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 3upj_1_B DATA FIRST_RESID 3 DATA SEQUENCE FSLWKRPVVT AYIEGQPVEV LLDTGADDSI VAGIELGNNY SPKIVGGIGG DATA SEQUENCE FINTLEYKNV EIEVLNKKVR ATIMTGDTPI NIFGRNILTA LGMSLNL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.821 175.800 0.035 0.000 0.967 3 F CA 0.000 58.021 58.000 0.034 0.000 1.383 3 F CB 0.000 39.015 39.000 0.025 0.000 1.145 4 S N 1.912 117.739 115.700 0.211 0.000 2.645 4 S HA 0.579 5.037 4.470 -0.020 0.000 0.266 4 S C 0.332 175.010 174.600 0.130 0.000 1.258 4 S CA -0.407 57.895 58.200 0.171 0.000 0.990 4 S CB 0.655 64.008 63.200 0.255 0.000 0.967 4 S HN 0.499 nan 8.310 nan 0.000 0.556 5 L N 2.157 123.358 121.223 -0.036 0.000 2.872 5 L HA 0.278 4.606 4.340 -0.020 0.000 0.245 5 L C 0.543 177.315 176.870 -0.164 0.000 1.211 5 L CA 0.213 54.993 54.840 -0.100 0.000 1.013 5 L CB -1.359 40.599 42.059 -0.167 0.000 1.326 5 L HN 0.755 nan 8.230 nan 0.000 0.525 6 W N 1.064 122.390 121.300 0.045 0.000 2.678 6 W HA 0.018 4.667 4.660 -0.019 0.000 0.256 6 W C 0.910 177.448 176.519 0.032 0.000 1.280 6 W CA 0.240 57.603 57.345 0.031 0.000 1.345 6 W CB 0.503 29.977 29.460 0.024 0.000 1.118 6 W HN -0.020 nan 8.180 nan 0.000 0.629 7 K N -0.008 120.521 120.400 0.214 0.000 2.426 7 K HA 0.406 4.714 4.320 -0.020 0.000 0.251 7 K C -0.447 176.218 176.600 0.107 0.000 0.941 7 K CA -1.220 55.157 56.287 0.149 0.000 0.808 7 K CB 2.126 34.715 32.500 0.148 0.000 1.265 7 K HN -0.345 nan 8.250 nan 0.000 0.432 8 R N 2.303 122.845 120.500 0.070 0.000 2.538 8 R HA 0.014 4.343 4.340 -0.020 0.000 0.282 8 R C -1.847 174.485 176.300 0.052 0.000 1.009 8 R CA -0.831 55.291 56.100 0.036 0.000 1.063 8 R CB 0.029 30.337 30.300 0.013 0.000 0.945 8 R HN 0.293 nan 8.270 nan 0.000 0.414 9 P HA 0.028 nan 4.420 nan 0.000 0.230 9 P C -0.811 176.419 177.300 -0.116 0.000 1.791 9 P CA 0.096 63.142 63.100 -0.089 0.000 1.020 9 P CB 0.191 31.712 31.700 -0.298 0.000 1.977 10 V N 2.978 122.890 119.914 -0.003 0.000 2.439 10 V HA 0.333 4.441 4.120 -0.020 0.000 0.282 10 V C 0.930 177.034 176.094 0.017 0.000 1.039 10 V CA -0.452 61.828 62.300 -0.033 0.000 0.913 10 V CB 1.709 33.519 31.823 -0.023 0.000 0.983 10 V HN 0.283 nan 8.190 nan 0.000 0.460 11 V N 2.066 121.954 119.914 -0.044 0.000 3.156 11 V HA 0.774 4.882 4.120 -0.020 0.000 0.311 11 V C -0.315 175.730 176.094 -0.082 0.000 1.208 11 V CA -0.683 61.620 62.300 0.005 0.000 1.063 11 V CB 2.288 34.152 31.823 0.069 0.000 1.098 11 V HN 0.667 nan 8.190 nan 0.000 0.452 12 T N 1.564 116.087 114.554 -0.051 0.000 2.779 12 T HA 0.848 5.187 4.350 -0.020 0.000 0.280 12 T C -0.178 174.452 174.700 -0.117 0.000 0.987 12 T CA 0.198 62.221 62.100 -0.129 0.000 0.966 12 T CB 1.145 69.953 68.868 -0.100 0.000 0.933 12 T HN 1.362 nan 8.240 nan 0.000 0.442 13 A N 2.814 125.499 122.820 -0.225 0.000 2.380 13 A HA 0.804 5.112 4.320 -0.020 0.000 0.315 13 A C -1.684 175.778 177.584 -0.204 0.000 1.101 13 A CA -0.754 51.234 52.037 -0.080 0.000 0.771 13 A CB 1.017 19.987 19.000 -0.050 0.000 1.287 13 A HN 0.829 nan 8.150 nan 0.000 0.436 14 Y N 1.294 121.634 120.300 0.068 0.000 2.464 14 Y HA 0.447 4.984 4.550 -0.020 0.000 0.326 14 Y C -0.176 175.763 175.900 0.067 0.000 0.969 14 Y CA -0.229 57.901 58.100 0.050 0.000 1.270 14 Y CB 1.216 39.697 38.460 0.035 0.000 1.103 14 Y HN 0.454 nan 8.280 nan 0.000 0.491 15 I N 4.280 124.940 120.570 0.149 0.000 2.297 15 I HA 0.158 4.316 4.170 -0.020 0.000 0.291 15 I C 0.026 176.189 176.117 0.076 0.000 1.033 15 I CA -0.402 60.966 61.300 0.112 0.000 1.253 15 I CB 0.921 38.976 38.000 0.092 0.000 1.396 15 I HN 0.589 nan 8.210 nan 0.000 0.476 16 E N 4.974 125.212 120.200 0.063 0.000 2.539 16 E HA -0.288 4.050 4.350 -0.020 0.000 0.253 16 E C 1.118 177.753 176.600 0.058 0.000 1.145 16 E CA 1.121 57.543 56.400 0.037 0.000 0.738 16 E CB -1.479 28.218 29.700 -0.004 0.000 1.308 16 E HN 1.205 nan 8.360 nan 0.000 0.409 17 G N -0.630 108.236 108.800 0.110 0.000 2.241 17 G HA2 -0.346 3.602 3.960 -0.020 0.000 0.244 17 G HA3 -0.346 3.602 3.960 -0.020 0.000 0.244 17 G C 0.202 175.218 174.900 0.194 0.000 0.998 17 G CA 0.418 45.601 45.100 0.140 0.000 0.621 17 G HN 0.345 nan 8.290 nan 0.000 0.519 18 Q N 1.261 121.134 119.800 0.122 0.000 2.261 18 Q HA 0.498 4.826 4.340 -0.020 0.000 0.252 18 Q C -2.593 173.394 176.000 -0.021 0.000 0.915 18 Q CA -1.693 54.147 55.803 0.062 0.000 0.915 18 Q CB 1.596 30.342 28.738 0.014 0.000 1.204 18 Q HN 0.231 nan 8.270 nan 0.000 0.421 19 P HA 0.208 nan 4.420 nan 0.000 0.292 19 P C -1.276 175.852 177.300 -0.288 0.000 1.287 19 P CA -0.275 62.555 63.100 -0.451 0.000 0.800 19 P CB 1.075 32.560 31.700 -0.359 0.000 0.945 20 V N 1.173 120.891 119.914 -0.327 0.000 3.147 20 V HA 0.427 4.535 4.120 -0.020 0.000 0.306 20 V C -0.498 175.447 176.094 -0.248 0.000 1.209 20 V CA -0.933 61.233 62.300 -0.223 0.000 1.023 20 V CB 2.399 34.119 31.823 -0.171 0.000 1.059 20 V HN 0.355 nan 8.190 nan 0.000 0.435 21 E N 1.454 121.535 120.200 -0.199 0.000 2.092 21 E HA 0.574 4.912 4.350 -0.020 0.000 0.271 21 E C -0.651 175.811 176.600 -0.231 0.000 0.919 21 E CA -0.396 55.889 56.400 -0.192 0.000 0.760 21 E CB 2.229 31.854 29.700 -0.125 0.000 1.106 21 E HN 0.719 nan 8.360 nan 0.000 0.408 22 V N 1.081 120.792 119.914 -0.338 0.000 3.096 22 V HA 0.613 4.721 4.120 -0.020 0.000 0.319 22 V C -0.718 175.208 176.094 -0.281 0.000 1.103 22 V CA -1.072 60.982 62.300 -0.410 0.000 1.016 22 V CB 1.608 32.874 31.823 -0.930 0.000 1.090 22 V HN 0.457 nan 8.190 nan 0.000 0.449 23 L N 2.019 123.116 121.223 -0.209 0.000 2.322 23 L HA 0.627 4.955 4.340 -0.020 0.000 0.281 23 L C -0.752 176.060 176.870 -0.097 0.000 1.014 23 L CA -0.575 54.186 54.840 -0.131 0.000 0.815 23 L CB 1.387 43.397 42.059 -0.083 0.000 1.247 23 L HN 0.684 nan 8.230 nan 0.000 0.421 24 L N 5.052 126.202 121.223 -0.123 0.000 2.385 24 L HA 0.330 4.658 4.340 -0.020 0.000 0.285 24 L C -0.228 176.597 176.870 -0.076 0.000 1.125 24 L CA 0.322 55.104 54.840 -0.097 0.000 0.890 24 L CB -0.218 41.699 42.059 -0.237 0.000 1.251 24 L HN 0.519 nan 8.230 nan 0.000 0.445 25 D N 1.450 121.837 120.400 -0.022 0.000 2.427 25 D HA 0.125 4.753 4.640 -0.020 0.000 0.226 25 D C 1.208 177.497 176.300 -0.018 0.000 1.076 25 D CA -0.047 53.939 54.000 -0.023 0.000 0.849 25 D CB 1.358 42.154 40.800 -0.007 0.000 1.052 25 D HN 0.607 nan 8.370 nan 0.000 0.515 26 T N -0.012 114.523 114.554 -0.032 0.000 3.007 26 T HA 0.011 4.349 4.350 -0.020 0.000 0.270 26 T C 1.516 176.203 174.700 -0.022 0.000 1.107 26 T CA 0.538 62.622 62.100 -0.027 0.000 1.118 26 T CB 0.142 68.991 68.868 -0.032 0.000 0.889 26 T HN 0.317 nan 8.240 nan 0.000 0.506 27 G N 0.384 109.170 108.800 -0.023 0.000 3.337 27 G HA2 0.575 4.523 3.960 -0.020 0.000 0.246 27 G HA3 0.575 4.523 3.960 -0.020 0.000 0.246 27 G C 0.230 175.120 174.900 -0.017 0.000 1.131 27 G CA -0.047 45.041 45.100 -0.021 0.000 0.773 27 G HN 0.781 nan 8.290 nan 0.000 0.544 28 A N 0.170 122.984 122.820 -0.011 0.000 2.303 28 A HA 0.581 4.889 4.320 -0.020 0.000 0.320 28 A C 0.335 177.917 177.584 -0.003 0.000 1.192 28 A CA -0.521 51.513 52.037 -0.004 0.000 0.821 28 A CB 1.152 20.156 19.000 0.006 0.000 1.188 28 A HN 0.023 nan 8.150 nan 0.000 0.492 29 D N 0.730 121.128 120.400 -0.003 0.000 2.289 29 D HA 0.040 4.668 4.640 -0.020 0.000 0.207 29 D C 0.147 176.446 176.300 -0.002 0.000 0.966 29 D CA 1.341 55.339 54.000 -0.003 0.000 0.868 29 D CB 0.384 41.184 40.800 -0.001 0.000 0.943 29 D HN 0.638 nan 8.370 nan 0.000 0.514 30 D N -0.996 119.407 120.400 0.005 0.000 2.801 30 D HA 0.384 5.012 4.640 -0.020 0.000 0.277 30 D C -0.666 175.646 176.300 0.020 0.000 1.125 30 D CA -0.549 53.455 54.000 0.007 0.000 1.102 30 D CB 1.348 42.158 40.800 0.016 0.000 1.400 30 D HN -0.322 nan 8.370 nan 0.000 0.601 31 S N -0.000 115.717 115.700 0.030 0.000 2.647 31 S HA 0.568 5.026 4.470 -0.020 0.000 0.300 31 S C -0.595 174.063 174.600 0.096 0.000 1.129 31 S CA -0.513 57.732 58.200 0.075 0.000 1.029 31 S CB 0.820 64.044 63.200 0.040 0.000 1.007 31 S HN 0.218 nan 8.310 nan 0.000 0.484 32 I N 3.139 123.770 120.570 0.102 0.000 2.433 32 I HA 0.669 4.827 4.170 -0.020 0.000 0.292 32 I C -0.263 175.906 176.117 0.087 0.000 1.001 32 I CA -0.860 60.491 61.300 0.085 0.000 1.119 32 I CB 1.842 39.875 38.000 0.055 0.000 1.289 32 I HN 0.463 nan 8.210 nan 0.000 0.438 33 V N 2.091 122.053 119.914 0.081 0.000 3.078 33 V HA 1.041 5.149 4.120 -0.020 0.000 0.311 33 V C -0.656 175.458 176.094 0.035 0.000 1.138 33 V CA -0.816 61.516 62.300 0.054 0.000 1.007 33 V CB 1.703 33.570 31.823 0.075 0.000 1.045 33 V HN 0.916 nan 8.190 nan 0.000 0.432 34 A N 1.129 123.956 122.820 0.010 0.000 2.374 34 A HA 0.977 5.285 4.320 -0.020 0.000 0.317 34 A C 0.826 178.407 177.584 -0.005 0.000 1.094 34 A CA 0.061 52.102 52.037 0.005 0.000 0.765 34 A CB 1.273 20.272 19.000 -0.001 0.000 1.268 34 A HN 2.768 nan 8.150 nan 0.000 0.438 35 G N 0.445 109.243 108.800 -0.003 0.000 2.424 35 G HA2 -0.136 3.813 3.960 -0.020 0.000 0.207 35 G HA3 -0.136 3.813 3.960 -0.020 0.000 0.207 35 G C 0.238 175.133 174.900 -0.009 0.000 1.061 35 G CA 0.000 45.094 45.100 -0.009 0.000 0.657 35 G HN 0.865 nan 8.290 nan 0.000 0.508 36 I N 1.916 122.479 120.570 -0.010 0.000 2.754 36 I HA 0.508 4.666 4.170 -0.020 0.000 0.285 36 I C 0.486 176.588 176.117 -0.025 0.000 1.166 36 I CA -0.143 61.145 61.300 -0.021 0.000 1.417 36 I CB 1.093 39.078 38.000 -0.026 0.000 1.382 36 I HN 0.440 nan 8.210 nan 0.000 0.588 37 E N 5.211 125.389 120.200 -0.038 0.000 2.182 37 E HA 0.425 4.763 4.350 -0.020 0.000 0.258 37 E C -0.594 175.948 176.600 -0.097 0.000 0.879 37 E CA -0.297 56.083 56.400 -0.033 0.000 0.754 37 E CB 0.951 30.648 29.700 -0.006 0.000 1.162 37 E HN 0.553 nan 8.360 nan 0.000 0.419 38 L N 3.348 124.451 121.223 -0.200 0.000 2.731 38 L HA 0.588 4.917 4.340 -0.020 0.000 0.240 38 L C 0.974 177.718 176.870 -0.210 0.000 1.120 38 L CA 0.271 54.865 54.840 -0.410 0.000 0.913 38 L CB 0.258 41.644 42.059 -1.121 0.000 1.213 38 L HN 0.790 nan 8.230 nan 0.000 0.515 39 G N 0.338 109.171 108.800 0.055 0.000 2.331 39 G HA2 -0.178 3.771 3.960 -0.020 0.000 0.479 39 G HA3 -0.178 3.771 3.960 -0.020 0.000 0.479 39 G C -0.781 174.354 174.900 0.392 0.000 1.262 39 G CA -0.608 44.608 45.100 0.192 0.000 1.029 39 G HN -0.007 nan 8.290 nan 0.000 0.487 40 N N 1.145 120.001 118.700 0.260 0.000 2.328 40 N HA 0.207 4.935 4.740 -0.020 0.000 0.247 40 N C -0.081 175.370 175.510 -0.099 0.000 1.165 40 N CA -0.142 52.999 53.050 0.152 0.000 0.873 40 N CB 0.504 39.030 38.487 0.065 0.000 1.125 40 N HN 0.349 nan 8.380 nan 0.000 0.513 41 N N 1.201 119.933 118.700 0.053 0.000 2.841 41 N HA 0.112 4.841 4.740 -0.020 0.000 0.257 41 N C -1.479 173.975 175.510 -0.093 0.000 1.396 41 N CA -0.335 52.669 53.050 -0.077 0.000 0.823 41 N CB 0.170 38.685 38.487 0.047 0.000 1.162 41 N HN 0.157 nan 8.380 nan 0.000 0.503 42 Y N -1.287 118.901 120.300 -0.186 0.000 2.605 42 Y HA 0.788 5.328 4.550 -0.017 0.000 0.343 42 Y C -0.307 175.458 175.900 -0.224 0.000 1.036 42 Y CA -1.615 56.235 58.100 -0.418 0.000 1.065 42 Y CB 0.846 38.906 38.460 -0.667 0.000 1.288 42 Y HN 0.089 nan 8.280 nan 0.000 0.481 43 S N 0.318 116.035 115.700 0.028 0.000 2.614 43 S HA 0.677 5.135 4.470 -0.020 0.000 0.288 43 S C -3.328 171.299 174.600 0.045 0.000 1.137 43 S CA -1.672 56.549 58.200 0.035 0.000 0.992 43 S CB 1.877 65.064 63.200 -0.020 0.000 1.026 43 S HN 0.475 nan 8.310 nan 0.000 0.486 44 P HA 0.316 nan 4.420 nan 0.000 0.267 44 P C -0.582 176.715 177.300 -0.005 0.000 1.200 44 P CA -0.146 62.962 63.100 0.014 0.000 0.772 44 P CB 0.399 32.113 31.700 0.023 0.000 0.855 45 K N 1.861 122.253 120.400 -0.014 0.000 2.495 45 K HA 0.602 4.911 4.320 -0.020 0.000 0.268 45 K C -0.748 175.853 176.600 0.001 0.000 1.008 45 K CA -0.674 55.611 56.287 -0.003 0.000 0.882 45 K CB 2.065 34.568 32.500 0.006 0.000 1.443 45 K HN 0.337 nan 8.250 nan 0.000 0.447 46 I N 1.228 121.808 120.570 0.016 0.000 2.468 46 I HA 0.268 4.427 4.170 -0.020 0.000 0.285 46 I C -0.645 175.552 176.117 0.133 0.000 1.039 46 I CA -1.025 60.297 61.300 0.036 0.000 1.074 46 I CB 2.118 40.078 38.000 -0.068 0.000 1.228 46 I HN 0.088 nan 8.210 nan 0.000 0.436 47 V N 5.482 125.506 119.914 0.184 0.000 2.667 47 V HA 0.920 5.028 4.120 -0.020 0.000 0.308 47 V C -0.092 176.156 176.094 0.257 0.000 1.048 47 V CA -0.143 62.265 62.300 0.181 0.000 0.928 47 V CB 2.029 33.904 31.823 0.087 0.000 1.004 47 V HN 0.817 nan 8.190 nan 0.000 0.444 48 G N 2.787 111.631 108.800 0.073 0.000 2.662 48 G HA2 0.748 4.697 3.960 -0.020 0.000 0.302 48 G HA3 0.748 4.697 3.960 -0.020 0.000 0.302 48 G C -0.467 174.264 174.900 -0.280 0.000 1.389 48 G CA 0.050 44.939 45.100 -0.351 0.000 0.998 48 G HN 1.266 nan 8.290 nan 0.000 0.502 49 G N 0.052 108.685 108.800 -0.279 0.000 3.107 49 G HA2 0.535 4.483 3.960 -0.020 0.000 0.233 49 G HA3 0.535 4.483 3.960 -0.020 0.000 0.233 49 G C -0.726 174.067 174.900 -0.179 0.000 1.168 49 G CA -0.935 44.060 45.100 -0.175 0.000 0.801 49 G HN 0.701 nan 8.290 nan 0.000 0.605 50 I N 1.526 122.028 120.570 -0.114 0.000 2.533 50 I HA 0.359 4.517 4.170 -0.020 0.000 0.284 50 I C 1.428 177.492 176.117 -0.088 0.000 1.109 50 I CA 1.816 63.059 61.300 -0.095 0.000 1.412 50 I CB 0.983 38.944 38.000 -0.064 0.000 1.396 50 I HN 1.042 nan 8.210 nan 0.000 0.543 51 G N 3.614 112.362 108.800 -0.086 0.000 2.234 51 G HA2 -0.042 3.907 3.960 -0.020 0.000 0.235 51 G HA3 -0.042 3.907 3.960 -0.020 0.000 0.235 51 G C 0.408 175.267 174.900 -0.068 0.000 0.997 51 G CA -0.167 44.895 45.100 -0.062 0.000 0.623 51 G HN 1.404 nan 8.290 nan 0.000 0.514 52 G N -1.287 107.430 108.800 -0.138 0.000 2.347 52 G HA2 0.501 4.449 3.960 -0.020 0.000 0.224 52 G HA3 0.501 4.449 3.960 -0.020 0.000 0.224 52 G C -0.980 173.740 174.900 -0.299 0.000 1.318 52 G CA -0.116 44.894 45.100 -0.150 0.000 1.016 52 G HN 0.923 nan 8.290 nan 0.000 0.469 53 F N -0.032 119.915 119.950 -0.005 0.000 2.598 53 F HA 0.876 5.392 4.527 -0.019 0.000 0.327 53 F C 0.427 176.223 175.800 -0.006 0.000 1.057 53 F CA -0.771 57.226 58.000 -0.006 0.000 0.957 53 F CB 2.238 41.235 39.000 -0.006 0.000 1.278 53 F HN 0.344 nan 8.300 nan 0.000 0.484 54 I N 1.248 121.956 120.570 0.230 0.000 2.571 54 I HA 0.252 4.410 4.170 -0.020 0.000 0.289 54 I C -1.239 174.934 176.117 0.094 0.000 1.115 54 I CA -0.670 60.699 61.300 0.115 0.000 1.045 54 I CB 2.126 40.166 38.000 0.067 0.000 1.238 54 I HN 0.510 nan 8.210 nan 0.000 0.424 55 N N 3.688 122.418 118.700 0.050 0.000 2.458 55 N HA 0.475 5.203 4.740 -0.020 0.000 0.270 55 N C -0.457 175.054 175.510 0.002 0.000 1.102 55 N CA -0.163 52.897 53.050 0.016 0.000 0.967 55 N CB 1.194 39.676 38.487 -0.008 0.000 1.078 55 N HN 0.674 nan 8.380 nan 0.000 0.471 56 T N -0.735 113.815 114.554 -0.006 0.000 2.907 56 T HA 0.582 4.920 4.350 -0.020 0.000 0.290 56 T C -0.693 173.970 174.700 -0.062 0.000 1.066 56 T CA -0.951 61.139 62.100 -0.018 0.000 1.012 56 T CB 0.942 69.818 68.868 0.012 0.000 1.184 56 T HN 0.133 nan 8.240 nan 0.000 0.522 57 L N 1.221 122.387 121.223 -0.094 0.000 2.325 57 L HA 0.541 4.869 4.340 -0.020 0.000 0.281 57 L C 0.121 176.875 176.870 -0.194 0.000 1.004 57 L CA -0.811 53.903 54.840 -0.210 0.000 0.823 57 L CB 1.791 43.591 42.059 -0.431 0.000 1.236 57 L HN 0.805 nan 8.230 nan 0.000 0.415 58 E N 2.777 122.863 120.200 -0.190 0.000 2.227 58 E HA 0.374 4.712 4.350 -0.020 0.000 0.282 58 E C -1.728 174.735 176.600 -0.228 0.000 1.015 58 E CA -0.476 55.853 56.400 -0.119 0.000 0.823 58 E CB 1.014 30.693 29.700 -0.035 0.000 1.081 58 E HN 0.364 nan 8.360 nan 0.000 0.396 59 Y N 2.377 122.717 120.300 0.066 0.000 2.462 59 Y HA 0.378 4.924 4.550 -0.006 0.000 0.346 59 Y C -0.104 175.815 175.900 0.033 0.000 0.976 59 Y CA -0.923 57.215 58.100 0.062 0.000 1.044 59 Y CB 1.875 40.373 38.460 0.065 0.000 1.230 59 Y HN 0.303 nan 8.280 nan 0.000 0.455 60 K N 0.940 121.447 120.400 0.178 0.000 2.208 60 K HA 0.330 4.638 4.320 -0.020 0.000 0.247 60 K C -0.531 176.117 176.600 0.079 0.000 0.953 60 K CA -1.094 55.251 56.287 0.096 0.000 0.837 60 K CB 1.349 33.883 32.500 0.056 0.000 1.131 60 K HN 0.787 nan 8.250 nan 0.000 0.431 61 N N 0.741 119.468 118.700 0.044 0.000 2.681 61 N HA -0.166 4.563 4.740 -0.020 0.000 0.259 61 N C -1.468 174.058 175.510 0.027 0.000 1.066 61 N CA -0.313 52.754 53.050 0.028 0.000 0.717 61 N CB -0.354 38.149 38.487 0.027 0.000 0.885 61 N HN 0.154 nan 8.380 nan 0.000 0.547 62 V N 1.506 121.431 119.914 0.019 0.000 2.435 62 V HA 0.228 4.336 4.120 -0.020 0.000 0.290 62 V C 0.554 176.650 176.094 0.005 0.000 1.030 62 V CA -0.591 61.713 62.300 0.008 0.000 0.881 62 V CB 1.686 33.510 31.823 0.002 0.000 0.983 62 V HN 0.270 nan 8.190 nan 0.000 0.445 63 E N 4.140 124.347 120.200 0.012 0.000 2.324 63 E HA 0.380 4.718 4.350 -0.020 0.000 0.271 63 E C -1.279 175.348 176.600 0.044 0.000 1.028 63 E CA -0.179 56.235 56.400 0.023 0.000 0.890 63 E CB 0.618 30.333 29.700 0.024 0.000 1.004 63 E HN 0.560 nan 8.360 nan 0.000 0.431 64 I N 4.221 124.820 120.570 0.048 0.000 2.499 64 I HA 0.227 4.385 4.170 -0.020 0.000 0.288 64 I C -0.491 175.694 176.117 0.114 0.000 1.048 64 I CA -0.405 60.952 61.300 0.094 0.000 1.062 64 I CB 2.031 40.060 38.000 0.049 0.000 1.238 64 I HN 0.456 nan 8.210 nan 0.000 0.426 65 E N 5.342 125.645 120.200 0.172 0.000 2.155 65 E HA 0.688 5.026 4.350 -0.020 0.000 0.264 65 E C -1.468 175.273 176.600 0.235 0.000 0.886 65 E CA -0.487 56.013 56.400 0.165 0.000 0.752 65 E CB 2.779 32.556 29.700 0.129 0.000 1.133 65 E HN 0.335 nan 8.360 nan 0.000 0.414 66 V N 4.739 124.773 119.914 0.200 0.000 3.147 66 V HA 0.230 4.338 4.120 -0.020 0.000 0.299 66 V C -0.419 175.776 176.094 0.168 0.000 1.302 66 V CA -0.568 61.860 62.300 0.213 0.000 1.015 66 V CB 1.618 33.615 31.823 0.290 0.000 1.086 66 V HN 0.890 nan 8.190 nan 0.000 0.437 67 L N 5.118 126.438 121.223 0.162 0.000 3.781 67 L HA -0.199 4.129 4.340 -0.020 0.000 0.426 67 L C 0.716 177.651 176.870 0.109 0.000 1.197 67 L CA 0.941 55.869 54.840 0.148 0.000 0.907 67 L CB -1.171 40.992 42.059 0.173 0.000 1.812 67 L HN 1.035 nan 8.230 nan 0.000 0.956 68 N N -0.448 118.311 118.700 0.097 0.000 2.754 68 N HA -0.169 4.559 4.740 -0.020 0.000 0.248 68 N C -0.002 175.544 175.510 0.059 0.000 1.093 68 N CA 1.620 54.711 53.050 0.067 0.000 0.699 68 N CB -0.520 37.998 38.487 0.051 0.000 1.016 68 N HN 0.633 nan 8.380 nan 0.000 0.552 69 K N -0.144 120.298 120.400 0.070 0.000 2.508 69 K HA 0.465 4.773 4.320 -0.020 0.000 0.260 69 K C -0.476 176.159 176.600 0.058 0.000 0.949 69 K CA -0.658 55.662 56.287 0.056 0.000 0.834 69 K CB 2.344 34.878 32.500 0.057 0.000 1.365 69 K HN -0.003 nan 8.250 nan 0.000 0.437 70 K N 2.318 122.742 120.400 0.040 0.000 2.450 70 K HA 0.393 4.701 4.320 -0.020 0.000 0.257 70 K C -0.871 175.743 176.600 0.024 0.000 0.953 70 K CA -0.636 55.673 56.287 0.037 0.000 0.844 70 K CB 1.216 33.732 32.500 0.026 0.000 1.103 70 K HN 0.454 nan 8.250 nan 0.000 0.429 71 V N 0.383 120.309 119.914 0.020 0.000 3.181 71 V HA 0.712 4.820 4.120 -0.020 0.000 0.314 71 V C -0.811 175.280 176.094 -0.006 0.000 1.173 71 V CA -1.153 61.147 62.300 0.001 0.000 1.052 71 V CB 1.940 33.753 31.823 -0.016 0.000 1.123 71 V HN 0.631 nan 8.190 nan 0.000 0.454 72 R N 0.699 121.189 120.500 -0.015 0.000 2.502 72 R HA 0.875 5.203 4.340 -0.020 0.000 0.300 72 R C -0.631 175.652 176.300 -0.029 0.000 0.984 72 R CA -0.023 56.069 56.100 -0.014 0.000 0.882 72 R CB 1.559 31.857 30.300 -0.004 0.000 1.180 72 R HN 1.265 nan 8.270 nan 0.000 0.444 73 A N 1.453 124.249 122.820 -0.039 0.000 2.568 73 A HA 0.675 4.983 4.320 -0.020 0.000 0.291 73 A C -0.808 176.758 177.584 -0.030 0.000 1.159 73 A CA -0.570 51.435 52.037 -0.053 0.000 0.679 73 A CB 1.752 20.684 19.000 -0.113 0.000 1.285 73 A HN 0.413 nan 8.150 nan 0.000 0.428 74 T N 0.834 115.372 114.554 -0.027 0.000 2.845 74 T HA 0.611 4.949 4.350 -0.020 0.000 0.288 74 T C -0.421 174.285 174.700 0.010 0.000 0.980 74 T CA 0.401 62.509 62.100 0.013 0.000 1.071 74 T CB 0.201 69.077 68.868 0.014 0.000 0.941 74 T HN 0.415 nan 8.240 nan 0.000 0.487 75 I N 2.459 123.074 120.570 0.075 0.000 2.769 75 I HA 0.449 4.607 4.170 -0.020 0.000 0.298 75 I C -0.765 175.457 176.117 0.175 0.000 1.128 75 I CA -0.888 60.469 61.300 0.094 0.000 1.031 75 I CB 2.220 40.266 38.000 0.077 0.000 1.235 75 I HN 0.424 nan 8.210 nan 0.000 0.423 76 M N 4.603 124.286 119.600 0.139 0.000 2.311 76 M HA 0.389 4.857 4.480 -0.020 0.000 0.325 76 M C -0.631 175.752 176.300 0.139 0.000 1.061 76 M CA -0.651 54.731 55.300 0.137 0.000 0.957 76 M CB 2.075 34.721 32.600 0.076 0.000 1.646 76 M HN 0.529 nan 8.290 nan 0.000 0.434 77 T N 0.132 114.784 114.554 0.163 0.000 2.824 77 T HA 0.934 5.272 4.350 -0.020 0.000 0.280 77 T C -0.036 174.698 174.700 0.057 0.000 0.995 77 T CA -0.684 61.486 62.100 0.117 0.000 1.009 77 T CB 1.833 70.792 68.868 0.152 0.000 0.955 77 T HN 0.899 nan 8.240 nan 0.000 0.452 78 G N 0.889 109.711 108.800 0.036 0.000 2.488 78 G HA2 0.431 4.379 3.960 -0.020 0.000 0.301 78 G HA3 0.431 4.379 3.960 -0.020 0.000 0.301 78 G C -1.806 173.101 174.900 0.012 0.000 1.339 78 G CA -0.853 44.257 45.100 0.015 0.000 0.803 78 G HN 0.673 nan 8.290 nan 0.000 0.482 79 D N 0.536 120.940 120.400 0.007 0.000 2.517 79 D HA 0.458 5.086 4.640 -0.020 0.000 0.220 79 D C 0.219 176.524 176.300 0.008 0.000 1.158 79 D CA 0.162 54.166 54.000 0.006 0.000 0.992 79 D CB 0.376 41.178 40.800 0.003 0.000 1.058 79 D HN 0.358 nan 8.370 nan 0.000 0.516 80 T N 2.347 116.906 114.554 0.008 0.000 2.859 80 T HA 0.426 4.764 4.350 -0.020 0.000 0.281 80 T C -1.588 173.111 174.700 -0.002 0.000 1.005 80 T CA -1.783 60.321 62.100 0.006 0.000 1.025 80 T CB 1.528 70.402 68.868 0.011 0.000 0.977 80 T HN 0.187 nan 8.240 nan 0.000 0.458 81 P HA 0.323 nan 4.420 nan 0.000 0.245 81 P C -0.092 177.198 177.300 -0.015 0.000 1.212 81 P CA 0.241 63.335 63.100 -0.010 0.000 0.774 81 P CB 0.187 31.882 31.700 -0.010 0.000 0.999 82 I N -0.368 120.193 120.570 -0.016 0.000 2.731 82 I HA 0.222 4.381 4.170 -0.020 0.000 0.289 82 I C -1.506 174.596 176.117 -0.026 0.000 1.399 82 I CA -0.831 60.454 61.300 -0.025 0.000 1.048 82 I CB 1.973 39.957 38.000 -0.026 0.000 1.345 82 I HN -0.355 nan 8.210 nan 0.000 0.425 83 N N 7.685 126.358 118.700 -0.045 0.000 2.475 83 N HA 0.475 5.203 4.740 -0.020 0.000 0.267 83 N C -0.995 174.484 175.510 -0.051 0.000 1.169 83 N CA 0.307 53.326 53.050 -0.053 0.000 0.947 83 N CB 0.970 39.395 38.487 -0.104 0.000 1.061 83 N HN 0.409 nan 8.380 nan 0.000 0.466 84 I N 2.179 122.760 120.570 0.018 0.000 2.509 84 I HA 0.330 4.488 4.170 -0.020 0.000 0.293 84 I C -0.870 175.403 176.117 0.260 0.000 1.020 84 I CA -0.705 60.637 61.300 0.070 0.000 1.088 84 I CB 1.464 39.496 38.000 0.053 0.000 1.267 84 I HN 0.172 nan 8.210 nan 0.000 0.430 85 F N 4.014 123.943 119.950 -0.034 0.000 2.382 85 F HA 0.572 5.088 4.527 -0.018 0.000 0.361 85 F C 0.701 176.480 175.800 -0.034 0.000 1.109 85 F CA -1.107 56.875 58.000 -0.030 0.000 1.031 85 F CB 1.422 40.400 39.000 -0.038 0.000 1.234 85 F HN 0.410 nan 8.300 nan 0.000 0.445 86 G N 3.353 112.202 108.800 0.082 0.000 2.532 86 G HA2 0.266 4.214 3.960 -0.020 0.000 0.291 86 G HA3 0.266 4.214 3.960 -0.020 0.000 0.291 86 G C 1.017 175.911 174.900 -0.010 0.000 1.349 86 G CA -0.631 44.485 45.100 0.027 0.000 1.038 86 G HN 0.597 nan 8.290 nan 0.000 0.518 87 R N 0.163 120.656 120.500 -0.012 0.000 2.154 87 R HA -0.191 4.137 4.340 -0.020 0.000 0.248 87 R C 2.435 178.716 176.300 -0.033 0.000 1.155 87 R CA 1.761 57.849 56.100 -0.020 0.000 0.979 87 R CB -0.216 30.074 30.300 -0.016 0.000 0.869 87 R HN 0.724 nan 8.270 nan 0.000 0.452 88 N N 0.945 119.619 118.700 -0.043 0.000 2.120 88 N HA -0.189 4.539 4.740 -0.020 0.000 0.188 88 N C 1.749 177.207 175.510 -0.086 0.000 1.024 88 N CA 1.527 54.544 53.050 -0.055 0.000 0.852 88 N CB -0.359 38.096 38.487 -0.053 0.000 1.003 88 N HN 0.283 nan 8.380 nan 0.000 0.424 89 I N 0.828 121.316 120.570 -0.138 0.000 2.339 89 I HA -0.088 4.070 4.170 -0.020 0.000 0.245 89 I C 2.451 178.502 176.117 -0.111 0.000 1.096 89 I CA 0.338 61.517 61.300 -0.201 0.000 1.408 89 I CB -0.122 37.598 38.000 -0.467 0.000 1.092 89 I HN 0.011 nan 8.210 nan 0.000 0.423 90 L N 0.568 121.750 121.223 -0.068 0.000 2.043 90 L HA -0.255 4.073 4.340 -0.020 0.000 0.212 90 L C 2.806 179.665 176.870 -0.019 0.000 1.075 90 L CA 2.267 57.092 54.840 -0.024 0.000 0.752 90 L CB -1.352 40.699 42.059 -0.013 0.000 0.891 90 L HN 0.455 nan 8.230 nan 0.000 0.432 91 T N -2.439 112.100 114.554 -0.025 0.000 2.777 91 T HA -0.076 4.262 4.350 -0.020 0.000 0.266 91 T C 1.998 176.688 174.700 -0.016 0.000 1.040 91 T CA 0.848 62.938 62.100 -0.016 0.000 1.141 91 T CB -0.459 68.399 68.868 -0.017 0.000 0.868 91 T HN 0.317 nan 8.240 nan 0.000 0.444 92 A N 1.112 123.915 122.820 -0.028 0.000 1.978 92 A HA 0.101 4.409 4.320 -0.020 0.000 0.220 92 A C 2.239 179.813 177.584 -0.015 0.000 1.170 92 A CA 1.229 53.250 52.037 -0.026 0.000 0.636 92 A CB -0.846 18.127 19.000 -0.044 0.000 0.810 92 A HN 0.434 nan 8.150 nan 0.000 0.448 93 L N -1.638 119.577 121.223 -0.012 0.000 2.418 93 L HA 0.237 4.565 4.340 -0.020 0.000 0.218 93 L C 1.686 178.568 176.870 0.020 0.000 1.125 93 L CA 1.514 56.359 54.840 0.009 0.000 0.835 93 L CB -0.076 41.996 42.059 0.021 0.000 0.953 93 L HN 0.671 nan 8.230 nan 0.000 0.454 94 G N -1.485 107.323 108.800 0.013 0.000 2.157 94 G HA2 -0.284 3.665 3.960 -0.020 0.000 0.239 94 G HA3 -0.284 3.665 3.960 -0.020 0.000 0.239 94 G C 0.534 175.448 174.900 0.024 0.000 0.982 94 G CA 0.247 45.358 45.100 0.018 0.000 0.650 94 G HN 0.234 nan 8.290 nan 0.000 0.527 95 M N 0.732 120.347 119.600 0.025 0.000 2.226 95 M HA 0.517 4.985 4.480 -0.020 0.000 0.324 95 M C 0.765 177.077 176.300 0.020 0.000 1.112 95 M CA 0.589 55.907 55.300 0.030 0.000 1.176 95 M CB 1.272 33.888 32.600 0.027 0.000 1.430 95 M HN 0.198 nan 8.290 nan 0.000 0.462 96 S N 1.000 116.715 115.700 0.025 0.000 2.627 96 S HA 0.757 5.215 4.470 -0.020 0.000 0.283 96 S C -1.803 172.807 174.600 0.017 0.000 1.127 96 S CA -0.808 57.402 58.200 0.018 0.000 0.863 96 S CB 1.608 64.820 63.200 0.021 0.000 1.121 96 S HN 0.538 nan 8.310 nan 0.000 0.479 97 L N 3.416 124.644 121.223 0.008 0.000 2.343 97 L HA 0.691 5.020 4.340 -0.020 0.000 0.278 97 L C -1.430 175.443 176.870 0.006 0.000 0.996 97 L CA -0.037 54.805 54.840 0.004 0.000 0.831 97 L CB 0.982 43.037 42.059 -0.008 0.000 1.232 97 L HN 0.665 nan 8.230 nan 0.000 0.413 98 N N 3.907 122.614 118.700 0.011 0.000 2.240 98 N HA 0.706 5.434 4.740 -0.020 0.000 0.302 98 N C -1.334 174.181 175.510 0.008 0.000 1.106 98 N CA -0.660 52.397 53.050 0.011 0.000 0.778 98 N CB 2.120 40.619 38.487 0.019 0.000 1.431 98 N HN 0.519 nan 8.380 nan 0.000 0.479 99 L N 0.000 121.227 121.223 0.006 0.000 2.949 99 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 99 L CA 0.000 54.843 54.840 0.004 0.000 0.813 99 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 99 L HN 0.000 nan 8.230 nan 0.000 0.502