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 1h64_1_N DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T 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 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.590 176.600 -0.016 0.000 0.000 3 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 4 R N 2.517 123.006 120.500 -0.019 0.000 2.560 4 R HA 0.237 4.577 4.340 -0.000 0.000 0.270 4 R C -1.758 174.522 176.300 -0.034 0.000 1.074 4 R CA -1.654 54.432 56.100 -0.024 0.000 1.140 4 R CB 0.269 30.554 30.300 -0.023 0.000 1.073 4 R HN 0.330 nan 8.270 nan 0.000 0.527 5 P HA -0.248 nan 4.420 nan 0.000 0.217 5 P C 1.283 178.533 177.300 -0.083 0.000 1.162 5 P CA 1.362 64.431 63.100 -0.052 0.000 0.901 5 P CB 0.080 31.755 31.700 -0.042 0.000 0.793 6 L N -1.058 120.115 121.223 -0.084 0.000 2.191 6 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 6 L C 1.679 178.479 176.870 -0.117 0.000 1.103 6 L CA 1.651 56.413 54.840 -0.131 0.000 0.769 6 L CB -0.536 41.479 42.059 -0.074 0.000 0.908 6 L HN -0.055 nan 8.230 nan 0.000 0.438 7 D N -0.736 119.628 120.400 -0.060 0.000 2.117 7 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 7 D C 2.284 178.574 176.300 -0.017 0.000 0.982 7 D CA 1.416 55.404 54.000 -0.019 0.000 0.828 7 D CB -0.100 40.691 40.800 -0.014 0.000 0.967 7 D HN 0.233 nan 8.370 nan 0.000 0.464 8 V N 1.870 121.755 119.914 -0.047 0.000 2.407 8 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 8 V C 2.454 178.495 176.094 -0.089 0.000 1.055 8 V CA 0.948 63.217 62.300 -0.051 0.000 1.049 8 V CB -0.233 31.560 31.823 -0.050 0.000 0.662 8 V HN 0.168 nan 8.190 nan 0.000 0.455 9 I N 0.055 120.529 120.570 -0.161 0.000 2.202 9 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 9 I C 2.435 178.368 176.117 -0.307 0.000 1.091 9 I CA 2.128 63.261 61.300 -0.279 0.000 1.368 9 I CB -1.574 36.139 38.000 -0.479 0.000 1.058 9 I HN 0.420 nan 8.210 nan 0.000 0.410 10 H N 1.244 120.087 119.070 -0.378 0.000 2.352 10 H HA -0.196 4.360 4.556 0.001 0.000 0.299 10 H C 2.264 177.583 175.328 -0.014 0.000 1.097 10 H CA 2.023 57.995 56.048 -0.128 0.000 1.311 10 H CB -0.011 29.748 29.762 -0.005 0.000 1.377 10 H HN -0.035 nan 8.280 nan 0.000 0.504 11 R N -0.120 120.364 120.500 -0.027 0.000 2.189 11 R HA 0.048 4.388 4.340 -0.000 0.000 0.223 11 R C 1.863 178.119 176.300 -0.074 0.000 1.092 11 R CA 1.172 57.246 56.100 -0.042 0.000 0.989 11 R CB -0.193 30.112 30.300 0.009 0.000 0.876 11 R HN 0.228 nan 8.270 nan 0.000 0.457 12 S N -0.126 115.525 115.700 -0.083 0.000 2.603 12 S HA 0.169 4.639 4.470 -0.000 0.000 0.220 12 S C 0.284 174.852 174.600 -0.052 0.000 0.967 12 S CA -0.230 57.934 58.200 -0.060 0.000 0.920 12 S CB -0.085 63.081 63.200 -0.057 0.000 0.773 12 S HN 0.189 nan 8.310 nan 0.000 0.529 13 L N 2.348 123.524 121.223 -0.078 0.000 2.543 13 L HA -0.019 4.321 4.340 -0.000 0.000 0.285 13 L C 1.126 177.973 176.870 -0.039 0.000 1.236 13 L CA 0.224 55.035 54.840 -0.048 0.000 0.871 13 L CB 0.035 42.035 42.059 -0.097 0.000 1.121 13 L HN 0.151 nan 8.230 nan 0.000 0.501 14 D N 0.432 120.823 120.400 -0.016 0.000 3.077 14 D HA -0.191 4.449 4.640 -0.000 0.000 0.217 14 D C -0.131 176.165 176.300 -0.006 0.000 1.162 14 D CA 1.401 55.395 54.000 -0.010 0.000 0.943 14 D CB -0.239 40.552 40.800 -0.015 0.000 1.122 14 D HN 0.570 nan 8.370 nan 0.000 0.413 15 K N -0.080 120.315 120.400 -0.007 0.000 2.295 15 K HA 0.464 4.784 4.320 -0.000 0.000 0.239 15 K C -0.607 175.996 176.600 0.005 0.000 0.991 15 K CA -0.917 55.368 56.287 -0.003 0.000 0.845 15 K CB 1.147 33.641 32.500 -0.011 0.000 1.197 15 K HN -0.047 nan 8.250 nan 0.000 0.441 16 D N 1.208 121.613 120.400 0.009 0.000 2.350 16 D HA 0.259 4.899 4.640 -0.000 0.000 0.249 16 D C -1.088 175.221 176.300 0.016 0.000 1.119 16 D CA -0.229 53.782 54.000 0.018 0.000 0.886 16 D CB 0.831 41.643 40.800 0.020 0.000 1.195 16 D HN 0.276 nan 8.370 nan 0.000 0.437 17 V N 1.456 121.385 119.914 0.024 0.000 3.049 17 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 17 V C -1.304 174.812 176.094 0.037 0.000 1.148 17 V CA -1.207 61.105 62.300 0.020 0.000 0.990 17 V CB 1.596 33.424 31.823 0.010 0.000 1.039 17 V HN 0.464 nan 8.190 nan 0.000 0.430 18 L N 3.620 124.861 121.223 0.031 0.000 2.287 18 L HA 0.787 5.127 4.340 -0.000 0.000 0.287 18 L C -0.588 176.304 176.870 0.038 0.000 1.022 18 L CA -0.109 54.756 54.840 0.042 0.000 0.814 18 L CB 1.545 43.619 42.059 0.026 0.000 1.217 18 L HN 0.651 nan 8.230 nan 0.000 0.420 19 V N 7.204 127.159 119.914 0.070 0.000 2.313 19 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 19 V C 0.252 176.373 176.094 0.046 0.000 1.017 19 V CA -0.402 61.930 62.300 0.054 0.000 0.823 19 V CB 1.001 32.862 31.823 0.063 0.000 1.010 19 V HN 0.607 nan 8.190 nan 0.000 0.443 20 I N 5.910 126.476 120.570 -0.007 0.000 2.352 20 I HA 0.266 4.435 4.170 -0.000 0.000 0.290 20 I C -0.369 175.692 176.117 -0.094 0.000 1.036 20 I CA -0.294 60.976 61.300 -0.051 0.000 1.336 20 I CB 1.104 39.082 38.000 -0.036 0.000 1.407 20 I HN 0.336 nan 8.210 nan 0.000 0.497 21 L N 7.067 128.167 121.223 -0.205 0.000 2.325 21 L HA 0.247 4.587 4.340 -0.000 0.000 0.279 21 L C 0.690 177.452 176.870 -0.179 0.000 1.054 21 L CA -0.476 54.213 54.840 -0.252 0.000 0.804 21 L CB 1.313 43.046 42.059 -0.544 0.000 1.200 21 L HN 0.503 nan 8.230 nan 0.000 0.436 22 K N 2.376 122.721 120.400 -0.092 0.000 2.978 22 K HA 0.089 4.409 4.320 -0.000 0.000 0.261 22 K C 0.074 176.679 176.600 0.008 0.000 1.181 22 K CA 0.470 56.738 56.287 -0.031 0.000 1.164 22 K CB -0.117 32.377 32.500 -0.011 0.000 1.331 22 K HN 0.459 nan 8.250 nan 0.000 0.266 23 K N -0.456 119.955 120.400 0.019 0.000 2.705 23 K HA 0.086 4.406 4.320 -0.000 0.000 0.197 23 K C 0.866 177.573 176.600 0.178 0.000 1.624 23 K CA 0.583 56.957 56.287 0.145 0.000 1.197 23 K CB 1.583 34.293 32.500 0.350 0.000 1.603 23 K HN 0.514 nan 8.250 nan 0.000 0.597 24 G N 1.759 110.642 108.800 0.139 0.000 2.624 24 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.190 24 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.190 24 G C -0.082 174.925 174.900 0.180 0.000 1.008 24 G CA -0.030 45.153 45.100 0.139 0.000 0.731 24 G HN 0.155 nan 8.290 nan 0.000 0.478 25 F N 1.930 121.863 119.950 -0.029 0.000 2.509 25 F HA 0.933 5.460 4.527 0.000 0.000 0.334 25 F C -0.064 175.691 175.800 -0.075 0.000 1.060 25 F CA -1.423 56.533 58.000 -0.074 0.000 0.997 25 F CB 0.983 39.909 39.000 -0.123 0.000 1.271 25 F HN 0.375 nan 8.300 nan 0.000 0.488 26 E N 0.159 120.290 120.200 -0.114 0.000 2.445 26 E HA 0.649 4.999 4.350 -0.000 0.000 0.273 26 E C -2.123 174.343 176.600 -0.224 0.000 0.961 26 E CA -0.913 55.391 56.400 -0.160 0.000 0.807 26 E CB 2.447 32.123 29.700 -0.041 0.000 1.362 26 E HN 0.527 nan 8.360 nan 0.000 0.453 27 F N -0.095 119.859 119.950 0.007 0.000 2.540 27 F HA 0.531 5.058 4.527 0.001 0.000 0.317 27 F C -0.066 175.758 175.800 0.039 0.000 1.104 27 F CA -0.759 57.275 58.000 0.056 0.000 0.913 27 F CB 2.350 41.366 39.000 0.026 0.000 1.170 27 F HN 0.184 nan 8.300 nan 0.000 0.450 28 R N 1.766 122.405 120.500 0.231 0.000 2.561 28 R HA 0.840 5.180 4.340 -0.000 0.000 0.297 28 R C -0.431 175.957 176.300 0.146 0.000 0.969 28 R CA -1.076 55.109 56.100 0.143 0.000 0.879 28 R CB 2.232 32.586 30.300 0.090 0.000 1.178 28 R HN 0.903 nan 8.270 nan 0.000 0.445 29 G N 1.221 110.085 108.800 0.106 0.000 2.340 29 G HA2 0.183 4.143 3.960 -0.000 0.000 0.299 29 G HA3 0.183 4.143 3.960 -0.000 0.000 0.299 29 G C -1.750 173.185 174.900 0.059 0.000 1.291 29 G CA -0.973 44.182 45.100 0.092 0.000 0.841 29 G HN 0.410 nan 8.290 nan 0.000 0.500 30 R N 0.000 120.530 120.500 0.050 0.000 2.221 30 R HA 0.484 4.823 4.340 -0.000 0.000 0.327 30 R C -0.426 175.891 176.300 0.028 0.000 1.033 30 R CA -0.665 55.454 56.100 0.033 0.000 0.887 30 R CB 0.789 31.105 30.300 0.028 0.000 1.057 30 R HN 0.443 nan 8.270 nan 0.000 0.455 31 L N 7.554 128.791 121.223 0.023 0.000 2.433 31 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 31 L C 0.542 177.430 176.870 0.031 0.000 1.128 31 L CA 0.678 55.536 54.840 0.029 0.000 0.875 31 L CB 0.607 42.682 42.059 0.027 0.000 1.171 31 L HN 0.790 nan 8.230 nan 0.000 0.463 32 I N 1.746 122.334 120.570 0.030 0.000 4.154 32 I HA 0.658 4.828 4.170 -0.000 0.000 0.334 32 I C 0.573 176.695 176.117 0.009 0.000 1.371 32 I CA 0.012 61.322 61.300 0.016 0.000 1.110 32 I CB 0.189 38.192 38.000 0.005 0.000 1.085 32 I HN 0.610 nan 8.210 nan 0.000 0.398 33 G N 1.038 109.861 108.800 0.038 0.000 2.489 33 G HA2 0.541 4.501 3.960 -0.000 0.000 0.291 33 G HA3 0.541 4.501 3.960 -0.000 0.000 0.291 33 G C -1.873 173.073 174.900 0.076 0.000 1.487 33 G CA -0.350 44.737 45.100 -0.021 0.000 0.795 33 G HN 0.362 nan 8.290 nan 0.000 0.513 34 Y N -1.031 119.260 120.300 -0.015 0.000 2.814 34 Y HA 0.765 5.314 4.550 -0.001 0.000 0.348 34 Y C -1.466 174.422 175.900 -0.020 0.000 1.245 34 Y CA -0.985 57.104 58.100 -0.018 0.000 1.086 34 Y CB 0.938 39.392 38.460 -0.011 0.000 1.373 34 Y HN 0.908 nan 8.280 nan 0.000 0.451 35 D N -0.007 120.506 120.400 0.189 0.000 2.636 35 D HA 0.279 4.919 4.640 -0.000 0.000 0.275 35 D C 0.188 176.541 176.300 0.089 0.000 1.130 35 D CA -0.690 53.337 54.000 0.045 0.000 1.031 35 D CB 1.109 41.885 40.800 -0.039 0.000 1.451 35 D HN 0.869 nan 8.370 nan 0.000 0.505 36 I N -0.325 120.165 120.570 -0.133 0.000 2.700 36 I HA -0.200 3.970 4.170 -0.000 0.000 0.261 36 I C 0.569 176.551 176.117 -0.225 0.000 1.219 36 I CA 0.957 62.140 61.300 -0.195 0.000 1.463 36 I CB -0.036 37.793 38.000 -0.285 0.000 1.092 36 I HN 0.317 nan 8.210 nan 0.000 0.452 37 H N 1.167 120.267 119.070 0.050 0.000 2.539 37 H HA 0.243 4.798 4.556 -0.002 0.000 0.269 37 H C 1.070 176.413 175.328 0.025 0.000 0.980 37 H CA 0.132 56.196 56.048 0.027 0.000 1.152 37 H CB 0.211 29.982 29.762 0.015 0.000 1.407 37 H HN 0.314 nan 8.280 nan 0.000 0.564 38 L N 0.556 121.838 121.223 0.099 0.000 4.089 38 L HA -0.227 4.113 4.340 -0.000 0.000 0.408 38 L C -0.491 176.419 176.870 0.067 0.000 1.184 38 L CA 0.068 54.950 54.840 0.070 0.000 0.947 38 L CB -1.523 40.554 42.059 0.030 0.000 2.066 38 L HN 0.304 nan 8.230 nan 0.000 0.851 39 N N 0.890 119.644 118.700 0.090 0.000 2.520 39 N HA 0.544 5.284 4.740 -0.000 0.000 0.273 39 N C 0.139 175.681 175.510 0.052 0.000 1.155 39 N CA 0.121 53.200 53.050 0.048 0.000 0.967 39 N CB 1.913 40.432 38.487 0.054 0.000 1.092 39 N HN 0.214 nan 8.380 nan 0.000 0.457 40 V N -1.010 118.908 119.914 0.006 0.000 3.074 40 V HA 0.738 4.858 4.120 -0.000 0.000 0.314 40 V C -0.281 175.796 176.094 -0.028 0.000 1.117 40 V CA -0.853 61.462 62.300 0.024 0.000 1.014 40 V CB 1.925 33.756 31.823 0.013 0.000 1.057 40 V HN 0.217 nan 8.190 nan 0.000 0.438 41 V N 3.156 123.066 119.914 -0.007 0.000 2.487 41 V HA 0.580 4.700 4.120 -0.000 0.000 0.298 41 V C -0.312 175.770 176.094 -0.019 0.000 1.028 41 V CA -0.371 61.909 62.300 -0.033 0.000 0.860 41 V CB 1.351 33.159 31.823 -0.024 0.000 0.991 41 V HN 0.814 nan 8.190 nan 0.000 0.427 42 L N 3.482 124.684 121.223 -0.035 0.000 2.342 42 L HA 0.934 5.274 4.340 -0.000 0.000 0.271 42 L C 0.114 176.997 176.870 0.022 0.000 1.008 42 L CA -0.741 54.099 54.840 0.000 0.000 0.818 42 L CB 2.110 44.173 42.059 0.008 0.000 1.296 42 L HN 0.725 nan 8.230 nan 0.000 0.427 43 A N 0.471 123.315 122.820 0.040 0.000 2.337 43 A HA 0.524 4.844 4.320 -0.000 0.000 0.329 43 A C -0.579 177.047 177.584 0.071 0.000 1.146 43 A CA -0.456 51.611 52.037 0.049 0.000 0.800 43 A CB 0.645 19.665 19.000 0.033 0.000 1.220 43 A HN 0.879 nan 8.150 nan 0.000 0.472 44 D N -0.150 120.299 120.400 0.083 0.000 2.890 44 D HA -0.149 4.491 4.640 -0.000 0.000 0.226 44 D C 0.322 176.693 176.300 0.118 0.000 1.207 44 D CA 1.498 55.551 54.000 0.089 0.000 0.764 44 D CB -1.101 39.734 40.800 0.058 0.000 0.948 44 D HN 0.967 nan 8.370 nan 0.000 0.404 45 A N 1.129 124.061 122.820 0.188 0.000 2.281 45 A HA 0.636 4.956 4.320 -0.000 0.000 0.329 45 A C 0.255 178.023 177.584 0.305 0.000 1.122 45 A CA -0.521 51.668 52.037 0.254 0.000 0.850 45 A CB 1.422 20.605 19.000 0.304 0.000 1.207 45 A HN 0.181 nan 8.150 nan 0.000 0.495 46 E N 0.830 121.201 120.200 0.285 0.000 2.241 46 E HA 0.317 4.667 4.350 -0.000 0.000 0.263 46 E C -1.018 175.706 176.600 0.207 0.000 0.882 46 E CA -0.331 56.190 56.400 0.201 0.000 0.769 46 E CB 2.053 31.809 29.700 0.093 0.000 1.185 46 E HN 0.709 nan 8.360 nan 0.000 0.415 47 M N 4.913 124.623 119.600 0.182 0.000 2.162 47 M HA 0.351 4.831 4.480 -0.000 0.000 0.356 47 M C -1.324 174.923 176.300 -0.089 0.000 1.303 47 M CA -0.059 55.172 55.300 -0.115 0.000 1.116 47 M CB 0.306 32.898 32.600 -0.014 0.000 1.632 47 M HN 0.536 nan 8.290 nan 0.000 0.469 48 I N 5.481 125.986 120.570 -0.109 0.000 2.389 48 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 48 I C -0.716 175.414 176.117 0.022 0.000 0.999 48 I CA -0.626 60.656 61.300 -0.029 0.000 1.129 48 I CB 1.813 39.808 38.000 -0.009 0.000 1.288 48 I HN 0.659 nan 8.210 nan 0.000 0.444 49 Q N 5.357 125.158 119.800 0.001 0.000 2.330 49 Q HA 0.259 4.599 4.340 -0.000 0.000 0.269 49 Q C -1.107 174.896 176.000 0.005 0.000 1.022 49 Q CA -0.816 54.996 55.803 0.014 0.000 0.796 49 Q CB 2.232 30.923 28.738 -0.078 0.000 1.271 49 Q HN 0.535 nan 8.270 nan 0.000 0.450 50 D N 1.918 122.333 120.400 0.024 0.000 2.697 50 D HA -0.169 4.471 4.640 -0.000 0.000 0.238 50 D C 0.506 176.810 176.300 0.006 0.000 1.152 50 D CA 1.444 55.451 54.000 0.013 0.000 0.666 50 D CB -0.866 39.934 40.800 0.000 0.000 1.037 50 D HN 1.149 nan 8.370 nan 0.000 0.423 51 G N 0.896 109.702 108.800 0.011 0.000 2.390 51 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.299 51 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.299 51 G C -0.054 174.846 174.900 -0.000 0.000 1.002 51 G CA 1.036 46.140 45.100 0.006 0.000 0.979 51 G HN 0.573 nan 8.290 nan 0.000 0.513 52 E N -1.194 119.003 120.200 -0.005 0.000 2.307 52 E HA 0.353 4.703 4.350 -0.000 0.000 0.280 52 E C 0.003 176.592 176.600 -0.019 0.000 0.900 52 E CA -1.063 55.330 56.400 -0.012 0.000 0.790 52 E CB 2.308 31.999 29.700 -0.016 0.000 1.261 52 E HN 0.109 nan 8.360 nan 0.000 0.405 53 V N 3.193 123.097 119.914 -0.017 0.000 2.617 53 V HA -0.042 4.078 4.120 -0.000 0.000 0.304 53 V C 1.203 177.275 176.094 -0.037 0.000 1.040 53 V CA 0.571 62.858 62.300 -0.022 0.000 1.149 53 V CB 0.741 32.554 31.823 -0.017 0.000 0.914 53 V HN 0.708 nan 8.190 nan 0.000 0.487 54 V N 1.318 121.202 119.914 -0.049 0.000 3.539 54 V HA 0.483 4.602 4.120 -0.000 0.000 0.262 54 V C 0.422 176.467 176.094 -0.082 0.000 1.381 54 V CA 0.298 62.561 62.300 -0.062 0.000 1.060 54 V CB -0.039 31.741 31.823 -0.071 0.000 0.842 54 V HN 0.786 nan 8.190 nan 0.000 0.445 55 K N 0.122 120.457 120.400 -0.108 0.000 2.556 55 K HA 0.732 5.052 4.320 -0.000 0.000 0.274 55 K C -1.301 175.088 176.600 -0.352 0.000 0.966 55 K CA -0.650 55.490 56.287 -0.245 0.000 0.865 55 K CB 2.706 35.041 32.500 -0.276 0.000 1.444 55 K HN 0.146 nan 8.250 nan 0.000 0.433 56 R N 1.235 121.428 120.500 -0.512 0.000 2.686 56 R HA 0.496 4.836 4.340 -0.000 0.000 0.283 56 R C -1.382 174.576 176.300 -0.570 0.000 0.978 56 R CA -0.918 54.959 56.100 -0.371 0.000 0.897 56 R CB 1.454 31.665 30.300 -0.147 0.000 1.192 56 R HN 0.492 nan 8.270 nan 0.000 0.457 57 Y N -1.060 119.290 120.300 0.083 0.000 2.442 57 Y HA 0.328 4.878 4.550 0.001 0.000 0.344 57 Y C 1.220 177.152 175.900 0.053 0.000 0.976 57 Y CA -0.980 57.163 58.100 0.072 0.000 1.040 57 Y CB 2.051 40.567 38.460 0.094 0.000 1.228 57 Y HN 0.849 nan 8.280 nan 0.000 0.451 58 G N 1.239 110.143 108.800 0.173 0.000 2.484 58 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.218 58 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.218 58 G C 0.101 175.064 174.900 0.106 0.000 1.130 58 G CA 0.480 45.645 45.100 0.108 0.000 0.784 58 G HN 0.452 nan 8.290 nan 0.000 0.543 59 K N -0.987 119.492 120.400 0.131 0.000 2.583 59 K HA 0.535 4.855 4.320 -0.000 0.000 0.260 59 K C -2.337 174.283 176.600 0.032 0.000 0.931 59 K CA -0.745 55.584 56.287 0.070 0.000 0.849 59 K CB 1.742 34.265 32.500 0.039 0.000 1.347 59 K HN 0.006 nan 8.250 nan 0.000 0.425 60 I N 3.488 124.029 120.570 -0.048 0.000 2.722 60 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 60 I C -1.545 174.460 176.117 -0.187 0.000 1.267 60 I CA -0.905 60.291 61.300 -0.174 0.000 1.036 60 I CB 2.068 39.837 38.000 -0.385 0.000 1.281 60 I HN 0.345 nan 8.210 nan 0.000 0.423 61 V N 7.977 127.784 119.914 -0.179 0.000 2.370 61 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 61 V C 0.046 176.012 176.094 -0.214 0.000 1.029 61 V CA -0.280 61.930 62.300 -0.150 0.000 0.870 61 V CB 1.310 33.078 31.823 -0.092 0.000 0.984 61 V HN 0.411 nan 8.190 nan 0.000 0.451 62 I N 5.474 125.906 120.570 -0.231 0.000 2.362 62 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 62 I C 0.508 176.541 176.117 -0.140 0.000 0.994 62 I CA -0.600 60.537 61.300 -0.271 0.000 1.158 62 I CB 1.329 39.091 38.000 -0.396 0.000 1.315 62 I HN 0.473 nan 8.210 nan 0.000 0.451 63 R N 3.734 124.173 120.500 -0.102 0.000 2.442 63 R HA 0.136 4.476 4.340 -0.000 0.000 0.291 63 R C 1.339 177.617 176.300 -0.036 0.000 1.069 63 R CA 0.049 56.120 56.100 -0.048 0.000 1.022 63 R CB 0.737 31.017 30.300 -0.034 0.000 0.976 63 R HN 0.920 nan 8.270 nan 0.000 0.443 64 G N 1.866 110.663 108.800 -0.004 0.000 2.443 64 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 64 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 64 G C 0.973 175.873 174.900 0.000 0.000 1.131 64 G CA 0.542 45.644 45.100 0.004 0.000 0.775 64 G HN 0.665 nan 8.290 nan 0.000 0.547 65 D N 0.757 121.157 120.400 -0.001 0.000 2.228 65 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 65 D C 1.874 178.171 176.300 -0.006 0.000 0.988 65 D CA 0.905 54.902 54.000 -0.004 0.000 0.864 65 D CB -0.025 40.768 40.800 -0.011 0.000 0.928 65 D HN 0.284 nan 8.370 nan 0.000 0.469 66 N N -0.521 118.173 118.700 -0.011 0.000 2.236 66 N HA 0.028 4.768 4.740 -0.000 0.000 0.196 66 N C -0.458 175.034 175.510 -0.031 0.000 1.114 66 N CA -0.026 53.018 53.050 -0.011 0.000 0.859 66 N CB 1.316 39.804 38.487 0.002 0.000 0.982 66 N HN 0.052 nan 8.380 nan 0.000 0.493 67 V N 2.237 122.133 119.914 -0.030 0.000 2.530 67 V HA 0.035 4.155 4.120 -0.000 0.000 0.282 67 V C 1.397 177.474 176.094 -0.030 0.000 1.048 67 V CA -0.191 62.087 62.300 -0.037 0.000 0.997 67 V CB 1.679 33.483 31.823 -0.031 0.000 0.987 67 V HN 0.079 nan 8.190 nan 0.000 0.477 68 L N 5.294 126.495 121.223 -0.036 0.000 2.168 68 L HA 0.627 4.967 4.340 -0.000 0.000 0.203 68 L C 0.743 177.600 176.870 -0.022 0.000 1.078 68 L CA 1.746 56.570 54.840 -0.027 0.000 0.780 68 L CB 0.002 42.041 42.059 -0.032 0.000 0.939 68 L HN 0.778 nan 8.230 nan 0.000 0.451 69 A N -1.095 121.711 122.820 -0.024 0.000 2.601 69 A HA 0.654 4.974 4.320 -0.000 0.000 0.291 69 A C -1.509 176.064 177.584 -0.019 0.000 1.075 69 A CA -0.483 51.541 52.037 -0.020 0.000 0.671 69 A CB 0.782 19.772 19.000 -0.017 0.000 1.277 69 A HN 0.027 nan 8.150 nan 0.000 0.417 70 I N 0.918 121.476 120.570 -0.020 0.000 2.569 70 I HA 0.582 4.752 4.170 -0.000 0.000 0.290 70 I C -0.250 175.856 176.117 -0.018 0.000 1.088 70 I CA -0.516 60.774 61.300 -0.018 0.000 1.047 70 I CB 2.256 40.239 38.000 -0.028 0.000 1.237 70 I HN 0.580 nan 8.210 nan 0.000 0.421 71 S N 6.985 122.679 115.700 -0.010 0.000 2.557 71 S HA 0.637 5.106 4.470 -0.000 0.000 0.291 71 S C -2.825 171.771 174.600 -0.006 0.000 1.116 71 S CA -1.400 56.794 58.200 -0.010 0.000 0.992 71 S CB 1.956 65.153 63.200 -0.005 0.000 1.028 71 S HN 0.200 nan 8.310 nan 0.000 0.484 72 P HA 0.242 nan 4.420 nan 0.000 0.276 72 P C 0.013 177.312 177.300 -0.002 0.000 1.230 72 P CA -0.083 63.011 63.100 -0.008 0.000 0.776 72 P CB 0.540 32.231 31.700 -0.014 0.000 0.888 73 T N 0.000 114.556 114.554 0.003 0.000 0.000 73 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 73 T CA 0.000 62.103 62.100 0.006 0.000 0.000 73 T CB 0.000 68.874 68.868 0.009 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000