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 1xd3_1_D 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 0.000 176.221 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.550 32.600 -0.083 0.000 0.000 2 Q N 2.110 121.802 119.800 -0.181 0.000 2.235 2 Q HA 0.869 5.209 4.340 0.000 0.000 0.256 2 Q C -0.878 174.838 176.000 -0.473 0.000 0.951 2 Q CA -0.889 54.728 55.803 -0.311 0.000 0.890 2 Q CB 2.906 31.434 28.738 -0.349 0.000 1.279 2 Q HN 0.694 nan 8.270 nan 0.000 0.444 3 I N -2.338 117.902 120.570 -0.550 0.000 3.042 3 I HA 0.643 4.813 4.170 0.000 0.000 0.310 3 I C -1.267 174.414 176.117 -0.726 0.000 1.117 3 I CA -1.237 59.718 61.300 -0.575 0.000 1.003 3 I CB 1.767 39.596 38.000 -0.284 0.000 1.228 3 I HN 0.383 nan 8.210 nan 0.000 0.443 4 F N 2.458 122.379 119.950 -0.048 0.000 2.495 4 F HA 0.703 5.230 4.527 0.000 0.000 0.327 4 F C -0.309 175.446 175.800 -0.075 0.000 1.103 4 F CA -1.077 56.893 58.000 -0.051 0.000 0.949 4 F CB 2.209 41.183 39.000 -0.043 0.000 1.142 4 F HN 0.098 nan 8.300 nan 0.000 0.457 5 V N 3.236 123.213 119.914 0.104 0.000 2.444 5 V HA 0.368 4.488 4.120 0.000 0.000 0.294 5 V C -0.429 175.677 176.094 0.019 0.000 1.022 5 V CA -1.141 61.169 62.300 0.017 0.000 0.850 5 V CB 1.671 33.495 31.823 0.002 0.000 0.992 5 V HN 0.663 nan 8.190 nan 0.000 0.426 6 K N 2.672 123.048 120.400 -0.040 0.000 2.138 6 K HA 0.710 5.030 4.320 0.000 0.000 0.263 6 K C 0.121 176.761 176.600 0.066 0.000 0.965 6 K CA -0.521 55.770 56.287 0.008 0.000 0.868 6 K CB 2.080 34.575 32.500 -0.007 0.000 1.083 6 K HN 0.838 nan 8.250 nan 0.000 0.443 7 T N -1.189 113.406 114.554 0.068 0.000 2.949 7 T HA 0.195 4.545 4.350 0.000 0.000 0.287 7 T C 0.950 175.691 174.700 0.068 0.000 1.034 7 T CA -0.927 61.212 62.100 0.066 0.000 1.018 7 T CB 0.931 69.824 68.868 0.041 0.000 1.135 7 T HN 0.420 nan 8.240 nan 0.000 0.532 8 L N 1.374 122.629 121.223 0.052 0.000 2.079 8 L HA -0.014 4.326 4.340 0.000 0.000 0.210 8 L C 2.596 179.483 176.870 0.029 0.000 1.081 8 L CA 2.810 57.672 54.840 0.037 0.000 0.752 8 L CB -1.320 40.754 42.059 0.025 0.000 0.896 8 L HN 1.040 nan 8.230 nan 0.000 0.433 9 T N -3.520 111.050 114.554 0.026 0.000 3.098 9 T HA 0.197 4.547 4.350 0.000 0.000 0.266 9 T C 1.512 176.224 174.700 0.020 0.000 1.145 9 T CA 0.616 62.728 62.100 0.019 0.000 1.092 9 T CB -0.526 68.352 68.868 0.016 0.000 0.908 9 T HN 0.768 nan 8.240 nan 0.000 0.526 10 G N 0.958 109.775 108.800 0.028 0.000 2.176 10 G HA2 -0.248 3.712 3.960 0.000 0.000 0.232 10 G HA3 -0.248 3.712 3.960 0.000 0.000 0.232 10 G C -0.045 174.867 174.900 0.020 0.000 0.986 10 G CA 0.116 45.231 45.100 0.025 0.000 0.643 10 G HN 0.837 nan 8.290 nan 0.000 0.522 11 K N 1.014 121.427 120.400 0.022 0.000 2.270 11 K HA 0.513 4.833 4.320 0.000 0.000 0.276 11 K C -0.376 176.240 176.600 0.026 0.000 1.023 11 K CA 0.196 56.495 56.287 0.020 0.000 0.955 11 K CB 0.382 32.894 32.500 0.021 0.000 0.975 11 K HN 0.045 nan 8.250 nan 0.000 0.471 12 T N 4.901 119.471 114.554 0.026 0.000 2.770 12 T HA 0.393 4.744 4.350 0.000 0.000 0.283 12 T C -0.174 174.572 174.700 0.076 0.000 0.988 12 T CA -0.549 61.579 62.100 0.046 0.000 0.957 12 T CB 0.370 69.247 68.868 0.015 0.000 0.930 12 T HN 0.427 nan 8.240 nan 0.000 0.443 13 I N 3.077 123.699 120.570 0.087 0.000 2.321 13 I HA 0.280 4.450 4.170 0.000 0.000 0.291 13 I C 0.453 176.632 176.117 0.104 0.000 0.998 13 I CA -0.565 60.779 61.300 0.073 0.000 1.227 13 I CB 1.413 39.435 38.000 0.037 0.000 1.368 13 I HN 0.469 nan 8.210 nan 0.000 0.466 14 T N 7.537 122.148 114.554 0.096 0.000 2.767 14 T HA 0.591 4.941 4.350 0.000 0.000 0.288 14 T C -0.125 174.544 174.700 -0.050 0.000 0.963 14 T CA -0.384 61.741 62.100 0.042 0.000 1.019 14 T CB 0.693 69.624 68.868 0.105 0.000 0.923 14 T HN 0.277 nan 8.240 nan 0.000 0.468 15 L N 2.570 123.713 121.223 -0.134 0.000 2.342 15 L HA 0.559 4.900 4.340 0.000 0.000 0.271 15 L C 0.114 176.901 176.870 -0.139 0.000 1.008 15 L CA -1.155 53.618 54.840 -0.111 0.000 0.818 15 L CB 1.693 43.691 42.059 -0.103 0.000 1.296 15 L HN 0.399 nan 8.230 nan 0.000 0.427 16 E N 2.937 123.080 120.200 -0.095 0.000 2.109 16 E HA 0.488 4.838 4.350 0.000 0.000 0.278 16 E C -0.694 175.857 176.600 -0.081 0.000 0.954 16 E CA -0.173 56.174 56.400 -0.089 0.000 0.779 16 E CB 2.190 31.854 29.700 -0.060 0.000 1.093 16 E HN 0.427 nan 8.360 nan 0.000 0.401 17 V N -0.223 119.637 119.914 -0.091 0.000 3.165 17 V HA 0.656 4.776 4.120 0.000 0.000 0.309 17 V C -0.522 175.531 176.094 -0.068 0.000 1.267 17 V CA -0.970 61.283 62.300 -0.077 0.000 1.067 17 V CB 2.736 34.504 31.823 -0.091 0.000 1.082 17 V HN 0.322 nan 8.190 nan 0.000 0.451 18 E N 0.376 120.542 120.200 -0.057 0.000 2.312 18 E HA 0.503 4.854 4.350 0.000 0.000 0.267 18 E C -2.417 174.155 176.600 -0.047 0.000 0.894 18 E CA -2.085 54.287 56.400 -0.048 0.000 0.773 18 E CB 2.205 31.883 29.700 -0.036 0.000 1.241 18 E HN 0.470 nan 8.360 nan 0.000 0.432 19 P HA -0.138 nan 4.420 nan 0.000 0.219 19 P C 1.008 178.290 177.300 -0.030 0.000 1.146 19 P CA 1.369 64.445 63.100 -0.040 0.000 0.808 19 P CB 0.271 31.951 31.700 -0.034 0.000 0.779 20 S N -2.653 113.031 115.700 -0.027 0.000 2.603 20 S HA 0.012 4.482 4.470 0.000 0.000 0.220 20 S C 0.577 175.167 174.600 -0.018 0.000 0.967 20 S CA -0.061 58.126 58.200 -0.021 0.000 0.920 20 S CB -0.874 62.314 63.200 -0.019 0.000 0.773 20 S HN 0.033 nan 8.310 nan 0.000 0.529 21 D N 3.723 124.110 120.400 -0.022 0.000 2.424 21 D HA 0.249 4.890 4.640 0.000 0.000 0.244 21 D C 0.702 176.997 176.300 -0.008 0.000 1.134 21 D CA 0.478 54.466 54.000 -0.020 0.000 0.881 21 D CB 1.150 41.932 40.800 -0.031 0.000 1.191 21 D HN 0.461 nan 8.370 nan 0.000 0.445 22 T N -0.642 113.911 114.554 -0.001 0.000 2.849 22 T HA 0.186 4.536 4.350 0.000 0.000 0.284 22 T C 1.708 176.418 174.700 0.016 0.000 1.004 22 T CA -0.874 61.235 62.100 0.015 0.000 1.021 22 T CB 0.777 69.653 68.868 0.013 0.000 1.013 22 T HN 0.121 nan 8.240 nan 0.000 0.527 23 I N 1.150 121.743 120.570 0.039 0.000 2.361 23 I HA -0.083 4.087 4.170 0.000 0.000 0.251 23 I C 3.093 179.215 176.117 0.008 0.000 1.133 23 I CA 1.928 63.242 61.300 0.024 0.000 1.413 23 I CB -2.133 35.896 38.000 0.048 0.000 1.073 23 I HN 1.008 nan 8.210 nan 0.000 0.424 24 E N 1.331 121.539 120.200 0.014 0.000 2.110 24 E HA -0.238 4.112 4.350 0.000 0.000 0.193 24 E C 1.833 178.432 176.600 -0.002 0.000 0.988 24 E CA 1.690 58.094 56.400 0.007 0.000 0.804 24 E CB -1.350 28.355 29.700 0.009 0.000 0.745 24 E HN 0.691 nan 8.360 nan 0.000 0.458 25 N N -0.098 118.599 118.700 -0.004 0.000 2.120 25 N HA -0.101 4.639 4.740 0.000 0.000 0.188 25 N C 1.981 177.480 175.510 -0.017 0.000 1.024 25 N CA 1.331 54.374 53.050 -0.011 0.000 0.852 25 N CB -0.019 38.461 38.487 -0.013 0.000 1.003 25 N HN 0.279 nan 8.380 nan 0.000 0.424 26 V N 1.633 121.534 119.914 -0.021 0.000 2.343 26 V HA -0.212 3.908 4.120 0.000 0.000 0.247 26 V C 2.017 178.097 176.094 -0.025 0.000 1.051 26 V CA 1.599 63.880 62.300 -0.032 0.000 1.036 26 V CB -0.376 31.421 31.823 -0.043 0.000 0.654 26 V HN 0.277 nan 8.190 nan 0.000 0.451 27 K N 0.299 120.689 120.400 -0.017 0.000 2.097 27 K HA -0.077 4.243 4.320 0.000 0.000 0.205 27 K C 2.287 178.882 176.600 -0.009 0.000 1.050 27 K CA 1.340 57.621 56.287 -0.011 0.000 0.938 27 K CB -0.372 32.125 32.500 -0.006 0.000 0.718 27 K HN 0.474 nan 8.250 nan 0.000 0.442 28 A N 1.863 124.677 122.820 -0.009 0.000 1.933 28 A HA -0.181 4.139 4.320 0.000 0.000 0.218 28 A C 1.850 179.427 177.584 -0.011 0.000 1.175 28 A CA 1.431 53.463 52.037 -0.008 0.000 0.628 28 A CB -0.219 18.776 19.000 -0.008 0.000 0.814 28 A HN 0.181 nan 8.150 nan 0.000 0.444 29 K N -0.528 119.862 120.400 -0.016 0.000 2.097 29 K HA 0.035 4.355 4.320 0.000 0.000 0.205 29 K C 1.698 178.289 176.600 -0.016 0.000 1.050 29 K CA 1.281 57.556 56.287 -0.019 0.000 0.938 29 K CB -0.272 32.211 32.500 -0.028 0.000 0.718 29 K HN 0.525 nan 8.250 nan 0.000 0.442 30 I N 1.130 121.692 120.570 -0.014 0.000 2.315 30 I HA -0.280 3.890 4.170 0.000 0.000 0.248 30 I C 2.777 178.891 176.117 -0.004 0.000 1.117 30 I CA 1.116 62.411 61.300 -0.009 0.000 1.404 30 I CB -0.179 37.817 38.000 -0.008 0.000 1.071 30 I HN 0.268 nan 8.210 nan 0.000 0.419 31 Q N 0.973 120.770 119.800 -0.004 0.000 2.124 31 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 31 Q C 1.616 177.615 176.000 -0.002 0.000 0.977 31 Q CA 1.828 57.630 55.803 -0.002 0.000 0.850 31 Q CB 0.047 28.784 28.738 -0.002 0.000 0.901 31 Q HN 0.426 nan 8.270 nan 0.000 0.429 32 D N 0.413 120.811 120.400 -0.004 0.000 2.144 32 D HA -0.136 4.504 4.640 0.000 0.000 0.199 32 D C 1.554 177.853 176.300 -0.002 0.000 0.984 32 D CA 1.242 55.239 54.000 -0.004 0.000 0.834 32 D CB 0.054 40.849 40.800 -0.007 0.000 0.955 32 D HN 0.321 nan 8.370 nan 0.000 0.465 33 K N -0.084 120.315 120.400 -0.002 0.000 2.262 33 K HA 0.029 4.349 4.320 0.000 0.000 0.200 33 K C 1.265 177.867 176.600 0.004 0.000 1.049 33 K CA 0.616 56.903 56.287 0.001 0.000 0.979 33 K CB 0.525 33.026 32.500 0.001 0.000 0.773 33 K HN 0.009 nan 8.250 nan 0.000 0.474 34 E N -1.003 119.199 120.200 0.004 0.000 2.572 34 E HA 0.091 4.441 4.350 0.000 0.000 0.220 34 E C 0.859 177.462 176.600 0.005 0.000 0.945 34 E CA 0.453 56.857 56.400 0.006 0.000 1.070 34 E CB 1.490 31.195 29.700 0.008 0.000 1.090 34 E HN 0.371 nan 8.360 nan 0.000 0.506 35 G N 1.843 110.645 108.800 0.003 0.000 2.179 35 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 35 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 35 G C 0.296 175.198 174.900 0.003 0.000 0.977 35 G CA 0.131 45.233 45.100 0.003 0.000 0.641 35 G HN 0.177 nan 8.290 nan 0.000 0.533 36 I N 2.971 123.543 120.570 0.004 0.000 2.379 36 I HA 0.256 4.426 4.170 0.000 0.000 0.290 36 I C -1.442 174.677 176.117 0.003 0.000 1.063 36 I CA -2.944 58.359 61.300 0.004 0.000 1.351 36 I CB 0.321 38.325 38.000 0.006 0.000 1.410 36 I HN -0.013 nan 8.210 nan 0.000 0.505 37 P HA 0.145 nan 4.420 nan 0.000 0.269 37 P C -2.247 175.055 177.300 0.003 0.000 1.209 37 P CA -1.253 61.849 63.100 0.003 0.000 0.776 37 P CB 0.259 31.961 31.700 0.003 0.000 0.876 38 P HA -0.221 nan 4.420 nan 0.000 0.216 38 P C 1.293 178.596 177.300 0.004 0.000 1.150 38 P CA 1.751 64.853 63.100 0.002 0.000 0.843 38 P CB -0.263 31.438 31.700 0.002 0.000 0.787 39 D N -0.339 120.064 120.400 0.005 0.000 2.263 39 D HA -0.213 4.427 4.640 0.000 0.000 0.208 39 D C 1.391 177.695 176.300 0.006 0.000 0.971 39 D CA 1.204 55.208 54.000 0.006 0.000 0.867 39 D CB -0.760 40.043 40.800 0.006 0.000 0.929 39 D HN 0.309 nan 8.370 nan 0.000 0.492 40 Q N -0.287 119.516 119.800 0.006 0.000 2.360 40 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 40 Q C 0.246 176.251 176.000 0.008 0.000 0.915 40 Q CA 0.072 55.879 55.803 0.007 0.000 0.943 40 Q CB 0.437 29.179 28.738 0.006 0.000 1.064 40 Q HN 0.428 nan 8.270 nan 0.000 0.511 41 Q N 1.070 120.875 119.800 0.007 0.000 2.257 41 Q HA 0.368 4.708 4.340 0.000 0.000 0.255 41 Q C -0.637 175.368 176.000 0.008 0.000 0.920 41 Q CA -0.292 55.516 55.803 0.008 0.000 0.927 41 Q CB 1.641 30.382 28.738 0.005 0.000 1.229 41 Q HN -0.004 nan 8.270 nan 0.000 0.433 42 R N 3.700 124.207 120.500 0.011 0.000 2.409 42 R HA 0.417 4.758 4.340 0.000 0.000 0.313 42 R C -1.458 174.849 176.300 0.013 0.000 0.953 42 R CA -0.386 55.720 56.100 0.010 0.000 0.849 42 R CB 0.640 30.948 30.300 0.013 0.000 1.171 42 R HN 0.605 nan 8.270 nan 0.000 0.458 43 L N 5.536 126.758 121.223 -0.001 0.000 2.309 43 L HA 0.530 4.870 4.340 0.000 0.000 0.282 43 L C -0.358 176.509 176.870 -0.004 0.000 1.036 43 L CA -0.945 53.893 54.840 -0.002 0.000 0.806 43 L CB 1.667 43.706 42.059 -0.034 0.000 1.220 43 L HN 0.510 nan 8.230 nan 0.000 0.429 44 I N 3.122 123.723 120.570 0.051 0.000 2.545 44 I HA 0.374 4.544 4.170 0.000 0.000 0.292 44 I C -0.986 175.236 176.117 0.174 0.000 1.040 44 I CA -0.421 60.924 61.300 0.076 0.000 1.068 44 I CB 1.956 40.011 38.000 0.093 0.000 1.251 44 I HN 0.352 nan 8.210 nan 0.000 0.424 45 F N 5.415 125.333 119.950 -0.053 0.000 2.539 45 F HA 0.663 5.190 4.527 0.000 0.000 0.328 45 F C 0.674 176.483 175.800 0.016 0.000 1.148 45 F CA -0.655 57.332 58.000 -0.022 0.000 0.940 45 F CB 1.590 40.535 39.000 -0.091 0.000 1.194 45 F HN 0.731 nan 8.300 nan 0.000 0.438 46 A N 3.890 126.421 122.820 -0.482 0.000 2.822 46 A HA 0.125 4.445 4.320 0.000 0.000 0.287 46 A C 1.633 179.117 177.584 -0.167 0.000 1.479 46 A CA 1.456 53.246 52.037 -0.411 0.000 0.779 46 A CB -2.192 16.442 19.000 -0.611 0.000 1.022 46 A HN 2.696 nan 8.150 nan 0.000 0.532 47 G N -2.280 106.473 108.800 -0.079 0.000 2.148 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 47 G C -0.024 174.865 174.900 -0.019 0.000 0.981 47 G CA 0.982 46.055 45.100 -0.045 0.000 0.670 47 G HN 1.135 nan 8.290 nan 0.000 0.528 48 K N 0.428 120.825 120.400 -0.006 0.000 2.221 48 K HA 0.405 4.725 4.320 0.000 0.000 0.258 48 K C 0.248 176.843 176.600 -0.008 0.000 0.944 48 K CA -0.727 55.571 56.287 0.018 0.000 0.823 48 K CB 1.761 34.300 32.500 0.066 0.000 1.113 48 K HN 0.459 nan 8.250 nan 0.000 0.431 49 Q N 3.498 123.299 119.800 0.001 0.000 2.297 49 Q HA 0.151 4.491 4.340 0.000 0.000 0.267 49 Q C -0.772 175.181 176.000 -0.077 0.000 1.006 49 Q CA -0.167 55.624 55.803 -0.019 0.000 0.896 49 Q CB 0.467 29.212 28.738 0.012 0.000 1.186 49 Q HN 0.463 nan 8.270 nan 0.000 0.392 50 L N 4.023 125.147 121.223 -0.164 0.000 2.292 50 L HA 0.308 4.649 4.340 0.000 0.000 0.284 50 L C 0.113 176.967 176.870 -0.027 0.000 1.065 50 L CA -0.641 54.014 54.840 -0.309 0.000 0.806 50 L CB 1.041 42.851 42.059 -0.414 0.000 1.175 50 L HN 0.566 nan 8.230 nan 0.000 0.431 51 E N 2.105 122.400 120.200 0.157 0.000 2.259 51 E HA 0.050 4.401 4.350 0.000 0.000 0.281 51 E C 0.151 176.826 176.600 0.125 0.000 1.027 51 E CA -0.352 56.134 56.400 0.145 0.000 0.838 51 E CB 1.469 31.271 29.700 0.171 0.000 1.066 51 E HN 0.461 nan 8.360 nan 0.000 0.401 52 D N 2.786 123.228 120.400 0.069 0.000 2.170 52 D HA -0.181 4.459 4.640 0.000 0.000 0.193 52 D C 1.628 177.959 176.300 0.052 0.000 1.004 52 D CA 1.799 55.829 54.000 0.050 0.000 0.860 52 D CB -0.070 40.748 40.800 0.031 0.000 0.931 52 D HN 0.702 nan 8.370 nan 0.000 0.448 53 G N -0.217 108.615 108.800 0.053 0.000 2.650 53 G HA2 -0.097 3.863 3.960 0.000 0.000 0.214 53 G HA3 -0.097 3.863 3.960 0.000 0.000 0.214 53 G C 0.861 175.784 174.900 0.038 0.000 1.136 53 G CA -0.075 45.047 45.100 0.037 0.000 0.789 53 G HN 0.175 nan 8.290 nan 0.000 0.536 54 R N -0.101 120.442 120.500 0.072 0.000 2.541 54 R HA 0.508 4.848 4.340 0.000 0.000 0.263 54 R C 0.360 176.705 176.300 0.074 0.000 1.112 54 R CA -0.050 56.079 56.100 0.048 0.000 1.170 54 R CB 0.548 30.864 30.300 0.027 0.000 1.167 54 R HN 0.201 nan 8.270 nan 0.000 0.582 55 T N -2.393 112.179 114.554 0.030 0.000 2.948 55 T HA 0.291 4.641 4.350 0.000 0.000 0.285 55 T C 1.436 176.188 174.700 0.086 0.000 1.019 55 T CA -0.934 61.189 62.100 0.039 0.000 1.013 55 T CB 0.826 69.692 68.868 -0.003 0.000 1.117 55 T HN 0.406 nan 8.240 nan 0.000 0.533 56 L N 1.039 122.290 121.223 0.047 0.000 2.079 56 L HA -0.113 4.227 4.340 0.000 0.000 0.210 56 L C 3.126 180.005 176.870 0.015 0.000 1.081 56 L CA 1.772 56.627 54.840 0.025 0.000 0.752 56 L CB -0.745 41.280 42.059 -0.057 0.000 0.896 56 L HN 0.955 nan 8.230 nan 0.000 0.433 57 S N -1.266 114.427 115.700 -0.011 0.000 2.399 57 S HA -0.184 4.286 4.470 0.000 0.000 0.231 57 S C 1.512 176.091 174.600 -0.035 0.000 1.022 57 S CA 1.168 59.355 58.200 -0.021 0.000 0.983 57 S CB -0.389 62.795 63.200 -0.026 0.000 0.803 57 S HN 0.370 nan 8.310 nan 0.000 0.480 58 D N 0.741 121.094 120.400 -0.078 0.000 2.218 58 D HA -0.042 4.598 4.640 0.000 0.000 0.204 58 D C 0.792 176.923 176.300 -0.282 0.000 0.976 58 D CA 1.064 54.939 54.000 -0.209 0.000 0.853 58 D CB -0.294 40.305 40.800 -0.335 0.000 0.939 58 D HN 0.646 nan 8.370 nan 0.000 0.481 59 Y N -0.271 120.029 120.300 0.000 0.000 2.485 59 Y HA 0.100 4.650 4.550 0.000 0.000 0.260 59 Y C 0.648 176.590 175.900 0.071 0.000 1.173 59 Y CA -0.454 57.675 58.100 0.049 0.000 1.252 59 Y CB 0.171 38.653 38.460 0.038 0.000 1.123 59 Y HN -0.201 nan 8.280 nan 0.000 0.524 60 N N 1.101 119.872 118.700 0.118 0.000 2.735 60 N HA -0.236 4.504 4.740 0.000 0.000 0.248 60 N C -0.818 174.720 175.510 0.047 0.000 1.083 60 N CA 0.381 53.490 53.050 0.098 0.000 0.703 60 N CB -1.455 37.122 38.487 0.150 0.000 1.005 60 N HN 0.410 nan 8.380 nan 0.000 0.550 61 I N 1.168 121.660 120.570 -0.131 0.000 2.379 61 I HA 0.052 4.222 4.170 0.000 0.000 0.290 61 I C 1.110 177.121 176.117 -0.177 0.000 1.063 61 I CA 0.032 61.092 61.300 -0.399 0.000 1.351 61 I CB 0.666 38.320 38.000 -0.577 0.000 1.410 61 I HN 0.188 nan 8.210 nan 0.000 0.505 62 Q N 5.502 125.240 119.800 -0.103 0.000 2.427 62 Q HA 0.369 4.709 4.340 0.000 0.000 0.232 62 Q C -0.394 175.573 176.000 -0.054 0.000 1.018 62 Q CA -1.164 54.612 55.803 -0.045 0.000 0.965 62 Q CB 1.420 30.166 28.738 0.014 0.000 1.232 62 Q HN 0.484 nan 8.270 nan 0.000 0.510 63 K N 0.718 121.096 120.400 -0.036 0.000 2.489 63 K HA -0.069 4.251 4.320 0.000 0.000 0.278 63 K C -0.506 176.088 176.600 -0.010 0.000 1.000 63 K CA 0.322 56.581 56.287 -0.047 0.000 1.012 63 K CB 0.402 32.885 32.500 -0.028 0.000 0.903 63 K HN 0.600 nan 8.250 nan 0.000 0.485 64 E N -0.326 119.840 120.200 -0.057 0.000 3.286 64 E HA -0.192 4.158 4.350 0.000 0.000 0.292 64 E C -0.761 175.961 176.600 0.205 0.000 0.928 64 E CA 0.767 57.219 56.400 0.087 0.000 0.982 64 E CB -1.402 28.444 29.700 0.243 0.000 1.500 64 E HN 0.750 nan 8.360 nan 0.000 0.441 65 S N 0.429 116.175 115.700 0.076 0.000 2.584 65 S HA 0.243 4.713 4.470 0.000 0.000 0.270 65 S C 0.332 175.046 174.600 0.189 0.000 1.346 65 S CA 0.103 58.393 58.200 0.150 0.000 1.018 65 S CB 1.334 64.541 63.200 0.011 0.000 0.899 65 S HN 0.144 nan 8.310 nan 0.000 0.542 66 T N 3.063 117.767 114.554 0.250 0.000 2.797 66 T HA 0.547 4.897 4.350 0.000 0.000 0.279 66 T C -0.437 174.328 174.700 0.108 0.000 0.991 66 T CA -0.478 61.715 62.100 0.156 0.000 0.979 66 T CB 0.417 69.327 68.868 0.071 0.000 0.943 66 T HN 0.322 nan 8.240 nan 0.000 0.444 67 L N 2.800 124.009 121.223 -0.022 0.000 2.322 67 L HA 0.580 4.920 4.340 0.000 0.000 0.269 67 L C -0.067 176.659 176.870 -0.240 0.000 1.012 67 L CA -1.199 53.634 54.840 -0.012 0.000 0.815 67 L CB 1.526 43.580 42.059 -0.008 0.000 1.295 67 L HN 0.541 nan 8.230 nan 0.000 0.438 68 H N 2.071 121.191 119.070 0.082 0.000 2.469 68 H HA 0.397 4.953 4.556 0.000 0.000 0.342 68 H C -1.064 174.282 175.328 0.030 0.000 1.115 68 H CA -0.690 55.387 56.048 0.049 0.000 1.204 68 H CB 2.842 32.624 29.762 0.033 0.000 1.492 68 H HN 0.198 nan 8.280 nan 0.000 0.499 69 L N 4.073 125.366 121.223 0.116 0.000 2.287 69 L HA 0.328 4.668 4.340 0.000 0.000 0.287 69 L C -1.091 175.819 176.870 0.067 0.000 1.022 69 L CA -0.543 54.338 54.840 0.068 0.000 0.814 69 L CB 1.042 43.125 42.059 0.039 0.000 1.217 69 L HN 0.282 nan 8.230 nan 0.000 0.420 70 V N 6.419 126.363 119.914 0.050 0.000 2.435 70 V HA 0.417 4.537 4.120 0.000 0.000 0.290 70 V C 0.014 176.122 176.094 0.024 0.000 1.030 70 V CA -0.615 61.706 62.300 0.035 0.000 0.881 70 V CB 1.682 33.521 31.823 0.027 0.000 0.983 70 V HN 0.589 nan 8.190 nan 0.000 0.445 71 L N 5.868 127.103 121.223 0.020 0.000 2.257 71 L HA 0.515 4.855 4.340 0.000 0.000 0.290 71 L C 0.570 177.447 176.870 0.011 0.000 1.044 71 L CA -0.546 54.302 54.840 0.015 0.000 0.810 71 L CB 0.726 42.793 42.059 0.014 0.000 1.193 71 L HN 0.471 nan 8.230 nan 0.000 0.425 72 R N 5.168 125.674 120.500 0.010 0.000 3.701 72 R HA 0.371 4.711 4.340 0.000 0.000 0.210 72 R C -0.491 175.814 176.300 0.007 0.000 1.598 72 R CA -0.136 55.969 56.100 0.008 0.000 1.427 72 R CB -0.393 29.912 30.300 0.008 0.000 1.339 72 R HN 0.563 nan 8.270 nan 0.000 0.720 73 L N 1.423 122.650 121.223 0.007 0.000 2.375 73 L HA 0.490 4.830 4.340 0.000 0.000 0.268 73 L C 0.732 177.605 176.870 0.005 0.000 1.058 73 L CA -0.799 54.044 54.840 0.006 0.000 0.803 73 L CB 1.067 43.130 42.059 0.006 0.000 1.212 73 L HN 0.125 nan 8.230 nan 0.000 0.451 74 R N 0.202 120.705 120.500 0.005 0.000 2.393 74 R HA 0.581 4.921 4.340 0.000 0.000 0.310 74 R C -0.131 176.171 176.300 0.004 0.000 0.968 74 R CA -0.431 55.672 56.100 0.004 0.000 0.867 74 R CB 1.798 32.100 30.300 0.004 0.000 1.124 74 R HN 0.807 nan 8.270 nan 0.000 0.450 75 G N 0.000 108.802 108.800 0.003 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 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925