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 1uzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.226 176.300 -0.123 0.000 0.000 1 M CA 0.000 55.251 55.300 -0.082 0.000 0.000 1 M CB 0.000 32.555 32.600 -0.074 0.000 0.000 2 Q N 5.556 125.258 119.800 -0.164 0.000 2.256 2 Q HA 0.847 5.187 4.340 0.000 0.000 0.257 2 Q C -1.479 174.283 176.000 -0.396 0.000 0.936 2 Q CA -0.693 54.948 55.803 -0.271 0.000 0.903 2 Q CB 1.588 30.151 28.738 -0.291 0.000 1.263 2 Q HN 0.729 nan 8.270 nan 0.000 0.440 3 I N -0.856 119.426 120.570 -0.480 0.000 3.074 3 I HA 0.612 4.783 4.170 0.000 0.000 0.310 3 I C -1.463 174.283 176.117 -0.618 0.000 1.153 3 I CA -1.242 59.761 61.300 -0.495 0.000 0.993 3 I CB 1.903 39.750 38.000 -0.256 0.000 1.237 3 I HN 0.469 nan 8.210 nan 0.000 0.443 4 F N 2.270 122.185 119.950 -0.057 0.000 2.507 4 F HA 0.751 5.278 4.527 -0.000 0.000 0.327 4 F C -0.241 175.507 175.800 -0.087 0.000 1.068 4 F CA -1.115 56.849 58.000 -0.061 0.000 0.965 4 F CB 2.217 41.185 39.000 -0.053 0.000 1.192 4 F HN 0.104 nan 8.300 nan 0.000 0.476 5 V N 2.502 122.479 119.914 0.106 0.000 2.443 5 V HA 0.325 4.445 4.120 0.000 0.000 0.293 5 V C -0.539 175.544 176.094 -0.019 0.000 1.021 5 V CA -1.162 61.139 62.300 0.002 0.000 0.848 5 V CB 1.639 33.459 31.823 -0.005 0.000 0.998 5 V HN 0.647 nan 8.190 nan 0.000 0.424 6 K N 2.741 123.064 120.400 -0.128 0.000 2.130 6 K HA 0.682 5.002 4.320 0.000 0.000 0.268 6 K C 0.209 176.799 176.600 -0.016 0.000 0.983 6 K CA -0.471 55.751 56.287 -0.109 0.000 0.893 6 K CB 1.957 34.315 32.500 -0.236 0.000 1.066 6 K HN 0.824 nan 8.250 nan 0.000 0.450 7 T N -1.320 113.251 114.554 0.028 0.000 2.949 7 T HA 0.314 4.664 4.350 0.000 0.000 0.287 7 T C 1.364 176.106 174.700 0.070 0.000 1.034 7 T CA -0.932 61.199 62.100 0.052 0.000 1.018 7 T CB 0.685 69.572 68.868 0.031 0.000 1.135 7 T HN 0.432 nan 8.240 nan 0.000 0.532 8 L N 0.767 122.026 121.223 0.061 0.000 2.083 8 L HA -0.021 4.319 4.340 0.000 0.000 0.209 8 L C 2.695 179.586 176.870 0.035 0.000 1.083 8 L CA 1.635 56.505 54.840 0.050 0.000 0.752 8 L CB -0.762 41.317 42.059 0.035 0.000 0.899 8 L HN 0.985 nan 8.230 nan 0.000 0.433 9 T N -2.857 111.713 114.554 0.028 0.000 3.439 9 T HA 0.216 4.566 4.350 0.000 0.000 0.251 9 T C 1.453 176.164 174.700 0.017 0.000 1.108 9 T CA 0.348 62.459 62.100 0.019 0.000 0.982 9 T CB -0.153 68.724 68.868 0.014 0.000 1.024 9 T HN 0.536 nan 8.240 nan 0.000 0.573 10 G N 1.111 109.926 108.800 0.025 0.000 2.270 10 G HA2 -0.369 3.591 3.960 0.000 0.000 0.268 10 G HA3 -0.369 3.591 3.960 0.000 0.000 0.268 10 G C 0.231 175.137 174.900 0.009 0.000 0.982 10 G CA 0.526 45.637 45.100 0.019 0.000 0.628 10 G HN 0.874 nan 8.290 nan 0.000 0.544 11 K N 2.030 122.436 120.400 0.011 0.000 2.436 11 K HA 0.484 4.804 4.320 0.000 0.000 0.275 11 K C 0.813 177.415 176.600 0.005 0.000 0.999 11 K CA 0.781 57.072 56.287 0.007 0.000 0.980 11 K CB 0.328 32.834 32.500 0.011 0.000 0.919 11 K HN 0.580 nan 8.250 nan 0.000 0.484 12 T N 1.486 116.042 114.554 0.003 0.000 2.887 12 T HA 0.699 5.049 4.350 0.000 0.000 0.288 12 T C 0.009 174.736 174.700 0.045 0.000 1.021 12 T CA -0.941 61.165 62.100 0.010 0.000 1.000 12 T CB 0.646 69.499 68.868 -0.025 0.000 1.034 12 T HN 0.408 nan 8.240 nan 0.000 0.467 13 I N 1.509 122.125 120.570 0.076 0.000 2.608 13 I HA 0.438 4.608 4.170 0.000 0.000 0.295 13 I C -0.159 176.035 176.117 0.128 0.000 1.049 13 I CA -0.917 60.429 61.300 0.076 0.000 1.063 13 I CB 2.635 40.656 38.000 0.036 0.000 1.248 13 I HN 0.648 nan 8.210 nan 0.000 0.424 14 T N 6.552 121.163 114.554 0.094 0.000 2.797 14 T HA 0.682 5.032 4.350 0.000 0.000 0.279 14 T C -0.408 174.265 174.700 -0.045 0.000 0.991 14 T CA -0.440 61.683 62.100 0.039 0.000 0.979 14 T CB 0.983 69.897 68.868 0.078 0.000 0.943 14 T HN 0.264 nan 8.240 nan 0.000 0.444 15 L N 2.119 123.270 121.223 -0.120 0.000 2.370 15 L HA 0.586 4.926 4.340 0.000 0.000 0.266 15 L C -0.117 176.675 176.870 -0.129 0.000 1.002 15 L CA -1.107 53.672 54.840 -0.101 0.000 0.818 15 L CB 2.096 44.103 42.059 -0.087 0.000 1.325 15 L HN 0.409 nan 8.230 nan 0.000 0.418 16 E N 2.951 123.097 120.200 -0.090 0.000 2.109 16 E HA 0.513 4.863 4.350 0.000 0.000 0.278 16 E C -1.242 175.312 176.600 -0.076 0.000 0.954 16 E CA -0.295 56.053 56.400 -0.087 0.000 0.779 16 E CB 1.561 31.224 29.700 -0.061 0.000 1.093 16 E HN 0.435 nan 8.360 nan 0.000 0.401 17 V N 1.094 120.957 119.914 -0.085 0.000 3.167 17 V HA 0.654 4.774 4.120 0.000 0.000 0.310 17 V C -0.334 175.723 176.094 -0.062 0.000 1.207 17 V CA -0.984 61.274 62.300 -0.070 0.000 1.059 17 V CB 2.163 33.938 31.823 -0.080 0.000 1.079 17 V HN 0.441 nan 8.190 nan 0.000 0.446 18 E N 1.553 121.723 120.200 -0.049 0.000 2.263 18 E HA 0.461 4.811 4.350 0.000 0.000 0.264 18 E C -2.152 174.424 176.600 -0.040 0.000 0.923 18 E CA -1.955 54.420 56.400 -0.041 0.000 0.802 18 E CB 2.267 31.948 29.700 -0.031 0.000 1.228 18 E HN 0.586 nan 8.360 nan 0.000 0.417 19 P HA -0.133 nan 4.420 nan 0.000 0.220 19 P C 0.966 178.252 177.300 -0.023 0.000 1.148 19 P CA 1.185 64.266 63.100 -0.031 0.000 0.803 19 P CB 0.311 31.997 31.700 -0.025 0.000 0.782 20 S N -2.220 113.467 115.700 -0.021 0.000 2.562 20 S HA 0.019 4.489 4.470 0.000 0.000 0.221 20 S C 0.660 175.252 174.600 -0.014 0.000 0.975 20 S CA -0.236 57.954 58.200 -0.017 0.000 0.918 20 S CB -0.935 62.256 63.200 -0.016 0.000 0.772 20 S HN -0.023 nan 8.310 nan 0.000 0.531 21 D N 3.802 124.191 120.400 -0.018 0.000 2.488 21 D HA 0.197 4.837 4.640 0.000 0.000 0.238 21 D C 0.730 177.028 176.300 -0.003 0.000 1.138 21 D CA 0.624 54.615 54.000 -0.015 0.000 0.873 21 D CB 1.119 41.904 40.800 -0.026 0.000 1.183 21 D HN 0.502 nan 8.370 nan 0.000 0.458 22 T N -0.359 114.197 114.554 0.002 0.000 2.849 22 T HA 0.185 4.535 4.350 0.000 0.000 0.284 22 T C 1.762 176.475 174.700 0.022 0.000 1.004 22 T CA -0.899 61.212 62.100 0.018 0.000 1.021 22 T CB 0.778 69.655 68.868 0.015 0.000 1.013 22 T HN 0.117 nan 8.240 nan 0.000 0.527 23 I N 0.501 121.098 120.570 0.045 0.000 2.286 23 I HA -0.096 4.074 4.170 0.000 0.000 0.248 23 I C 2.538 178.664 176.117 0.014 0.000 1.115 23 I CA 1.478 62.797 61.300 0.033 0.000 1.392 23 I CB -1.437 36.598 38.000 0.058 0.000 1.065 23 I HN 0.934 nan 8.210 nan 0.000 0.418 24 E N 1.176 121.387 120.200 0.019 0.000 2.077 24 E HA -0.232 4.118 4.350 0.000 0.000 0.193 24 E C 1.917 178.518 176.600 0.002 0.000 0.989 24 E CA 1.326 57.733 56.400 0.011 0.000 0.800 24 E CB 0.094 29.801 29.700 0.012 0.000 0.746 24 E HN 0.424 nan 8.360 nan 0.000 0.452 25 N N 0.151 118.851 118.700 0.000 0.000 2.166 25 N HA -0.133 4.607 4.740 0.000 0.000 0.186 25 N C 1.898 177.400 175.510 -0.013 0.000 1.019 25 N CA 1.119 54.165 53.050 -0.007 0.000 0.856 25 N CB -0.201 38.281 38.487 -0.009 0.000 0.993 25 N HN 0.086 nan 8.380 nan 0.000 0.426 26 V N 1.776 121.681 119.914 -0.015 0.000 2.343 26 V HA -0.194 3.926 4.120 0.000 0.000 0.247 26 V C 2.154 178.236 176.094 -0.019 0.000 1.051 26 V CA 1.488 63.773 62.300 -0.025 0.000 1.036 26 V CB -0.337 31.466 31.823 -0.035 0.000 0.654 26 V HN 0.298 nan 8.190 nan 0.000 0.451 27 K N 0.251 120.645 120.400 -0.011 0.000 2.097 27 K HA -0.121 4.199 4.320 0.000 0.000 0.206 27 K C 2.299 178.896 176.600 -0.006 0.000 1.049 27 K CA 1.401 57.684 56.287 -0.007 0.000 0.933 27 K CB -0.412 32.087 32.500 -0.001 0.000 0.717 27 K HN 0.479 nan 8.250 nan 0.000 0.442 28 A N 2.014 124.830 122.820 -0.006 0.000 1.877 28 A HA -0.217 4.103 4.320 0.000 0.000 0.216 28 A C 1.879 179.458 177.584 -0.009 0.000 1.186 28 A CA 1.614 53.647 52.037 -0.006 0.000 0.620 28 A CB -0.316 18.680 19.000 -0.006 0.000 0.822 28 A HN 0.201 nan 8.150 nan 0.000 0.443 29 K N -0.499 119.893 120.400 -0.013 0.000 2.147 29 K HA -0.025 4.295 4.320 0.000 0.000 0.205 29 K C 1.734 178.326 176.600 -0.013 0.000 1.049 29 K CA 1.402 57.680 56.287 -0.016 0.000 0.936 29 K CB -0.329 32.157 32.500 -0.024 0.000 0.722 29 K HN 0.547 nan 8.250 nan 0.000 0.446 30 I N 1.110 121.673 120.570 -0.012 0.000 2.315 30 I HA -0.281 3.889 4.170 0.000 0.000 0.248 30 I C 2.791 178.906 176.117 -0.003 0.000 1.117 30 I CA 1.116 62.412 61.300 -0.007 0.000 1.404 30 I CB -0.215 37.782 38.000 -0.006 0.000 1.071 30 I HN 0.281 nan 8.210 nan 0.000 0.419 31 Q N 1.061 120.859 119.800 -0.003 0.000 2.124 31 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 31 Q C 1.577 177.576 176.000 -0.002 0.000 0.977 31 Q CA 1.913 57.715 55.803 -0.001 0.000 0.850 31 Q CB 0.067 28.804 28.738 -0.001 0.000 0.901 31 Q HN 0.431 nan 8.270 nan 0.000 0.429 32 D N 0.403 120.801 120.400 -0.004 0.000 2.144 32 D HA -0.132 4.508 4.640 0.000 0.000 0.199 32 D C 1.564 177.863 176.300 -0.002 0.000 0.984 32 D CA 1.244 55.242 54.000 -0.004 0.000 0.834 32 D CB 0.013 40.810 40.800 -0.006 0.000 0.955 32 D HN 0.332 nan 8.370 nan 0.000 0.465 33 K N 0.019 120.418 120.400 -0.002 0.000 2.211 33 K HA 0.024 4.344 4.320 0.000 0.000 0.201 33 K C 1.285 177.887 176.600 0.003 0.000 1.052 33 K CA 0.655 56.943 56.287 0.000 0.000 0.973 33 K CB 0.440 32.940 32.500 0.000 0.000 0.766 33 K HN 0.045 nan 8.250 nan 0.000 0.466 34 E N -0.845 119.356 120.200 0.003 0.000 2.514 34 E HA 0.085 4.435 4.350 0.000 0.000 0.215 34 E C 0.900 177.502 176.600 0.004 0.000 0.946 34 E CA 0.428 56.831 56.400 0.005 0.000 1.038 34 E CB 1.334 31.038 29.700 0.006 0.000 1.069 34 E HN 0.386 nan 8.360 nan 0.000 0.503 35 G N 2.204 111.006 108.800 0.003 0.000 2.162 35 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 35 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 35 G C 0.343 175.245 174.900 0.003 0.000 0.976 35 G CA 0.339 45.441 45.100 0.002 0.000 0.655 35 G HN 0.259 nan 8.290 nan 0.000 0.533 36 I N 2.076 122.648 120.570 0.004 0.000 2.396 36 I HA 0.262 4.432 4.170 0.000 0.000 0.289 36 I C -1.807 174.313 176.117 0.004 0.000 1.056 36 I CA -2.142 59.160 61.300 0.004 0.000 1.365 36 I CB 1.034 39.038 38.000 0.006 0.000 1.407 36 I HN -0.130 nan 8.210 nan 0.000 0.509 37 P HA 0.070 nan 4.420 nan 0.000 0.268 37 P C -2.062 175.240 177.300 0.004 0.000 1.204 37 P CA -0.971 62.132 63.100 0.004 0.000 0.768 37 P CB 0.228 31.930 31.700 0.004 0.000 0.842 38 P HA -0.238 nan 4.420 nan 0.000 0.216 38 P C 1.163 178.466 177.300 0.006 0.000 1.150 38 P CA 1.532 64.634 63.100 0.004 0.000 0.843 38 P CB -0.265 31.437 31.700 0.004 0.000 0.787 39 D N -0.375 120.028 120.400 0.006 0.000 2.263 39 D HA -0.218 4.422 4.640 0.000 0.000 0.208 39 D C 1.448 177.753 176.300 0.008 0.000 0.971 39 D CA 1.169 55.174 54.000 0.007 0.000 0.867 39 D CB -0.541 40.263 40.800 0.006 0.000 0.929 39 D HN 0.306 nan 8.370 nan 0.000 0.492 40 Q N -0.179 119.625 119.800 0.007 0.000 2.424 40 Q HA 0.056 4.396 4.340 0.000 0.000 0.204 40 Q C 0.438 176.444 176.000 0.010 0.000 0.933 40 Q CA 0.163 55.971 55.803 0.008 0.000 0.929 40 Q CB 0.348 29.090 28.738 0.008 0.000 1.037 40 Q HN 0.456 nan 8.270 nan 0.000 0.511 41 Q N 1.138 120.944 119.800 0.009 0.000 2.288 41 Q HA 0.261 4.601 4.340 0.000 0.000 0.254 41 Q C -0.512 175.495 176.000 0.011 0.000 0.932 41 Q CA 0.021 55.830 55.803 0.010 0.000 0.902 41 Q CB 0.848 29.590 28.738 0.007 0.000 1.203 41 Q HN -0.117 nan 8.270 nan 0.000 0.415 42 R N 2.697 123.206 120.500 0.014 0.000 2.476 42 R HA 0.478 4.818 4.340 0.000 0.000 0.305 42 R C -1.034 175.277 176.300 0.018 0.000 0.965 42 R CA -0.520 55.588 56.100 0.014 0.000 0.867 42 R CB 0.953 31.263 30.300 0.016 0.000 1.176 42 R HN 0.589 nan 8.270 nan 0.000 0.447 43 L N 4.391 125.618 121.223 0.007 0.000 2.317 43 L HA 0.628 4.968 4.340 0.000 0.000 0.281 43 L C -0.039 176.837 176.870 0.010 0.000 1.024 43 L CA -0.687 54.158 54.840 0.008 0.000 0.810 43 L CB 1.418 43.463 42.059 -0.023 0.000 1.240 43 L HN 0.422 nan 8.230 nan 0.000 0.427 44 I N 2.613 123.222 120.570 0.066 0.000 2.608 44 I HA 0.482 4.652 4.170 0.000 0.000 0.295 44 I C -1.267 174.968 176.117 0.196 0.000 1.049 44 I CA -0.538 60.810 61.300 0.080 0.000 1.063 44 I CB 2.407 40.451 38.000 0.072 0.000 1.248 44 I HN 0.344 nan 8.210 nan 0.000 0.424 45 F N 4.952 124.866 119.950 -0.060 0.000 2.605 45 F HA 0.602 5.129 4.527 0.000 0.000 0.320 45 F C 0.300 176.086 175.800 -0.022 0.000 1.159 45 F CA -0.539 57.445 58.000 -0.027 0.000 0.999 45 F CB 1.792 40.739 39.000 -0.088 0.000 1.258 45 F HN 0.657 nan 8.300 nan 0.000 0.464 46 A N 3.783 126.251 122.820 -0.588 0.000 2.640 46 A HA 0.188 4.508 4.320 0.000 0.000 0.300 46 A C 1.664 179.141 177.584 -0.179 0.000 1.499 46 A CA 1.713 53.473 52.037 -0.461 0.000 0.759 46 A CB -2.106 16.533 19.000 -0.602 0.000 1.048 46 A HN 2.777 nan 8.150 nan 0.000 0.450 47 G N -2.010 106.718 108.800 -0.118 0.000 2.179 47 G HA2 -0.257 3.704 3.960 0.000 0.000 0.260 47 G HA3 -0.257 3.704 3.960 0.000 0.000 0.260 47 G C 0.045 174.931 174.900 -0.023 0.000 0.977 47 G CA 1.118 46.181 45.100 -0.062 0.000 0.641 47 G HN 1.265 nan 8.290 nan 0.000 0.533 48 K N 0.032 120.426 120.400 -0.009 0.000 2.316 48 K HA 0.540 4.860 4.320 0.000 0.000 0.251 48 K C -0.084 176.509 176.600 -0.011 0.000 0.934 48 K CA -0.714 55.581 56.287 0.014 0.000 0.802 48 K CB 1.964 34.502 32.500 0.063 0.000 1.171 48 K HN 0.203 nan 8.250 nan 0.000 0.426 49 Q N 3.577 123.377 119.800 -0.000 0.000 2.288 49 Q HA 0.220 4.560 4.340 0.000 0.000 0.258 49 Q C -0.878 175.098 176.000 -0.040 0.000 0.957 49 Q CA -0.455 55.341 55.803 -0.012 0.000 0.919 49 Q CB 0.568 29.312 28.738 0.009 0.000 1.185 49 Q HN 0.486 nan 8.270 nan 0.000 0.408 50 L N 3.515 124.668 121.223 -0.116 0.000 2.397 50 L HA 0.236 4.576 4.340 0.000 0.000 0.271 50 L C 0.120 177.005 176.870 0.024 0.000 1.148 50 L CA -0.119 54.608 54.840 -0.190 0.000 0.825 50 L CB 0.628 42.465 42.059 -0.369 0.000 1.117 50 L HN 0.635 nan 8.230 nan 0.000 0.456 51 E N 1.651 121.957 120.200 0.177 0.000 2.227 51 E HA 0.052 4.402 4.350 0.000 0.000 0.282 51 E C -0.149 176.524 176.600 0.121 0.000 1.015 51 E CA -0.687 55.800 56.400 0.144 0.000 0.823 51 E CB 1.423 31.219 29.700 0.161 0.000 1.081 51 E HN 0.493 nan 8.360 nan 0.000 0.396 52 D N 3.203 123.645 120.400 0.070 0.000 2.133 52 D HA -0.172 4.468 4.640 0.000 0.000 0.192 52 D C 1.843 178.174 176.300 0.053 0.000 1.001 52 D CA 1.568 55.599 54.000 0.052 0.000 0.844 52 D CB -0.220 40.600 40.800 0.033 0.000 0.944 52 D HN 0.732 nan 8.370 nan 0.000 0.447 53 G N 0.509 109.338 108.800 0.049 0.000 2.509 53 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 53 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 53 G C 0.964 175.884 174.900 0.033 0.000 1.124 53 G CA 0.086 45.207 45.100 0.034 0.000 0.776 53 G HN 0.184 nan 8.290 nan 0.000 0.547 54 R N -0.066 120.471 120.500 0.061 0.000 2.580 54 R HA 0.473 4.813 4.340 0.000 0.000 0.267 54 R C 0.386 176.723 176.300 0.062 0.000 1.125 54 R CA 0.099 56.218 56.100 0.032 0.000 1.188 54 R CB 0.359 30.658 30.300 -0.002 0.000 1.155 54 R HN 0.219 nan 8.270 nan 0.000 0.586 55 T N -2.574 111.990 114.554 0.017 0.000 2.948 55 T HA 0.302 4.652 4.350 0.000 0.000 0.285 55 T C 1.456 176.208 174.700 0.087 0.000 1.019 55 T CA -0.941 61.179 62.100 0.034 0.000 1.013 55 T CB 0.847 69.711 68.868 -0.006 0.000 1.117 55 T HN 0.419 nan 8.240 nan 0.000 0.533 56 L N 0.833 122.091 121.223 0.060 0.000 2.083 56 L HA -0.060 4.280 4.340 0.000 0.000 0.209 56 L C 3.133 180.030 176.870 0.046 0.000 1.083 56 L CA 1.544 56.418 54.840 0.057 0.000 0.752 56 L CB -0.713 41.327 42.059 -0.030 0.000 0.899 56 L HN 0.906 nan 8.230 nan 0.000 0.433 57 S N -0.191 115.512 115.700 0.005 0.000 2.383 57 S HA -0.221 4.249 4.470 0.000 0.000 0.229 57 S C 1.610 176.193 174.600 -0.028 0.000 1.030 57 S CA 1.629 59.823 58.200 -0.009 0.000 1.002 57 S CB -0.270 62.918 63.200 -0.020 0.000 0.829 57 S HN 0.404 nan 8.310 nan 0.000 0.467 58 D N -0.175 120.176 120.400 -0.082 0.000 2.218 58 D HA -0.062 4.578 4.640 0.000 0.000 0.204 58 D C 0.692 176.819 176.300 -0.289 0.000 0.976 58 D CA 1.062 54.929 54.000 -0.220 0.000 0.853 58 D CB -0.214 40.372 40.800 -0.357 0.000 0.939 58 D HN 0.637 nan 8.370 nan 0.000 0.481 59 Y N -0.334 119.978 120.300 0.019 0.000 2.524 59 Y HA 0.097 4.647 4.550 0.000 0.000 0.266 59 Y C 0.614 176.570 175.900 0.093 0.000 1.180 59 Y CA -0.467 57.674 58.100 0.069 0.000 1.244 59 Y CB 0.095 38.601 38.460 0.077 0.000 1.125 59 Y HN -0.197 nan 8.280 nan 0.000 0.524 60 N N 1.046 119.832 118.700 0.143 0.000 2.735 60 N HA -0.238 4.502 4.740 0.000 0.000 0.248 60 N C -0.851 174.724 175.510 0.109 0.000 1.083 60 N CA 0.319 53.438 53.050 0.115 0.000 0.703 60 N CB -1.429 37.138 38.487 0.133 0.000 1.005 60 N HN 0.413 nan 8.380 nan 0.000 0.550 61 I N 1.095 121.671 120.570 0.009 0.000 2.436 61 I HA 0.043 4.213 4.170 0.000 0.000 0.289 61 I C 0.849 176.915 176.117 -0.085 0.000 1.083 61 I CA -0.182 61.015 61.300 -0.172 0.000 1.372 61 I CB 0.632 38.401 38.000 -0.385 0.000 1.408 61 I HN 0.149 nan 8.210 nan 0.000 0.516 62 Q N 6.197 125.975 119.800 -0.038 0.000 2.207 62 Q HA 0.350 4.690 4.340 0.000 0.000 0.237 62 Q C -0.329 175.647 176.000 -0.040 0.000 0.998 62 Q CA -1.024 54.768 55.803 -0.018 0.000 0.951 62 Q CB 0.920 29.674 28.738 0.026 0.000 1.213 62 Q HN 0.511 nan 8.270 nan 0.000 0.499 63 K N -0.137 120.243 120.400 -0.035 0.000 2.469 63 K HA -0.032 4.288 4.320 0.000 0.000 0.274 63 K C 0.023 176.606 176.600 -0.027 0.000 0.983 63 K CA 0.441 56.694 56.287 -0.057 0.000 0.974 63 K CB 0.545 33.020 32.500 -0.042 0.000 0.913 63 K HN 0.706 nan 8.250 nan 0.000 0.493 64 E N 0.225 120.377 120.200 -0.081 0.000 3.916 64 E HA -0.206 4.144 4.350 0.000 0.000 0.331 64 E C -0.981 175.715 176.600 0.161 0.000 0.729 64 E CA 1.100 57.526 56.400 0.042 0.000 1.222 64 E CB -1.110 28.684 29.700 0.155 0.000 1.633 64 E HN 0.700 nan 8.360 nan 0.000 0.437 65 S N 0.555 116.288 115.700 0.055 0.000 2.573 65 S HA 0.252 4.722 4.470 0.000 0.000 0.277 65 S C 0.149 174.854 174.600 0.175 0.000 1.346 65 S CA 0.415 58.686 58.200 0.119 0.000 1.034 65 S CB 0.998 64.165 63.200 -0.056 0.000 0.879 65 S HN 0.381 nan 8.310 nan 0.000 0.528 66 T N 1.450 116.162 114.554 0.263 0.000 2.788 66 T HA 0.601 4.951 4.350 0.000 0.000 0.296 66 T C -0.548 174.255 174.700 0.171 0.000 1.009 66 T CA -0.833 61.384 62.100 0.194 0.000 0.949 66 T CB 0.184 69.129 68.868 0.128 0.000 0.946 66 T HN 0.145 nan 8.240 nan 0.000 0.453 67 L N 3.099 124.347 121.223 0.041 0.000 2.360 67 L HA 0.525 4.865 4.340 0.000 0.000 0.271 67 L C 0.121 176.934 176.870 -0.095 0.000 1.057 67 L CA -0.443 54.440 54.840 0.071 0.000 0.803 67 L CB 0.871 42.913 42.059 -0.028 0.000 1.207 67 L HN 0.713 nan 8.230 nan 0.000 0.445 68 H N 1.417 120.550 119.070 0.105 0.000 2.472 68 H HA 0.665 5.221 4.556 0.000 0.000 0.338 68 H C -0.939 174.411 175.328 0.037 0.000 1.133 68 H CA -0.573 55.513 56.048 0.062 0.000 1.216 68 H CB 1.785 31.577 29.762 0.049 0.000 1.497 68 H HN 0.381 nan 8.280 nan 0.000 0.500 69 L N 3.919 125.213 121.223 0.119 0.000 2.346 69 L HA 0.673 5.013 4.340 0.000 0.000 0.276 69 L C -1.169 175.744 176.870 0.072 0.000 1.006 69 L CA -0.838 54.045 54.840 0.071 0.000 0.817 69 L CB 1.479 43.560 42.059 0.036 0.000 1.272 69 L HN 0.548 nan 8.230 nan 0.000 0.421 70 V N 2.975 122.920 119.914 0.051 0.000 2.841 70 V HA 0.635 4.755 4.120 0.000 0.000 0.310 70 V C -0.976 175.133 176.094 0.026 0.000 1.090 70 V CA -0.815 61.508 62.300 0.038 0.000 0.930 70 V CB 1.737 33.579 31.823 0.032 0.000 1.014 70 V HN 0.742 nan 8.190 nan 0.000 0.425 71 L N 3.954 125.189 121.223 0.020 0.000 2.322 71 L HA 0.772 5.112 4.340 0.000 0.000 0.279 71 L C 0.143 177.020 176.870 0.012 0.000 1.036 71 L CA -0.703 54.146 54.840 0.015 0.000 0.807 71 L CB 1.787 43.854 42.059 0.014 0.000 1.226 71 L HN 0.694 nan 8.230 nan 0.000 0.433 72 R N 3.019 123.525 120.500 0.011 0.000 2.673 72 R HA 0.575 4.915 4.340 0.000 0.000 0.281 72 R C -1.412 174.893 176.300 0.008 0.000 0.991 72 R CA -0.899 55.206 56.100 0.009 0.000 0.896 72 R CB 2.624 32.929 30.300 0.009 0.000 1.201 72 R HN 0.503 nan 8.270 nan 0.000 0.457 73 L N 3.602 124.830 121.223 0.007 0.000 2.255 73 L HA 0.417 4.758 4.340 0.000 0.000 0.289 73 L C 0.775 177.649 176.870 0.006 0.000 1.046 73 L CA -0.580 54.264 54.840 0.006 0.000 0.816 73 L CB 0.714 42.776 42.059 0.005 0.000 1.197 73 L HN 0.332 nan 8.230 nan 0.000 0.427 74 R N 1.573 122.077 120.500 0.006 0.000 2.584 74 R HA 0.767 5.107 4.340 0.000 0.000 0.253 74 R C 0.172 176.475 176.300 0.005 0.000 1.251 74 R CA -0.172 55.932 56.100 0.006 0.000 1.129 74 R CB 1.351 31.655 30.300 0.007 0.000 1.239 74 R HN 0.782 nan 8.270 nan 0.000 0.595 75 G N 0.000 108.803 108.800 0.005 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 nan 45.100 nan 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925