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 2nwg_1_A DATA FIRST_RESID 0 DATA SEQUENCE MKPVSLSYRc PcRFFESHIA RANVKHLKIL NTPNcALQIV ARLKNNNRQV DATA SEQUENCE cIDPKLKWIQ EYLEKALN 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.602 32.600 0.004 0.000 1.302 1 K N 2.750 123.149 120.400 -0.000 0.000 2.511 1 K HA 0.231 4.531 4.320 -0.033 0.000 0.280 1 K C -2.082 174.509 176.600 -0.014 0.000 1.008 1 K CA -0.763 55.521 56.287 -0.005 0.000 1.050 1 K CB 0.370 32.868 32.500 -0.004 0.000 0.889 1 K HN 0.429 nan 8.250 nan 0.000 0.484 2 P HA -0.081 nan 4.420 nan 0.000 0.267 2 P C 0.847 178.123 177.300 -0.040 0.000 1.200 2 P CA -0.185 62.901 63.100 -0.024 0.000 0.772 2 P CB 0.680 32.367 31.700 -0.022 0.000 0.855 3 V N 1.944 121.834 119.914 -0.040 0.000 2.278 3 V HA -0.304 3.796 4.120 -0.033 0.000 0.251 3 V C 2.667 178.711 176.094 -0.084 0.000 1.062 3 V CA 2.825 65.093 62.300 -0.055 0.000 1.038 3 V CB -2.085 29.713 31.823 -0.041 0.000 0.646 3 V HN 0.761 nan 8.190 nan 0.000 0.447 4 S N -0.229 115.427 115.700 -0.074 0.000 2.440 4 S HA -0.124 4.326 4.470 -0.033 0.000 0.238 4 S C 1.715 176.235 174.600 -0.134 0.000 1.010 4 S CA 1.435 59.581 58.200 -0.090 0.000 0.972 4 S CB -0.303 62.861 63.200 -0.060 0.000 0.774 4 S HN 0.374 nan 8.310 nan 0.000 0.501 5 L N 0.906 122.056 121.223 -0.122 0.000 2.515 5 L HA 0.431 4.751 4.340 -0.033 0.000 0.223 5 L C 1.200 177.959 176.870 -0.186 0.000 1.079 5 L CA 0.303 55.063 54.840 -0.133 0.000 0.857 5 L CB -0.391 41.633 42.059 -0.058 0.000 1.050 5 L HN 0.364 nan 8.230 nan 0.000 0.476 6 S N -1.255 114.352 115.700 -0.156 0.000 2.531 6 S HA 0.065 4.515 4.470 -0.033 0.000 0.279 6 S C 0.581 175.067 174.600 -0.189 0.000 1.305 6 S CA -0.063 58.072 58.200 -0.107 0.000 1.058 6 S CB 0.301 63.465 63.200 -0.059 0.000 0.899 6 S HN 0.281 nan 8.310 nan 0.000 0.493 7 Y N 2.526 122.818 120.300 -0.014 0.000 2.458 7 Y HA 0.329 4.859 4.550 -0.033 0.000 0.256 7 Y C 1.175 177.062 175.900 -0.022 0.000 1.159 7 Y CA -0.371 57.719 58.100 -0.015 0.000 1.261 7 Y CB 0.417 38.869 38.460 -0.013 0.000 1.119 7 Y HN 0.482 nan 8.280 nan 0.000 0.524 8 R N 0.225 120.780 120.500 0.091 0.000 2.340 8 R HA 0.237 4.557 4.340 -0.033 0.000 0.300 8 R C -0.548 175.756 176.300 0.006 0.000 1.069 8 R CA -0.172 55.950 56.100 0.037 0.000 0.984 8 R CB 0.164 30.466 30.300 0.004 0.000 1.003 8 R HN 0.155 nan 8.270 nan 0.000 0.459 9 c N 7.562 126.161 118.600 -0.002 0.000 2.465 9 c HA -0.005 4.545 4.570 -0.033 0.000 0.402 9 c C -0.687 173.379 174.090 -0.039 0.000 1.448 9 c CA -0.990 55.329 56.329 -0.018 0.000 1.589 9 c CB 0.300 42.797 42.510 -0.023 0.000 2.535 9 c HN 0.752 nan 8.230 nan 0.000 0.600 10 P HA -0.048 nan 4.420 nan 0.000 0.217 10 P C 0.158 177.431 177.300 -0.045 0.000 1.150 10 P CA 1.138 64.219 63.100 -0.031 0.000 0.832 10 P CB -0.031 31.660 31.700 -0.015 0.000 0.787 11 c N 1.003 119.577 118.600 -0.044 0.000 2.225 11 c HA 0.312 4.862 4.570 -0.033 0.000 0.328 11 c C 1.837 175.849 174.090 -0.129 0.000 1.187 11 c CA -0.460 55.840 56.329 -0.049 0.000 1.665 11 c CB -0.488 42.025 42.510 0.005 0.000 2.253 11 c HN 0.151 nan 8.230 nan 0.000 0.497 12 R N 1.332 121.658 120.500 -0.290 0.000 2.127 12 R HA 0.244 4.564 4.340 -0.033 0.000 0.217 12 R C -0.415 175.461 176.300 -0.707 0.000 1.074 12 R CA 1.076 56.795 56.100 -0.635 0.000 0.991 12 R CB 0.074 29.707 30.300 -1.111 0.000 0.895 12 R HN 0.600 nan 8.270 nan 0.000 0.450 13 F N -1.041 118.914 119.950 0.008 0.000 2.626 13 F HA 0.402 4.907 4.527 -0.036 0.000 0.311 13 F C -0.501 175.307 175.800 0.013 0.000 1.088 13 F CA -2.214 55.751 58.000 -0.059 0.000 0.949 13 F CB 1.183 40.107 39.000 -0.127 0.000 1.322 13 F HN -0.195 nan 8.300 nan 0.000 0.461 14 F N -1.047 119.000 119.950 0.161 0.000 2.575 14 F HA 0.848 5.353 4.527 -0.038 0.000 0.330 14 F C -0.603 175.219 175.800 0.038 0.000 1.056 14 F CA -0.839 57.199 58.000 0.063 0.000 0.964 14 F CB 1.267 40.274 39.000 0.012 0.000 1.258 14 F HN 0.277 nan 8.300 nan 0.000 0.484 15 E N 0.443 120.784 120.200 0.234 0.000 2.212 15 E HA 0.315 4.645 4.350 -0.033 0.000 0.268 15 E C -0.818 175.882 176.600 0.168 0.000 0.902 15 E CA -0.513 55.952 56.400 0.108 0.000 0.779 15 E CB 2.078 31.823 29.700 0.076 0.000 1.172 15 E HN 0.786 nan 8.360 nan 0.000 0.409 16 S N 0.723 116.421 115.700 -0.004 0.000 2.578 16 S HA 0.111 4.561 4.470 -0.033 0.000 0.231 16 S C 0.050 174.514 174.600 -0.227 0.000 0.994 16 S CA -0.098 58.035 58.200 -0.112 0.000 0.956 16 S CB 0.032 63.109 63.200 -0.205 0.000 0.870 16 S HN 0.367 nan 8.310 nan 0.000 0.494 17 H N 0.214 119.356 119.070 0.120 0.000 2.534 17 H HA 0.381 4.914 4.556 -0.038 0.000 0.250 17 H C -1.101 174.299 175.328 0.120 0.000 1.256 17 H CA -0.430 55.684 56.048 0.109 0.000 1.000 17 H CB 0.216 30.020 29.762 0.071 0.000 1.801 17 H HN 0.155 nan 8.280 nan 0.000 0.569 18 I N 1.893 122.616 120.570 0.255 0.000 2.304 18 I HA 0.283 4.433 4.170 -0.033 0.000 0.291 18 I C 0.480 176.779 176.117 0.303 0.000 1.018 18 I CA -0.263 61.181 61.300 0.240 0.000 1.260 18 I CB 1.081 39.218 38.000 0.229 0.000 1.390 18 I HN 0.307 nan 8.210 nan 0.000 0.475 19 A N 6.450 129.325 122.820 0.092 0.000 2.388 19 A HA 0.300 4.600 4.320 -0.033 0.000 0.257 19 A C 1.631 178.933 177.584 -0.471 0.000 1.095 19 A CA -0.337 51.634 52.037 -0.110 0.000 0.791 19 A CB 0.378 19.315 19.000 -0.104 0.000 1.029 19 A HN 0.816 nan 8.150 nan 0.000 0.489 20 R N 1.829 121.625 120.500 -1.174 0.000 2.113 20 R HA -0.242 4.078 4.340 -0.033 0.000 0.244 20 R C 2.013 177.918 176.300 -0.660 0.000 1.142 20 R CA 2.124 57.296 56.100 -1.547 0.000 0.953 20 R CB -0.717 28.682 30.300 -1.501 0.000 0.860 20 R HN 0.876 nan 8.270 nan 0.000 0.438 21 A N 0.609 123.188 122.820 -0.401 0.000 2.024 21 A HA -0.173 4.127 4.320 -0.033 0.000 0.220 21 A C 1.734 179.222 177.584 -0.159 0.000 1.164 21 A CA 1.678 53.589 52.037 -0.212 0.000 0.643 21 A CB -0.496 18.417 19.000 -0.145 0.000 0.806 21 A HN 0.429 nan 8.150 nan 0.000 0.451 22 N N -0.573 118.027 118.700 -0.167 0.000 2.314 22 N HA 0.113 4.833 4.740 -0.033 0.000 0.200 22 N C -0.667 174.784 175.510 -0.099 0.000 1.135 22 N CA 0.088 53.077 53.050 -0.102 0.000 0.835 22 N CB 0.036 38.486 38.487 -0.063 0.000 0.989 22 N HN 0.101 nan 8.380 nan 0.000 0.478 23 V N 1.251 121.079 119.914 -0.142 0.000 2.370 23 V HA 0.176 4.277 4.120 -0.033 0.000 0.279 23 V C 1.343 177.394 176.094 -0.071 0.000 1.029 23 V CA -0.544 61.691 62.300 -0.108 0.000 0.870 23 V CB 1.620 33.365 31.823 -0.131 0.000 0.984 23 V HN 0.178 nan 8.190 nan 0.000 0.451 24 K N 4.177 124.512 120.400 -0.107 0.000 2.098 24 K HA 0.060 4.360 4.320 -0.033 0.000 0.203 24 K C 0.521 177.135 176.600 0.023 0.000 1.051 24 K CA 0.898 57.141 56.287 -0.073 0.000 0.957 24 K CB 0.249 32.665 32.500 -0.139 0.000 0.738 24 K HN 0.954 nan 8.250 nan 0.000 0.447 25 H N -2.194 116.940 119.070 0.107 0.000 3.003 25 H HA 0.262 4.805 4.556 -0.021 0.000 0.327 25 H C -1.434 173.970 175.328 0.126 0.000 1.353 25 H CA -0.990 55.154 56.048 0.160 0.000 1.142 25 H CB 0.580 30.416 29.762 0.123 0.000 1.864 25 H HN -0.097 nan 8.280 nan 0.000 0.529 26 L N 1.877 123.295 121.223 0.326 0.000 2.282 26 L HA 0.395 4.715 4.340 -0.033 0.000 0.288 26 L C 0.224 177.250 176.870 0.260 0.000 1.033 26 L CA -0.684 54.292 54.840 0.227 0.000 0.807 26 L CB 1.697 43.839 42.059 0.138 0.000 1.209 26 L HN 0.484 nan 8.230 nan 0.000 0.423 27 K N 4.170 124.704 120.400 0.223 0.000 2.211 27 K HA 0.457 4.757 4.320 -0.033 0.000 0.275 27 K C -0.919 175.730 176.600 0.082 0.000 1.024 27 K CA -0.614 55.758 56.287 0.142 0.000 0.887 27 K CB 0.902 33.485 32.500 0.138 0.000 1.084 27 K HN 0.412 nan 8.250 nan 0.000 0.463 28 I N 6.917 127.522 120.570 0.058 0.000 2.371 28 I HA 0.206 4.356 4.170 -0.033 0.000 0.282 28 I C -0.061 176.069 176.117 0.021 0.000 1.031 28 I CA -0.734 60.587 61.300 0.034 0.000 1.180 28 I CB 0.484 38.504 38.000 0.033 0.000 1.336 28 I HN 0.597 nan 8.210 nan 0.000 0.467 29 L N 5.210 126.443 121.223 0.016 0.000 2.439 29 L HA 0.224 4.544 4.340 -0.033 0.000 0.269 29 L C 1.082 177.955 176.870 0.004 0.000 1.179 29 L CA -0.144 54.702 54.840 0.010 0.000 0.828 29 L CB 0.237 42.300 42.059 0.008 0.000 1.106 29 L HN 0.459 nan 8.230 nan 0.000 0.467 30 N N 1.596 120.297 118.700 0.002 0.000 3.298 30 N HA 0.060 4.780 4.740 -0.033 0.000 0.292 30 N C -0.673 174.836 175.510 -0.001 0.000 1.271 30 N CA -0.186 52.864 53.050 0.000 0.000 1.184 30 N CB 0.008 38.494 38.487 -0.001 0.000 1.452 30 N HN 0.670 nan 8.380 nan 0.000 0.534 31 T N -0.621 113.933 114.554 -0.001 0.000 3.327 31 T HA 0.308 4.638 4.350 -0.033 0.000 0.373 31 T C -1.662 173.038 174.700 -0.001 0.000 1.589 31 T CA -1.466 60.634 62.100 -0.000 0.000 1.497 31 T CB 1.543 70.411 68.868 -0.001 0.000 1.032 31 T HN 0.045 nan 8.240 nan 0.000 0.640 32 P HA -0.164 nan 4.420 nan 0.000 0.217 32 P C 1.006 178.306 177.300 0.000 0.000 1.151 32 P CA 1.201 64.300 63.100 -0.001 0.000 0.849 32 P CB 0.081 31.781 31.700 0.001 0.000 0.787 33 N N -1.119 117.584 118.700 0.005 0.000 2.571 33 N HA -0.026 4.694 4.740 -0.033 0.000 0.189 33 N C 0.357 175.870 175.510 0.005 0.000 1.154 33 N CA 0.466 53.520 53.050 0.008 0.000 0.907 33 N CB -0.433 38.065 38.487 0.018 0.000 0.977 33 N HN 0.251 nan 8.380 nan 0.000 0.449 34 c N -0.767 117.834 118.600 0.001 0.000 2.561 34 c HA 0.650 5.200 4.570 -0.033 0.000 0.319 34 c C 1.753 175.840 174.090 -0.006 0.000 1.198 34 c CA -1.137 55.191 56.329 -0.002 0.000 1.665 34 c CB 1.433 43.941 42.510 -0.004 0.000 2.258 34 c HN 0.306 nan 8.230 nan 0.000 0.493 35 A N 1.804 124.621 122.820 -0.005 0.000 1.968 35 A HA 0.167 4.467 4.320 -0.033 0.000 0.217 35 A C 0.605 178.177 177.584 -0.019 0.000 1.169 35 A CA 1.152 53.184 52.037 -0.009 0.000 0.638 35 A CB -0.182 18.821 19.000 0.005 0.000 0.812 35 A HN 0.792 nan 8.150 nan 0.000 0.446 36 L N 0.235 121.455 121.223 -0.006 0.000 2.301 36 L HA 0.300 4.620 4.340 -0.033 0.000 0.278 36 L C 0.405 177.270 176.870 -0.008 0.000 1.022 36 L CA -0.203 54.634 54.840 -0.006 0.000 0.854 36 L CB 1.337 43.421 42.059 0.042 0.000 1.226 36 L HN 0.338 nan 8.230 nan 0.000 0.429 37 Q N 2.821 122.609 119.800 -0.021 0.000 2.319 37 Q HA 0.337 4.657 4.340 -0.033 0.000 0.209 37 Q C 0.014 176.010 176.000 -0.007 0.000 0.884 37 Q CA 0.292 56.087 55.803 -0.012 0.000 0.938 37 Q CB 1.129 29.858 28.738 -0.016 0.000 1.098 37 Q HN 0.593 nan 8.270 nan 0.000 0.517 38 I N 1.543 122.102 120.570 -0.017 0.000 2.339 38 I HA 0.308 4.458 4.170 -0.033 0.000 0.290 38 I C -0.545 175.577 176.117 0.009 0.000 0.994 38 I CA -0.804 60.487 61.300 -0.014 0.000 1.191 38 I CB 1.504 39.465 38.000 -0.064 0.000 1.343 38 I HN -0.249 nan 8.210 nan 0.000 0.458 39 V N 5.438 125.374 119.914 0.036 0.000 2.409 39 V HA 0.572 4.672 4.120 -0.033 0.000 0.291 39 V C 0.432 176.564 176.094 0.065 0.000 1.020 39 V CA -0.577 61.755 62.300 0.053 0.000 0.848 39 V CB 1.646 33.507 31.823 0.064 0.000 0.990 39 V HN 0.868 nan 8.190 nan 0.000 0.430 40 A N 4.783 127.630 122.820 0.045 0.000 2.301 40 A HA 0.790 5.090 4.320 -0.033 0.000 0.312 40 A C -0.070 177.491 177.584 -0.038 0.000 1.182 40 A CA -0.577 51.473 52.037 0.021 0.000 0.826 40 A CB 0.593 19.622 19.000 0.048 0.000 1.134 40 A HN 0.847 nan 8.150 nan 0.000 0.501 41 R N 2.139 122.523 120.500 -0.194 0.000 2.312 41 R HA 0.598 4.918 4.340 -0.033 0.000 0.311 41 R C -1.057 175.115 176.300 -0.213 0.000 1.004 41 R CA -0.200 55.739 56.100 -0.269 0.000 0.902 41 R CB 0.432 30.344 30.300 -0.646 0.000 1.073 41 R HN 0.706 nan 8.270 nan 0.000 0.457 42 L N 4.683 125.843 121.223 -0.106 0.000 2.334 42 L HA 0.378 4.698 4.340 -0.033 0.000 0.275 42 L C 1.080 177.913 176.870 -0.062 0.000 1.036 42 L CA -0.732 54.067 54.840 -0.067 0.000 0.807 42 L CB 1.848 43.892 42.059 -0.026 0.000 1.231 42 L HN 0.725 nan 8.230 nan 0.000 0.438 43 K N 1.142 121.510 120.400 -0.053 0.000 2.116 43 K HA -0.097 4.203 4.320 -0.033 0.000 0.203 43 K C 1.523 178.109 176.600 -0.023 0.000 1.052 43 K CA 1.292 57.557 56.287 -0.037 0.000 0.952 43 K CB 0.030 32.508 32.500 -0.037 0.000 0.729 43 K HN 0.672 nan 8.250 nan 0.000 0.446 44 N N 1.067 119.754 118.700 -0.021 0.000 2.416 44 N HA -0.119 4.601 4.740 -0.033 0.000 0.177 44 N C 0.866 176.371 175.510 -0.008 0.000 1.036 44 N CA 1.380 54.421 53.050 -0.014 0.000 0.901 44 N CB -0.143 38.335 38.487 -0.015 0.000 0.976 44 N HN 0.220 nan 8.380 nan 0.000 0.444 45 N N -1.717 116.978 118.700 -0.008 0.000 2.113 45 N HA 0.069 4.789 4.740 -0.033 0.000 0.223 45 N C -0.238 175.272 175.510 -0.001 0.000 1.310 45 N CA -0.201 52.847 53.050 -0.002 0.000 0.896 45 N CB -0.423 38.065 38.487 0.002 0.000 1.097 45 N HN -0.067 nan 8.380 nan 0.000 0.507 46 N N 0.110 118.805 118.700 -0.008 0.000 2.681 46 N HA -0.215 4.505 4.740 -0.033 0.000 0.250 46 N C -1.016 174.494 175.510 0.001 0.000 1.133 46 N CA 0.668 53.714 53.050 -0.007 0.000 0.732 46 N CB -0.904 37.585 38.487 0.004 0.000 1.107 46 N HN 0.469 nan 8.380 nan 0.000 0.559 47 R N 0.469 120.970 120.500 0.003 0.000 2.694 47 R HA 0.146 4.466 4.340 -0.033 0.000 0.268 47 R C 0.403 176.708 176.300 0.008 0.000 1.061 47 R CA 0.102 56.209 56.100 0.012 0.000 1.133 47 R CB 0.354 30.664 30.300 0.017 0.000 1.020 47 R HN 0.371 nan 8.270 nan 0.000 0.475 48 Q N 0.458 120.271 119.800 0.022 0.000 2.333 48 Q HA 0.493 4.813 4.340 -0.033 0.000 0.265 48 Q C -0.832 175.192 176.000 0.039 0.000 0.989 48 Q CA -0.985 54.835 55.803 0.028 0.000 0.842 48 Q CB 1.838 30.605 28.738 0.047 0.000 1.262 48 Q HN 0.414 nan 8.270 nan 0.000 0.451 49 V N -0.830 119.110 119.914 0.043 0.000 2.604 49 V HA 0.567 4.667 4.120 -0.033 0.000 0.305 49 V C -0.139 175.996 176.094 0.068 0.000 1.043 49 V CA -1.004 61.332 62.300 0.060 0.000 0.888 49 V CB 1.280 33.141 31.823 0.063 0.000 0.995 49 V HN 0.990 nan 8.190 nan 0.000 0.429 50 c N 6.066 124.716 118.600 0.084 0.000 2.644 50 c HA 0.701 5.251 4.570 -0.033 0.000 0.417 50 c C 0.340 174.505 174.090 0.125 0.000 1.304 50 c CA -0.195 56.189 56.329 0.092 0.000 2.035 50 c CB -0.694 41.878 42.510 0.102 0.000 2.673 50 c HN 0.916 nan 8.230 nan 0.000 0.602 51 I N -0.266 120.351 120.570 0.079 0.000 2.846 51 I HA 0.503 4.653 4.170 -0.033 0.000 0.307 51 I C -0.282 175.806 176.117 -0.048 0.000 1.053 51 I CA -0.733 60.602 61.300 0.057 0.000 1.050 51 I CB 0.457 38.448 38.000 -0.015 0.000 1.239 51 I HN 0.364 nan 8.210 nan 0.000 0.439 52 D N 5.395 125.717 120.400 -0.130 0.000 2.451 52 D HA 0.107 4.727 4.640 -0.033 0.000 0.254 52 D C -1.541 174.527 176.300 -0.387 0.000 1.204 52 D CA -1.623 52.065 54.000 -0.521 0.000 0.896 52 D CB 1.138 41.714 40.800 -0.374 0.000 1.136 52 D HN 0.422 nan 8.370 nan 0.000 0.499 53 P HA -0.094 nan 4.420 nan 0.000 0.226 53 P C 0.660 177.795 177.300 -0.274 0.000 1.153 53 P CA 0.557 63.487 63.100 -0.282 0.000 0.777 53 P CB 0.443 32.007 31.700 -0.226 0.000 0.794 54 K N -0.495 119.729 120.400 -0.292 0.000 2.444 54 K HA 0.180 4.480 4.320 -0.033 0.000 0.193 54 K C 1.071 177.529 176.600 -0.236 0.000 1.024 54 K CA -0.571 55.579 56.287 -0.229 0.000 1.077 54 K CB -0.532 31.848 32.500 -0.199 0.000 0.833 54 K HN 0.287 nan 8.250 nan 0.000 0.517 55 L N 1.866 122.901 121.223 -0.312 0.000 2.573 55 L HA -0.133 4.187 4.340 -0.033 0.000 0.290 55 L C 1.965 178.616 176.870 -0.365 0.000 1.247 55 L CA 0.313 54.951 54.840 -0.337 0.000 0.876 55 L CB 0.331 42.067 42.059 -0.540 0.000 1.123 55 L HN 0.167 nan 8.230 nan 0.000 0.505 56 K N 4.075 124.363 120.400 -0.187 0.000 2.032 56 K HA -0.180 4.120 4.320 -0.033 0.000 0.209 56 K C 1.740 178.320 176.600 -0.033 0.000 1.048 56 K CA 2.101 58.354 56.287 -0.057 0.000 0.927 56 K CB -0.105 32.447 32.500 0.088 0.000 0.712 56 K HN 0.832 nan 8.250 nan 0.000 0.441 57 W N 0.264 121.568 121.300 0.006 0.000 3.180 57 W HA 0.024 4.683 4.660 -0.002 0.000 0.254 57 W C 0.924 177.464 176.519 0.034 0.000 1.318 57 W CA -0.305 57.054 57.345 0.023 0.000 1.608 57 W CB -0.328 29.144 29.460 0.020 0.000 1.124 57 W HN -0.044 nan 8.180 nan 0.000 0.694 58 I N 2.071 122.331 120.570 -0.516 0.000 2.202 58 I HA -0.282 3.868 4.170 -0.033 0.000 0.242 58 I C 2.874 178.961 176.117 -0.050 0.000 1.091 58 I CA 1.695 62.703 61.300 -0.487 0.000 1.368 58 I CB -1.562 36.080 38.000 -0.598 0.000 1.058 58 I HN 0.145 nan 8.210 nan 0.000 0.410 59 Q N 0.943 120.713 119.800 -0.052 0.000 2.061 59 Q HA -0.283 4.037 4.340 -0.033 0.000 0.204 59 Q C 2.216 178.265 176.000 0.081 0.000 0.984 59 Q CA 2.404 58.215 55.803 0.013 0.000 0.846 59 Q CB -0.168 28.563 28.738 -0.011 0.000 0.902 59 Q HN 0.590 nan 8.270 nan 0.000 0.421 60 E N -0.889 119.382 120.200 0.118 0.000 2.072 60 E HA -0.237 4.093 4.350 -0.033 0.000 0.191 60 E C 1.874 178.588 176.600 0.190 0.000 0.985 60 E CA 1.032 57.514 56.400 0.137 0.000 0.801 60 E CB -0.400 29.392 29.700 0.154 0.000 0.750 60 E HN 0.600 nan 8.360 nan 0.000 0.452 61 Y N 1.177 121.570 120.300 0.156 0.000 2.128 61 Y HA -0.244 4.287 4.550 -0.032 0.000 0.284 61 Y C 1.885 177.852 175.900 0.111 0.000 1.154 61 Y CA 1.933 60.142 58.100 0.182 0.000 1.149 61 Y CB -0.105 38.576 38.460 0.367 0.000 0.976 61 Y HN 0.041 nan 8.280 nan 0.000 0.505 62 L N 0.118 121.507 121.223 0.277 0.000 2.056 62 L HA -0.179 4.141 4.340 -0.033 0.000 0.207 62 L C 2.527 179.420 176.870 0.038 0.000 1.078 62 L CA 1.811 56.734 54.840 0.139 0.000 0.749 62 L CB -0.724 41.416 42.059 0.135 0.000 0.901 62 L HN 0.294 nan 8.230 nan 0.000 0.433 63 E N 0.592 120.818 120.200 0.044 0.000 2.077 63 E HA -0.228 4.102 4.350 -0.033 0.000 0.193 63 E C 2.034 178.632 176.600 -0.003 0.000 0.989 63 E CA 1.240 57.651 56.400 0.019 0.000 0.800 63 E CB 0.079 29.794 29.700 0.025 0.000 0.746 63 E HN 0.136 nan 8.360 nan 0.000 0.452 64 K N 0.630 121.023 120.400 -0.011 0.000 2.147 64 K HA -0.004 4.296 4.320 -0.033 0.000 0.205 64 K C 2.078 178.634 176.600 -0.073 0.000 1.049 64 K CA 1.202 57.467 56.287 -0.038 0.000 0.936 64 K CB -0.824 31.652 32.500 -0.041 0.000 0.722 64 K HN 0.308 nan 8.250 nan 0.000 0.446 65 A N 0.678 123.431 122.820 -0.111 0.000 2.019 65 A HA -0.098 4.202 4.320 -0.033 0.000 0.219 65 A C 1.832 179.382 177.584 -0.057 0.000 1.164 65 A CA 1.139 53.108 52.037 -0.114 0.000 0.644 65 A CB -0.212 18.706 19.000 -0.137 0.000 0.805 65 A HN 0.124 nan 8.150 nan 0.000 0.449 66 L N -0.509 120.692 121.223 -0.036 0.000 2.554 66 L 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