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 2j03_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFAIVKTGGK QYRVEPGLKL RVEKLDAEPG ATVELPVLLL GGEKTVVGTP DATA SEQUENCE VVEGASVVAE VLGHGRGKKI LVSKFKAKVQ YRRKKGHRQP YTELLIKEIR DATA SEQUENCE G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.449 176.300 0.248 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 F N 0.708 120.664 119.950 0.010 0.000 2.671 2 F HA 0.942 5.469 4.527 0.000 0.000 0.373 2 F C -0.264 175.544 175.800 0.014 0.000 1.122 2 F CA 0.098 58.105 58.000 0.013 0.000 1.082 2 F CB 1.940 40.948 39.000 0.013 0.000 1.399 2 F HN 0.723 nan 8.300 nan 0.000 0.509 3 A N 1.208 123.963 122.820 -0.108 0.000 2.597 3 A HA 0.539 4.859 4.320 0.000 0.000 0.302 3 A C -2.088 175.400 177.584 -0.159 0.000 0.942 3 A CA -0.632 51.362 52.037 -0.071 0.000 0.665 3 A CB -0.050 18.923 19.000 -0.046 0.000 1.293 3 A HN 0.547 nan 8.150 nan 0.000 0.415 4 I N 2.042 122.575 120.570 -0.061 0.000 2.531 4 I HA 0.440 4.610 4.170 0.000 0.000 0.283 4 I C -0.289 175.826 176.117 -0.003 0.000 1.083 4 I CA -0.772 60.501 61.300 -0.044 0.000 1.071 4 I CB 1.628 39.617 38.000 -0.018 0.000 1.210 4 I HN 0.658 nan 8.210 nan 0.000 0.450 5 V N 7.227 127.142 119.914 0.002 0.000 2.834 5 V HA 0.585 4.705 4.120 0.000 0.000 0.313 5 V C -0.469 175.663 176.094 0.064 0.000 1.060 5 V CA -0.296 62.010 62.300 0.010 0.000 0.989 5 V CB 2.036 33.840 31.823 -0.032 0.000 1.041 5 V HN 0.797 nan 8.190 nan 0.000 0.459 6 K N 2.395 122.826 120.400 0.053 0.000 2.270 6 K HA 0.755 5.075 4.320 0.000 0.000 0.255 6 K C -0.992 175.649 176.600 0.069 0.000 0.936 6 K CA -0.429 55.913 56.287 0.091 0.000 0.809 6 K CB 1.996 34.530 32.500 0.058 0.000 1.131 6 K HN 0.696 nan 8.250 nan 0.000 0.427 7 T N 0.816 115.447 114.554 0.127 0.000 3.295 7 T HA 0.463 4.813 4.350 0.000 0.000 0.331 7 T C -0.032 174.748 174.700 0.134 0.000 1.142 7 T CA 0.350 62.494 62.100 0.074 0.000 1.078 7 T CB 0.893 69.745 68.868 -0.027 0.000 1.150 7 T HN 1.232 nan 8.240 nan 0.000 0.465 8 G N 2.622 111.470 108.800 0.080 0.000 2.324 8 G HA2 0.160 4.120 3.960 0.000 0.000 0.292 8 G HA3 0.160 4.120 3.960 0.000 0.000 0.292 8 G C 1.352 176.301 174.900 0.081 0.000 1.079 8 G CA 0.883 46.035 45.100 0.087 0.000 1.026 8 G HN 2.315 nan 8.290 nan 0.000 0.506 9 G N -1.207 107.627 108.800 0.056 0.000 2.225 9 G HA2 -0.316 3.644 3.960 0.000 0.000 0.272 9 G HA3 -0.316 3.644 3.960 0.000 0.000 0.272 9 G C 0.394 175.310 174.900 0.027 0.000 0.996 9 G CA 1.598 46.719 45.100 0.034 0.000 0.710 9 G HN 1.198 nan 8.290 nan 0.000 0.522 10 K N -0.204 120.234 120.400 0.064 0.000 2.375 10 K HA 0.568 4.888 4.320 0.000 0.000 0.249 10 K C -0.131 176.528 176.600 0.100 0.000 0.942 10 K CA -0.781 55.511 56.287 0.007 0.000 0.806 10 K CB 1.621 34.078 32.500 -0.071 0.000 1.227 10 K HN 0.420 nan 8.250 nan 0.000 0.430 11 Q N 2.149 121.934 119.800 -0.025 0.000 2.330 11 Q HA 0.434 4.774 4.340 0.000 0.000 0.269 11 Q C -1.238 174.807 176.000 0.074 0.000 1.022 11 Q CA -0.876 54.999 55.803 0.120 0.000 0.796 11 Q CB 1.193 29.962 28.738 0.051 0.000 1.271 11 Q HN 0.566 nan 8.270 nan 0.000 0.450 12 Y N 0.435 120.708 120.300 -0.045 0.000 2.587 12 Y HA 0.582 5.132 4.550 0.000 0.000 0.337 12 Y C -0.137 175.701 175.900 -0.103 0.000 1.065 12 Y CA -1.645 56.417 58.100 -0.063 0.000 1.126 12 Y CB 1.863 40.290 38.460 -0.056 0.000 1.279 12 Y HN 0.633 nan 8.280 nan 0.000 0.489 13 R N 0.592 121.105 120.500 0.022 0.000 2.338 13 R HA 0.739 5.079 4.340 0.000 0.000 0.317 13 R C -1.884 174.292 176.300 -0.206 0.000 0.968 13 R CA -0.555 55.430 56.100 -0.193 0.000 0.849 13 R CB 1.147 31.217 30.300 -0.383 0.000 1.128 13 R HN 0.467 nan 8.270 nan 0.000 0.448 14 V N 1.555 121.338 119.914 -0.219 0.000 3.019 14 V HA 0.461 4.581 4.120 0.000 0.000 0.317 14 V C 0.271 176.267 176.094 -0.163 0.000 1.094 14 V CA -0.987 61.220 62.300 -0.155 0.000 1.000 14 V CB 1.778 33.538 31.823 -0.105 0.000 1.060 14 V HN 0.900 nan 8.190 nan 0.000 0.443 15 E N 2.398 122.549 120.200 -0.082 0.000 3.158 15 E HA 0.372 4.722 4.350 0.000 0.000 0.260 15 E C -1.917 174.682 176.600 -0.002 0.000 0.630 15 E CA -1.164 55.223 56.400 -0.021 0.000 1.795 15 E CB 0.659 30.370 29.700 0.018 0.000 1.938 15 E HN 0.529 nan 8.360 nan 0.000 0.442 16 P HA 0.176 nan 4.420 nan 0.000 0.267 16 P C -0.399 176.905 177.300 0.006 0.000 1.289 16 P CA 0.342 63.450 63.100 0.013 0.000 0.866 16 P CB 0.822 32.536 31.700 0.023 0.000 1.309 17 G N 1.487 110.288 108.800 0.002 0.000 2.802 17 G HA2 0.457 4.417 3.960 0.000 0.000 0.273 17 G HA3 0.457 4.417 3.960 0.000 0.000 0.273 17 G C -1.218 173.682 174.900 -0.000 0.000 3.313 17 G CA -0.336 44.765 45.100 0.001 0.000 0.606 17 G HN 0.174 nan 8.290 nan 0.000 0.377 18 L N -1.251 119.968 121.223 -0.007 0.000 3.201 18 L HA 0.998 5.338 4.340 0.000 0.000 0.283 18 L C -1.307 175.552 176.870 -0.017 0.000 0.956 18 L CA -1.167 53.669 54.840 -0.006 0.000 1.036 18 L CB 0.821 42.880 42.059 -0.000 0.000 1.571 18 L HN 1.097 nan 8.230 nan 0.000 0.385 19 K N -0.478 119.914 120.400 -0.013 0.000 3.663 19 K HA 0.753 5.073 4.320 0.000 0.000 0.413 19 K C -2.213 174.383 176.600 -0.006 0.000 1.089 19 K CA -0.077 56.195 56.287 -0.026 0.000 0.860 19 K CB 0.309 32.781 32.500 -0.045 0.000 1.492 19 K HN 0.761 nan 8.250 nan 0.000 0.517 20 L N -0.094 121.123 121.223 -0.010 0.000 2.459 20 L HA 0.647 4.987 4.340 0.000 0.000 0.238 20 L C -0.640 176.236 176.870 0.011 0.000 1.152 20 L CA -0.865 53.986 54.840 0.018 0.000 1.091 20 L CB 0.114 42.202 42.059 0.049 0.000 1.596 20 L HN 0.634 nan 8.230 nan 0.000 0.422 21 R N -0.572 119.957 120.500 0.048 0.000 2.811 21 R HA 0.386 4.726 4.340 0.000 0.000 0.265 21 R C 0.014 176.339 176.300 0.041 0.000 1.026 21 R CA 0.087 56.222 56.100 0.058 0.000 1.142 21 R CB -0.021 30.341 30.300 0.104 0.000 1.027 21 R HN 0.369 nan 8.270 nan 0.000 0.465 22 V N -0.823 119.108 119.914 0.029 0.000 3.406 22 V HA 0.148 4.268 4.120 0.000 0.000 0.266 22 V C -0.680 175.448 176.094 0.058 0.000 1.697 22 V CA -0.015 62.279 62.300 -0.009 0.000 1.046 22 V CB -0.296 31.430 31.823 -0.162 0.000 0.879 22 V HN 0.899 nan 8.190 nan 0.000 0.399 23 E N 0.920 121.156 120.200 0.059 0.000 7.533 23 E HA -0.118 4.232 4.350 0.000 0.000 0.371 23 E C -0.190 176.398 176.600 -0.019 0.000 0.627 23 E CA -0.000 56.431 56.400 0.052 0.000 1.217 23 E CB 0.013 29.786 29.700 0.121 0.000 0.935 23 E HN 0.405 nan 8.360 nan 0.000 0.262 24 K N 3.374 123.736 120.400 -0.063 0.000 2.547 24 K HA -0.034 4.286 4.320 0.000 0.000 0.275 24 K C -0.729 175.840 176.600 -0.052 0.000 1.001 24 K CA 0.923 57.171 56.287 -0.066 0.000 1.111 24 K CB 0.200 32.645 32.500 -0.092 0.000 0.832 24 K HN 0.329 nan 8.250 nan 0.000 0.485 25 L N 3.421 124.610 121.223 -0.056 0.000 2.409 25 L HA 0.194 4.534 4.340 0.000 0.000 0.262 25 L C 0.361 177.205 176.870 -0.043 0.000 0.992 25 L CA -0.899 53.903 54.840 -0.062 0.000 0.817 25 L CB 1.907 43.899 42.059 -0.111 0.000 1.350 25 L HN 0.638 nan 8.230 nan 0.000 0.411 26 D N 1.978 122.357 120.400 -0.033 0.000 2.389 26 D HA -0.025 4.615 4.640 0.000 0.000 0.250 26 D C 1.080 177.378 176.300 -0.003 0.000 1.136 26 D CA 0.336 54.326 54.000 -0.016 0.000 0.945 26 D CB 0.414 41.205 40.800 -0.014 0.000 0.890 26 D HN 0.580 nan 8.370 nan 0.000 0.525 27 A N 0.957 123.774 122.820 -0.006 0.000 2.426 27 A HA -0.014 4.306 4.320 0.000 0.000 0.247 27 A C 1.601 179.260 177.584 0.124 0.000 1.389 27 A CA -0.068 51.999 52.037 0.050 0.000 1.129 27 A CB -0.669 18.305 19.000 -0.043 0.000 0.928 27 A HN 0.320 nan 8.150 nan 0.000 0.557 28 E N -0.065 120.171 120.200 0.059 0.000 2.549 28 E HA -0.267 4.083 4.350 0.000 0.000 0.249 28 E C -1.410 175.220 176.600 0.049 0.000 1.084 28 E CA 1.568 57.995 56.400 0.044 0.000 1.243 28 E CB -2.528 27.185 29.700 0.022 0.000 1.105 28 E HN 0.572 nan 8.360 nan 0.000 0.477 29 P HA 0.172 nan 4.420 nan 0.000 0.280 29 P C 0.730 177.995 177.300 -0.058 0.000 1.272 29 P CA 0.175 63.274 63.100 -0.001 0.000 0.819 29 P CB 1.221 32.912 31.700 -0.014 0.000 1.122 30 G N 0.478 109.200 108.800 -0.130 0.000 2.454 30 G HA2 -0.023 3.937 3.960 0.000 0.000 0.214 30 G HA3 -0.023 3.937 3.960 0.000 0.000 0.214 30 G C 0.514 175.131 174.900 -0.470 0.000 1.217 30 G CA 0.493 45.426 45.100 -0.278 0.000 0.799 30 G HN 0.676 nan 8.290 nan 0.000 0.538 31 A N 0.987 123.659 122.820 -0.247 0.000 2.899 31 A HA 0.562 4.882 4.320 0.000 0.000 0.287 31 A C 0.039 177.535 177.584 -0.148 0.000 1.715 31 A CA 0.296 52.217 52.037 -0.194 0.000 1.393 31 A CB -0.678 18.261 19.000 -0.102 0.000 1.070 31 A HN 0.243 nan 8.150 nan 0.000 0.587 32 T N 0.062 114.505 114.554 -0.186 0.000 2.843 32 T HA 0.540 4.890 4.350 0.000 0.000 0.302 32 T C -0.750 174.065 174.700 0.192 0.000 1.232 32 T CA -0.501 61.630 62.100 0.052 0.000 1.009 32 T CB 1.822 70.793 68.868 0.172 0.000 1.254 32 T HN 0.232 nan 8.240 nan 0.000 0.504 33 V N 1.484 121.479 119.914 0.135 0.000 2.555 33 V HA 0.724 4.844 4.120 0.000 0.000 0.302 33 V C -0.276 175.850 176.094 0.052 0.000 1.038 33 V CA -0.628 61.731 62.300 0.098 0.000 0.887 33 V CB 1.726 33.577 31.823 0.046 0.000 0.991 33 V HN 0.932 nan 8.190 nan 0.000 0.434 34 E N 3.530 123.736 120.200 0.010 0.000 2.383 34 E HA 0.690 5.040 4.350 0.000 0.000 0.275 34 E C -1.960 174.617 176.600 -0.039 0.000 0.918 34 E CA -0.777 55.602 56.400 -0.036 0.000 0.764 34 E CB 2.290 31.932 29.700 -0.098 0.000 1.252 34 E HN 0.635 nan 8.360 nan 0.000 0.449 35 L N 4.350 125.551 121.223 -0.036 0.000 2.342 35 L HA 0.553 4.893 4.340 0.000 0.000 0.276 35 L C -2.254 174.594 176.870 -0.038 0.000 0.997 35 L CA -1.813 53.007 54.840 -0.033 0.000 0.838 35 L CB 1.446 43.493 42.059 -0.019 0.000 1.224 35 L HN 0.422 nan 8.230 nan 0.000 0.416 36 P HA 0.335 nan 4.420 nan 0.000 0.287 36 P C -0.087 177.196 177.300 -0.028 0.000 1.270 36 P CA -0.469 62.605 63.100 -0.043 0.000 0.844 36 P CB 1.926 33.586 31.700 -0.065 0.000 1.068 37 V N 1.864 121.767 119.914 -0.017 0.000 3.524 37 V HA -0.028 4.092 4.120 0.000 0.000 0.303 37 V C 1.014 177.105 176.094 -0.006 0.000 1.130 37 V CA 0.319 62.615 62.300 -0.007 0.000 1.225 37 V CB -0.444 31.379 31.823 -0.000 0.000 1.056 37 V HN 0.538 nan 8.190 nan 0.000 0.495 38 L N 1.166 122.389 121.223 0.000 0.000 2.333 38 L HA 0.509 4.849 4.340 0.000 0.000 0.263 38 L C -0.201 176.676 176.870 0.012 0.000 1.014 38 L CA -0.662 54.180 54.840 0.003 0.000 0.820 38 L CB 1.794 43.856 42.059 0.004 0.000 1.352 38 L HN 0.400 nan 8.230 nan 0.000 0.421 39 L N 4.145 125.378 121.223 0.017 0.000 3.174 39 L HA 0.264 4.604 4.340 0.000 0.000 0.283 39 L C -0.302 176.590 176.870 0.037 0.000 1.187 39 L CA 0.403 55.258 54.840 0.024 0.000 1.018 39 L CB 0.551 42.624 42.059 0.024 0.000 1.433 39 L HN 0.684 nan 8.230 nan 0.000 0.593 40 L N -3.735 117.517 121.223 0.048 0.000 2.918 40 L HA 0.609 4.949 4.340 0.000 0.000 0.337 40 L C 0.701 177.625 176.870 0.091 0.000 1.288 40 L CA 0.037 54.919 54.840 0.071 0.000 0.735 40 L CB -0.633 41.484 42.059 0.097 0.000 1.134 40 L HN 0.064 nan 8.230 nan 0.000 0.558 41 G N 1.751 110.591 108.800 0.067 0.000 2.690 41 G HA2 -0.071 3.889 3.960 0.000 0.000 0.362 41 G HA3 -0.071 3.889 3.960 0.000 0.000 0.362 41 G C 0.939 175.913 174.900 0.124 0.000 1.132 41 G CA 1.879 47.022 45.100 0.073 0.000 0.922 41 G HN 1.909 nan 8.290 nan 0.000 0.595 42 G N -1.344 107.541 108.800 0.142 0.000 4.589 42 G HA2 0.429 4.389 3.960 0.000 0.000 0.218 42 G HA3 0.429 4.389 3.960 0.000 0.000 0.218 42 G C 0.357 175.310 174.900 0.088 0.000 0.678 42 G CA 1.310 46.548 45.100 0.230 0.000 0.859 42 G HN 1.762 nan 8.290 nan 0.000 0.650 43 E N -0.686 119.537 120.200 0.039 0.000 4.205 43 E HA -0.316 4.034 4.350 0.000 0.000 0.310 43 E C 1.093 177.682 176.600 -0.018 0.000 0.654 43 E CA 1.751 58.144 56.400 -0.013 0.000 1.279 43 E CB -0.956 28.702 29.700 -0.070 0.000 1.720 43 E HN 0.576 nan 8.360 nan 0.000 0.403 44 K N -0.175 120.222 120.400 -0.005 0.000 2.168 44 K HA -0.005 4.315 4.320 0.000 0.000 0.244 44 K C 0.683 177.284 176.600 0.003 0.000 1.065 44 K CA 1.244 57.529 56.287 -0.003 0.000 0.808 44 K CB 0.214 32.727 32.500 0.021 0.000 1.080 44 K HN 0.092 nan 8.250 nan 0.000 0.526 45 T N 0.324 114.879 114.554 0.003 0.000 3.202 45 T HA -0.047 4.303 4.350 0.000 0.000 0.267 45 T C 1.166 175.871 174.700 0.009 0.000 1.183 45 T CA 0.506 62.608 62.100 0.003 0.000 1.055 45 T CB -0.142 68.728 68.868 0.003 0.000 0.898 45 T HN 0.297 nan 8.240 nan 0.000 0.555 46 V N -1.024 118.899 119.914 0.014 0.000 3.431 46 V HA 0.339 4.459 4.120 0.000 0.000 0.253 46 V C 0.971 177.076 176.094 0.018 0.000 1.184 46 V CA 0.194 62.504 62.300 0.018 0.000 1.104 46 V CB 0.742 32.580 31.823 0.024 0.000 0.799 46 V HN 0.369 nan 8.190 nan 0.000 0.462 47 V N -1.487 118.439 119.914 0.019 0.000 3.926 47 V HA 0.575 4.695 4.120 0.000 0.000 0.333 47 V C 0.208 176.313 176.094 0.017 0.000 1.925 47 V CA 0.479 62.791 62.300 0.019 0.000 0.922 47 V CB 0.926 32.764 31.823 0.025 0.000 0.830 47 V HN 0.602 nan 8.190 nan 0.000 0.466 48 G N 0.987 109.802 108.800 0.025 0.000 2.321 48 G HA2 0.132 4.092 3.960 0.000 0.000 0.219 48 G HA3 0.132 4.092 3.960 0.000 0.000 0.219 48 G C -0.219 174.696 174.900 0.025 0.000 1.057 48 G CA 0.261 45.375 45.100 0.023 0.000 0.849 48 G HN 1.062 nan 8.290 nan 0.000 0.520 49 T N 2.350 116.921 114.554 0.029 0.000 2.792 49 T HA 0.683 5.033 4.350 0.000 0.000 0.280 49 T C -1.395 173.324 174.700 0.032 0.000 0.990 49 T CA -0.786 61.329 62.100 0.026 0.000 0.960 49 T CB 3.010 71.890 68.868 0.019 0.000 0.939 49 T HN 0.177 nan 8.240 nan 0.000 0.439 50 P HA 0.629 nan 4.420 nan 0.000 0.301 50 P C -0.642 176.672 177.300 0.023 0.000 1.369 50 P CA -0.159 62.960 63.100 0.032 0.000 0.836 50 P CB 0.539 32.259 31.700 0.033 0.000 2.095 51 V N -3.190 116.736 119.914 0.020 0.000 3.221 51 V HA -0.163 3.957 4.120 0.000 0.000 0.466 51 V C -0.018 176.084 176.094 0.014 0.000 0.688 51 V CA -0.598 61.712 62.300 0.015 0.000 1.995 51 V CB -1.347 30.484 31.823 0.013 0.000 2.455 51 V HN 0.285 nan 8.190 nan 0.000 0.494 52 V N 2.888 122.809 119.914 0.011 0.000 2.797 52 V HA 0.056 4.176 4.120 0.000 0.000 0.264 52 V C 1.238 177.338 176.094 0.010 0.000 0.949 52 V CA 2.029 64.335 62.300 0.010 0.000 1.166 52 V CB -1.133 30.695 31.823 0.008 0.000 0.901 52 V HN 1.600 nan 8.190 nan 0.000 0.464 53 E N 3.530 123.736 120.200 0.011 0.000 3.799 53 E HA -0.279 4.071 4.350 0.000 0.000 0.320 53 E C 1.275 177.882 176.600 0.012 0.000 0.760 53 E CA 1.875 58.282 56.400 0.011 0.000 1.153 53 E CB -1.524 28.181 29.700 0.009 0.000 1.589 53 E HN 1.830 nan 8.360 nan 0.000 0.448 54 G N -0.110 108.698 108.800 0.013 0.000 2.420 54 G HA2 -0.222 3.738 3.960 0.000 0.000 0.305 54 G HA3 -0.222 3.738 3.960 0.000 0.000 0.305 54 G C 0.628 175.535 174.900 0.012 0.000 0.971 54 G CA 0.911 46.020 45.100 0.014 0.000 0.843 54 G HN 1.442 nan 8.290 nan 0.000 0.512 55 A N 0.531 123.357 122.820 0.009 0.000 3.004 55 A HA 0.515 4.835 4.320 0.000 0.000 0.254 55 A C 1.611 179.199 177.584 0.007 0.000 1.857 55 A CA 0.972 53.013 52.037 0.007 0.000 1.460 55 A CB -0.531 18.472 19.000 0.006 0.000 0.963 55 A HN 1.441 nan 8.150 nan 0.000 0.624 56 S N -0.878 114.826 115.700 0.008 0.000 2.677 56 S HA 0.334 4.804 4.470 0.000 0.000 0.246 56 S C 1.064 175.668 174.600 0.006 0.000 1.005 56 S CA 0.132 58.337 58.200 0.008 0.000 1.062 56 S CB -0.612 62.594 63.200 0.010 0.000 0.778 56 S HN 1.082 nan 8.310 nan 0.000 0.461 57 V N -1.425 118.492 119.914 0.005 0.000 0.516 57 V HA -0.332 3.788 4.120 0.000 0.000 0.092 57 V C 1.187 177.282 176.094 0.003 0.000 2.243 57 V CA 1.683 63.985 62.300 0.003 0.000 3.573 57 V CB -2.156 29.669 31.823 0.003 0.000 0.862 57 V HN 0.591 nan 8.190 nan 0.000 0.902 58 V N 1.633 121.550 119.914 0.005 0.000 2.843 58 V HA 0.377 4.497 4.120 0.000 0.000 0.305 58 V C 0.515 176.611 176.094 0.002 0.000 1.120 58 V CA 1.317 63.620 62.300 0.005 0.000 1.254 58 V CB 0.489 32.317 31.823 0.008 0.000 0.901 58 V HN 1.246 nan 8.190 nan 0.000 0.503 59 A N 4.285 127.104 122.820 -0.001 0.000 2.533 59 A HA 0.758 5.078 4.320 0.000 0.000 0.293 59 A C -0.750 176.828 177.584 -0.010 0.000 1.228 59 A CA -0.852 51.181 52.037 -0.007 0.000 0.689 59 A CB 1.233 20.227 19.000 -0.010 0.000 1.303 59 A HN 0.726 nan 8.150 nan 0.000 0.444 60 E N 0.061 120.250 120.200 -0.019 0.000 2.191 60 E HA 0.482 4.832 4.350 0.000 0.000 0.278 60 E C -1.243 175.343 176.600 -0.024 0.000 0.972 60 E CA -0.706 55.679 56.400 -0.024 0.000 0.804 60 E CB 2.031 31.708 29.700 -0.038 0.000 1.110 60 E HN 0.298 nan 8.360 nan 0.000 0.394 61 V N 5.214 125.118 119.914 -0.016 0.000 2.368 61 V HA 0.219 4.339 4.120 0.000 0.000 0.266 61 V C -0.176 175.912 176.094 -0.010 0.000 1.045 61 V CA -0.245 62.049 62.300 -0.010 0.000 0.899 61 V CB -0.097 31.724 31.823 -0.002 0.000 1.006 61 V HN 0.443 nan 8.190 nan 0.000 0.470 62 L N 5.023 126.240 121.223 -0.011 0.000 2.381 62 L HA 0.762 5.102 4.340 0.000 0.000 0.274 62 L C 0.746 177.653 176.870 0.061 0.000 0.988 62 L CA -0.360 54.479 54.840 -0.002 0.000 0.824 62 L CB 1.721 43.750 42.059 -0.050 0.000 1.263 62 L HN 0.666 nan 8.230 nan 0.000 0.410 63 G N 0.614 109.478 108.800 0.107 0.000 2.641 63 G HA2 0.692 4.652 3.960 0.000 0.000 0.239 63 G HA3 0.692 4.652 3.960 0.000 0.000 0.239 63 G C -0.765 174.364 174.900 0.382 0.000 1.402 63 G CA -0.161 45.069 45.100 0.216 0.000 1.046 63 G HN 0.833 nan 8.290 nan 0.000 0.565 64 H N -2.762 116.293 119.070 -0.025 0.000 4.393 64 H HA 0.116 4.672 4.556 0.000 0.000 0.599 64 H C -0.414 174.902 175.328 -0.020 0.000 1.906 64 H CA -0.661 55.371 56.048 -0.026 0.000 1.616 64 H CB -0.432 29.311 29.762 -0.031 0.000 3.283 64 H HN 0.965 nan 8.280 nan 0.000 0.430 65 G N 3.584 112.350 108.800 -0.057 0.000 2.915 65 G HA2 0.434 4.394 3.960 0.000 0.000 0.298 65 G HA3 0.434 4.394 3.960 0.000 0.000 0.298 65 G C 0.389 175.276 174.900 -0.022 0.000 0.837 65 G CA -0.411 44.640 45.100 -0.082 0.000 1.752 65 G HN 0.831 nan 8.290 nan 0.000 0.526 66 R N 0.860 121.359 120.500 -0.003 0.000 2.960 66 R HA 0.918 5.258 4.340 0.000 0.000 0.249 66 R C -0.188 176.124 176.300 0.020 0.000 1.192 66 R CA -0.738 55.383 56.100 0.036 0.000 1.035 66 R CB 1.322 31.676 30.300 0.089 0.000 1.234 66 R HN 0.389 nan 8.270 nan 0.000 0.493 67 G N 0.901 109.713 108.800 0.020 0.000 2.269 67 G HA2 0.216 4.176 3.960 0.000 0.000 0.297 67 G HA3 0.216 4.176 3.960 0.000 0.000 0.297 67 G C -1.478 173.425 174.900 0.005 0.000 1.340 67 G CA -0.908 44.198 45.100 0.009 0.000 1.240 67 G HN 0.844 nan 8.290 nan 0.000 0.596 68 K N 1.700 122.098 120.400 -0.003 0.000 2.296 68 K HA -0.170 4.150 4.320 0.000 0.000 0.247 68 K C 0.423 177.015 176.600 -0.013 0.000 1.301 68 K CA 0.324 56.599 56.287 -0.021 0.000 1.281 68 K CB 0.256 32.736 32.500 -0.034 0.000 0.738 68 K HN 0.303 nan 8.250 nan 0.000 0.524 69 K N 3.610 124.008 120.400 -0.004 0.000 2.273 69 K HA 0.358 4.678 4.320 0.000 0.000 0.240 69 K C 0.568 177.177 176.600 0.015 0.000 1.056 69 K CA -0.432 55.862 56.287 0.012 0.000 0.910 69 K CB 0.480 32.996 32.500 0.027 0.000 1.196 69 K HN 0.696 nan 8.250 nan 0.000 0.509 70 I N -2.441 118.150 120.570 0.036 0.000 3.617 70 I HA 0.604 4.774 4.170 0.000 0.000 0.302 70 I C -1.832 174.331 176.117 0.076 0.000 1.193 70 I CA -0.836 60.497 61.300 0.056 0.000 1.095 70 I CB 0.999 39.026 38.000 0.046 0.000 1.333 70 I HN 0.547 nan 8.210 nan 0.000 0.454 71 L N 1.111 122.386 121.223 0.086 0.000 2.948 71 L HA 0.329 4.670 4.340 0.000 0.000 0.248 71 L C -0.613 176.308 176.870 0.085 0.000 0.977 71 L CA -0.268 54.620 54.840 0.081 0.000 1.002 71 L CB 1.387 43.502 42.059 0.093 0.000 1.519 71 L HN 0.613 nan 8.230 nan 0.000 0.422 72 V N 2.048 121.995 119.914 0.055 0.000 3.976 72 V HA 0.435 4.555 4.120 0.000 0.000 0.288 72 V C 1.248 177.365 176.094 0.038 0.000 1.047 72 V CA 1.158 63.480 62.300 0.036 0.000 1.072 72 V CB 0.841 32.665 31.823 0.003 0.000 1.191 72 V HN 1.204 nan 8.190 nan 0.000 0.464 73 S N -2.168 113.503 115.700 -0.049 0.000 7.248 73 S HA 0.041 4.511 4.470 0.000 0.000 0.048 73 S C -0.238 174.056 174.600 -0.510 0.000 1.475 73 S CA 0.016 58.081 58.200 -0.225 0.000 1.051 73 S CB -0.280 62.959 63.200 0.066 0.000 1.151 73 S HN 0.791 nan 8.310 nan 0.000 0.540 74 K N 1.214 121.370 120.400 -0.408 0.000 6.320 74 K HA -0.101 4.220 4.320 0.000 0.000 0.744 74 K C -1.850 174.396 176.600 -0.590 0.000 1.766 74 K CA 0.804 56.906 56.287 -0.308 0.000 1.669 74 K CB -1.856 30.527 32.500 -0.194 0.000 2.014 74 K HN 0.426 nan 8.250 nan 0.000 0.322 75 F N 3.054 123.043 119.950 0.065 0.000 2.308 75 F HA 0.245 4.772 4.527 0.000 0.000 0.370 75 F C 0.699 176.545 175.800 0.076 0.000 1.100 75 F CA -0.641 57.386 58.000 0.046 0.000 1.108 75 F CB 1.066 40.065 39.000 -0.002 0.000 1.293 75 F HN 0.029 nan 8.300 nan 0.000 0.478 76 K N 3.131 123.590 120.400 0.098 0.000 2.296 76 K HA 0.613 4.933 4.320 0.000 0.000 0.257 76 K C 0.167 176.810 176.600 0.072 0.000 1.088 76 K CA -0.421 55.913 56.287 0.077 0.000 0.980 76 K CB 1.019 33.528 32.500 0.014 0.000 1.430 76 K HN 0.631 nan 8.250 nan 0.000 0.441 77 A N 2.950 125.831 122.820 0.101 0.000 2.386 77 A HA 0.290 4.610 4.320 0.000 0.000 0.246 77 A C 0.067 177.673 177.584 0.036 0.000 1.089 77 A CA 0.114 52.193 52.037 0.069 0.000 0.790 77 A CB 0.460 19.509 19.000 0.081 0.000 1.042 77 A HN 0.534 nan 8.150 nan 0.000 0.497 78 K N 1.521 121.932 120.400 0.018 0.000 2.592 78 K HA 0.389 4.709 4.320 0.000 0.000 0.265 78 K C -1.239 175.359 176.600 -0.005 0.000 1.006 78 K CA -0.231 56.053 56.287 -0.004 0.000 0.907 78 K CB 0.937 33.427 32.500 -0.017 0.000 1.309 78 K HN 0.452 nan 8.250 nan 0.000 0.452 79 V N 2.141 122.051 119.914 -0.006 0.000 5.543 79 V HA 0.488 4.608 4.120 0.000 0.000 0.165 79 V C -0.623 175.471 176.094 -0.001 0.000 1.117 79 V CA 0.147 62.448 62.300 0.003 0.000 1.362 79 V CB 0.300 32.131 31.823 0.014 0.000 2.295 79 V HN 0.840 nan 8.190 nan 0.000 0.331 80 Q N -1.016 118.794 119.800 0.017 0.000 3.451 80 Q HA 0.084 4.424 4.340 0.000 0.000 0.151 80 Q C -1.869 174.170 176.000 0.065 0.000 0.949 80 Q CA -0.190 55.635 55.803 0.038 0.000 1.314 80 Q CB -1.369 27.386 28.738 0.028 0.000 1.495 80 Q HN 0.541 nan 8.270 nan 0.000 0.628 81 Y N 4.127 124.431 120.300 0.008 0.000 2.568 81 Y HA 0.533 5.083 4.550 0.000 0.000 0.338 81 Y C -0.427 175.479 175.900 0.010 0.000 1.245 81 Y CA 0.114 58.219 58.100 0.008 0.000 1.667 81 Y CB 0.386 38.850 38.460 0.006 0.000 1.568 81 Y HN 0.537 nan 8.280 nan 0.000 0.471 82 R N 5.255 125.746 120.500 -0.014 0.000 2.518 82 R HA 0.424 4.764 4.340 0.000 0.000 0.296 82 R C -1.596 174.673 176.300 -0.050 0.000 1.080 82 R CA -0.532 55.564 56.100 -0.008 0.000 0.922 82 R CB 0.714 31.029 30.300 0.025 0.000 1.184 82 R HN 0.679 nan 8.270 nan 0.000 0.445 83 R N 2.853 123.318 120.500 -0.059 0.000 2.686 83 R HA 0.485 4.825 4.340 0.000 0.000 0.286 83 R C -0.789 175.503 176.300 -0.014 0.000 0.969 83 R CA -1.152 54.916 56.100 -0.053 0.000 0.898 83 R CB 2.019 32.258 30.300 -0.100 0.000 1.183 83 R HN 0.173 nan 8.270 nan 0.000 0.456 84 K N 1.520 121.927 120.400 0.012 0.000 2.950 84 K HA 0.114 4.434 4.320 0.000 0.000 0.199 84 K C -0.037 176.599 176.600 0.060 0.000 1.144 84 K CA -0.243 56.064 56.287 0.033 0.000 0.983 84 K CB 0.848 33.387 32.500 0.064 0.000 1.187 84 K HN 0.358 nan 8.250 nan 0.000 0.595 85 K N 0.703 121.121 120.400 0.030 0.000 2.487 85 K HA 0.063 4.383 4.320 0.000 0.000 0.192 85 K C 0.474 177.101 176.600 0.045 0.000 1.027 85 K CA 0.353 56.666 56.287 0.044 0.000 1.054 85 K CB 0.229 32.736 32.500 0.012 0.000 0.824 85 K HN 0.607 nan 8.250 nan 0.000 0.510 86 G N 1.830 110.623 108.800 -0.012 0.000 3.211 86 G HA2 -0.109 3.851 3.960 0.000 0.000 0.235 86 G HA3 -0.109 3.851 3.960 0.000 0.000 0.235 86 G C -0.497 174.231 174.900 -0.286 0.000 1.032 86 G CA 0.196 45.222 45.100 -0.125 0.000 1.819 86 G HN 0.303 nan 8.290 nan 0.000 0.590 87 H N -0.666 118.466 119.070 0.103 0.000 3.083 87 H HA 0.369 4.925 4.556 0.000 0.000 0.339 87 H C -0.677 174.797 175.328 0.243 0.000 1.020 87 H CA -0.753 55.395 56.048 0.168 0.000 1.360 87 H CB 1.980 31.873 29.762 0.218 0.000 1.811 87 H HN 0.421 nan 8.280 nan 0.000 0.493 88 R N 2.836 123.549 120.500 0.356 0.000 2.483 88 R HA 0.368 4.708 4.340 0.000 0.000 0.303 88 R C -1.423 175.067 176.300 0.316 0.000 0.987 88 R CA -0.704 55.576 56.100 0.301 0.000 0.881 88 R CB 1.395 31.790 30.300 0.158 0.000 1.177 88 R HN 0.394 nan 8.270 nan 0.000 0.451 89 Q N 5.854 125.922 119.800 0.447 0.000 2.331 89 Q HA 0.464 4.804 4.340 0.000 0.000 0.267 89 Q C -2.302 173.877 176.000 0.300 0.000 1.006 89 Q CA -2.048 53.936 55.803 0.303 0.000 0.818 89 Q CB 2.208 31.010 28.738 0.106 0.000 1.276 89 Q HN 0.477 nan 8.270 nan 0.000 0.450 90 P HA 0.073 nan 4.420 nan 0.000 0.258 90 P C -1.005 176.429 177.300 0.222 0.000 1.174 90 P CA -0.090 63.116 63.100 0.178 0.000 0.899 90 P CB 0.610 32.377 31.700 0.111 0.000 1.163 91 Y N 0.685 121.016 120.300 0.051 0.000 2.569 91 Y HA -0.203 4.347 4.550 0.000 0.000 0.035 91 Y C 0.249 176.167 175.900 0.030 0.000 1.759 91 Y CA 0.603 58.721 58.100 0.030 0.000 1.373 91 Y CB -1.748 36.730 38.460 0.030 0.000 2.021 91 Y HN -0.022 nan 8.280 nan 0.000 0.264 92 T N 6.288 120.514 114.554 -0.548 0.000 2.769 92 T HA 0.259 4.609 4.350 0.000 0.000 0.293 92 T C -0.043 174.498 174.700 -0.264 0.000 0.931 92 T CA 0.180 62.080 62.100 -0.334 0.000 1.139 92 T CB 0.082 68.765 68.868 -0.308 0.000 0.881 92 T HN 0.619 nan 8.240 nan 0.000 0.532 93 E N 4.535 124.696 120.200 -0.065 0.000 2.250 93 E HA 0.461 4.811 4.350 0.000 0.000 0.269 93 E C -1.168 175.430 176.600 -0.003 0.000 1.018 93 E CA -0.937 55.473 56.400 0.017 0.000 0.873 93 E CB 1.149 30.885 29.700 0.060 0.000 1.134 93 E HN 0.650 nan 8.360 nan 0.000 0.403 94 L N 4.788 126.019 121.223 0.014 0.000 2.529 94 L HA 0.279 4.619 4.340 0.000 0.000 0.258 94 L C -1.275 175.602 176.870 0.011 0.000 1.032 94 L CA -0.907 53.937 54.840 0.005 0.000 0.899 94 L CB 1.167 43.212 42.059 -0.024 0.000 1.174 94 L HN 0.628 nan 8.230 nan 0.000 0.458 95 L N 4.704 125.947 121.223 0.033 0.000 2.455 95 L HA 0.351 4.691 4.340 0.000 0.000 0.272 95 L C -0.417 176.490 176.870 0.062 0.000 1.174 95 L CA 1.017 55.878 54.840 0.035 0.000 0.869 95 L CB 0.550 42.631 42.059 0.037 0.000 1.130 95 L HN 0.440 nan 8.230 nan 0.000 0.474 96 I N 3.475 124.062 120.570 0.028 0.000 3.002 96 I HA 0.401 4.571 4.170 0.000 0.000 0.310 96 I C -0.788 175.347 176.117 0.030 0.000 1.087 96 I CA -1.215 60.113 61.300 0.046 0.000 1.017 96 I CB 2.194 40.160 38.000 -0.056 0.000 1.226 96 I HN 0.438 nan 8.210 nan 0.000 0.443 97 K N 3.448 123.875 120.400 0.045 0.000 2.572 97 K HA 0.170 4.490 4.320 0.000 0.000 0.244 97 K C -0.495 176.109 176.600 0.007 0.000 0.965 97 K CA -0.421 55.879 56.287 0.020 0.000 0.943 97 K CB 0.733 33.248 32.500 0.026 0.000 1.154 97 K HN 0.393 nan 8.250 nan 0.000 0.447 98 E N 6.396 126.587 120.200 -0.016 0.000 2.366 98 E HA -0.010 4.340 4.350 0.000 0.000 0.266 98 E C 0.008 176.602 176.600 -0.011 0.000 1.015 98 E CA 0.093 56.478 56.400 -0.025 0.000 0.906 98 E CB 0.482 30.156 29.700 -0.043 0.000 0.979 98 E HN 0.554 nan 8.360 nan 0.000 0.443 99 I N 4.339 124.905 120.570 -0.007 0.000 3.700 99 I HA 0.046 4.216 4.170 0.000 0.000 0.232 99 I C 1.267 177.383 176.117 -0.001 0.000 1.033 99 I CA 0.735 62.034 61.300 -0.001 0.000 1.525 99 I CB -0.747 37.255 38.000 0.003 0.000 1.411 99 I HN 0.575 nan 8.210 nan 0.000 0.458 100 R N 0.278 120.777 120.500 -0.001 0.000 2.892 100 R HA 0.694 5.034 4.340 0.000 0.000 0.265 100 R C -0.170 176.130 176.300 0.000 0.000 1.025 100 R CA -0.735 55.366 56.100 0.002 0.000 0.982 100 R CB 1.298 31.601 30.300 0.004 0.000 1.185 100 R HN 0.183 nan 8.270 nan 0.000 0.484 101 G N 0.000 108.804 108.800 0.006 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.105 45.100 0.008 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925