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 1i55_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN NDTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 1 G C 0.000 174.918 174.900 0.029 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 D N 0.440 120.860 120.400 0.033 0.000 2.352 2 D HA 0.287 4.918 4.640 -0.015 0.000 0.245 2 D C 1.712 178.042 176.300 0.050 0.000 1.224 2 D CA -0.252 53.767 54.000 0.032 0.000 0.879 2 D CB 1.575 42.389 40.800 0.023 0.000 1.057 2 D HN 0.035 nan 8.370 nan 0.000 0.491 3 V N 4.553 124.502 119.914 0.059 0.000 2.332 3 V HA -0.268 3.843 4.120 -0.015 0.000 0.248 3 V C 2.454 178.602 176.094 0.090 0.000 1.055 3 V CA 2.190 64.556 62.300 0.110 0.000 1.038 3 V CB -0.641 31.241 31.823 0.099 0.000 0.651 3 V HN 0.699 nan 8.190 nan 0.000 0.450 4 A N -0.362 122.482 122.820 0.040 0.000 1.902 4 A HA -0.236 4.075 4.320 -0.015 0.000 0.217 4 A C 2.307 179.872 177.584 -0.032 0.000 1.181 4 A CA 1.958 53.995 52.037 0.001 0.000 0.623 4 A CB -0.412 18.590 19.000 0.004 0.000 0.818 4 A HN 0.547 nan 8.150 nan 0.000 0.443 5 K N -0.902 119.493 120.400 -0.009 0.000 2.097 5 K HA -0.068 4.243 4.320 -0.015 0.000 0.205 5 K C 2.116 178.702 176.600 -0.024 0.000 1.050 5 K CA 0.972 57.251 56.287 -0.013 0.000 0.938 5 K CB -0.393 32.111 32.500 0.007 0.000 0.718 5 K HN 0.468 nan 8.250 nan 0.000 0.442 6 G N 1.898 110.698 108.800 0.000 0.000 2.422 6 G HA2 -0.281 3.669 3.960 -0.015 0.000 0.218 6 G HA3 -0.281 3.669 3.960 -0.015 0.000 0.218 6 G C 1.434 176.223 174.900 -0.186 0.000 1.146 6 G CA 0.692 45.806 45.100 0.023 0.000 0.769 6 G HN 0.236 nan 8.290 nan 0.000 0.547 7 K N 0.609 120.728 120.400 -0.469 0.000 2.057 7 K HA -0.070 4.241 4.320 -0.015 0.000 0.207 7 K C 2.403 178.780 176.600 -0.373 0.000 1.049 7 K CA 1.270 56.981 56.287 -0.960 0.000 0.931 7 K CB -0.157 31.912 32.500 -0.718 0.000 0.714 7 K HN 0.198 nan 8.250 nan 0.000 0.440 8 K N -0.325 119.965 120.400 -0.184 0.000 2.148 8 K HA -0.071 4.240 4.320 -0.015 0.000 0.204 8 K C 2.052 178.624 176.600 -0.046 0.000 1.050 8 K CA 1.632 57.869 56.287 -0.083 0.000 0.942 8 K CB -0.038 32.431 32.500 -0.052 0.000 0.724 8 K HN 0.195 nan 8.250 nan 0.000 0.446 9 T N 1.131 115.663 114.554 -0.035 0.000 2.777 9 T HA -0.130 4.211 4.350 -0.015 0.000 0.266 9 T C 1.444 176.144 174.700 0.000 0.000 1.040 9 T CA 1.016 63.117 62.100 0.001 0.000 1.141 9 T CB -0.287 68.599 68.868 0.031 0.000 0.868 9 T HN 0.184 nan 8.240 nan 0.000 0.444 10 F N 1.903 121.780 119.950 -0.122 0.000 2.102 10 F HA -0.125 4.394 4.527 -0.013 0.000 0.298 10 F C 2.253 178.012 175.800 -0.068 0.000 1.105 10 F CA 0.915 58.867 58.000 -0.079 0.000 1.239 10 F CB -0.586 38.382 39.000 -0.052 0.000 0.991 10 F HN -0.111 nan 8.300 nan 0.000 0.474 11 V N 0.547 120.530 119.914 0.115 0.000 2.392 11 V HA -0.347 3.764 4.120 -0.015 0.000 0.249 11 V C 2.396 178.457 176.094 -0.054 0.000 1.059 11 V CA 2.380 64.713 62.300 0.055 0.000 1.051 11 V CB -0.858 30.997 31.823 0.052 0.000 0.658 11 V HN 0.516 nan 8.190 nan 0.000 0.455 12 Q N -0.289 119.476 119.800 -0.058 0.000 2.137 12 Q HA -0.137 4.194 4.340 -0.015 0.000 0.198 12 Q C 1.992 177.946 176.000 -0.077 0.000 0.960 12 Q CA 1.332 57.105 55.803 -0.050 0.000 0.847 12 Q CB 0.155 28.880 28.738 -0.020 0.000 0.915 12 Q HN 0.607 nan 8.270 nan 0.000 0.448 13 K N -1.720 118.598 120.400 -0.136 0.000 2.391 13 K HA 0.168 4.479 4.320 -0.015 0.000 0.197 13 K C 1.412 177.753 176.600 -0.431 0.000 1.087 13 K CA 0.235 56.419 56.287 -0.172 0.000 1.012 13 K CB 0.989 33.467 32.500 -0.036 0.000 0.925 13 K HN 0.208 nan 8.250 nan 0.000 0.547 14 C N -0.269 118.672 119.300 -0.599 0.000 2.937 14 C HA 0.318 4.769 4.460 -0.015 0.000 0.426 14 C C 2.547 177.109 174.990 -0.714 0.000 1.321 14 C CA -0.122 58.424 59.018 -0.786 0.000 2.082 14 C CB 0.104 27.129 27.740 -1.192 0.000 2.834 14 C HN 0.422 nan 8.230 nan 0.000 0.593 15 A N 2.407 124.797 122.820 -0.716 0.000 1.986 15 A HA -0.256 4.055 4.320 -0.015 0.000 0.220 15 A C 2.295 179.818 177.584 -0.101 0.000 1.171 15 A CA 2.181 54.073 52.037 -0.242 0.000 0.640 15 A CB -0.589 18.399 19.000 -0.021 0.000 0.811 15 A HN 0.788 nan 8.150 nan 0.000 0.451 16 Q N -0.976 118.741 119.800 -0.138 0.000 2.291 16 Q HA -0.139 4.191 4.340 -0.015 0.000 0.206 16 Q C 1.534 177.470 176.000 -0.107 0.000 0.976 16 Q CA 1.866 57.615 55.803 -0.089 0.000 0.875 16 Q CB -0.746 27.945 28.738 -0.079 0.000 0.927 16 Q HN 0.646 nan 8.270 nan 0.000 0.450 17 C N -0.106 119.085 119.300 -0.182 0.000 3.491 17 C HA 0.398 4.849 4.460 -0.015 0.000 0.298 17 C C 0.267 174.974 174.990 -0.471 0.000 1.424 17 C CA -0.536 58.300 59.018 -0.304 0.000 1.772 17 C CB -0.259 27.247 27.740 -0.390 0.000 2.447 17 C HN 0.426 nan 8.230 nan 0.000 0.670 18 H N 0.475 119.531 119.070 -0.023 0.000 2.961 18 H HA 0.498 5.044 4.556 -0.016 0.000 0.371 18 H C -0.517 174.966 175.328 0.258 0.000 1.190 18 H CA 0.231 56.341 56.048 0.104 0.000 1.138 18 H CB 2.096 31.946 29.762 0.146 0.000 1.816 18 H HN 0.228 nan 8.280 nan 0.000 0.551 19 T N -1.601 113.183 114.554 0.383 0.000 2.924 19 T HA 0.454 4.794 4.350 -0.015 0.000 0.291 19 T C 0.942 175.789 174.700 0.245 0.000 1.045 19 T CA -0.523 61.748 62.100 0.285 0.000 1.015 19 T CB 1.571 70.535 68.868 0.161 0.000 1.103 19 T HN 0.371 nan 8.240 nan 0.000 0.496 20 V N -2.127 117.867 119.914 0.134 0.000 3.539 20 V HA 0.299 4.410 4.120 -0.015 0.000 0.262 20 V C 0.764 176.985 176.094 0.212 0.000 1.381 20 V CA -0.031 62.323 62.300 0.090 0.000 1.060 20 V CB -0.773 30.957 31.823 -0.155 0.000 0.842 20 V HN 1.022 nan 8.190 nan 0.000 0.445 21 E N 2.217 122.481 120.200 0.106 0.000 2.422 21 E HA 0.019 4.360 4.350 -0.015 0.000 0.260 21 E C -0.149 176.301 176.600 -0.250 0.000 1.108 21 E CA -0.400 55.990 56.400 -0.017 0.000 0.943 21 E CB 0.195 29.847 29.700 -0.080 0.000 0.961 21 E HN 0.358 nan 8.360 nan 0.000 0.443 22 N N 0.877 119.027 118.700 -0.916 0.000 2.440 22 N HA 0.069 4.800 4.740 -0.015 0.000 0.265 22 N C 0.649 175.809 175.510 -0.583 0.000 1.239 22 N CA 1.394 53.624 53.050 -1.366 0.000 0.909 22 N CB 0.412 37.802 38.487 -1.827 0.000 1.066 22 N HN 0.815 nan 8.380 nan 0.000 0.474 23 G N 1.727 110.301 108.800 -0.377 0.000 2.157 23 G HA2 -0.182 3.769 3.960 -0.015 0.000 0.248 23 G HA3 -0.182 3.769 3.960 -0.015 0.000 0.248 23 G C 0.518 175.326 174.900 -0.154 0.000 0.979 23 G CA 0.072 45.045 45.100 -0.212 0.000 0.650 23 G HN 0.921 nan 8.290 nan 0.000 0.529 24 G N 0.281 109.004 108.800 -0.128 0.000 2.491 24 G HA2 0.485 4.436 3.960 -0.015 0.000 0.238 24 G HA3 0.485 4.436 3.960 -0.015 0.000 0.238 24 G C 0.472 175.312 174.900 -0.100 0.000 1.277 24 G CA 0.429 45.489 45.100 -0.067 0.000 0.851 24 G HN 1.074 nan 8.290 nan 0.000 0.573 25 K N 0.811 121.170 120.400 -0.068 0.000 2.185 25 K HA 0.245 4.556 4.320 -0.015 0.000 0.271 25 K C -0.680 175.910 176.600 -0.016 0.000 1.013 25 K CA -0.743 55.486 56.287 -0.096 0.000 0.943 25 K CB 0.788 33.268 32.500 -0.034 0.000 0.998 25 K HN 0.448 nan 8.250 nan 0.000 0.468 26 H N 2.277 121.393 119.070 0.076 0.000 2.646 26 H HA 0.183 4.730 4.556 -0.015 0.000 0.325 26 H C -0.068 175.302 175.328 0.071 0.000 1.075 26 H CA -0.311 55.793 56.048 0.094 0.000 1.421 26 H CB 1.241 31.134 29.762 0.218 0.000 1.461 26 H HN 0.615 nan 8.280 nan 0.000 0.525 27 K N 1.608 122.098 120.400 0.151 0.000 4.324 27 K HA 0.194 4.505 4.320 -0.015 0.000 0.228 27 K C 1.664 178.298 176.600 0.056 0.000 1.063 27 K CA -0.470 55.857 56.287 0.067 0.000 1.901 27 K CB 0.019 32.523 32.500 0.007 0.000 2.896 27 K HN 0.093 nan 8.250 nan 0.000 0.708 28 V N 1.265 121.160 119.914 -0.031 0.000 2.358 28 V HA -0.068 4.043 4.120 -0.015 0.000 0.246 28 V C 1.232 177.318 176.094 -0.015 0.000 1.047 28 V CA 1.678 63.965 62.300 -0.021 0.000 1.035 28 V CB -0.450 31.332 31.823 -0.068 0.000 0.658 28 V HN 0.646 nan 8.190 nan 0.000 0.452 29 G N 0.145 108.786 108.800 -0.266 0.000 2.552 29 G HA2 0.565 4.516 3.960 -0.015 0.000 0.324 29 G HA3 0.565 4.516 3.960 -0.015 0.000 0.324 29 G C -2.866 171.718 174.900 -0.525 0.000 1.217 29 G CA -1.328 43.484 45.100 -0.480 0.000 0.989 29 G HN 0.162 nan 8.290 nan 0.000 0.490 30 P HA 0.048 nan 4.420 nan 0.000 0.274 30 P C -0.320 177.044 177.300 0.106 0.000 1.231 30 P CA -0.568 62.074 63.100 -0.763 0.000 0.790 30 P CB 1.064 32.079 31.700 -1.142 0.000 0.951 31 N N 2.224 121.192 118.700 0.446 0.000 2.454 31 N HA -0.003 4.728 4.740 -0.015 0.000 0.254 31 N C 0.531 176.194 175.510 0.254 0.000 1.228 31 N CA 0.027 53.278 53.050 0.336 0.000 0.900 31 N CB 0.379 39.019 38.487 0.255 0.000 1.089 31 N HN 0.352 nan 8.380 nan 0.000 0.449 32 L N 1.978 123.322 121.223 0.203 0.000 2.607 32 L HA 0.190 4.521 4.340 -0.015 0.000 0.228 32 L C 0.955 177.910 176.870 0.143 0.000 1.123 32 L CA -0.573 54.331 54.840 0.107 0.000 0.890 32 L CB -0.092 41.962 42.059 -0.008 0.000 1.103 32 L HN 0.535 nan 8.230 nan 0.000 0.468 33 W N 2.103 123.422 121.300 0.031 0.000 2.347 33 W HA 0.093 4.743 4.660 -0.015 0.000 0.333 33 W C 0.970 177.521 176.519 0.054 0.000 1.383 33 W CA 1.472 58.831 57.345 0.022 0.000 1.283 33 W CB 0.559 30.030 29.460 0.018 0.000 1.253 33 W HN 0.350 nan 8.180 nan 0.000 0.563 34 G N 4.280 112.792 108.800 -0.481 0.000 2.143 34 G HA2 -0.386 3.565 3.960 -0.015 0.000 0.249 34 G HA3 -0.386 3.565 3.960 -0.015 0.000 0.249 34 G C 0.491 175.363 174.900 -0.047 0.000 0.981 34 G CA 0.248 45.182 45.100 -0.276 0.000 0.665 34 G HN 0.647 nan 8.290 nan 0.000 0.528 35 L N -0.135 121.080 121.223 -0.013 0.000 2.012 35 L HA 0.299 4.630 4.340 -0.015 0.000 0.210 35 L C 1.594 178.480 176.870 0.027 0.000 1.073 35 L CA 1.570 56.405 54.840 -0.007 0.000 0.748 35 L CB -0.384 41.573 42.059 -0.171 0.000 0.891 35 L HN 0.266 nan 8.230 nan 0.000 0.431 36 F N 0.220 120.134 119.950 -0.060 0.000 2.538 36 F HA 0.358 4.876 4.527 -0.015 0.000 0.371 36 F C 1.649 177.446 175.800 -0.005 0.000 1.087 36 F CA 0.756 58.748 58.000 -0.014 0.000 1.250 36 F CB 0.287 39.242 39.000 -0.075 0.000 1.110 36 F HN 0.261 nan 8.300 nan 0.000 0.570 37 G N 2.251 111.151 108.800 0.166 0.000 2.179 37 G HA2 -0.317 3.634 3.960 -0.015 0.000 0.260 37 G HA3 -0.317 3.634 3.960 -0.015 0.000 0.260 37 G C 0.230 175.159 174.900 0.049 0.000 0.977 37 G CA -0.013 45.142 45.100 0.091 0.000 0.641 37 G HN 0.674 nan 8.290 nan 0.000 0.533 38 R N 0.537 121.075 120.500 0.063 0.000 2.664 38 R HA 0.588 4.919 4.340 -0.015 0.000 0.286 38 R C 0.497 176.784 176.300 -0.021 0.000 0.967 38 R CA -0.830 55.291 56.100 0.036 0.000 0.933 38 R CB 0.745 31.088 30.300 0.071 0.000 1.146 38 R HN 0.187 nan 8.270 nan 0.000 0.468 39 K N 0.801 121.146 120.400 -0.090 0.000 2.180 39 K HA 0.062 4.373 4.320 -0.015 0.000 0.251 39 K C -0.022 176.417 176.600 -0.269 0.000 1.014 39 K CA 0.063 56.217 56.287 -0.223 0.000 0.913 39 K CB 0.504 32.895 32.500 -0.182 0.000 1.008 39 K HN 0.697 nan 8.250 nan 0.000 0.490 40 T N -1.616 112.647 114.554 -0.485 0.000 2.932 40 T HA 0.179 4.520 4.350 -0.015 0.000 0.312 40 T C 0.940 175.443 174.700 -0.328 0.000 1.071 40 T CA -0.047 61.815 62.100 -0.397 0.000 1.128 40 T CB 0.493 69.064 68.868 -0.496 0.000 0.984 40 T HN 0.814 nan 8.240 nan 0.000 0.549 41 G N 2.468 110.989 108.800 -0.465 0.000 2.338 41 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.296 41 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.296 41 G C 0.409 174.927 174.900 -0.636 0.000 1.040 41 G CA 0.169 44.481 45.100 -1.312 0.000 1.004 41 G HN 0.766 nan 8.290 nan 0.000 0.509 42 Q N -1.297 118.402 119.800 -0.167 0.000 2.171 42 Q HA 0.454 4.785 4.340 -0.015 0.000 0.218 42 Q C 1.259 177.390 176.000 0.218 0.000 0.822 42 Q CA 0.525 56.357 55.803 0.048 0.000 0.987 42 Q CB 0.833 29.586 28.738 0.025 0.000 1.144 42 Q HN 1.075 nan 8.270 nan 0.000 0.494 43 A N 1.683 124.735 122.820 0.386 0.000 2.492 43 A HA 0.059 4.370 4.320 -0.015 0.000 0.254 43 A C 0.287 178.106 177.584 0.391 0.000 1.091 43 A CA -0.073 52.197 52.037 0.389 0.000 0.768 43 A CB 0.012 19.236 19.000 0.373 0.000 1.028 43 A HN 0.225 nan 8.150 nan 0.000 0.498 44 E N 1.900 122.299 120.200 0.331 0.000 2.417 44 E HA 0.297 4.638 4.350 -0.015 0.000 0.261 44 E C 1.294 178.120 176.600 0.376 0.000 1.000 44 E CA 0.938 57.511 56.400 0.288 0.000 0.919 44 E CB 0.048 29.871 29.700 0.205 0.000 0.955 44 E HN 1.418 nan 8.360 nan 0.000 0.455 45 G N 3.632 112.599 108.800 0.278 0.000 2.184 45 G HA2 -0.344 3.607 3.960 -0.015 0.000 0.264 45 G HA3 -0.344 3.607 3.960 -0.015 0.000 0.264 45 G C -0.303 174.733 174.900 0.227 0.000 0.975 45 G CA 0.613 45.864 45.100 0.253 0.000 0.642 45 G HN 0.636 nan 8.290 nan 0.000 0.536 46 Y N 1.890 122.178 120.300 -0.020 0.000 2.308 46 Y HA 0.584 5.125 4.550 -0.016 0.000 0.329 46 Y C 0.470 176.231 175.900 -0.232 0.000 1.111 46 Y CA -0.349 57.514 58.100 -0.396 0.000 1.179 46 Y CB 1.486 39.339 38.460 -1.012 0.000 1.201 46 Y HN 0.065 nan 8.280 nan 0.000 0.483 47 S N 6.677 121.834 115.700 -0.905 0.000 2.681 47 S HA 0.221 4.682 4.470 -0.015 0.000 0.313 47 S C -0.989 173.310 174.600 -0.501 0.000 1.137 47 S CA -0.337 57.559 58.200 -0.507 0.000 1.045 47 S CB -0.799 62.168 63.200 -0.389 0.000 1.208 47 S HN 0.535 nan 8.310 nan 0.000 0.523 48 Y N 1.675 121.951 120.300 -0.040 0.000 2.298 48 Y HA 0.286 4.827 4.550 -0.016 0.000 0.329 48 Y C 1.774 177.711 175.900 0.062 0.000 1.293 48 Y CA -0.680 57.510 58.100 0.150 0.000 1.388 48 Y CB 0.420 39.005 38.460 0.207 0.000 1.309 48 Y HN 0.450 nan 8.280 nan 0.000 0.544 49 T N -2.518 112.205 114.554 0.282 0.000 2.766 49 T HA 0.040 4.381 4.350 -0.015 0.000 0.295 49 T C 0.567 175.345 174.700 0.131 0.000 1.024 49 T CA -0.643 61.551 62.100 0.157 0.000 1.018 49 T CB 0.659 69.614 68.868 0.146 0.000 1.002 49 T HN 0.545 nan 8.240 nan 0.000 0.532 50 D N 0.717 121.162 120.400 0.075 0.000 2.178 50 D HA -0.030 4.601 4.640 -0.015 0.000 0.201 50 D C 2.325 178.641 176.300 0.026 0.000 0.980 50 D CA 1.491 55.516 54.000 0.042 0.000 0.842 50 D CB -0.707 40.108 40.800 0.024 0.000 0.948 50 D HN 0.729 nan 8.370 nan 0.000 0.472 51 A N 0.895 123.740 122.820 0.041 0.000 1.877 51 A HA -0.245 4.066 4.320 -0.015 0.000 0.216 51 A C 2.043 179.634 177.584 0.011 0.000 1.186 51 A CA 1.879 53.931 52.037 0.025 0.000 0.620 51 A CB -0.996 18.035 19.000 0.051 0.000 0.822 51 A HN 0.303 nan 8.150 nan 0.000 0.443 52 N N -0.735 118.005 118.700 0.067 0.000 2.084 52 N HA -0.170 4.561 4.740 -0.015 0.000 0.190 52 N C 1.762 177.212 175.510 -0.101 0.000 1.030 52 N CA 1.442 54.520 53.050 0.045 0.000 0.849 52 N CB -0.128 38.487 38.487 0.214 0.000 1.012 52 N HN 0.480 nan 8.380 nan 0.000 0.423 53 K N -0.211 120.136 120.400 -0.088 0.000 2.097 53 K HA -0.003 4.308 4.320 -0.015 0.000 0.206 53 K C 1.772 178.294 176.600 -0.132 0.000 1.049 53 K CA 1.121 57.320 56.287 -0.146 0.000 0.933 53 K CB 0.048 32.510 32.500 -0.063 0.000 0.717 53 K HN 0.108 nan 8.250 nan 0.000 0.442 54 S N 0.940 116.581 115.700 -0.098 0.000 2.501 54 S HA -0.025 4.436 4.470 -0.015 0.000 0.220 54 S C 1.532 176.047 174.600 -0.143 0.000 0.997 54 S CA 0.469 58.608 58.200 -0.102 0.000 0.919 54 S CB 0.096 63.256 63.200 -0.068 0.000 0.778 54 S HN 0.162 nan 8.310 nan 0.000 0.523 55 K N 2.083 122.374 120.400 -0.182 0.000 2.107 55 K HA -0.152 4.159 4.320 -0.015 0.000 0.211 55 K C 1.425 177.865 176.600 -0.266 0.000 1.049 55 K CA 1.703 57.837 56.287 -0.256 0.000 0.927 55 K CB -0.976 31.318 32.500 -0.342 0.000 0.714 55 K HN 0.389 nan 8.250 nan 0.000 0.452 56 G N -0.476 108.168 108.800 -0.259 0.000 2.189 56 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.267 56 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.267 56 G C 0.267 175.012 174.900 -0.258 0.000 0.975 56 G CA 0.625 45.589 45.100 -0.227 0.000 0.644 56 G HN 0.581 nan 8.290 nan 0.000 0.537 57 I N -1.635 118.719 120.570 -0.361 0.000 2.797 57 I HA 0.768 4.929 4.170 -0.015 0.000 0.310 57 I C 0.508 176.358 176.117 -0.445 0.000 0.990 57 I CA -1.532 59.556 61.300 -0.354 0.000 1.228 57 I CB 1.387 39.187 38.000 -0.333 0.000 1.406 57 I HN -0.050 nan 8.210 nan 0.000 0.534 58 V N 3.336 123.067 119.914 -0.306 0.000 2.407 58 V HA 0.213 4.324 4.120 -0.015 0.000 0.278 58 V C -0.596 175.376 176.094 -0.203 0.000 1.037 58 V CA -0.332 61.822 62.300 -0.243 0.000 0.900 58 V CB 0.679 32.441 31.823 -0.102 0.000 0.983 58 V HN 0.706 nan 8.190 nan 0.000 0.459 59 W N 5.969 127.190 121.300 -0.132 0.000 2.303 59 W HA 0.406 5.056 4.660 -0.017 0.000 0.318 59 W C 0.493 176.858 176.519 -0.255 0.000 1.362 59 W CA -0.004 57.204 57.345 -0.230 0.000 1.234 59 W CB 0.618 29.880 29.460 -0.330 0.000 1.248 59 W HN 0.870 nan 8.180 nan 0.000 0.546 60 N N 0.146 118.885 118.700 0.064 0.000 3.378 60 N HA 0.094 4.825 4.740 -0.015 0.000 0.294 60 N C 0.174 175.734 175.510 0.084 0.000 1.544 60 N CA -0.757 52.337 53.050 0.073 0.000 0.872 60 N CB 0.086 38.656 38.487 0.137 0.000 1.670 60 N HN 0.274 nan 8.380 nan 0.000 0.551 61 N N -0.424 118.404 118.700 0.213 0.000 2.036 61 N HA -0.255 4.476 4.740 -0.015 0.000 0.195 61 N C 0.952 176.521 175.510 0.098 0.000 1.037 61 N CA 2.432 55.589 53.050 0.178 0.000 0.855 61 N CB -0.220 38.360 38.487 0.155 0.000 1.033 61 N HN 0.679 nan 8.380 nan 0.000 0.423 62 D N -1.159 119.291 120.400 0.083 0.000 2.117 62 D HA -0.162 4.469 4.640 -0.015 0.000 0.198 62 D C 1.660 177.987 176.300 0.046 0.000 0.982 62 D CA 2.053 56.088 54.000 0.058 0.000 0.828 62 D CB -0.737 40.094 40.800 0.052 0.000 0.967 62 D HN 0.501 nan 8.370 nan 0.000 0.464 63 T N -0.510 114.093 114.554 0.081 0.000 2.857 63 T HA -0.008 4.333 4.350 -0.015 0.000 0.266 63 T C 2.508 177.297 174.700 0.148 0.000 1.048 63 T CA 0.375 62.533 62.100 0.096 0.000 1.139 63 T CB -0.623 68.347 68.868 0.169 0.000 0.874 63 T HN 0.115 nan 8.240 nan 0.000 0.455 64 L N -0.307 121.007 121.223 0.153 0.000 2.093 64 L HA 0.023 4.354 4.340 -0.015 0.000 0.208 64 L C 3.014 179.894 176.870 0.016 0.000 1.085 64 L CA 0.921 55.771 54.840 0.017 0.000 0.755 64 L CB -0.493 41.464 42.059 -0.171 0.000 0.904 64 L HN 0.219 nan 8.230 nan 0.000 0.435 65 M N -0.609 119.001 119.600 0.016 0.000 2.117 65 M HA -0.233 4.238 4.480 -0.015 0.000 0.262 65 M C 2.156 178.441 176.300 -0.025 0.000 1.065 65 M CA 1.656 56.961 55.300 0.008 0.000 1.114 65 M CB -0.850 31.763 32.600 0.022 0.000 1.361 65 M HN 0.303 nan 8.290 nan 0.000 0.408 66 E N -0.643 119.512 120.200 -0.074 0.000 2.046 66 E HA -0.227 4.114 4.350 -0.015 0.000 0.190 66 E C 2.096 178.589 176.600 -0.179 0.000 0.982 66 E CA 1.032 57.349 56.400 -0.139 0.000 0.800 66 E CB -0.286 29.282 29.700 -0.220 0.000 0.756 66 E HN 0.472 nan 8.360 nan 0.000 0.449 67 Y N 1.273 121.313 120.300 -0.434 0.000 2.081 67 Y HA -0.251 4.293 4.550 -0.010 0.000 0.280 67 Y C 2.018 177.899 175.900 -0.032 0.000 1.163 67 Y CA 1.865 59.819 58.100 -0.243 0.000 1.135 67 Y CB -0.168 38.272 38.460 -0.033 0.000 0.970 67 Y HN 0.044 nan 8.280 nan 0.000 0.498 68 L N 0.431 121.564 121.223 -0.150 0.000 2.353 68 L HA -0.197 4.133 4.340 -0.015 0.000 0.220 68 L C 2.430 179.248 176.870 -0.086 0.000 1.133 68 L CA 1.395 56.139 54.840 -0.160 0.000 0.798 68 L CB -0.504 41.536 42.059 -0.031 0.000 0.922 68 L HN 0.430 nan 8.230 nan 0.000 0.445 69 E N 0.197 120.350 120.200 -0.078 0.000 2.112 69 E HA -0.135 4.206 4.350 -0.015 0.000 0.190 69 E C 0.470 177.024 176.600 -0.076 0.000 0.979 69 E CA 0.523 56.890 56.400 -0.054 0.000 0.814 69 E CB 0.440 30.120 29.700 -0.033 0.000 0.762 69 E HN 0.232 nan 8.360 nan 0.000 0.460 70 N N -0.753 117.896 118.700 -0.084 0.000 2.827 70 N HA 0.120 4.851 4.740 -0.015 0.000 0.240 70 N C -2.532 172.946 175.510 -0.053 0.000 1.352 70 N CA -1.222 51.790 53.050 -0.065 0.000 0.760 70 N CB 1.310 39.790 38.487 -0.011 0.000 1.426 70 N HN -0.193 nan 8.380 nan 0.000 0.561 71 P HA -0.216 nan 4.420 nan 0.000 0.215 71 P C 1.093 178.483 177.300 0.150 0.000 1.163 71 P CA 2.163 65.133 63.100 -0.216 0.000 0.894 71 P CB 0.309 31.879 31.700 -0.216 0.000 0.791 72 K N 0.067 120.532 120.400 0.108 0.000 2.209 72 K HA -0.152 4.159 4.320 -0.015 0.000 0.204 72 K C 2.114 178.797 176.600 0.137 0.000 1.048 72 K CA 1.460 57.826 56.287 0.131 0.000 0.940 72 K CB -0.487 32.060 32.500 0.079 0.000 0.729 72 K HN 0.009 nan 8.250 nan 0.000 0.451 73 K N -0.083 120.397 120.400 0.134 0.000 2.062 73 K HA -0.177 4.134 4.320 -0.015 0.000 0.205 73 K C 1.948 178.674 176.600 0.211 0.000 1.051 73 K CA 1.066 57.436 56.287 0.137 0.000 0.941 73 K CB -0.202 32.366 32.500 0.112 0.000 0.719 73 K HN 0.248 nan 8.250 nan 0.000 0.440 74 Y N 0.714 121.102 120.300 0.148 0.000 2.263 74 Y HA 0.111 4.651 4.550 -0.017 0.000 0.292 74 Y C 0.473 176.487 175.900 0.189 0.000 1.130 74 Y CA 0.932 59.151 58.100 0.198 0.000 1.179 74 Y CB 0.514 39.188 38.460 0.357 0.000 0.998 74 Y HN -0.065 nan 8.280 nan 0.000 0.532 75 I N 3.446 124.188 120.570 0.287 0.000 2.782 75 I HA 0.234 4.395 4.170 -0.015 0.000 0.279 75 I C -2.567 173.637 176.117 0.145 0.000 1.247 75 I CA -2.000 59.395 61.300 0.157 0.000 1.062 75 I CB 1.057 39.222 38.000 0.274 0.000 1.421 75 I HN -0.097 nan 8.210 nan 0.000 0.558 76 P HA 0.052 nan 4.420 nan 0.000 0.264 76 P C 0.915 178.255 177.300 0.068 0.000 1.193 76 P CA 0.979 64.122 63.100 0.071 0.000 0.763 76 P CB 1.068 32.792 31.700 0.040 0.000 0.810 77 G N 1.366 110.213 108.800 0.078 0.000 2.176 77 G HA2 -0.220 3.731 3.960 -0.015 0.000 0.232 77 G HA3 -0.220 3.731 3.960 -0.015 0.000 0.232 77 G C 0.413 175.374 174.900 0.103 0.000 0.986 77 G CA 0.185 45.330 45.100 0.074 0.000 0.643 77 G HN 0.809 nan 8.290 nan 0.000 0.522 78 T N 0.613 115.251 114.554 0.140 0.000 2.903 78 T HA 0.415 4.756 4.350 -0.015 0.000 0.314 78 T C 1.711 176.510 174.700 0.165 0.000 1.078 78 T CA 1.037 63.250 62.100 0.187 0.000 1.114 78 T CB 0.463 69.493 68.868 0.270 0.000 0.987 78 T HN 0.598 nan 8.240 nan 0.000 0.548 79 K N 3.712 124.218 120.400 0.177 0.000 2.417 79 K HA 0.203 4.514 4.320 -0.015 0.000 0.196 79 K C 0.835 177.526 176.600 0.150 0.000 1.023 79 K CA -0.168 56.204 56.287 0.142 0.000 1.122 79 K CB 0.005 32.579 32.500 0.123 0.000 0.850 79 K HN 0.549 nan 8.250 nan 0.000 0.521 80 M N 2.769 122.487 119.600 0.196 0.000 2.266 80 M HA 0.150 4.620 4.480 -0.015 0.000 0.340 80 M C -0.954 175.451 176.300 0.175 0.000 1.486 80 M CA -0.392 55.026 55.300 0.197 0.000 1.209 80 M CB 0.402 33.171 32.600 0.283 0.000 1.714 80 M HN 0.006 nan 8.290 nan 0.000 0.459 81 I N 7.443 128.100 120.570 0.145 0.000 2.268 81 I HA 0.251 4.411 4.170 -0.015 0.000 0.290 81 I C -1.046 175.189 176.117 0.197 0.000 1.125 81 I CA 0.057 61.435 61.300 0.130 0.000 1.236 81 I CB -1.191 36.860 38.000 0.086 0.000 1.469 81 I HN 0.652 nan 8.210 nan 0.000 0.512 82 F N 3.388 123.335 119.950 -0.006 0.000 2.588 82 F HA 0.579 5.106 4.527 -0.001 0.000 0.318 82 F C 0.879 176.650 175.800 -0.048 0.000 1.155 82 F CA -0.654 57.328 58.000 -0.031 0.000 0.967 82 F CB 1.940 40.916 39.000 -0.040 0.000 1.236 82 F HN 0.336 nan 8.300 nan 0.000 0.455 83 A N 3.903 126.331 122.820 -0.654 0.000 1.972 83 A HA 0.431 4.742 4.320 -0.015 0.000 0.219 83 A C 1.188 178.456 177.584 -0.526 0.000 1.169 83 A CA 1.363 53.101 52.037 -0.497 0.000 0.635 83 A CB -1.164 17.590 19.000 -0.409 0.000 0.810 83 A HN 1.979 nan 8.150 nan 0.000 0.446 84 G N -2.006 106.215 108.800 -0.964 0.000 2.515 84 G HA2 0.134 4.085 3.960 -0.015 0.000 0.686 84 G HA3 0.134 4.085 3.960 -0.015 0.000 0.686 84 G C -0.717 174.041 174.900 -0.237 0.000 1.274 84 G CA -0.429 44.448 45.100 -0.372 0.000 0.874 84 G HN 0.410 nan 8.290 nan 0.000 0.631 85 I N 1.985 122.569 120.570 0.023 0.000 2.291 85 I HA 0.232 4.393 4.170 -0.015 0.000 0.290 85 I C 1.275 177.386 176.117 -0.010 0.000 1.050 85 I CA -0.603 60.722 61.300 0.042 0.000 1.245 85 I CB 1.194 39.256 38.000 0.103 0.000 1.405 85 I HN 0.509 nan 8.210 nan 0.000 0.478 86 K N 4.603 124.983 120.400 -0.034 0.000 2.103 86 K HA 0.005 4.316 4.320 -0.015 0.000 0.204 86 K C 0.509 177.102 176.600 -0.012 0.000 1.052 86 K CA 0.789 57.057 56.287 -0.031 0.000 0.945 86 K CB 0.038 32.512 32.500 -0.043 0.000 0.722 86 K HN 0.452 nan 8.250 nan 0.000 0.443 87 K N 1.832 122.230 120.400 -0.002 0.000 2.339 87 K HA 0.066 4.376 4.320 -0.015 0.000 0.286 87 K C 1.035 177.642 176.600 0.012 0.000 1.050 87 K CA -0.019 56.270 56.287 0.005 0.000 0.956 87 K CB 1.107 33.611 32.500 0.007 0.000 0.990 87 K HN -0.060 nan 8.250 nan 0.000 0.475 88 K N 2.339 122.746 120.400 0.011 0.000 2.057 88 K HA -0.150 4.161 4.320 -0.015 0.000 0.207 88 K C 1.907 178.520 176.600 0.022 0.000 1.049 88 K CA 1.670 57.967 56.287 0.016 0.000 0.931 88 K CB -0.158 32.350 32.500 0.013 0.000 0.714 88 K HN 0.868 nan 8.250 nan 0.000 0.440 89 G N 0.794 109.606 108.800 0.020 0.000 2.418 89 G HA2 -0.296 3.655 3.960 -0.015 0.000 0.217 89 G HA3 -0.296 3.655 3.960 -0.015 0.000 0.217 89 G C 1.325 176.242 174.900 0.029 0.000 1.158 89 G CA 0.880 45.993 45.100 0.023 0.000 0.771 89 G HN 0.472 nan 8.290 nan 0.000 0.545 90 E N -0.012 120.206 120.200 0.029 0.000 2.106 90 E HA -0.091 4.250 4.350 -0.015 0.000 0.192 90 E C 2.532 179.162 176.600 0.050 0.000 0.984 90 E CA 0.508 56.930 56.400 0.037 0.000 0.806 90 E CB -0.075 29.645 29.700 0.034 0.000 0.750 90 E HN 0.382 nan 8.360 nan 0.000 0.458 91 R N 0.123 120.651 120.500 0.046 0.000 2.075 91 R HA -0.171 4.160 4.340 -0.015 0.000 0.232 91 R C 2.446 178.783 176.300 0.061 0.000 1.126 91 R CA 1.726 57.858 56.100 0.053 0.000 0.963 91 R CB -0.066 30.256 30.300 0.037 0.000 0.858 91 R HN 0.057 nan 8.270 nan 0.000 0.435 92 Q N 0.669 120.501 119.800 0.052 0.000 2.084 92 Q HA -0.161 4.170 4.340 -0.015 0.000 0.202 92 Q C 1.142 177.183 176.000 0.068 0.000 0.978 92 Q CA 2.039 57.877 55.803 0.057 0.000 0.844 92 Q CB -0.069 28.695 28.738 0.043 0.000 0.898 92 Q HN 0.296 nan 8.270 nan 0.000 0.426 93 D N -0.479 119.960 120.400 0.064 0.000 2.144 93 D HA -0.132 4.499 4.640 -0.015 0.000 0.200 93 D C 1.721 178.089 176.300 0.112 0.000 0.978 93 D CA 0.727 54.770 54.000 0.072 0.000 0.833 93 D CB -0.227 40.605 40.800 0.054 0.000 0.961 93 D HN 0.257 nan 8.370 nan 0.000 0.470 94 L N 0.574 121.868 121.223 0.119 0.000 2.056 94 L HA -0.115 4.216 4.340 -0.015 0.000 0.207 94 L C 2.140 179.131 176.870 0.202 0.000 1.078 94 L CA 1.285 56.231 54.840 0.177 0.000 0.749 94 L CB -0.453 41.694 42.059 0.146 0.000 0.901 94 L HN -0.134 nan 8.230 nan 0.000 0.433 95 V N 0.188 120.194 119.914 0.152 0.000 2.343 95 V HA -0.290 3.821 4.120 -0.015 0.000 0.247 95 V C 2.823 179.013 176.094 0.160 0.000 1.051 95 V CA 1.574 63.984 62.300 0.184 0.000 1.036 95 V CB -1.370 30.551 31.823 0.163 0.000 0.654 95 V HN 0.617 nan 8.190 nan 0.000 0.451 96 A N -0.716 122.165 122.820 0.103 0.000 1.908 96 A HA -0.289 4.022 4.320 -0.015 0.000 0.218 96 A C 2.175 179.770 177.584 0.018 0.000 1.181 96 A CA 2.237 54.295 52.037 0.035 0.000 0.627 96 A CB -0.771 18.256 19.000 0.045 0.000 0.818 96 A HN 0.669 nan 8.150 nan 0.000 0.445 97 Y N -0.166 120.124 120.300 -0.017 0.000 2.200 97 Y HA -0.114 4.426 4.550 -0.015 0.000 0.290 97 Y C 1.899 177.753 175.900 -0.077 0.000 1.137 97 Y CA 1.493 59.565 58.100 -0.046 0.000 1.163 97 Y CB -0.416 38.031 38.460 -0.021 0.000 0.988 97 Y HN 0.176 nan 8.280 nan 0.000 0.518 98 L N 1.285 122.411 121.223 -0.162 0.000 2.012 98 L HA -0.233 4.098 4.340 -0.015 0.000 0.210 98 L C 2.594 179.342 176.870 -0.203 0.000 1.073 98 L CA 2.093 56.833 54.840 -0.168 0.000 0.748 98 L CB -1.125 41.031 42.059 0.162 0.000 0.891 98 L HN 0.278 nan 8.230 nan 0.000 0.431 99 K N -0.934 119.255 120.400 -0.351 0.000 2.057 99 K HA -0.172 4.139 4.320 -0.015 0.000 0.207 99 K C 2.236 178.490 176.600 -0.577 0.000 1.049 99 K CA 1.633 57.360 56.287 -0.933 0.000 0.931 99 K CB -0.025 31.886 32.500 -0.981 0.000 0.714 99 K HN 0.496 nan 8.250 nan 0.000 0.440 100 S N -0.147 115.303 115.700 -0.416 0.000 2.387 100 S HA -0.008 4.453 4.470 -0.015 0.000 0.226 100 S C 2.065 176.466 174.600 -0.333 0.000 1.026 100 S CA 0.701 58.710 58.200 -0.318 0.000 0.972 100 S CB -0.017 63.061 63.200 -0.202 0.000 0.814 100 S HN 0.350 nan 8.310 nan 0.000 0.477 101 A N 1.565 124.079 122.820 -0.511 0.000 2.178 101 A HA 0.199 4.510 4.320 -0.015 0.000 0.211 101 A C 2.063 179.507 177.584 -0.234 0.000 1.157 101 A CA 1.113 52.884 52.037 -0.443 0.000 0.780 101 A CB -0.758 17.691 19.000 -0.920 0.000 0.828 101 A HN 0.714 nan 8.150 nan 0.000 0.476 102 T N -2.142 112.205 114.554 -0.344 0.000 3.186 102 T HA 0.425 4.766 4.350 -0.015 0.000 0.257 102 T C 0.333 174.398 174.700 -1.059 0.000 1.029 102 T CA 0.513 62.368 62.100 -0.408 0.000 0.916 102 T CB -0.648 68.088 68.868 -0.220 0.000 1.041 102 T HN 0.773 nan 8.240 nan 0.000 0.562 103 S N 0.000 115.124 115.700 -0.960 0.000 2.498 103 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 103 S CA 0.000 57.618 58.200 -0.970 0.000 1.107 103 S CB 0.000 62.857 63.200 -0.572 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517