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 3kyc_1_D DATA FIRST_RESID 19 DATA SEQUENCE GEYIKLKVIG QDSSEIHFKV KMTTHLKKLK ESYCQRQGVP MNSLRFLFEG DATA SEQUENCE QRIADNHTPK ELGMEEEDVI EVYQEQCGG 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 19 G C 0.000 174.862 174.900 -0.063 0.000 0.946 19 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 20 E N -1.345 118.806 120.200 -0.083 0.000 2.285 20 E HA 0.658 5.007 4.350 -0.001 0.000 0.254 20 E C -1.170 175.357 176.600 -0.123 0.000 1.011 20 E CA -0.707 55.693 56.400 0.001 0.000 0.873 20 E CB 1.728 31.447 29.700 0.031 0.000 1.229 20 E HN 0.366 nan 8.360 nan 0.000 0.422 21 Y N 0.005 120.304 120.300 -0.003 0.000 2.487 21 Y HA 0.437 4.987 4.550 -0.001 0.000 0.337 21 Y C 0.050 175.953 175.900 0.005 0.000 1.076 21 Y CA -0.684 57.417 58.100 0.001 0.000 1.115 21 Y CB 1.477 39.941 38.460 0.007 0.000 1.235 21 Y HN 0.319 nan 8.280 nan 0.000 0.468 22 I N -0.465 120.184 120.570 0.131 0.000 2.730 22 I HA 0.547 4.716 4.170 -0.001 0.000 0.298 22 I C -0.962 175.234 176.117 0.131 0.000 1.089 22 I CA -1.373 59.987 61.300 0.099 0.000 1.041 22 I CB 2.090 40.108 38.000 0.030 0.000 1.235 22 I HN 0.300 nan 8.210 nan 0.000 0.423 23 K N 5.255 125.728 120.400 0.122 0.000 2.312 23 K HA 0.545 4.864 4.320 -0.001 0.000 0.287 23 K C -1.344 175.337 176.600 0.135 0.000 1.062 23 K CA -0.351 56.025 56.287 0.147 0.000 0.934 23 K CB 0.875 33.454 32.500 0.132 0.000 1.027 23 K HN 0.642 nan 8.250 nan 0.000 0.478 24 L N 4.443 125.763 121.223 0.161 0.000 2.354 24 L HA 0.472 4.811 4.340 -0.001 0.000 0.269 24 L C -0.280 176.676 176.870 0.144 0.000 1.005 24 L CA -0.841 54.066 54.840 0.112 0.000 0.819 24 L CB 1.929 44.022 42.059 0.056 0.000 1.311 24 L HN 0.532 nan 8.230 nan 0.000 0.423 25 K N 1.584 122.013 120.400 0.047 0.000 2.345 25 K HA 0.662 4.981 4.320 -0.001 0.000 0.255 25 K C -1.440 175.164 176.600 0.007 0.000 0.934 25 K CA -0.768 55.467 56.287 -0.086 0.000 0.801 25 K CB 2.374 34.645 32.500 -0.382 0.000 1.137 25 K HN 0.238 nan 8.250 nan 0.000 0.424 26 V N 4.613 124.575 119.914 0.080 0.000 2.350 26 V HA 0.290 4.409 4.120 -0.001 0.000 0.276 26 V C -0.378 175.725 176.094 0.014 0.000 1.028 26 V CA -0.753 61.593 62.300 0.078 0.000 0.860 26 V CB 0.561 32.520 31.823 0.227 0.000 0.990 26 V HN 0.643 nan 8.190 nan 0.000 0.453 27 I N 4.130 124.662 120.570 -0.064 0.000 2.392 27 I HA 0.669 4.838 4.170 -0.001 0.000 0.295 27 I C 0.928 176.957 176.117 -0.147 0.000 0.985 27 I CA 0.128 61.387 61.300 -0.069 0.000 1.221 27 I CB 1.479 39.445 38.000 -0.057 0.000 1.366 27 I HN 0.624 nan 8.210 nan 0.000 0.467 28 G N 3.237 111.995 108.800 -0.071 0.000 2.477 28 G HA2 0.312 4.271 3.960 -0.001 0.000 0.304 28 G HA3 0.312 4.271 3.960 -0.001 0.000 0.304 28 G C 0.219 175.076 174.900 -0.072 0.000 1.175 28 G CA -0.402 44.640 45.100 -0.097 0.000 0.907 28 G HN 0.707 nan 8.290 nan 0.000 0.509 29 Q N -0.041 119.725 119.800 -0.058 0.000 2.096 29 Q HA -0.138 4.201 4.340 -0.001 0.000 0.204 29 Q C 1.408 177.428 176.000 0.033 0.000 0.982 29 Q CA 1.514 57.338 55.803 0.035 0.000 0.850 29 Q CB -0.069 28.721 28.738 0.087 0.000 0.901 29 Q HN 0.827 nan 8.270 nan 0.000 0.422 30 D N 0.592 121.007 120.400 0.025 0.000 2.629 30 D HA -0.064 4.575 4.640 -0.001 0.000 0.259 30 D C -0.343 175.971 176.300 0.024 0.000 1.305 30 D CA 0.237 54.252 54.000 0.026 0.000 0.937 30 D CB -0.215 40.601 40.800 0.028 0.000 1.055 30 D HN -0.134 nan 8.370 nan 0.000 0.471 31 S N 0.099 115.812 115.700 0.021 0.000 3.266 31 S HA -0.214 4.255 4.470 -0.001 0.000 0.246 31 S C 0.441 175.055 174.600 0.023 0.000 0.572 31 S CA 0.621 58.832 58.200 0.019 0.000 1.337 31 S CB -1.275 61.938 63.200 0.021 0.000 0.741 31 S HN 0.668 nan 8.310 nan 0.000 0.338 32 S N 0.791 116.510 115.700 0.031 0.000 2.632 32 S HA 0.445 4.914 4.470 -0.001 0.000 0.267 32 S C -0.145 174.482 174.600 0.045 0.000 1.276 32 S CA -0.446 57.781 58.200 0.044 0.000 0.998 32 S CB 1.265 64.505 63.200 0.067 0.000 0.953 32 S HN 0.587 nan 8.310 nan 0.000 0.547 33 E N 2.006 122.233 120.200 0.044 0.000 2.874 33 E HA 0.258 4.607 4.350 -0.001 0.000 0.320 33 E C -1.273 175.312 176.600 -0.024 0.000 1.141 33 E CA -0.464 55.941 56.400 0.007 0.000 0.774 33 E CB 0.355 30.054 29.700 -0.002 0.000 1.542 33 E HN 0.571 nan 8.360 nan 0.000 0.380 34 I N 2.745 123.329 120.570 0.023 0.000 2.395 34 I HA 0.248 4.417 4.170 -0.001 0.000 0.289 34 I C 0.379 176.348 176.117 -0.246 0.000 1.023 34 I CA -0.322 60.939 61.300 -0.064 0.000 1.350 34 I CB 0.257 38.289 38.000 0.054 0.000 1.409 34 I HN 0.457 nan 8.210 nan 0.000 0.507 35 H N 5.658 124.547 119.070 -0.302 0.000 2.472 35 H HA 0.624 5.180 4.556 -0.001 0.000 0.335 35 H C -1.032 173.961 175.328 -0.559 0.000 1.136 35 H CA 0.077 55.982 56.048 -0.239 0.000 1.264 35 H CB 1.313 31.002 29.762 -0.123 0.000 1.486 35 H HN 0.325 nan 8.280 nan 0.000 0.517 36 F N 0.511 120.560 119.950 0.165 0.000 2.578 36 F HA 0.314 4.840 4.527 -0.002 0.000 0.311 36 F C -0.216 175.649 175.800 0.107 0.000 1.094 36 F CA -0.976 57.092 58.000 0.113 0.000 0.923 36 F CB 1.818 40.867 39.000 0.080 0.000 1.230 36 F HN 0.280 nan 8.300 nan 0.000 0.450 37 K N 2.945 123.525 120.400 0.300 0.000 2.263 37 K HA 0.710 5.029 4.320 -0.001 0.000 0.272 37 K C -1.481 175.307 176.600 0.313 0.000 1.033 37 K CA -0.564 55.875 56.287 0.254 0.000 0.884 37 K CB 1.322 33.915 32.500 0.156 0.000 1.107 37 K HN 0.575 nan 8.250 nan 0.000 0.460 38 V N 1.560 121.632 119.914 0.262 0.000 2.789 38 V HA 0.487 4.607 4.120 -0.001 0.000 0.311 38 V C -1.105 174.912 176.094 -0.129 0.000 1.073 38 V CA -1.040 61.328 62.300 0.113 0.000 0.921 38 V CB 1.760 33.580 31.823 -0.005 0.000 1.009 38 V HN 0.774 nan 8.190 nan 0.000 0.426 39 K N 3.525 123.651 120.400 -0.456 0.000 2.339 39 K HA 0.279 4.598 4.320 -0.001 0.000 0.286 39 K C 0.901 177.268 176.600 -0.389 0.000 1.050 39 K CA -0.482 55.306 56.287 -0.831 0.000 0.956 39 K CB 1.248 33.212 32.500 -0.893 0.000 0.990 39 K HN 0.926 nan 8.250 nan 0.000 0.475 40 M N 2.823 122.237 119.600 -0.311 0.000 2.419 40 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 40 M C 1.528 177.740 176.300 -0.148 0.000 1.073 40 M CA 1.994 57.187 55.300 -0.179 0.000 1.056 40 M CB -0.113 32.409 32.600 -0.129 0.000 1.394 40 M HN 0.757 nan 8.290 nan 0.000 0.444 41 T N -4.587 109.860 114.554 -0.179 0.000 3.086 41 T HA 0.144 4.493 4.350 -0.001 0.000 0.250 41 T C 0.693 175.291 174.700 -0.169 0.000 1.074 41 T CA 0.000 62.014 62.100 -0.144 0.000 0.988 41 T CB -0.709 68.070 68.868 -0.148 0.000 0.988 41 T HN 0.231 nan 8.240 nan 0.000 0.530 42 T N 3.235 117.681 114.554 -0.180 0.000 2.940 42 T HA 0.090 4.439 4.350 -0.001 0.000 0.309 42 T C -0.247 174.405 174.700 -0.081 0.000 1.056 42 T CA -0.142 61.850 62.100 -0.180 0.000 1.137 42 T CB 0.151 68.929 68.868 -0.150 0.000 0.976 42 T HN 0.356 nan 8.240 nan 0.000 0.547 43 H N 2.930 121.954 119.070 -0.078 0.000 2.878 43 H HA 0.139 4.694 4.556 -0.001 0.000 0.290 43 H C 1.117 176.385 175.328 -0.100 0.000 1.065 43 H CA -0.860 55.146 56.048 -0.071 0.000 1.477 43 H CB 0.176 29.903 29.762 -0.059 0.000 1.484 43 H HN 0.514 nan 8.280 nan 0.000 0.504 44 L N 2.715 123.950 121.223 0.019 0.000 2.447 44 L HA -0.193 4.146 4.340 -0.001 0.000 0.225 44 L C 2.486 179.250 176.870 -0.176 0.000 1.148 44 L CA 1.080 55.856 54.840 -0.107 0.000 0.808 44 L CB -0.104 41.889 42.059 -0.110 0.000 0.928 44 L HN 0.519 nan 8.230 nan 0.000 0.448 45 K N 0.058 120.396 120.400 -0.103 0.000 2.097 45 K HA -0.211 4.108 4.320 -0.001 0.000 0.206 45 K C 2.132 178.653 176.600 -0.131 0.000 1.049 45 K CA 1.106 57.319 56.287 -0.123 0.000 0.933 45 K CB 0.096 32.562 32.500 -0.056 0.000 0.717 45 K HN 0.044 nan 8.250 nan 0.000 0.442 46 K N 1.111 121.456 120.400 -0.092 0.000 2.097 46 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 46 K C 2.122 178.623 176.600 -0.164 0.000 1.049 46 K CA 1.152 57.384 56.287 -0.092 0.000 0.933 46 K CB -0.358 32.104 32.500 -0.063 0.000 0.717 46 K HN 0.326 nan 8.250 nan 0.000 0.442 47 L N 1.193 122.263 121.223 -0.255 0.000 2.056 47 L HA -0.186 4.153 4.340 -0.001 0.000 0.207 47 L C 2.175 178.761 176.870 -0.473 0.000 1.078 47 L CA 1.504 56.093 54.840 -0.419 0.000 0.749 47 L CB -0.107 41.674 42.059 -0.463 0.000 0.901 47 L HN 0.063 nan 8.230 nan 0.000 0.433 48 K N -0.262 119.825 120.400 -0.522 0.000 2.057 48 K HA -0.222 4.097 4.320 -0.001 0.000 0.207 48 K C 1.995 178.514 176.600 -0.136 0.000 1.049 48 K CA 1.924 57.846 56.287 -0.609 0.000 0.931 48 K CB -0.153 31.972 32.500 -0.625 0.000 0.714 48 K HN 0.414 nan 8.250 nan 0.000 0.440 49 E N 0.401 120.538 120.200 -0.106 0.000 2.051 49 E HA -0.168 4.181 4.350 -0.001 0.000 0.192 49 E C 2.157 178.768 176.600 0.019 0.000 0.991 49 E CA 1.052 57.445 56.400 -0.011 0.000 0.799 49 E CB -0.032 29.655 29.700 -0.020 0.000 0.748 49 E HN 0.128 nan 8.360 nan 0.000 0.449 50 S N -0.274 115.409 115.700 -0.029 0.000 2.369 50 S HA -0.280 4.189 4.470 -0.001 0.000 0.225 50 S C 1.827 176.515 174.600 0.147 0.000 1.043 50 S CA 1.702 59.920 58.200 0.030 0.000 1.074 50 S CB -0.482 62.665 63.200 -0.088 0.000 0.962 50 S HN 0.401 nan 8.310 nan 0.000 0.433 51 Y N 1.394 121.691 120.300 -0.004 0.000 2.053 51 Y HA -0.268 4.282 4.550 -0.001 0.000 0.277 51 Y C 2.745 178.769 175.900 0.207 0.000 1.159 51 Y CA 1.975 60.207 58.100 0.221 0.000 1.125 51 Y CB -0.914 37.708 38.460 0.269 0.000 0.969 51 Y HN 0.421 nan 8.280 nan 0.000 0.492 52 C N -0.061 119.398 119.300 0.266 0.000 2.419 52 C HA -0.170 4.289 4.460 -0.001 0.000 0.281 52 C C 2.635 177.648 174.990 0.038 0.000 1.336 52 C CA 1.242 60.356 59.018 0.161 0.000 1.770 52 C CB -1.326 26.537 27.740 0.206 0.000 1.929 52 C HN 0.651 nan 8.230 nan 0.000 0.509 53 Q N 0.509 120.335 119.800 0.043 0.000 2.020 53 Q HA -0.073 4.266 4.340 -0.001 0.000 0.198 53 Q C 2.475 178.470 176.000 -0.008 0.000 0.974 53 Q CA 0.981 56.799 55.803 0.025 0.000 0.829 53 Q CB -0.178 28.586 28.738 0.043 0.000 0.894 53 Q HN 0.517 nan 8.270 nan 0.000 0.433 54 R N -0.130 120.363 120.500 -0.012 0.000 2.357 54 R HA -0.103 4.236 4.340 -0.001 0.000 0.202 54 R C 0.905 177.129 176.300 -0.126 0.000 1.047 54 R CA 0.819 56.892 56.100 -0.045 0.000 1.034 54 R CB 0.303 30.600 30.300 -0.005 0.000 0.875 54 R HN 0.168 nan 8.270 nan 0.000 0.473 55 Q N -1.429 118.268 119.800 -0.171 0.000 2.140 55 Q HA 0.176 4.515 4.340 -0.001 0.000 0.227 55 Q C -0.280 175.666 176.000 -0.090 0.000 0.798 55 Q CA 0.519 56.203 55.803 -0.198 0.000 0.987 55 Q CB 1.402 29.884 28.738 -0.427 0.000 1.161 55 Q HN 0.341 nan 8.270 nan 0.000 0.480 56 G N 0.933 109.704 108.800 -0.050 0.000 2.274 56 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.251 56 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.251 56 G C -0.361 174.542 174.900 0.005 0.000 0.836 56 G CA 0.624 45.717 45.100 -0.013 0.000 1.246 56 G HN 0.729 nan 8.290 nan 0.000 0.355 57 V N 0.103 120.034 119.914 0.028 0.000 2.969 57 V HA 0.847 4.966 4.120 -0.001 0.000 0.304 57 V C -2.251 173.885 176.094 0.069 0.000 1.192 57 V CA -2.381 59.951 62.300 0.054 0.000 0.962 57 V CB 2.358 34.230 31.823 0.081 0.000 1.045 57 V HN 0.415 nan 8.190 nan 0.000 0.428 58 P HA 0.314 nan 4.420 nan 0.000 0.275 58 P C 0.644 177.996 177.300 0.086 0.000 1.227 58 P CA -0.388 62.749 63.100 0.062 0.000 0.781 58 P CB 1.087 32.815 31.700 0.047 0.000 0.906 59 M N 4.045 123.700 119.600 0.090 0.000 3.903 59 M HA -0.268 4.212 4.480 -0.001 0.000 0.297 59 M C 0.518 176.894 176.300 0.126 0.000 1.035 59 M CA 2.105 57.476 55.300 0.118 0.000 1.052 59 M CB -2.037 30.614 32.600 0.087 0.000 1.178 59 M HN 0.358 nan 8.290 nan 0.000 0.648 60 N N -0.172 118.584 118.700 0.094 0.000 2.715 60 N HA 0.034 4.773 4.740 -0.001 0.000 0.254 60 N C 0.260 175.814 175.510 0.074 0.000 1.306 60 N CA 0.424 53.529 53.050 0.091 0.000 0.956 60 N CB -0.404 38.125 38.487 0.069 0.000 1.296 60 N HN 0.505 nan 8.380 nan 0.000 0.512 61 S N -1.008 114.741 115.700 0.081 0.000 2.577 61 S HA 0.232 4.701 4.470 -0.001 0.000 0.219 61 S C 0.299 174.926 174.600 0.045 0.000 0.962 61 S CA -0.293 57.943 58.200 0.060 0.000 0.921 61 S CB 0.248 63.484 63.200 0.060 0.000 0.789 61 S HN 0.165 nan 8.310 nan 0.000 0.497 62 L N 0.483 121.737 121.223 0.052 0.000 2.341 62 L HA 0.664 5.003 4.340 -0.001 0.000 0.254 62 L C -0.447 176.417 176.870 -0.011 0.000 1.040 62 L CA -1.062 53.758 54.840 -0.034 0.000 0.837 62 L CB 2.257 44.248 42.059 -0.114 0.000 1.425 62 L HN 0.090 nan 8.230 nan 0.000 0.414 63 R N 0.918 121.334 120.500 -0.140 0.000 2.510 63 R HA 0.445 4.785 4.340 -0.001 0.000 0.287 63 R C -2.215 173.999 176.300 -0.144 0.000 1.084 63 R CA -0.438 55.657 56.100 -0.009 0.000 0.934 63 R CB 1.429 31.768 30.300 0.067 0.000 1.201 63 R HN 0.354 nan 8.270 nan 0.000 0.431 64 F N 4.495 124.433 119.950 -0.019 0.000 2.415 64 F HA 0.443 4.969 4.527 -0.002 0.000 0.348 64 F C -0.232 175.568 175.800 -0.000 0.000 1.119 64 F CA -0.747 57.210 58.000 -0.072 0.000 1.069 64 F CB 1.383 40.318 39.000 -0.109 0.000 1.124 64 F HN 0.243 nan 8.300 nan 0.000 0.472 65 L N 4.565 125.876 121.223 0.146 0.000 2.341 65 L HA 0.450 4.789 4.340 -0.001 0.000 0.278 65 L C -1.124 175.874 176.870 0.214 0.000 1.005 65 L CA -0.645 54.299 54.840 0.173 0.000 0.818 65 L CB 1.357 43.548 42.059 0.221 0.000 1.259 65 L HN 0.402 nan 8.230 nan 0.000 0.418 66 F N 3.248 123.205 119.950 0.012 0.000 2.426 66 F HA 0.407 4.934 4.527 0.000 0.000 0.348 66 F C 0.390 176.186 175.800 -0.006 0.000 1.124 66 F CA -1.016 56.977 58.000 -0.011 0.000 1.008 66 F CB 0.620 39.592 39.000 -0.047 0.000 1.139 66 F HN 0.711 nan 8.300 nan 0.000 0.452 67 E N 4.329 124.200 120.200 -0.550 0.000 2.332 67 E HA -0.215 4.134 4.350 -0.001 0.000 0.162 67 E C 1.213 177.685 176.600 -0.214 0.000 1.637 67 E CA 0.721 56.836 56.400 -0.474 0.000 0.654 67 E CB -1.093 28.161 29.700 -0.744 0.000 1.072 67 E HN 1.219 nan 8.360 nan 0.000 0.336 68 G N 1.222 109.971 108.800 -0.084 0.000 2.249 68 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.273 68 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.273 68 G C 0.318 175.212 174.900 -0.008 0.000 0.995 68 G CA 1.424 46.509 45.100 -0.025 0.000 0.671 68 G HN 0.433 nan 8.290 nan 0.000 0.539 69 Q N -0.655 119.135 119.800 -0.017 0.000 2.293 69 Q HA 0.658 4.997 4.340 -0.001 0.000 0.261 69 Q C 0.584 176.618 176.000 0.056 0.000 0.960 69 Q CA -0.901 54.908 55.803 0.010 0.000 0.882 69 Q CB 0.819 29.546 28.738 -0.017 0.000 1.275 69 Q HN 0.422 nan 8.270 nan 0.000 0.445 70 R N 2.313 122.857 120.500 0.073 0.000 2.705 70 R HA 0.033 4.372 4.340 -0.001 0.000 0.264 70 R C -0.787 175.573 176.300 0.100 0.000 0.988 70 R CA 0.831 56.994 56.100 0.106 0.000 1.103 70 R CB 0.241 30.605 30.300 0.107 0.000 0.950 70 R HN 0.667 nan 8.270 nan 0.000 0.427 71 I N 3.399 124.050 120.570 0.135 0.000 2.439 71 I HA 0.336 4.506 4.170 -0.001 0.000 0.283 71 I C -0.129 176.126 176.117 0.231 0.000 1.023 71 I CA -0.784 60.593 61.300 0.129 0.000 1.100 71 I CB 1.824 39.846 38.000 0.037 0.000 1.238 71 I HN 0.700 nan 8.210 nan 0.000 0.445 72 A N 3.730 126.814 122.820 0.441 0.000 2.286 72 A HA 0.313 4.632 4.320 -0.001 0.000 0.286 72 A C 0.703 178.323 177.584 0.061 0.000 1.097 72 A CA -0.363 51.765 52.037 0.153 0.000 0.821 72 A CB 0.298 19.303 19.000 0.010 0.000 1.076 72 A HN 0.826 nan 8.150 nan 0.000 0.490 73 D N 0.484 120.874 120.400 -0.016 0.000 2.244 73 D HA -0.192 4.448 4.640 -0.001 0.000 0.197 73 D C 0.975 177.223 176.300 -0.087 0.000 1.006 73 D CA 2.202 56.169 54.000 -0.055 0.000 0.888 73 D CB 0.112 40.875 40.800 -0.061 0.000 0.912 73 D HN 0.551 nan 8.370 nan 0.000 0.452 74 N N -1.032 117.580 118.700 -0.148 0.000 2.197 74 N HA -0.032 4.708 4.740 -0.001 0.000 0.201 74 N C -0.011 175.401 175.510 -0.163 0.000 1.148 74 N CA -0.084 52.789 53.050 -0.295 0.000 0.883 74 N CB 0.405 38.655 38.487 -0.395 0.000 1.012 74 N HN 0.240 nan 8.380 nan 0.000 0.507 75 H N 1.107 120.125 119.070 -0.085 0.000 3.044 75 H HA 0.021 4.577 4.556 -0.001 0.000 0.356 75 H C 0.084 175.407 175.328 -0.009 0.000 1.134 75 H CA 1.049 57.075 56.048 -0.037 0.000 1.387 75 H CB 0.734 30.480 29.762 -0.027 0.000 1.325 75 H HN -0.106 nan 8.280 nan 0.000 0.609 76 T N 3.158 117.812 114.554 0.166 0.000 2.909 76 T HA 0.175 4.524 4.350 -0.001 0.000 0.299 76 T C -1.703 172.991 174.700 -0.009 0.000 1.073 76 T CA -1.273 60.869 62.100 0.071 0.000 0.999 76 T CB 2.037 70.958 68.868 0.089 0.000 1.098 76 T HN 0.329 nan 8.240 nan 0.000 0.477 77 P HA -0.151 nan 4.420 nan 0.000 0.218 77 P C 1.557 178.810 177.300 -0.079 0.000 1.148 77 P CA 0.994 64.020 63.100 -0.123 0.000 0.822 77 P CB 0.181 31.797 31.700 -0.140 0.000 0.784 78 K N 0.868 121.240 120.400 -0.048 0.000 1.985 78 K HA -0.204 4.116 4.320 -0.001 0.000 0.210 78 K C 1.712 178.317 176.600 0.007 0.000 1.047 78 K CA 1.756 58.031 56.287 -0.021 0.000 0.932 78 K CB -1.094 31.394 32.500 -0.020 0.000 0.716 78 K HN 0.110 nan 8.250 nan 0.000 0.439 79 E N 0.997 121.214 120.200 0.029 0.000 2.097 79 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 79 E C 2.125 178.765 176.600 0.066 0.000 1.000 79 E CA 1.572 58.010 56.400 0.063 0.000 0.804 79 E CB -0.282 29.486 29.700 0.114 0.000 0.740 79 E HN 0.372 nan 8.360 nan 0.000 0.454 80 L N 0.006 121.254 121.223 0.040 0.000 2.599 80 L HA 0.117 4.457 4.340 -0.001 0.000 0.230 80 L C 0.940 177.878 176.870 0.113 0.000 1.141 80 L CA 0.162 55.037 54.840 0.058 0.000 0.877 80 L CB -0.301 41.753 42.059 -0.007 0.000 1.009 80 L HN 0.154 nan 8.230 nan 0.000 0.447 81 G N 1.446 110.281 108.800 0.058 0.000 2.381 81 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.281 81 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.281 81 G C -0.136 174.813 174.900 0.081 0.000 0.984 81 G CA -0.085 45.055 45.100 0.066 0.000 1.339 81 G HN 0.196 nan 8.290 nan 0.000 0.485 82 M N 0.708 120.293 119.600 -0.025 0.000 2.238 82 M HA 0.423 4.902 4.480 -0.001 0.000 0.350 82 M C 0.548 176.825 176.300 -0.038 0.000 1.138 82 M CA -0.447 54.789 55.300 -0.107 0.000 1.040 82 M CB 1.682 34.099 32.600 -0.306 0.000 1.639 82 M HN 0.440 nan 8.290 nan 0.000 0.451 83 E N 0.933 121.138 120.200 0.008 0.000 2.302 83 E HA 0.248 4.597 4.350 -0.001 0.000 0.255 83 E C -0.687 175.923 176.600 0.017 0.000 1.099 83 E CA -0.748 55.668 56.400 0.027 0.000 0.929 83 E CB 0.964 30.701 29.700 0.061 0.000 1.203 83 E HN 0.484 nan 8.360 nan 0.000 0.459 84 E N 0.640 120.860 120.200 0.033 0.000 2.408 84 E HA -0.111 4.238 4.350 -0.001 0.000 0.259 84 E C -0.152 176.483 176.600 0.057 0.000 1.110 84 E CA 0.343 56.770 56.400 0.045 0.000 0.929 84 E CB 0.332 30.060 29.700 0.047 0.000 0.971 84 E HN 0.452 nan 8.360 nan 0.000 0.438 85 E N 0.333 120.576 120.200 0.072 0.000 3.812 85 E HA -0.251 4.099 4.350 -0.001 0.000 0.321 85 E C -0.428 176.226 176.600 0.090 0.000 0.674 85 E CA 1.464 57.917 56.400 0.090 0.000 1.113 85 E CB -1.232 28.516 29.700 0.081 0.000 1.602 85 E HN 0.687 nan 8.360 nan 0.000 0.440 86 D N -0.348 120.100 120.400 0.079 0.000 2.351 86 D HA 0.079 4.719 4.640 -0.001 0.000 0.232 86 D C 0.188 176.549 176.300 0.102 0.000 1.275 86 D CA 0.525 54.592 54.000 0.110 0.000 0.882 86 D CB 0.503 41.340 40.800 0.061 0.000 1.221 86 D HN -0.101 nan 8.370 nan 0.000 0.485 87 V N 1.553 121.581 119.914 0.191 0.000 2.656 87 V HA 0.461 4.580 4.120 -0.001 0.000 0.307 87 V C -0.011 176.212 176.094 0.216 0.000 1.051 87 V CA -0.634 61.755 62.300 0.149 0.000 0.893 87 V CB 1.743 33.635 31.823 0.114 0.000 0.999 87 V HN 0.309 nan 8.190 nan 0.000 0.426 88 I N 3.669 124.302 120.570 0.105 0.000 2.509 88 I HA 0.499 4.668 4.170 -0.001 0.000 0.293 88 I C -0.450 175.656 176.117 -0.018 0.000 1.020 88 I CA -0.570 60.791 61.300 0.101 0.000 1.088 88 I CB 2.326 40.369 38.000 0.073 0.000 1.267 88 I HN 0.564 nan 8.210 nan 0.000 0.430 89 E N 4.907 125.055 120.200 -0.087 0.000 2.145 89 E HA 0.456 4.806 4.350 -0.001 0.000 0.270 89 E C -1.203 175.020 176.600 -0.629 0.000 0.906 89 E CA -0.663 55.524 56.400 -0.355 0.000 0.761 89 E CB 2.297 31.817 29.700 -0.300 0.000 1.116 89 E HN 0.309 nan 8.360 nan 0.000 0.408 90 V N 2.505 121.941 119.914 -0.796 0.000 2.427 90 V HA 0.376 4.495 4.120 -0.001 0.000 0.286 90 V C -0.731 174.844 176.094 -0.866 0.000 1.034 90 V CA -0.824 60.920 62.300 -0.926 0.000 0.893 90 V CB 0.148 31.366 31.823 -1.009 0.000 0.982 90 V HN 0.596 nan 8.190 nan 0.000 0.452 91 Y N 2.692 122.825 120.300 -0.278 0.000 2.331 91 Y HA 0.489 5.039 4.550 -0.001 0.000 0.334 91 Y C 0.276 176.089 175.900 -0.144 0.000 0.960 91 Y CA -0.484 57.522 58.100 -0.156 0.000 1.130 91 Y CB 1.903 40.300 38.460 -0.105 0.000 1.164 91 Y HN 0.658 nan 8.280 nan 0.000 0.458 92 Q N 3.957 123.789 119.800 0.053 0.000 2.290 92 Q HA 0.238 4.577 4.340 -0.001 0.000 0.259 92 Q C -0.910 175.116 176.000 0.043 0.000 0.941 92 Q CA -0.709 55.107 55.803 0.022 0.000 0.912 92 Q CB 1.068 29.813 28.738 0.012 0.000 1.244 92 Q HN 0.664 nan 8.270 nan 0.000 0.441 93 E N 3.725 123.944 120.200 0.031 0.000 2.104 93 E HA 0.045 4.394 4.350 -0.001 0.000 0.278 93 E C -0.521 176.090 176.600 0.019 0.000 1.127 93 E CA -0.305 56.108 56.400 0.023 0.000 0.897 93 E CB 0.736 30.448 29.700 0.019 0.000 1.043 93 E HN 0.458 nan 8.360 nan 0.000 0.410 94 Q N 0.870 120.680 119.800 0.016 0.000 2.392 94 Q HA 0.027 4.366 4.340 -0.001 0.000 0.262 94 Q C 0.707 176.713 176.000 0.010 0.000 1.003 94 Q CA -0.043 55.769 55.803 0.013 0.000 0.888 94 Q CB 0.948 29.693 28.738 0.012 0.000 1.260 94 Q HN 0.788 nan 8.270 nan 0.000 0.435 95 C N -0.918 118.388 119.300 0.010 0.000 3.512 95 C HA 0.619 5.079 4.460 -0.001 0.000 0.276 95 C C 0.827 175.822 174.990 0.007 0.000 1.592 95 C CA -0.138 58.885 59.018 0.008 0.000 1.803 95 C CB -0.201 27.545 27.740 0.010 0.000 2.996 95 C HN 0.691 nan 8.230 nan 0.000 0.590 96 G N 0.140 108.945 108.800 0.007 0.000 2.543 96 G HA2 0.697 4.656 3.960 -0.001 0.000 0.290 96 G HA3 0.697 4.656 3.960 -0.001 0.000 0.290 96 G C 0.122 175.025 174.900 0.004 0.000 1.310 96 G CA 0.284 45.387 45.100 0.006 0.000 1.025 96 G HN 1.715 nan 8.290 nan 0.000 0.502 97 G N 0.000 108.802 108.800 0.003 0.000 5.446 97 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 97 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 97 G CA 0.000 45.101 45.100 0.002 0.000 0.502 97 G HN 0.000 nan 8.290 nan 0.000 0.925