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_F 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 0.000 176.597 176.600 -0.005 0.000 0.000 3 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 3 E CB 0.000 29.698 29.700 -0.002 0.000 0.000 4 R N 2.208 122.705 120.500 -0.005 0.000 2.641 4 R HA 0.135 4.473 4.340 -0.003 0.000 0.269 4 R C -1.638 174.654 176.300 -0.014 0.000 1.074 4 R CA -1.411 54.684 56.100 -0.007 0.000 1.133 4 R CB 0.188 30.484 30.300 -0.006 0.000 1.029 4 R HN 0.214 nan 8.270 nan 0.000 0.488 5 P HA -0.235 nan 4.420 nan 0.000 0.217 5 P C 1.189 178.461 177.300 -0.048 0.000 1.162 5 P CA 1.300 64.385 63.100 -0.026 0.000 0.901 5 P CB 0.144 31.834 31.700 -0.015 0.000 0.793 6 L N -0.768 120.434 121.223 -0.036 0.000 2.201 6 L HA -0.136 4.202 4.340 -0.003 0.000 0.212 6 L C 1.764 178.605 176.870 -0.048 0.000 1.105 6 L CA 1.919 56.727 54.840 -0.052 0.000 0.775 6 L CB -1.623 40.445 42.059 0.014 0.000 0.913 6 L HN 0.062 nan 8.230 nan 0.000 0.440 7 D N -0.310 120.081 120.400 -0.015 0.000 2.097 7 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 7 D C 2.382 178.689 176.300 0.012 0.000 0.984 7 D CA 0.895 54.906 54.000 0.019 0.000 0.826 7 D CB 0.022 40.829 40.800 0.011 0.000 0.973 7 D HN 0.094 nan 8.370 nan 0.000 0.460 8 V N 1.333 121.230 119.914 -0.028 0.000 2.343 8 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 8 V C 2.519 178.556 176.094 -0.094 0.000 1.051 8 V CA 1.120 63.393 62.300 -0.045 0.000 1.036 8 V CB -0.329 31.468 31.823 -0.042 0.000 0.654 8 V HN 0.187 nan 8.190 nan 0.000 0.451 9 I N -0.472 119.997 120.570 -0.168 0.000 2.252 9 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 9 I C 2.542 178.427 176.117 -0.387 0.000 1.102 9 I CA 1.930 63.040 61.300 -0.316 0.000 1.385 9 I CB -0.560 37.142 38.000 -0.497 0.000 1.064 9 I HN 0.398 nan 8.210 nan 0.000 0.414 10 H N 1.287 120.112 119.070 -0.408 0.000 2.321 10 H HA -0.146 4.408 4.556 -0.004 0.000 0.300 10 H C 2.346 177.645 175.328 -0.050 0.000 1.087 10 H CA 1.742 57.690 56.048 -0.167 0.000 1.319 10 H CB -0.056 29.712 29.762 0.010 0.000 1.379 10 H HN 0.023 nan 8.280 nan 0.000 0.501 11 R N -0.285 120.161 120.500 -0.091 0.000 2.193 11 R HA -0.040 4.298 4.340 -0.003 0.000 0.229 11 R C 1.396 177.627 176.300 -0.115 0.000 1.110 11 R CA 1.186 57.229 56.100 -0.096 0.000 0.988 11 R CB 0.062 30.351 30.300 -0.018 0.000 0.871 11 R HN 0.280 nan 8.270 nan 0.000 0.458 12 S N 0.369 115.996 115.700 -0.121 0.000 2.593 12 S HA 0.141 4.609 4.470 -0.003 0.000 0.217 12 S C 0.393 174.946 174.600 -0.079 0.000 0.966 12 S CA -0.158 57.990 58.200 -0.088 0.000 0.914 12 S CB 0.101 63.254 63.200 -0.078 0.000 0.776 12 S HN 0.196 nan 8.310 nan 0.000 0.523 13 L N 2.568 123.725 121.223 -0.110 0.000 2.499 13 L HA 0.022 4.360 4.340 -0.003 0.000 0.273 13 L C 0.298 177.142 176.870 -0.044 0.000 1.195 13 L CA 0.145 54.950 54.840 -0.059 0.000 0.882 13 L CB 0.062 42.071 42.059 -0.084 0.000 1.133 13 L HN 0.182 nan 8.230 nan 0.000 0.483 14 D N 0.552 120.943 120.400 -0.015 0.000 3.077 14 D HA -0.173 4.465 4.640 -0.003 0.000 0.212 14 D C -0.085 176.210 176.300 -0.009 0.000 1.125 14 D CA 1.216 55.211 54.000 -0.009 0.000 0.970 14 D CB -0.792 39.999 40.800 -0.014 0.000 1.110 14 D HN 0.522 nan 8.370 nan 0.000 0.419 15 K N -0.056 120.337 120.400 -0.012 0.000 2.238 15 K HA 0.480 4.798 4.320 -0.003 0.000 0.239 15 K C -0.427 176.174 176.600 0.001 0.000 0.987 15 K CA -0.863 55.418 56.287 -0.009 0.000 0.857 15 K CB 1.452 33.940 32.500 -0.019 0.000 1.154 15 K HN -0.078 nan 8.250 nan 0.000 0.439 16 D N 1.118 121.521 120.400 0.007 0.000 2.304 16 D HA 0.278 4.916 4.640 -0.003 0.000 0.250 16 D C -1.042 175.268 176.300 0.017 0.000 1.107 16 D CA -0.433 53.577 54.000 0.017 0.000 0.885 16 D CB 0.924 41.736 40.800 0.020 0.000 1.192 16 D HN 0.260 nan 8.370 nan 0.000 0.436 17 V N 1.557 121.488 119.914 0.029 0.000 3.007 17 V HA 0.655 4.773 4.120 -0.003 0.000 0.311 17 V C -1.347 174.779 176.094 0.054 0.000 1.120 17 V CA -1.177 61.141 62.300 0.030 0.000 0.980 17 V CB 1.619 33.454 31.823 0.019 0.000 1.033 17 V HN 0.505 nan 8.190 nan 0.000 0.429 18 L N 3.559 124.813 121.223 0.052 0.000 2.298 18 L HA 0.771 5.109 4.340 -0.003 0.000 0.284 18 L C -0.621 176.299 176.870 0.083 0.000 1.013 18 L CA -0.154 54.730 54.840 0.072 0.000 0.824 18 L CB 1.513 43.603 42.059 0.053 0.000 1.221 18 L HN 0.653 nan 8.230 nan 0.000 0.418 19 V N 7.138 127.131 119.914 0.132 0.000 2.311 19 V HA 0.408 4.526 4.120 -0.003 0.000 0.275 19 V C 0.235 176.428 176.094 0.166 0.000 1.022 19 V CA -0.389 61.999 62.300 0.147 0.000 0.830 19 V CB 1.028 32.966 31.823 0.192 0.000 1.012 19 V HN 0.593 nan 8.190 nan 0.000 0.452 20 I N 6.008 126.638 120.570 0.099 0.000 2.315 20 I HA 0.334 4.502 4.170 -0.003 0.000 0.291 20 I C -0.324 175.815 176.117 0.036 0.000 1.006 20 I CA -0.374 60.965 61.300 0.064 0.000 1.265 20 I CB 1.288 39.302 38.000 0.024 0.000 1.387 20 I HN 0.359 nan 8.210 nan 0.000 0.475 21 L N 6.788 128.004 121.223 -0.011 0.000 2.399 21 L HA 0.299 4.637 4.340 -0.003 0.000 0.265 21 L C 1.482 178.225 176.870 -0.213 0.000 1.089 21 L CA -0.143 54.632 54.840 -0.109 0.000 0.802 21 L CB 0.790 42.735 42.059 -0.190 0.000 1.180 21 L HN 0.449 nan 8.230 nan 0.000 0.454 22 K N 0.676 120.973 120.400 -0.172 0.000 2.442 22 K HA -0.156 4.162 4.320 -0.003 0.000 0.200 22 K C 0.232 176.708 176.600 -0.207 0.000 1.045 22 K CA 1.275 57.471 56.287 -0.151 0.000 0.937 22 K CB -0.160 32.281 32.500 -0.100 0.000 0.757 22 K HN 0.385 nan 8.250 nan 0.000 0.474 23 K N -0.058 120.117 120.400 -0.376 0.000 2.681 23 K HA 0.135 4.453 4.320 -0.003 0.000 0.211 23 K C 0.690 177.087 176.600 -0.338 0.000 1.075 23 K CA 0.207 56.276 56.287 -0.364 0.000 1.141 23 K CB 0.922 33.167 32.500 -0.425 0.000 0.896 23 K HN 0.273 nan 8.250 nan 0.000 0.470 24 G N 1.760 110.413 108.800 -0.245 0.000 2.347 24 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.247 24 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.247 24 G C 0.147 175.013 174.900 -0.057 0.000 1.037 24 G CA 0.593 45.621 45.100 -0.121 0.000 0.622 24 G HN 0.419 nan 8.290 nan 0.000 0.521 25 F N 1.148 121.061 119.950 -0.063 0.000 2.380 25 F HA 0.914 5.441 4.527 0.001 0.000 0.319 25 F C 0.121 175.838 175.800 -0.139 0.000 1.113 25 F CA -1.944 55.986 58.000 -0.117 0.000 1.056 25 F CB 0.712 39.611 39.000 -0.167 0.000 1.289 25 F HN 0.289 nan 8.300 nan 0.000 0.515 26 E N 0.062 120.384 120.200 0.203 0.000 2.433 26 E HA 0.583 4.931 4.350 -0.003 0.000 0.273 26 E C -1.937 174.588 176.600 -0.124 0.000 0.950 26 E CA -0.747 55.710 56.400 0.096 0.000 0.796 26 E CB 2.528 32.275 29.700 0.077 0.000 1.330 26 E HN 0.523 nan 8.360 nan 0.000 0.455 27 F N 0.472 120.509 119.950 0.146 0.000 2.551 27 F HA 0.552 5.074 4.527 -0.008 0.000 0.316 27 F C -0.033 175.814 175.800 0.079 0.000 1.089 27 F CA -0.798 57.263 58.000 0.102 0.000 0.915 27 F CB 2.197 41.242 39.000 0.076 0.000 1.186 27 F HN 0.096 nan 8.300 nan 0.000 0.456 28 R N 1.488 122.153 120.500 0.275 0.000 2.621 28 R HA 0.817 5.155 4.340 -0.003 0.000 0.284 28 R C -0.822 175.568 176.300 0.150 0.000 0.998 28 R CA -0.572 55.628 56.100 0.166 0.000 0.895 28 R CB 2.111 32.476 30.300 0.109 0.000 1.195 28 R HN 0.917 nan 8.270 nan 0.000 0.450 29 G N 2.065 110.928 108.800 0.105 0.000 2.340 29 G HA2 0.154 4.112 3.960 -0.003 0.000 0.299 29 G HA3 0.154 4.112 3.960 -0.003 0.000 0.299 29 G C -1.833 173.099 174.900 0.054 0.000 1.291 29 G CA -0.966 44.183 45.100 0.083 0.000 0.841 29 G HN 0.501 nan 8.290 nan 0.000 0.500 30 R N 0.004 120.530 120.500 0.043 0.000 2.234 30 R HA 0.476 4.814 4.340 -0.003 0.000 0.324 30 R C -0.466 175.849 176.300 0.025 0.000 1.054 30 R CA -0.651 55.466 56.100 0.028 0.000 0.912 30 R CB 0.762 31.076 30.300 0.023 0.000 1.030 30 R HN 0.436 nan 8.270 nan 0.000 0.455 31 L N 7.548 128.784 121.223 0.021 0.000 2.433 31 L HA 0.131 4.469 4.340 -0.003 0.000 0.275 31 L C 0.618 177.509 176.870 0.034 0.000 1.128 31 L CA 0.635 55.491 54.840 0.027 0.000 0.875 31 L CB 0.683 42.752 42.059 0.016 0.000 1.171 31 L HN 0.789 nan 8.230 nan 0.000 0.463 32 I N 1.628 122.222 120.570 0.041 0.000 4.154 32 I HA 0.639 4.807 4.170 -0.003 0.000 0.334 32 I C 0.582 176.732 176.117 0.056 0.000 1.371 32 I CA 0.046 61.368 61.300 0.038 0.000 1.110 32 I CB 0.251 38.263 38.000 0.019 0.000 1.085 32 I HN 0.606 nan 8.210 nan 0.000 0.398 33 G N 1.040 109.897 108.800 0.095 0.000 2.547 33 G HA2 0.559 4.517 3.960 -0.003 0.000 0.291 33 G HA3 0.559 4.517 3.960 -0.003 0.000 0.291 33 G C -1.890 173.127 174.900 0.195 0.000 1.471 33 G CA -0.403 44.752 45.100 0.091 0.000 0.798 33 G HN 0.385 nan 8.290 nan 0.000 0.504 34 Y N -0.949 119.355 120.300 0.007 0.000 2.774 34 Y HA 0.730 5.277 4.550 -0.006 0.000 0.346 34 Y C -1.519 174.385 175.900 0.007 0.000 1.222 34 Y CA -1.035 57.071 58.100 0.009 0.000 1.088 34 Y CB 1.048 39.518 38.460 0.016 0.000 1.354 34 Y HN 0.865 nan 8.280 nan 0.000 0.455 35 D N 0.472 120.917 120.400 0.074 0.000 2.614 35 D HA 0.295 4.933 4.640 -0.003 0.000 0.264 35 D C 0.126 176.456 176.300 0.051 0.000 1.092 35 D CA -0.725 53.240 54.000 -0.057 0.000 1.071 35 D CB 1.233 42.005 40.800 -0.046 0.000 1.443 35 D HN 0.653 nan 8.370 nan 0.000 0.528 36 I N -0.119 120.371 120.570 -0.132 0.000 2.567 36 I HA -0.176 3.992 4.170 -0.003 0.000 0.257 36 I C 1.124 177.130 176.117 -0.185 0.000 1.184 36 I CA 1.418 62.621 61.300 -0.162 0.000 1.451 36 I CB -0.396 37.442 38.000 -0.270 0.000 1.089 36 I HN 0.353 nan 8.210 nan 0.000 0.441 37 H N 0.025 119.131 119.070 0.060 0.000 2.539 37 H HA 0.212 4.769 4.556 0.001 0.000 0.267 37 H C 0.828 176.188 175.328 0.054 0.000 0.982 37 H CA 0.234 56.309 56.048 0.044 0.000 1.146 37 H CB 0.224 30.003 29.762 0.028 0.000 1.382 37 H HN 0.188 nan 8.280 nan 0.000 0.577 38 L N 0.586 121.898 121.223 0.148 0.000 4.351 38 L HA -0.229 4.109 4.340 -0.003 0.000 0.410 38 L C -0.231 176.712 176.870 0.120 0.000 1.150 38 L CA 0.203 55.118 54.840 0.126 0.000 0.961 38 L CB -1.951 40.158 42.059 0.083 0.000 2.130 38 L HN 0.289 nan 8.230 nan 0.000 0.787 39 N N 0.160 118.943 118.700 0.138 0.000 2.530 39 N HA 0.675 5.413 4.740 -0.003 0.000 0.273 39 N C 0.167 175.735 175.510 0.098 0.000 1.173 39 N CA 0.372 53.478 53.050 0.094 0.000 0.967 39 N CB 1.685 40.225 38.487 0.088 0.000 1.109 39 N HN 0.211 nan 8.380 nan 0.000 0.453 40 V N -1.418 118.529 119.914 0.054 0.000 3.040 40 V HA 0.704 4.822 4.120 -0.003 0.000 0.312 40 V C -0.438 175.657 176.094 0.001 0.000 1.115 40 V CA -0.901 61.437 62.300 0.062 0.000 0.998 40 V CB 1.914 33.769 31.823 0.053 0.000 1.042 40 V HN 0.216 nan 8.190 nan 0.000 0.433 41 V N 3.919 123.842 119.914 0.016 0.000 2.444 41 V HA 0.572 4.690 4.120 -0.003 0.000 0.294 41 V C -0.303 175.783 176.094 -0.014 0.000 1.022 41 V CA -0.370 61.917 62.300 -0.022 0.000 0.850 41 V CB 1.278 33.095 31.823 -0.009 0.000 0.992 41 V HN 0.808 nan 8.190 nan 0.000 0.426 42 L N 3.887 125.083 121.223 -0.045 0.000 2.346 42 L HA 0.913 5.251 4.340 -0.003 0.000 0.274 42 L C 0.201 177.070 176.870 -0.001 0.000 1.007 42 L CA -0.679 54.153 54.840 -0.014 0.000 0.818 42 L CB 2.013 44.063 42.059 -0.015 0.000 1.284 42 L HN 0.711 nan 8.230 nan 0.000 0.424 43 A N 0.865 123.699 122.820 0.022 0.000 2.325 43 A HA 0.492 4.810 4.320 -0.003 0.000 0.333 43 A C -0.076 177.539 177.584 0.052 0.000 1.155 43 A CA -0.296 51.761 52.037 0.032 0.000 0.814 43 A CB 0.914 19.929 19.000 0.024 0.000 1.206 43 A HN 0.902 nan 8.150 nan 0.000 0.482 44 D N -0.515 119.923 120.400 0.063 0.000 2.735 44 D HA -0.055 4.583 4.640 -0.003 0.000 0.235 44 D C 0.300 176.659 176.300 0.097 0.000 1.175 44 D CA 1.150 55.192 54.000 0.069 0.000 0.683 44 D CB -0.946 39.881 40.800 0.045 0.000 1.008 44 D HN 1.018 nan 8.370 nan 0.000 0.416 45 A N 1.695 124.609 122.820 0.157 0.000 2.271 45 A HA 0.691 5.009 4.320 -0.003 0.000 0.288 45 A C 0.148 177.899 177.584 0.279 0.000 1.094 45 A CA -0.373 51.799 52.037 0.225 0.000 0.828 45 A CB 0.859 20.005 19.000 0.242 0.000 1.091 45 A HN 0.358 nan 8.150 nan 0.000 0.493 46 E N 0.876 121.250 120.200 0.289 0.000 2.260 46 E HA 0.309 4.657 4.350 -0.003 0.000 0.266 46 E C -1.066 175.682 176.600 0.246 0.000 0.887 46 E CA -0.329 56.199 56.400 0.213 0.000 0.777 46 E CB 1.970 31.730 29.700 0.098 0.000 1.205 46 E HN 0.715 nan 8.360 nan 0.000 0.414 47 M N 4.653 124.376 119.600 0.205 0.000 2.185 47 M HA 0.366 4.844 4.480 -0.003 0.000 0.357 47 M C -1.332 174.876 176.300 -0.153 0.000 1.260 47 M CA 0.017 55.233 55.300 -0.140 0.000 1.124 47 M CB 0.364 32.843 32.600 -0.202 0.000 1.600 47 M HN 0.566 nan 8.290 nan 0.000 0.467 48 I N 4.457 124.916 120.570 -0.186 0.000 2.465 48 I HA 0.348 4.516 4.170 -0.003 0.000 0.291 48 I C -0.775 175.309 176.117 -0.054 0.000 1.014 48 I CA -0.623 60.627 61.300 -0.082 0.000 1.093 48 I CB 2.161 40.148 38.000 -0.022 0.000 1.267 48 I HN 0.663 nan 8.210 nan 0.000 0.431 49 Q N 4.993 124.775 119.800 -0.030 0.000 2.290 49 Q HA 0.249 4.587 4.340 -0.003 0.000 0.269 49 Q C -0.914 175.093 176.000 0.012 0.000 1.016 49 Q CA -0.381 55.431 55.803 0.015 0.000 0.754 49 Q CB 1.200 29.941 28.738 0.004 0.000 1.247 49 Q HN 0.654 nan 8.270 nan 0.000 0.451 50 D N 3.008 123.421 120.400 0.022 0.000 3.077 50 D HA -0.223 4.415 4.640 -0.003 0.000 0.217 50 D C 0.560 176.864 176.300 0.006 0.000 1.162 50 D CA 2.069 56.077 54.000 0.012 0.000 0.943 50 D CB -1.070 39.736 40.800 0.010 0.000 1.122 50 D HN 1.046 nan 8.370 nan 0.000 0.413 51 G N -0.556 108.247 108.800 0.005 0.000 2.168 51 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.197 51 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.197 51 G C -0.138 174.760 174.900 -0.003 0.000 0.997 51 G CA 0.089 45.191 45.100 0.002 0.000 0.658 51 G HN 0.408 nan 8.290 nan 0.000 0.513 52 E N 0.166 120.361 120.200 -0.009 0.000 2.158 52 E HA 0.517 4.865 4.350 -0.003 0.000 0.271 52 E C -0.051 176.533 176.600 -0.027 0.000 0.911 52 E CA -0.882 55.508 56.400 -0.016 0.000 0.767 52 E CB 2.646 32.336 29.700 -0.017 0.000 1.120 52 E HN 0.068 nan 8.360 nan 0.000 0.405 53 V N 4.041 123.940 119.914 -0.026 0.000 2.470 53 V HA -0.017 4.101 4.120 -0.003 0.000 0.276 53 V C 1.079 177.143 176.094 -0.051 0.000 1.040 53 V CA 0.178 62.458 62.300 -0.034 0.000 1.008 53 V CB 0.833 32.641 31.823 -0.024 0.000 0.990 53 V HN 0.681 nan 8.190 nan 0.000 0.477 54 V N 1.927 121.799 119.914 -0.071 0.000 3.645 54 V HA 0.468 4.586 4.120 -0.003 0.000 0.275 54 V C 0.453 176.484 176.094 -0.106 0.000 1.356 54 V CA 0.336 62.588 62.300 -0.080 0.000 1.051 54 V CB -0.378 31.394 31.823 -0.085 0.000 0.828 54 V HN 0.789 nan 8.190 nan 0.000 0.441 55 K N 0.279 120.598 120.400 -0.136 0.000 2.575 55 K HA 0.703 5.021 4.320 -0.003 0.000 0.279 55 K C -1.361 175.016 176.600 -0.372 0.000 0.969 55 K CA -0.833 55.289 56.287 -0.276 0.000 0.868 55 K CB 2.323 34.627 32.500 -0.328 0.000 1.457 55 K HN -0.049 nan 8.250 nan 0.000 0.426 56 R N 1.238 121.410 120.500 -0.546 0.000 2.750 56 R HA 0.516 4.854 4.340 -0.003 0.000 0.281 56 R C -1.360 174.566 176.300 -0.623 0.000 0.972 56 R CA -0.806 55.055 56.100 -0.399 0.000 0.912 56 R CB 1.280 31.478 30.300 -0.170 0.000 1.187 56 R HN 0.613 nan 8.270 nan 0.000 0.464 57 Y N -1.562 118.759 120.300 0.034 0.000 2.492 57 Y HA 0.325 4.875 4.550 -0.001 0.000 0.346 57 Y C 1.348 177.253 175.900 0.008 0.000 0.997 57 Y CA -0.849 57.261 58.100 0.017 0.000 1.025 57 Y CB 2.032 40.497 38.460 0.008 0.000 1.263 57 Y HN 0.756 nan 8.280 nan 0.000 0.454 58 G N 1.691 110.579 108.800 0.146 0.000 2.433 58 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.216 58 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.216 58 G C 0.081 175.029 174.900 0.081 0.000 1.186 58 G CA 0.710 45.859 45.100 0.083 0.000 0.779 58 G HN 0.440 nan 8.290 nan 0.000 0.543 59 K N -1.062 119.385 120.400 0.078 0.000 2.508 59 K HA 0.671 4.989 4.320 -0.003 0.000 0.260 59 K C -1.816 174.762 176.600 -0.036 0.000 0.949 59 K CA -0.703 55.597 56.287 0.021 0.000 0.834 59 K CB 2.983 35.484 32.500 0.002 0.000 1.365 59 K HN 0.120 nan 8.250 nan 0.000 0.437 60 I N 1.214 121.710 120.570 -0.124 0.000 2.680 60 I HA 0.247 4.415 4.170 -0.003 0.000 0.291 60 I C -1.649 174.318 176.117 -0.251 0.000 1.244 60 I CA -0.903 60.231 61.300 -0.277 0.000 1.042 60 I CB 1.835 39.486 38.000 -0.582 0.000 1.277 60 I HN 0.277 nan 8.210 nan 0.000 0.423 61 V N 8.035 127.816 119.914 -0.222 0.000 2.370 61 V HA 0.458 4.576 4.120 -0.003 0.000 0.279 61 V C 0.100 176.071 176.094 -0.205 0.000 1.029 61 V CA -0.292 61.912 62.300 -0.161 0.000 0.870 61 V CB 1.266 33.031 31.823 -0.096 0.000 0.984 61 V HN 0.436 nan 8.190 nan 0.000 0.451 62 I N 5.186 125.645 120.570 -0.184 0.000 2.377 62 I HA 0.482 4.650 4.170 -0.003 0.000 0.293 62 I C 0.464 176.550 176.117 -0.050 0.000 0.987 62 I CA -0.618 60.582 61.300 -0.167 0.000 1.185 62 I CB 1.492 39.373 38.000 -0.197 0.000 1.341 62 I HN 0.470 nan 8.210 nan 0.000 0.455 63 R N 3.609 124.098 120.500 -0.018 0.000 2.389 63 R HA 0.188 4.526 4.340 -0.003 0.000 0.295 63 R C 1.282 177.604 176.300 0.036 0.000 1.075 63 R CA -0.072 56.036 56.100 0.012 0.000 1.005 63 R CB 0.952 31.257 30.300 0.008 0.000 0.987 63 R HN 0.926 nan 8.270 nan 0.000 0.452 64 G N 1.851 110.682 108.800 0.052 0.000 2.470 64 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.220 64 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.220 64 G C 0.949 175.878 174.900 0.048 0.000 1.121 64 G CA 0.597 45.734 45.100 0.062 0.000 0.766 64 G HN 0.669 nan 8.290 nan 0.000 0.553 65 D N 0.461 120.882 120.400 0.034 0.000 2.263 65 D HA -0.067 4.571 4.640 -0.003 0.000 0.208 65 D C 1.900 178.212 176.300 0.020 0.000 0.971 65 D CA 0.807 54.820 54.000 0.021 0.000 0.867 65 D CB 0.002 40.805 40.800 0.005 0.000 0.929 65 D HN 0.257 nan 8.370 nan 0.000 0.492 66 N N -0.473 118.245 118.700 0.029 0.000 2.236 66 N HA 0.033 4.771 4.740 -0.003 0.000 0.196 66 N C -0.481 175.042 175.510 0.022 0.000 1.114 66 N CA -0.010 53.054 53.050 0.024 0.000 0.859 66 N CB 1.318 39.833 38.487 0.046 0.000 0.982 66 N HN 0.049 nan 8.380 nan 0.000 0.493 67 V N 2.311 122.247 119.914 0.036 0.000 2.530 67 V HA 0.029 4.147 4.120 -0.003 0.000 0.282 67 V C 1.411 177.515 176.094 0.016 0.000 1.048 67 V CA -0.162 62.162 62.300 0.040 0.000 0.997 67 V CB 1.629 33.484 31.823 0.053 0.000 0.987 67 V HN 0.079 nan 8.190 nan 0.000 0.477 68 L N 5.392 126.618 121.223 0.005 0.000 2.145 68 L HA 0.605 4.943 4.340 -0.003 0.000 0.201 68 L C 0.770 177.643 176.870 0.005 0.000 1.075 68 L CA 1.764 56.601 54.840 -0.005 0.000 0.773 68 L CB -0.024 42.021 42.059 -0.023 0.000 0.936 68 L HN 0.769 nan 8.230 nan 0.000 0.451 69 A N -1.112 121.717 122.820 0.014 0.000 2.610 69 A HA 0.667 4.985 4.320 -0.003 0.000 0.291 69 A C -1.491 176.109 177.584 0.026 0.000 1.086 69 A CA -0.472 51.574 52.037 0.015 0.000 0.677 69 A CB 0.881 19.886 19.000 0.008 0.000 1.278 69 A HN 0.033 nan 8.150 nan 0.000 0.414 70 I N 0.959 121.539 120.570 0.017 0.000 2.499 70 I HA 0.526 4.694 4.170 -0.003 0.000 0.288 70 I C -0.220 175.901 176.117 0.007 0.000 1.048 70 I CA -0.456 60.855 61.300 0.018 0.000 1.062 70 I CB 2.235 40.238 38.000 0.005 0.000 1.238 70 I HN 0.526 nan 8.210 nan 0.000 0.426 71 S N 7.368 123.076 115.700 0.014 0.000 2.605 71 S HA 0.589 5.057 4.470 -0.003 0.000 0.308 71 S C -2.739 171.865 174.600 0.006 0.000 1.113 71 S CA -1.503 56.702 58.200 0.007 0.000 1.049 71 S CB 1.497 64.704 63.200 0.012 0.000 1.001 71 S HN 0.201 nan 8.310 nan 0.000 0.480 72 P HA 0.173 nan 4.420 nan 0.000 0.276 72 P C 0.292 177.593 177.300 0.001 0.000 1.253 72 P CA -0.138 62.958 63.100 -0.006 0.000 0.766 72 P CB 0.501 32.191 31.700 -0.016 0.000 0.845 73 T N 0.000 114.559 114.554 0.008 0.000 0.000 73 T HA 0.000 4.348 4.350 -0.003 0.000 0.000 73 T CA 0.000 62.106 62.100 0.010 0.000 0.000 73 T CB 0.000 68.877 68.868 0.016 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000