4.350 0.000 0.000 0.281 72 T C 0.089 174.803 174.700 0.024 0.000 0.982 72 T CA -0.545 61.566 62.100 0.017 0.000 0.978 72 T CB 1.443 70.316 68.868 0.008 0.000 0.930 72 T HN 0.521 nan 8.240 nan 0.000 0.447 73 E N 2.162 122.389 120.200 0.045 0.000 2.338 73 E HA 0.373 4.723 4.350 0.000 0.000 0.272 73 E C -0.590 176.047 176.600 0.060 0.000 1.029 73 E CA -0.363 56.073 56.400 0.059 0.000 0.872 73 E CB 1.629 31.368 29.700 0.065 0.000 1.015 73 E HN 0.414 nan 8.360 nan 0.000 0.417 74 I N 1.480 122.104 120.570 0.090 0.000 2.571 74 I HA 0.141 4.311 4.170 0.000 0.000 0.289 74 I C -0.877 175.335 176.117 0.158 0.000 1.115 74 I CA -0.362 60.993 61.300 0.092 0.000 1.045 74 I CB 1.890 39.925 38.000 0.059 0.000 1.238 74 I HN 0.422 nan 8.210 nan 0.000 0.424 75 E N 7.466 127.737 120.200 0.119 0.000 2.191 75 E HA 0.727 5.077 4.350 0.000 0.000 0.274 75 E C -1.492 175.187 176.600 0.133 0.000 0.948 75 E CA -0.652 55.833 56.400 0.142 0.000 0.802 75 E CB 1.429 31.177 29.700 0.080 0.000 1.137 75 E HN 0.654 nan 8.360 nan 0.000 0.397 76 I N 3.746 124.426 120.570 0.184 0.000 2.599 76 I HA 0.118 4.288 4.170 0.000 0.000 0.285 76 I C -1.151 175.047 176.117 0.135 0.000 1.168 76 I CA -0.498 60.876 61.300 0.123 0.000 1.060 76 I CB 1.814 39.851 38.000 0.062 0.000 1.249 76 I HN 0.680 nan 8.210 nan 0.000 0.442 77 D N 5.080 125.527 120.400 0.078 0.000 2.746 77 D HA -0.172 4.468 4.640 0.000 0.000 0.236 77 D C 1.115 177.452 176.300 0.062 0.000 1.129 77 D CA 1.612 55.650 54.000 0.063 0.000 0.691 77 D CB -0.836 40.002 40.800 0.065 0.000 1.077 77 D HN 1.185 nan 8.370 nan 0.000 0.432 78 G N -0.818 108.015 108.800 0.054 0.000 2.212 78 G HA2 -0.343 3.617 3.960 0.000 0.000 0.266 78 G HA3 -0.343 3.617 3.960 0.000 0.000 0.266 78 G C 0.124 175.037 174.900 0.021 0.000 0.978 78 G CA 0.694 45.814 45.100 0.033 0.000 0.632 78 G HN 0.407 nan 8.290 nan 0.000 0.537 79 E N 1.029 121.261 120.200 0.052 0.000 2.231 79 E HA 0.499 4.849 4.350 0.000 0.000 0.277 79 E C 0.120 176.678 176.600 -0.071 0.000 0.999 79 E CA -0.317 56.057 56.400 -0.043 0.000 0.827 79 E CB 1.180 30.877 29.700 -0.005 0.000 1.101 79 E HN 0.602 nan 8.360 nan 0.000 0.393 80 E N 1.932 121.973 120.200 -0.265 0.000 2.179 80 E HA 0.401 4.751 4.350 0.000 0.000 0.275 80 E C -0.868 175.495 176.600 -0.395 0.000 0.945 80 E CA -0.492 55.810 56.400 -0.163 0.000 0.792 80 E CB 1.174 30.828 29.700 -0.077 0.000 1.125 80 E HN 0.332 nan 8.360 nan 0.000 0.397 81 Y N -0.106 120.197 120.300 0.004 0.000 2.665 81 Y HA 0.553 5.103 4.550 -0.000 0.000 0.336 81 Y C -0.402 175.483 175.900 -0.025 0.000 1.085 81 Y CA -1.052 57.041 58.100 -0.011 0.000 1.096 81 Y CB 1.476 39.925 38.460 -0.019 0.000 1.301 81 Y HN 0.153 nan 8.280 nan 0.000 0.493 82 V N 2.657 122.636 119.914 0.108 0.000 2.569 82 V HA 0.390 4.510 4.120 0.000 0.000 0.301 82 V C -0.636 175.415 176.094 -0.071 0.000 1.044 82 V CA -0.871 61.416 62.300 -0.023 0.000 0.874 82 V CB 1.635 33.363 31.823 -0.159 0.000 1.002 82 V HN 0.529 nan 8.190 nan 0.000 0.424 83 I N 5.841 126.378 120.570 -0.056 0.000 2.365 83 I HA 0.503 4.673 4.170 0.000 0.000 0.291 83 I C -0.585 175.470 176.117 -0.104 0.000 1.004 83 I CA -0.180 61.080 61.300 -0.067 0.000 1.311 83 I CB 1.153 39.128 38.000 -0.041 0.000 1.401 83 I HN 0.382 nan 8.210 nan 0.000 0.491 84 L N 4.660 125.810 121.223 -0.122 0.000 2.409 84 L HA 0.416 4.756 4.340 0.000 0.000 0.262 84 L C -0.128 176.699 176.870 -0.071 0.000 0.992 84 L CA -0.435 54.329 54.840 -0.127 0.000 0.817 84 L CB 2.314 44.229 42.059 -0.241 0.000 1.350 84 L HN 0.467 nan 8.230 nan 0.000 0.411 85 S N -0.033 115.642 115.700 -0.041 0.000 2.601 85 S HA 0.087 4.557 4.470 0.000 0.000 0.271 85 S C 0.932 175.525 174.600 -0.013 0.000 1.305 85 S CA -0.381 57.807 58.200 -0.020 0.000 1.022 85 S CB 1.481 64.678 63.200 -0.005 0.000 0.940 85 S HN 0.747 nan 8.310 nan 0.000 0.525 86 E N 1.813 122.009 120.200 -0.006 0.000 2.153 86 E HA -0.193 4.157 4.350 0.000 0.000 0.194 86 E C 1.996 178.604 176.600 0.013 0.000 0.988 86 E CA 1.057 57.458 56.400 0.002 0.000 0.811 86 E CB 0.001 29.702 29.700 0.002 0.000 0.746 86 E HN 0.635 nan 8.360 nan 0.000 0.466 87 R N -0.058 120.450 120.500 0.014 0.000 2.189 87 R HA -0.086 4.254 4.340 0.000 0.000 0.223 87 R C 0.803 177.123 176.300 0.033 0.000 1.092 87 R CA 1.560 57.673 56.100 0.021 0.000 0.989 87 R CB -0.108 30.203 30.300 0.018 0.000 0.876 87 R HN 0.042 nan 8.270 nan 0.000 0.457 88 D N 0.800 121.222 120.400 0.037 0.000 2.349 88 D HA 0.135 4.775 4.640 0.000 0.000 0.215 88 D C -0.059 176.301 176.300 0.100 0.000 1.016 88 D CA 0.418 54.458 54.000 0.066 0.000 0.870 88 D CB 0.229 41.064 40.800 0.059 0.000 0.917 88 D HN 0.176 nan 8.370 nan 0.000 0.524 89 L N 1.464 122.730 121.223 0.073 0.000 2.282 89 L HA 0.125 4.465 4.340 0.000 0.000 0.287 89 L C 0.808 177.721 176.870 0.073 0.000 1.075 89 L CA -0.632 54.263 54.840 0.092 0.000 0.839 89 L CB 1.078 43.171 42.059 0.057 0.000 1.219 89 L HN -0.122 nan 8.230 nan 0.000 0.434 90 L N 3.154 124.426 121.223 0.081 0.000 1.976 90 L HA 0.054 4.394 4.340 0.000 0.000 0.209 90 L C 1.023 177.915 176.870 0.036 0.000 1.071 90 L CA 1.461 56.330 54.840 0.047 0.000 0.746 90 L CB -0.855 41.224 42.059 0.033 0.000 0.890 90 L HN 0.772 nan 8.230 nan 0.000 0.432 91 A N -2.371 120.472 122.820 0.039 0.000 2.581 91 A HA 0.644 4.964 4.320 0.000 0.000 0.290 91 A C -1.552 176.054 177.584 0.036 0.000 1.119 91 A CA -0.497 51.557 52.037 0.029 0.000 0.670 91 A CB 1.012 20.022 19.000 0.016 0.000 1.280 91 A HN -0.225 nan 8.150 nan 0.000 0.425 92 V N 1.290 121.220 119.914 0.027 0.000 2.417 92 V HA 0.399 4.519 4.120 0.000 0.000 0.291 92 V C -0.423 175.682 176.094 0.018 0.000 1.024 92 V CA -0.322 61.995 62.300 0.027 0.000 0.861 92 V CB 1.242 33.080 31.823 0.024 0.000 0.985 92 V HN 0.642 nan 8.190 nan 0.000 0.436 93 L N 6.775 128.008 121.223 0.017 0.000 2.281 93 L HA 0.559 4.899 4.340 0.000 0.000 0.285 93 L C 0.233 177.109 176.870 0.009 0.000 1.074 93 L CA -0.006 54.839 54.840 0.008 0.000 0.817 93 L CB 0.747 42.808 42.059 0.004 0.000 1.168 93 L HN 0.825 nan 8.230 nan 0.000 0.434 94 Q N 0.000 119.804 119.800 0.006 0.000 2.315 94 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 94 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 94 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481