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 2gmq_1_A DATA FIRST_RESID 12 DATA SEQUENCE GXKEIAIQEK DLTLQWRGNT GKLVKVRLKN TRAXEXWYNK QITEENIQEI DATA SEQUENCE TTLNIIKNGK SLALEVYPEK SIYVKPXXXR INVPVFFIKT PINRGVFEEI DATA SEQUENCE FG 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 12 G C 0.000 174.912 174.900 0.020 0.000 0.946 12 G CA 0.000 45.111 45.100 0.019 0.000 0.502 15 E N 4.998 125.188 120.200 -0.016 0.000 2.210 15 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 15 E C -1.530 175.045 176.600 -0.042 0.000 0.883 15 E CA -0.859 55.519 56.400 -0.037 0.000 0.761 15 E CB 1.595 31.278 29.700 -0.028 0.000 1.156 15 E HN 0.554 nan 8.360 nan 0.000 0.412 16 I N 2.991 123.515 120.570 -0.077 0.000 2.582 16 I HA 0.619 4.788 4.170 -0.001 0.000 0.292 16 I C -1.176 174.893 176.117 -0.082 0.000 1.066 16 I CA -0.672 60.588 61.300 -0.067 0.000 1.053 16 I CB 1.552 39.511 38.000 -0.068 0.000 1.241 16 I HN 0.686 nan 8.210 nan 0.000 0.421 17 A N 8.285 131.078 122.820 -0.045 0.000 2.309 17 A HA 0.760 5.079 4.320 -0.001 0.000 0.298 17 A C -0.736 176.824 177.584 -0.039 0.000 1.165 17 A CA -0.355 51.659 52.037 -0.037 0.000 0.821 17 A CB 0.356 19.348 19.000 -0.015 0.000 1.102 17 A HN 0.660 nan 8.150 nan 0.000 0.500 18 I N 2.236 122.778 120.570 -0.047 0.000 2.533 18 I HA 0.208 4.377 4.170 -0.001 0.000 0.290 18 I C 0.002 176.098 176.117 -0.036 0.000 1.056 18 I CA -0.719 60.559 61.300 -0.035 0.000 1.057 18 I CB 2.184 40.156 38.000 -0.045 0.000 1.240 18 I HN 0.884 nan 8.210 nan 0.000 0.423 19 Q N 5.189 124.971 119.800 -0.030 0.000 2.300 19 Q HA 0.037 4.376 4.340 -0.001 0.000 0.280 19 Q C 0.712 176.676 176.000 -0.060 0.000 1.033 19 Q CA -0.148 55.626 55.803 -0.048 0.000 0.903 19 Q CB 1.492 30.211 28.738 -0.031 0.000 1.195 19 Q HN 0.623 nan 8.270 nan 0.000 0.386 20 E N 3.757 123.889 120.200 -0.114 0.000 2.147 20 E HA -0.269 4.080 4.350 -0.001 0.000 0.199 20 E C 1.293 177.868 176.600 -0.043 0.000 1.005 20 E CA 2.118 58.459 56.400 -0.099 0.000 0.810 20 E CB 0.092 29.655 29.700 -0.228 0.000 0.736 20 E HN 0.844 nan 8.360 nan 0.000 0.460 21 K N -0.214 120.162 120.400 -0.040 0.000 2.362 21 K HA -0.102 4.217 4.320 -0.001 0.000 0.200 21 K C 0.952 177.548 176.600 -0.006 0.000 1.046 21 K CA 1.407 57.686 56.287 -0.014 0.000 0.952 21 K CB 0.109 32.603 32.500 -0.011 0.000 0.753 21 K HN -0.089 nan 8.250 nan 0.000 0.466 22 D N 0.847 121.241 120.400 -0.009 0.000 2.328 22 D HA 0.170 4.809 4.640 -0.001 0.000 0.221 22 D C -0.183 176.114 176.300 -0.005 0.000 1.072 22 D CA 0.275 54.275 54.000 0.000 0.000 0.850 22 D CB 0.217 41.022 40.800 0.009 0.000 0.922 22 D HN 0.204 nan 8.370 nan 0.000 0.516 23 L N 0.027 121.241 121.223 -0.015 0.000 2.346 23 L HA 0.374 4.714 4.340 -0.001 0.000 0.274 23 L C 0.083 176.928 176.870 -0.042 0.000 1.007 23 L CA -0.569 54.252 54.840 -0.032 0.000 0.818 23 L CB 2.309 44.340 42.059 -0.046 0.000 1.284 23 L HN -0.353 nan 8.230 nan 0.000 0.424 24 T N 4.112 118.627 114.554 -0.065 0.000 2.733 24 T HA 0.498 4.847 4.350 -0.001 0.000 0.294 24 T C -0.060 174.553 174.700 -0.145 0.000 0.956 24 T CA -0.359 61.696 62.100 -0.075 0.000 0.987 24 T CB 0.422 69.250 68.868 -0.067 0.000 0.920 24 T HN 0.253 nan 8.240 nan 0.000 0.470 25 L N 3.594 124.716 121.223 -0.169 0.000 2.289 25 L HA 0.479 4.819 4.340 -0.001 0.000 0.285 25 L C 0.469 177.090 176.870 -0.415 0.000 1.049 25 L CA -0.687 53.917 54.840 -0.393 0.000 0.804 25 L CB 1.268 43.041 42.059 -0.477 0.000 1.195 25 L HN 0.513 nan 8.230 nan 0.000 0.428 26 Q N 3.200 122.693 119.800 -0.512 0.000 2.368 26 Q HA 0.275 4.615 4.340 -0.001 0.000 0.263 26 Q C -1.821 173.927 176.000 -0.420 0.000 1.009 26 Q CA -0.619 54.992 55.803 -0.321 0.000 0.818 26 Q CB 1.069 29.671 28.738 -0.227 0.000 1.239 26 Q HN 0.513 nan 8.270 nan 0.000 0.464 27 W N 3.310 124.562 121.300 -0.080 0.000 2.433 27 W HA 0.410 5.069 4.660 -0.001 0.000 0.315 27 W C 0.219 176.720 176.519 -0.031 0.000 1.087 27 W CA -0.893 56.413 57.345 -0.065 0.000 1.205 27 W CB 1.010 30.428 29.460 -0.070 0.000 1.288 27 W HN 0.512 nan 8.180 nan 0.000 0.504 28 R N 2.130 122.752 120.500 0.202 0.000 2.480 28 R HA 0.266 4.606 4.340 -0.001 0.000 0.303 28 R C 1.297 177.675 176.300 0.130 0.000 0.985 28 R CA 1.448 57.626 56.100 0.131 0.000 1.051 28 R CB -0.137 30.229 30.300 0.110 0.000 0.935 28 R HN 0.903 nan 8.270 nan 0.000 0.410 29 G N 4.064 112.919 108.800 0.093 0.000 2.187 29 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.261 29 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.261 29 G C 0.392 175.337 174.900 0.075 0.000 1.000 29 G CA 0.410 45.553 45.100 0.072 0.000 0.718 29 G HN 0.956 nan 8.290 nan 0.000 0.519 30 N N -2.462 116.311 118.700 0.121 0.000 2.946 30 N HA -0.270 4.470 4.740 -0.001 0.000 0.223 30 N C 1.501 177.027 175.510 0.027 0.000 0.850 30 N CA 3.448 56.569 53.050 0.117 0.000 1.057 30 N CB -1.631 36.886 38.487 0.050 0.000 1.020 30 N HN 1.453 nan 8.380 nan 0.000 0.616 31 T N -4.169 110.393 114.554 0.014 0.000 3.058 31 T HA 0.455 4.805 4.350 -0.001 0.000 0.278 31 T C 1.057 175.733 174.700 -0.040 0.000 0.974 31 T CA 0.530 62.571 62.100 -0.098 0.000 0.893 31 T CB 0.774 69.600 68.868 -0.069 0.000 1.138 31 T HN 0.362 nan 8.240 nan 0.000 0.529 32 G N 1.356 110.218 108.800 0.103 0.000 3.022 32 G HA2 0.439 4.399 3.960 -0.001 0.000 0.157 32 G HA3 0.439 4.399 3.960 -0.001 0.000 0.157 32 G C -0.484 174.586 174.900 0.282 0.000 1.468 32 G CA -0.899 44.284 45.100 0.139 0.000 1.058 32 G HN 0.480 nan 8.290 nan 0.000 0.581 33 K N -0.276 120.271 120.400 0.244 0.000 2.382 33 K HA 0.215 4.535 4.320 -0.001 0.000 0.275 33 K C -0.466 176.285 176.600 0.251 0.000 1.009 33 K CA -0.536 55.902 56.287 0.252 0.000 0.970 33 K CB 0.540 33.128 32.500 0.147 0.000 0.934 33 K HN 0.182 nan 8.250 nan 0.000 0.479 34 L N 5.734 127.009 121.223 0.087 0.000 2.369 34 L HA 0.058 4.398 4.340 -0.001 0.000 0.279 34 L C 0.269 176.993 176.870 -0.243 0.000 1.108 34 L CA 0.442 54.996 54.840 -0.477 0.000 0.852 34 L CB 1.177 42.738 42.059 -0.829 0.000 1.169 34 L HN 0.634 nan 8.230 nan 0.000 0.452 35 V N 4.575 124.341 119.914 -0.247 0.000 2.581 35 V HA 0.191 4.311 4.120 -0.001 0.000 0.240 35 V C 0.487 176.497 176.094 -0.140 0.000 1.054 35 V CA 1.134 63.390 62.300 -0.073 0.000 1.076 35 V CB -0.377 31.432 31.823 -0.024 0.000 0.748 35 V HN 0.926 nan 8.190 nan 0.000 0.474 36 K N 0.105 120.312 120.400 -0.322 0.000 2.575 36 K HA 0.667 4.987 4.320 -0.001 0.000 0.279 36 K C -1.498 174.861 176.600 -0.400 0.000 0.969 36 K CA -0.705 55.320 56.287 -0.436 0.000 0.868 36 K CB 2.558 34.579 32.500 -0.799 0.000 1.457 36 K HN -0.042 nan 8.250 nan 0.000 0.426 37 V N -1.688 118.041 119.914 -0.308 0.000 2.735 37 V HA 0.722 4.842 4.120 -0.001 0.000 0.310 37 V C -0.947 175.049 176.094 -0.162 0.000 1.061 37 V CA -0.858 61.308 62.300 -0.223 0.000 0.913 37 V CB 1.758 33.493 31.823 -0.147 0.000 1.005 37 V HN 0.949 nan 8.190 nan 0.000 0.428 38 R N 4.050 124.462 120.500 -0.147 0.000 2.621 38 R HA 0.580 4.920 4.340 -0.001 0.000 0.292 38 R C -1.301 174.954 176.300 -0.076 0.000 0.969 38 R CA -0.900 55.119 56.100 -0.135 0.000 0.887 38 R CB 1.849 32.055 30.300 -0.157 0.000 1.180 38 R HN 0.819 nan 8.270 nan 0.000 0.450 39 L N 4.033 125.221 121.223 -0.057 0.000 2.456 39 L HA 0.159 4.498 4.340 -0.001 0.000 0.272 39 L C 0.551 177.405 176.870 -0.028 0.000 1.189 39 L CA 0.602 55.431 54.840 -0.019 0.000 0.846 39 L CB 0.696 42.757 42.059 0.002 0.000 1.111 39 L HN 0.701 nan 8.230 nan 0.000 0.475 40 K N 2.462 122.856 120.400 -0.009 0.000 2.276 40 K HA -0.005 4.314 4.320 -0.001 0.000 0.259 40 K C 0.950 177.554 176.600 0.007 0.000 1.001 40 K CA -0.438 55.846 56.287 -0.005 0.000 0.927 40 K CB 0.595 33.097 32.500 0.003 0.000 0.969 40 K HN 0.421 nan 8.250 nan 0.000 0.490 41 N N 0.801 119.504 118.700 0.006 0.000 2.120 41 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 41 N C 1.455 176.988 175.510 0.039 0.000 1.024 41 N CA 1.523 54.582 53.050 0.014 0.000 0.852 41 N CB -0.376 38.115 38.487 0.007 0.000 1.003 41 N HN 0.501 nan 8.380 nan 0.000 0.424 42 T N 0.541 115.120 114.554 0.042 0.000 2.708 42 T HA -0.117 4.233 4.350 -0.001 0.000 0.266 42 T C 2.001 176.750 174.700 0.082 0.000 1.037 42 T CA 1.196 63.333 62.100 0.062 0.000 1.146 42 T CB -0.117 68.780 68.868 0.047 0.000 0.865 42 T HN 0.107 nan 8.240 nan 0.000 0.435 43 R N 2.119 122.659 120.500 0.066 0.000 2.081 43 R HA 0.162 4.501 4.340 -0.001 0.000 0.235 43 R C 1.142 177.505 176.300 0.106 0.000 1.131 43 R CA 1.128 57.274 56.100 0.077 0.000 0.960 43 R CB -1.066 29.267 30.300 0.055 0.000 0.856 43 R HN 0.407 nan 8.270 nan 0.000 0.436 49 Y N 2.840 123.144 120.300 0.007 0.000 2.242 49 Y HA -0.091 4.458 4.550 -0.001 0.000 0.291 49 Y C 2.206 178.016 175.900 -0.150 0.000 1.137 49 Y CA 2.402 60.428 58.100 -0.123 0.000 1.181 49 Y CB -0.690 37.777 38.460 0.013 0.000 0.989 49 Y HN -0.063 nan 8.280 nan 0.000 0.527 50 N N -0.081 118.668 118.700 0.080 0.000 2.422 50 N HA -0.062 4.678 4.740 -0.001 0.000 0.181 50 N C 0.113 175.606 175.510 -0.029 0.000 1.080 50 N CA 0.558 53.626 53.050 0.030 0.000 0.893 50 N CB 0.075 38.598 38.487 0.059 0.000 0.973 50 N HN 0.050 nan 8.380 nan 0.000 0.456 51 K N 0.446 120.798 120.400 -0.079 0.000 3.071 51 K HA -0.261 4.059 4.320 -0.001 0.000 0.265 51 K C 0.956 177.565 176.600 0.015 0.000 1.060 51 K CA 0.492 56.732 56.287 -0.077 0.000 0.767 51 K CB -1.998 30.421 32.500 -0.135 0.000 1.241 51 K HN 0.529 nan 8.250 nan 0.000 0.486 52 Q N -0.014 119.822 119.800 0.059 0.000 2.083 52 Q HA 0.050 4.390 4.340 -0.001 0.000 0.198 52 Q C 0.454 176.520 176.000 0.111 0.000 0.969 52 Q CA 1.030 56.878 55.803 0.076 0.000 0.838 52 Q CB 0.342 29.130 28.738 0.083 0.000 0.900 52 Q HN 0.547 nan 8.270 nan 0.000 0.436 53 I N 0.872 121.540 120.570 0.163 0.000 2.545 53 I HA 0.328 4.497 4.170 -0.001 0.000 0.292 53 I C -0.622 175.666 176.117 0.285 0.000 1.040 53 I CA -0.843 60.593 61.300 0.227 0.000 1.068 53 I CB 2.335 40.501 38.000 0.276 0.000 1.251 53 I HN 0.073 nan 8.210 nan 0.000 0.424 54 T N -0.526 114.187 114.554 0.266 0.000 2.865 54 T HA 0.367 4.717 4.350 -0.001 0.000 0.294 54 T C 0.501 175.287 174.700 0.143 0.000 1.119 54 T CA -0.689 61.526 62.100 0.191 0.000 1.007 54 T CB 2.172 71.078 68.868 0.064 0.000 1.225 54 T HN 0.603 nan 8.240 nan 0.000 0.515 55 E N 0.238 120.346 120.200 -0.154 0.000 2.118 55 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 55 E C 1.829 178.437 176.600 0.012 0.000 0.992 55 E CA 1.700 57.995 56.400 -0.175 0.000 0.804 55 E CB -0.017 29.497 29.700 -0.311 0.000 0.741 55 E HN 0.780 nan 8.360 nan 0.000 0.458 56 E N -0.112 120.097 120.200 0.015 0.000 2.106 56 E HA -0.178 4.172 4.350 -0.001 0.000 0.192 56 E C 1.497 178.133 176.600 0.060 0.000 0.984 56 E CA 1.319 57.737 56.400 0.030 0.000 0.806 56 E CB -0.009 29.700 29.700 0.014 0.000 0.750 56 E HN 0.305 nan 8.360 nan 0.000 0.458 57 N N 0.392 119.145 118.700 0.088 0.000 2.220 57 N HA -0.036 4.703 4.740 -0.001 0.000 0.195 57 N C 1.482 177.080 175.510 0.147 0.000 1.123 57 N CA 0.023 53.134 53.050 0.101 0.000 0.874 57 N CB -0.257 38.282 38.487 0.088 0.000 0.995 57 N HN 0.163 nan 8.380 nan 0.000 0.498 58 I N 0.359 121.042 120.570 0.190 0.000 2.361 58 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 58 I C 1.293 177.545 176.117 0.225 0.000 1.133 58 I CA 1.300 62.742 61.300 0.238 0.000 1.413 58 I CB 0.087 38.225 38.000 0.231 0.000 1.073 58 I HN 0.195 nan 8.210 nan 0.000 0.424 59 Q N 0.180 120.077 119.800 0.161 0.000 2.482 59 Q HA -0.090 4.250 4.340 -0.001 0.000 0.209 59 Q C 1.300 177.380 176.000 0.132 0.000 0.961 59 Q CA 0.318 56.208 55.803 0.146 0.000 0.945 59 Q CB 0.215 29.015 28.738 0.105 0.000 1.012 59 Q HN 0.495 nan 8.270 nan 0.000 0.515 60 E N 0.376 120.652 120.200 0.126 0.000 2.371 60 E HA 0.035 4.385 4.350 -0.001 0.000 0.194 60 E C 0.336 176.995 176.600 0.098 0.000 1.012 60 E CA 0.222 56.680 56.400 0.096 0.000 0.860 60 E CB 0.269 30.015 29.700 0.076 0.000 0.811 60 E HN 0.364 nan 8.360 nan 0.000 0.502 61 I N 2.029 122.682 120.570 0.138 0.000 2.517 61 I HA -0.067 4.102 4.170 -0.001 0.000 0.285 61 I C 1.627 177.792 176.117 0.081 0.000 1.106 61 I CA 0.336 61.694 61.300 0.097 0.000 1.402 61 I CB 1.014 39.086 38.000 0.120 0.000 1.399 61 I HN -0.044 nan 8.210 nan 0.000 0.535 62 T N -0.182 114.387 114.554 0.025 0.000 2.990 62 T HA 0.162 4.511 4.350 -0.001 0.000 0.250 62 T C 0.610 175.289 174.700 -0.035 0.000 1.041 62 T CA 0.080 62.188 62.100 0.014 0.000 1.010 62 T CB 0.258 69.134 68.868 0.013 0.000 1.003 62 T HN 0.514 nan 8.240 nan 0.000 0.499 63 T N 2.327 116.838 114.554 -0.072 0.000 2.971 63 T HA 0.602 4.952 4.350 -0.001 0.000 0.304 63 T C -1.783 172.822 174.700 -0.158 0.000 1.038 63 T CA -0.692 61.350 62.100 -0.096 0.000 1.007 63 T CB 2.202 71.035 68.868 -0.058 0.000 1.055 63 T HN 0.229 nan 8.240 nan 0.000 0.451 64 L N 3.487 124.597 121.223 -0.188 0.000 2.282 64 L HA 0.671 5.011 4.340 -0.001 0.000 0.288 64 L C -0.341 176.472 176.870 -0.095 0.000 1.033 64 L CA -0.499 54.209 54.840 -0.220 0.000 0.807 64 L CB 1.010 42.889 42.059 -0.300 0.000 1.209 64 L HN 0.520 nan 8.230 nan 0.000 0.423 65 N N 5.614 124.274 118.700 -0.068 0.000 2.500 65 N HA 0.315 5.055 4.740 -0.001 0.000 0.236 65 N C -0.869 174.649 175.510 0.013 0.000 1.022 65 N CA -0.243 52.803 53.050 -0.008 0.000 0.935 65 N CB 0.141 38.623 38.487 -0.008 0.000 1.147 65 N HN 0.630 nan 8.380 nan 0.000 0.512 66 I N 4.110 124.722 120.570 0.070 0.000 2.471 66 I HA 0.163 4.333 4.170 -0.001 0.000 0.286 66 I C 0.078 176.228 176.117 0.055 0.000 1.079 66 I CA -0.302 61.033 61.300 0.059 0.000 1.398 66 I CB 0.556 38.641 38.000 0.142 0.000 1.403 66 I HN 0.261 nan 8.210 nan 0.000 0.530 67 I N 6.982 127.523 120.570 -0.048 0.000 2.404 67 I HA 0.505 4.674 4.170 -0.001 0.000 0.293 67 I C -0.193 175.833 176.117 -0.151 0.000 0.992 67 I CA -0.637 60.649 61.300 -0.024 0.000 1.149 67 I CB 1.330 39.325 38.000 -0.009 0.000 1.315 67 I HN 0.611 nan 8.210 nan 0.000 0.446 68 K N 4.949 125.303 120.400 -0.076 0.000 2.600 68 K HA 0.246 4.565 4.320 -0.001 0.000 0.262 68 K C -0.741 175.913 176.600 0.090 0.000 0.935 68 K CA -0.470 55.747 56.287 -0.117 0.000 0.866 68 K CB 0.927 33.146 32.500 -0.469 0.000 1.354 68 K HN 0.475 nan 8.250 nan 0.000 0.419 69 N N 2.040 120.771 118.700 0.052 0.000 2.735 69 N HA -0.189 4.550 4.740 -0.001 0.000 0.248 69 N C 0.446 176.000 175.510 0.074 0.000 1.083 69 N CA 1.924 55.017 53.050 0.071 0.000 0.703 69 N CB -1.353 37.195 38.487 0.102 0.000 1.005 69 N HN 1.124 nan 8.380 nan 0.000 0.550 70 G N -1.612 107.224 108.800 0.060 0.000 2.166 70 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.260 70 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.260 70 G C 0.124 175.058 174.900 0.057 0.000 0.986 70 G CA 1.137 46.265 45.100 0.046 0.000 0.683 70 G HN 0.553 nan 8.290 nan 0.000 0.527 71 K N -0.506 119.963 120.400 0.114 0.000 2.306 71 K HA 0.745 5.065 4.320 -0.001 0.000 0.236 71 K C -0.597 176.130 176.600 0.210 0.000 1.013 71 K CA -0.375 55.976 56.287 0.106 0.000 0.857 71 K CB 2.131 34.651 32.500 0.034 0.000 1.214 71 K HN 0.201 nan 8.250 nan 0.000 0.449 72 S N 1.081 116.854 115.700 0.122 0.000 2.540 72 S HA 0.592 5.062 4.470 -0.001 0.000 0.275 72 S C -2.053 172.600 174.600 0.087 0.000 1.123 72 S CA -0.761 57.529 58.200 0.150 0.000 0.907 72 S CB 0.927 64.169 63.200 0.069 0.000 1.081 72 S HN 0.385 nan 8.310 nan 0.000 0.476 73 L N 4.216 125.546 121.223 0.179 0.000 2.446 73 L HA 0.818 5.157 4.340 -0.001 0.000 0.268 73 L C -0.285 176.652 176.870 0.111 0.000 0.975 73 L CA -0.231 54.674 54.840 0.107 0.000 0.848 73 L CB 1.156 43.320 42.059 0.174 0.000 1.225 73 L HN 0.839 nan 8.230 nan 0.000 0.410 74 A N 6.054 128.904 122.820 0.050 0.000 2.366 74 A HA 0.748 5.067 4.320 -0.001 0.000 0.272 74 A C -0.940 176.660 177.584 0.026 0.000 1.135 74 A CA -0.238 51.815 52.037 0.027 0.000 0.804 74 A CB 0.229 19.231 19.000 0.003 0.000 1.064 74 A HN 0.712 nan 8.150 nan 0.000 0.499 75 L N 2.544 123.769 121.223 0.004 0.000 2.409 75 L HA 0.355 4.695 4.340 -0.001 0.000 0.272 75 L C -0.325 176.509 176.870 -0.060 0.000 0.980 75 L CA -0.810 54.024 54.840 -0.011 0.000 0.826 75 L CB 1.918 43.983 42.059 0.010 0.000 1.268 75 L HN 0.649 nan 8.230 nan 0.000 0.407 76 E N 2.500 122.656 120.200 -0.074 0.000 2.373 76 E HA 0.277 4.627 4.350 -0.001 0.000 0.267 76 E C -0.230 176.279 176.600 -0.151 0.000 1.032 76 E CA -0.082 56.255 56.400 -0.105 0.000 0.889 76 E CB 2.118 31.749 29.700 -0.114 0.000 0.984 76 E HN 0.381 nan 8.360 nan 0.000 0.425 77 V N 0.192 120.035 119.914 -0.118 0.000 3.193 77 V HA 0.422 4.541 4.120 -0.001 0.000 0.320 77 V C -0.706 175.335 176.094 -0.088 0.000 1.112 77 V CA -0.877 61.382 62.300 -0.068 0.000 1.026 77 V CB 0.924 32.811 31.823 0.108 0.000 1.128 77 V HN 0.446 nan 8.190 nan 0.000 0.452 78 Y N 2.059 122.449 120.300 0.151 0.000 2.594 78 Y HA 0.450 5.000 4.550 -0.000 0.000 0.342 78 Y C -1.719 174.257 175.900 0.126 0.000 1.010 78 Y CA -2.292 55.873 58.100 0.108 0.000 1.270 78 Y CB 0.753 39.260 38.460 0.078 0.000 1.125 78 Y HN 0.502 nan 8.280 nan 0.000 0.513 79 P HA -0.173 nan 4.420 nan 0.000 0.219 79 P C 0.833 178.230 177.300 0.161 0.000 1.146 79 P CA 1.444 64.664 63.100 0.200 0.000 0.808 79 P CB 0.516 32.301 31.700 0.143 0.000 0.779 80 E N -0.348 119.929 120.200 0.129 0.000 2.482 80 E HA -0.034 4.316 4.350 -0.001 0.000 0.196 80 E C 1.340 177.948 176.600 0.014 0.000 1.047 80 E CA 0.598 57.035 56.400 0.060 0.000 0.869 80 E CB -0.177 29.541 29.700 0.030 0.000 0.836 80 E HN 0.448 nan 8.360 nan 0.000 0.520 81 K N 0.468 120.890 120.400 0.036 0.000 2.361 81 K HA 0.155 4.474 4.320 -0.001 0.000 0.194 81 K C 0.489 177.150 176.600 0.101 0.000 1.032 81 K CA -0.046 56.192 56.287 -0.082 0.000 1.048 81 K CB 0.538 32.866 32.500 -0.287 0.000 0.842 81 K HN -0.140 nan 8.250 nan 0.000 0.526 82 S N 2.348 118.140 115.700 0.152 0.000 2.525 82 S HA 0.154 4.623 4.470 -0.001 0.000 0.285 82 S C 0.209 174.794 174.600 -0.024 0.000 1.283 82 S CA -0.063 58.149 58.200 0.021 0.000 1.072 82 S CB -0.115 63.068 63.200 -0.028 0.000 0.867 82 S HN 0.279 nan 8.310 nan 0.000 0.492 83 I N -0.551 119.964 120.570 -0.092 0.000 3.006 83 I HA 0.604 4.773 4.170 -0.001 0.000 0.306 83 I C -1.646 174.394 176.117 -0.129 0.000 1.250 83 I CA -1.370 59.925 61.300 -0.009 0.000 0.996 83 I CB 1.431 39.469 38.000 0.064 0.000 1.261 83 I HN 0.284 nan 8.210 nan 0.000 0.442 84 Y N 3.046 123.299 120.300 -0.079 0.000 2.308 84 Y HA 0.644 5.193 4.550 -0.001 0.000 0.329 84 Y C 0.398 176.260 175.900 -0.063 0.000 1.111 84 Y CA -0.370 57.681 58.100 -0.081 0.000 1.179 84 Y CB 1.816 40.237 38.460 -0.066 0.000 1.201 84 Y HN 0.508 nan 8.280 nan 0.000 0.483 85 V N 0.255 120.175 119.914 0.010 0.000 3.001 85 V HA 0.589 4.708 4.120 -0.001 0.000 0.314 85 V C -0.674 175.417 176.094 -0.005 0.000 1.099 85 V CA -1.793 60.505 62.300 -0.003 0.000 0.989 85 V CB 1.817 33.617 31.823 -0.038 0.000 1.040 85 V HN 0.662 nan 8.190 nan 0.000 0.434 86 K N 3.526 123.919 120.400 -0.012 0.000 2.368 86 K HA 0.405 4.725 4.320 -0.001 0.000 0.282 86 K C -1.871 174.711 176.600 -0.031 0.000 1.035 86 K CA -1.006 55.266 56.287 -0.024 0.000 0.973 86 K CB 0.581 33.066 32.500 -0.025 0.000 0.957 86 K HN 0.816 nan 8.250 nan 0.000 0.474 92 I N 2.785 123.272 120.570 -0.137 0.000 2.433 92 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 92 I C -1.225 174.819 176.117 -0.122 0.000 1.001 92 I CA -0.944 60.230 61.300 -0.210 0.000 1.119 92 I CB 1.966 39.829 38.000 -0.229 0.000 1.289 92 I HN 0.529 nan 8.210 nan 0.000 0.438 93 N N 6.266 124.896 118.700 -0.117 0.000 2.453 93 N HA 0.231 4.971 4.740 -0.001 0.000 0.253 93 N C -0.553 175.026 175.510 0.115 0.000 1.252 93 N CA -0.101 52.957 53.050 0.014 0.000 0.917 93 N CB 1.626 40.160 38.487 0.078 0.000 1.117 93 N HN 0.431 nan 8.380 nan 0.000 0.442 94 V N -1.509 118.430 119.914 0.042 0.000 2.823 94 V HA 0.646 4.765 4.120 -0.001 0.000 0.312 94 V C -2.697 173.146 176.094 -0.418 0.000 1.072 94 V CA -2.444 59.802 62.300 -0.090 0.000 0.937 94 V CB 2.147 33.921 31.823 -0.081 0.000 1.013 94 V HN 0.419 nan 8.190 nan 0.000 0.430 95 P HA 0.434 nan 4.420 nan 0.000 0.275 95 P C -0.836 176.097 177.300 -0.612 0.000 1.227 95 P CA -0.100 62.410 63.100 -0.983 0.000 0.781 95 P CB 1.280 32.542 31.700 -0.730 0.000 0.906 96 V N 3.516 123.013 119.914 -0.695 0.000 2.709 96 V HA 0.493 4.613 4.120 -0.001 0.000 0.308 96 V C -0.514 175.168 176.094 -0.687 0.000 1.062 96 V CA -0.372 61.618 62.300 -0.517 0.000 0.901 96 V CB 1.517 33.120 31.823 -0.367 0.000 1.003 96 V HN 0.333 nan 8.190 nan 0.000 0.425 97 F N 2.837 122.651 119.950 -0.227 0.000 2.532 97 F HA 0.683 5.209 4.527 -0.002 0.000 0.321 97 F C -0.429 175.250 175.800 -0.202 0.000 1.089 97 F CA -0.647 57.303 58.000 -0.084 0.000 0.926 97 F CB 1.844 40.804 39.000 -0.066 0.000 1.168 97 F HN 0.283 nan 8.300 nan 0.000 0.459 98 F N 3.796 123.871 119.950 0.208 0.000 2.415 98 F HA 0.441 4.969 4.527 0.001 0.000 0.348 98 F C -0.053 175.852 175.800 0.175 0.000 1.119 98 F CA -0.905 57.207 58.000 0.186 0.000 1.069 98 F CB 0.884 40.030 39.000 0.244 0.000 1.124 98 F HN 0.068 nan 8.300 nan 0.000 0.472 99 I N 3.925 124.603 120.570 0.178 0.000 2.416 99 I HA 0.086 4.256 4.170 -0.001 0.000 0.288 99 I C 0.970 177.020 176.117 -0.111 0.000 1.051 99 I CA 0.011 61.310 61.300 -0.001 0.000 1.375 99 I CB 1.313 39.270 38.000 -0.072 0.000 1.407 99 I HN 0.754 nan 8.210 nan 0.000 0.516 100 K N 3.852 123.993 120.400 -0.433 0.000 2.141 100 K HA 0.064 4.383 4.320 -0.001 0.000 0.202 100 K C 0.452 176.904 176.600 -0.247 0.000 1.045 100 K CA 0.506 56.359 56.287 -0.723 0.000 0.971 100 K CB 0.213 32.105 32.500 -1.013 0.000 0.795 100 K HN 0.605 nan 8.250 nan 0.000 0.459 101 T N 4.627 119.085 114.554 -0.160 0.000 2.831 101 T HA 0.081 4.431 4.350 -0.001 0.000 0.291 101 T C -2.572 172.127 174.700 -0.001 0.000 0.981 101 T CA -0.852 61.216 62.100 -0.053 0.000 1.174 101 T CB 0.891 69.743 68.868 -0.027 0.000 0.929 101 T HN 0.161 nan 8.240 nan 0.000 0.532 102 P HA 0.424 nan 4.420 nan 0.000 0.271 102 P C -0.547 176.812 177.300 0.098 0.000 1.226 102 P CA -0.217 62.924 63.100 0.068 0.000 0.765 102 P CB 0.386 32.127 31.700 0.068 0.000 0.835 103 I N 2.637 123.293 120.570 0.144 0.000 2.692 103 I HA 0.311 4.481 4.170 -0.001 0.000 0.293 103 I C -1.028 175.290 176.117 0.336 0.000 1.200 103 I CA -0.629 60.806 61.300 0.225 0.000 1.036 103 I CB 1.796 39.966 38.000 0.283 0.000 1.258 103 I HN 0.224 nan 8.210 nan 0.000 0.421 104 N N 5.166 124.042 118.700 0.293 0.000 2.483 104 N HA 0.397 5.137 4.740 -0.001 0.000 0.285 104 N C 0.374 175.932 175.510 0.079 0.000 1.210 104 N CA -0.782 52.423 53.050 0.260 0.000 0.931 104 N CB 1.963 40.521 38.487 0.120 0.000 1.220 104 N HN 0.570 nan 8.380 nan 0.000 0.542 105 R N 0.673 120.960 120.500 -0.354 0.000 2.092 105 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 105 R C 1.931 178.006 176.300 -0.374 0.000 1.119 105 R CA 1.716 57.171 56.100 -1.075 0.000 0.970 105 R CB -0.599 28.964 30.300 -1.228 0.000 0.864 105 R HN 0.760 nan 8.270 nan 0.000 0.440 106 G N -0.133 108.559 108.800 -0.180 0.000 2.433 106 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 106 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.216 106 G C 1.347 176.235 174.900 -0.018 0.000 1.186 106 G CA 0.927 45.978 45.100 -0.082 0.000 0.779 106 G HN 0.226 nan 8.290 nan 0.000 0.543 107 V N 0.153 120.081 119.914 0.024 0.000 2.453 107 V HA -0.054 4.066 4.120 -0.001 0.000 0.247 107 V C 2.294 178.433 176.094 0.076 0.000 1.048 107 V CA 1.582 63.906 62.300 0.040 0.000 1.049 107 V CB -0.538 31.323 31.823 0.063 0.000 0.672 107 V HN 0.377 nan 8.190 nan 0.000 0.457 108 F N 1.219 121.184 119.950 0.025 0.000 2.095 108 F HA -0.218 4.308 4.527 -0.001 0.000 0.298 108 F C 2.398 178.281 175.800 0.137 0.000 1.104 108 F CA 2.255 60.347 58.000 0.154 0.000 1.232 108 F CB -0.037 39.174 39.000 0.353 0.000 0.987 108 F HN 0.166 nan 8.300 nan 0.000 0.475 109 E N -0.340 119.996 120.200 0.226 0.000 2.208 109 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 109 E C 2.172 178.778 176.600 0.010 0.000 0.988 109 E CA 0.739 57.217 56.400 0.129 0.000 0.828 109 E CB -0.072 29.672 29.700 0.073 0.000 0.763 109 E HN 0.367 nan 8.360 nan 0.000 0.478 110 E N 0.620 120.803 120.200 -0.028 0.000 2.038 110 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 110 E C 2.128 178.644 176.600 -0.139 0.000 1.000 110 E CA 0.963 57.323 56.400 -0.067 0.000 0.803 110 E CB -0.189 29.473 29.700 -0.062 0.000 0.750 110 E HN 0.320 nan 8.360 nan 0.000 0.448 111 I N -0.020 120.394 120.570 -0.259 0.000 2.091 111 I HA -0.297 3.873 4.170 -0.001 0.000 0.239 111 I C 2.218 178.030 176.117 -0.508 0.000 1.061 111 I CA 1.430 62.432 61.300 -0.497 0.000 1.317 111 I CB -0.326 37.152 38.000 -0.870 0.000 1.031 111 I HN 0.016 nan 8.210 nan 0.000 0.401 112 F N 0.538 120.349 119.950 -0.231 0.000 2.473 112 F HA 0.286 4.812 4.527 -0.001 0.000 0.294 112 F C 1.680 177.418 175.800 -0.105 0.000 1.103 112 F CA 0.538 58.418 58.000 -0.201 0.000 1.442 112 F CB -0.928 37.883 39.000 -0.315 0.000 1.097 112 F HN 0.171 nan 8.300 nan 0.000 0.547 113 G N 0.000 108.836 108.800 0.060 0.000 5.446 113 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 113 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 113 G CA 0.000 45.125 45.100 0.042 0.000 0.502 113 G HN 0.000 nan 8.290 nan 0.000 0.925