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 2wdj_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 0.000 176.399 176.300 0.166 0.000 1.140 1 M CA 0.000 55.360 55.300 0.101 0.000 0.988 1 M CB 0.000 32.647 32.600 0.078 0.000 1.302 2 F N 1.213 121.168 119.950 0.009 0.000 2.496 2 F HA 0.798 5.325 4.527 0.000 0.000 0.201 2 F C 0.032 175.841 175.800 0.016 0.000 1.140 2 F CA 1.065 59.072 58.000 0.012 0.000 0.981 2 F CB -0.091 38.916 39.000 0.010 0.000 1.222 2 F HN 0.889 nan 8.300 nan 0.000 0.653 3 A N 0.934 123.609 122.820 -0.242 0.000 2.435 3 A HA -0.002 4.318 4.320 0.000 0.000 0.686 3 A C -0.907 176.397 177.584 -0.466 0.000 0.138 3 A CA 0.182 52.068 52.037 -0.251 0.000 0.026 3 A CB -2.200 16.727 19.000 -0.122 0.000 3.973 3 A HN 0.542 nan 8.150 nan 0.000 0.548 4 I N 4.079 124.508 120.570 -0.236 0.000 2.557 4 I HA 0.341 4.511 4.170 0.000 0.000 0.277 4 I C 0.665 176.738 176.117 -0.073 0.000 1.106 4 I CA -0.571 60.627 61.300 -0.171 0.000 1.180 4 I CB 1.171 39.145 38.000 -0.043 0.000 1.392 4 I HN 0.790 nan 8.210 nan 0.000 0.506 5 V N 6.084 125.963 119.914 -0.057 0.000 3.264 5 V HA 0.403 4.523 4.120 0.000 0.000 0.304 5 V C -0.194 175.880 176.094 -0.034 0.000 1.086 5 V CA -0.029 62.262 62.300 -0.015 0.000 1.090 5 V CB 1.738 33.573 31.823 0.020 0.000 1.112 5 V HN 0.660 nan 8.190 nan 0.000 0.472 6 K N 2.024 122.412 120.400 -0.019 0.000 2.482 6 K HA 0.560 4.880 4.320 0.000 0.000 0.251 6 K C -1.409 175.197 176.600 0.009 0.000 0.936 6 K CA -0.323 55.926 56.287 -0.064 0.000 0.791 6 K CB 1.845 34.302 32.500 -0.073 0.000 1.213 6 K HN 0.929 nan 8.250 nan 0.000 0.428 7 T N 0.983 115.562 114.554 0.041 0.000 3.159 7 T HA 0.461 4.811 4.350 0.000 0.000 0.343 7 T C 0.091 174.876 174.700 0.143 0.000 1.364 7 T CA 0.725 62.891 62.100 0.109 0.000 1.102 7 T CB 0.948 69.909 68.868 0.155 0.000 1.263 7 T HN 0.849 nan 8.240 nan 0.000 0.477 8 G N 1.881 110.734 108.800 0.088 0.000 2.143 8 G HA2 0.129 4.089 3.960 0.000 0.000 0.248 8 G HA3 0.129 4.089 3.960 0.000 0.000 0.248 8 G C 1.361 176.294 174.900 0.055 0.000 0.991 8 G CA 1.022 46.174 45.100 0.087 0.000 0.689 8 G HN 2.325 nan 8.290 nan 0.000 0.522 9 G N -1.617 107.193 108.800 0.016 0.000 2.143 9 G HA2 -0.189 3.771 3.960 0.000 0.000 0.249 9 G HA3 -0.189 3.771 3.960 0.000 0.000 0.249 9 G C 0.112 174.980 174.900 -0.053 0.000 0.981 9 G CA 1.341 46.433 45.100 -0.012 0.000 0.665 9 G HN 1.169 nan 8.290 nan 0.000 0.528 10 K N -0.246 120.088 120.400 -0.110 0.000 2.426 10 K HA 0.599 4.919 4.320 0.000 0.000 0.251 10 K C -0.148 176.032 176.600 -0.700 0.000 0.941 10 K CA -0.682 55.430 56.287 -0.292 0.000 0.808 10 K CB 1.644 34.055 32.500 -0.148 0.000 1.265 10 K HN 0.276 nan 8.250 nan 0.000 0.432 11 Q N 1.739 121.099 119.800 -0.734 0.000 2.274 11 Q HA 0.481 4.821 4.340 0.000 0.000 0.260 11 Q C -1.209 174.262 176.000 -0.882 0.000 0.974 11 Q CA -0.908 54.469 55.803 -0.711 0.000 0.876 11 Q CB 1.525 30.085 28.738 -0.295 0.000 1.297 11 Q HN 0.425 nan 8.270 nan 0.000 0.446 12 Y N -0.675 119.597 120.300 -0.046 0.000 2.553 12 Y HA 0.413 4.963 4.550 0.000 0.000 0.347 12 Y C -0.499 175.322 175.900 -0.133 0.000 1.019 12 Y CA -1.218 56.840 58.100 -0.069 0.000 1.032 12 Y CB 1.538 39.963 38.460 -0.059 0.000 1.284 12 Y HN 0.496 nan 8.280 nan 0.000 0.466 13 R N 2.634 123.124 120.500 -0.016 0.000 2.230 13 R HA 0.612 4.952 4.340 0.000 0.000 0.337 13 R C -0.774 175.418 176.300 -0.181 0.000 1.063 13 R CA -0.448 55.501 56.100 -0.252 0.000 0.935 13 R CB 0.202 30.311 30.300 -0.318 0.000 1.121 13 R HN 0.717 nan 8.270 nan 0.000 0.486 14 V N 0.437 120.241 119.914 -0.184 0.000 3.665 14 V HA 0.640 4.760 4.120 0.000 0.000 0.279 14 V C 0.137 176.162 176.094 -0.116 0.000 1.000 14 V CA -0.223 62.009 62.300 -0.113 0.000 0.935 14 V CB 1.176 32.956 31.823 -0.072 0.000 1.240 14 V HN 0.934 nan 8.190 nan 0.000 0.418 15 E N -1.371 118.790 120.200 -0.065 0.000 2.000 15 E HA 0.316 4.666 4.350 0.000 0.000 0.219 15 E C -2.516 174.070 176.600 -0.022 0.000 1.483 15 E CA -0.912 55.467 56.400 -0.035 0.000 0.979 15 E CB 0.989 30.677 29.700 -0.020 0.000 1.735 15 E HN 0.498 nan 8.360 nan 0.000 0.555 16 P HA -0.047 nan 4.420 nan 0.000 0.207 16 P C -0.234 177.056 177.300 -0.018 0.000 0.993 16 P CA 0.910 64.004 63.100 -0.010 0.000 0.885 16 P CB -0.149 31.548 31.700 -0.004 0.000 0.600 17 G N -1.377 107.412 108.800 -0.019 0.000 2.415 17 G HA2 0.553 4.513 3.960 0.000 0.000 0.327 17 G HA3 0.553 4.513 3.960 0.000 0.000 0.327 17 G C -0.563 174.318 174.900 -0.032 0.000 1.182 17 G CA -0.300 44.785 45.100 -0.026 0.000 0.924 17 G HN 0.307 nan 8.290 nan 0.000 0.470 18 L N 0.080 121.277 121.223 -0.043 0.000 1.362 18 L HA 0.551 4.891 4.340 0.000 0.000 0.040 18 L C -0.128 176.698 176.870 -0.073 0.000 1.676 18 L CA 0.032 54.840 54.840 -0.052 0.000 1.019 18 L CB -1.421 40.609 42.059 -0.048 0.000 1.909 18 L HN 0.820 nan 8.230 nan 0.000 0.404 19 K N 0.120 120.469 120.400 -0.086 0.000 2.622 19 K HA -0.066 4.254 4.320 0.000 0.000 0.591 19 K C -0.774 175.736 176.600 -0.151 0.000 2.573 19 K CA 1.528 57.743 56.287 -0.121 0.000 1.991 19 K CB -0.374 32.059 32.500 -0.112 0.000 2.708 19 K HN 0.552 nan 8.250 nan 0.000 0.211 20 L N 1.223 122.323 121.223 -0.206 0.000 2.606 20 L HA 0.660 5.000 4.340 0.000 0.000 0.255 20 L C 0.119 176.824 176.870 -0.276 0.000 1.501 20 L CA -0.301 54.400 54.840 -0.232 0.000 1.593 20 L CB 0.069 41.987 42.059 -0.234 0.000 2.049 20 L HN 0.707 nan 8.230 nan 0.000 0.576 21 R N -0.389 119.939 120.500 -0.287 0.000 2.543 21 R HA 0.610 4.950 4.340 0.000 0.000 0.268 21 R C -0.500 175.680 176.300 -0.199 0.000 1.067 21 R CA -0.260 55.691 56.100 -0.249 0.000 1.142 21 R CB 0.537 30.735 30.300 -0.170 0.000 1.110 21 R HN 0.402 nan 8.270 nan 0.000 0.549 22 V N -2.611 117.253 119.914 -0.083 0.000 3.342 22 V HA 0.330 4.450 4.120 0.000 0.000 0.494 22 V C -0.920 175.206 176.094 0.053 0.000 1.598 22 V CA -0.891 61.382 62.300 -0.045 0.000 1.948 22 V CB -0.447 31.345 31.823 -0.051 0.000 1.274 22 V HN 0.704 nan 8.190 nan 0.000 0.650 23 E N 0.452 120.694 120.200 0.070 0.000 7.677 23 E HA -0.138 4.212 4.350 0.000 0.000 0.462 23 E C -0.168 176.447 176.600 0.025 0.000 0.444 23 E CA 0.257 56.695 56.400 0.064 0.000 0.787 23 E CB 0.085 29.827 29.700 0.071 0.000 0.972 23 E HN 0.547 nan 8.360 nan 0.000 0.265 24 K N 1.828 122.220 120.400 -0.014 0.000 2.464 24 K HA -0.087 4.233 4.320 0.000 0.000 0.265 24 K C 0.178 176.723 176.600 -0.092 0.000 1.055 24 K CA 0.786 57.011 56.287 -0.103 0.000 1.161 24 K CB -0.168 32.271 32.500 -0.102 0.000 0.804 24 K HN 0.287 nan 8.250 nan 0.000 0.486 25 L N 3.501 124.635 121.223 -0.148 0.000 2.294 25 L HA 0.102 4.442 4.340 0.000 0.000 0.283 25 L C 0.615 177.452 176.870 -0.055 0.000 1.015 25 L CA -0.701 54.113 54.840 -0.042 0.000 0.831 25 L CB 1.290 43.382 42.059 0.054 0.000 1.217 25 L HN 0.471 nan 8.230 nan 0.000 0.420 26 D N 3.675 124.061 120.400 -0.022 0.000 2.911 26 D HA 0.168 4.808 4.640 0.000 0.000 0.233 26 D C -0.023 176.314 176.300 0.061 0.000 1.134 26 D CA 0.174 54.178 54.000 0.007 0.000 1.011 26 D CB 0.161 40.962 40.800 0.002 0.000 1.174 26 D HN 0.470 nan 8.370 nan 0.000 0.440 27 A N 1.832 124.727 122.820 0.125 0.000 2.357 27 A HA 0.381 4.701 4.320 0.000 0.000 0.295 27 A C 0.254 177.921 177.584 0.138 0.000 1.121 27 A CA -0.793 51.314 52.037 0.116 0.000 0.742 27 A CB 0.703 19.758 19.000 0.092 0.000 1.181 27 A HN 0.333 nan 8.150 nan 0.000 0.454 28 E N 2.779 123.028 120.200 0.081 0.000 2.677 28 E HA -0.150 4.200 4.350 0.000 0.000 0.283 28 E C -1.493 175.094 176.600 -0.021 0.000 1.105 28 E CA -0.090 56.334 56.400 0.039 0.000 1.043 28 E CB -0.104 29.607 29.700 0.019 0.000 1.073 28 E HN 0.496 nan 8.360 nan 0.000 0.467 29 P HA -0.236 nan 4.420 nan 0.000 0.229 29 P C 0.867 178.107 177.300 -0.101 0.000 0.941 29 P CA 1.584 64.614 63.100 -0.118 0.000 1.063 29 P CB -0.122 31.536 31.700 -0.070 0.000 0.648 30 G N -1.508 107.253 108.800 -0.065 0.000 3.340 30 G HA2 0.271 4.231 3.960 0.000 0.000 0.240 30 G HA3 0.271 4.231 3.960 0.000 0.000 0.240 30 G C 0.611 175.493 174.900 -0.031 0.000 1.327 30 G CA 0.440 45.510 45.100 -0.049 0.000 1.170 30 G HN 0.558 nan 8.290 nan 0.000 0.520 31 A N -0.031 122.774 122.820 -0.025 0.000 2.227 31 A HA 0.626 4.946 4.320 0.000 0.000 0.279 31 A C 0.585 178.166 177.584 -0.005 0.000 1.367 31 A CA 0.431 52.464 52.037 -0.008 0.000 0.824 31 A CB 0.279 19.282 19.000 0.005 0.000 1.214 31 A HN 0.326 nan 8.150 nan 0.000 0.514 32 T N -0.438 114.118 114.554 0.003 0.000 3.548 32 T HA 0.486 4.836 4.350 0.000 0.000 0.329 32 T C -0.671 174.034 174.700 0.010 0.000 0.960 32 T CA 0.018 62.120 62.100 0.003 0.000 1.041 32 T CB 0.700 69.567 68.868 -0.001 0.000 1.065 32 T HN 1.351 nan 8.240 nan 0.000 0.459 33 V N 0.634 120.556 119.914 0.013 0.000 2.850 33 V HA 0.825 4.945 4.120 0.000 0.000 0.315 33 V C -0.254 175.847 176.094 0.013 0.000 1.064 33 V CA -0.941 61.369 62.300 0.017 0.000 0.979 33 V CB 2.107 33.945 31.823 0.025 0.000 1.039 33 V HN 0.879 nan 8.190 nan 0.000 0.452 34 E N 2.360 122.568 120.200 0.013 0.000 2.165 34 E HA 0.380 4.730 4.350 0.000 0.000 0.266 34 E C -1.312 175.297 176.600 0.015 0.000 0.889 34 E CA -0.883 55.524 56.400 0.012 0.000 0.756 34 E CB 1.716 31.422 29.700 0.010 0.000 1.131 34 E HN 0.707 nan 8.360 nan 0.000 0.411 35 L N 7.959 129.191 121.223 0.016 0.000 2.404 35 L HA 0.138 4.478 4.340 0.000 0.000 0.277 35 L C -1.385 175.494 176.870 0.015 0.000 1.184 35 L CA -1.435 53.416 54.840 0.020 0.000 1.013 35 L CB 0.059 42.134 42.059 0.027 0.000 1.318 35 L HN 0.569 nan 8.230 nan 0.000 0.435 36 P HA -0.175 nan 4.420 nan 0.000 0.218 36 P C 0.691 177.997 177.300 0.010 0.000 1.152 36 P CA 1.050 64.157 63.100 0.011 0.000 0.857 36 P CB -0.129 31.578 31.700 0.010 0.000 0.787 37 V N -0.807 119.112 119.914 0.009 0.000 2.529 37 V HA 0.305 4.425 4.120 0.000 0.000 0.292 37 V C 0.199 176.296 176.094 0.005 0.000 1.028 37 V CA 0.032 62.335 62.300 0.005 0.000 1.074 37 V CB -0.277 31.547 31.823 0.002 0.000 0.958 37 V HN 0.029 nan 8.190 nan 0.000 0.481 38 L N 5.477 126.703 121.223 0.004 0.000 2.787 38 L HA 0.442 4.782 4.340 0.000 0.000 0.260 38 L C -1.669 175.210 176.870 0.016 0.000 0.921 38 L CA -0.476 54.367 54.840 0.005 0.000 0.984 38 L CB 1.844 43.908 42.059 0.008 0.000 1.519 38 L HN 0.579 nan 8.230 nan 0.000 0.452 39 L N 4.968 126.204 121.223 0.022 0.000 2.354 39 L HA 0.689 5.030 4.340 0.000 0.000 0.264 39 L C -0.043 176.884 176.870 0.095 0.000 1.008 39 L CA -0.987 53.880 54.840 0.046 0.000 0.819 39 L CB 1.563 43.644 42.059 0.037 0.000 1.339 39 L HN 0.571 nan 8.230 nan 0.000 0.420 40 L N 0.502 121.796 121.223 0.118 0.000 0.590 40 L HA -0.084 4.256 4.340 0.000 0.000 0.356 40 L C 0.202 177.227 176.870 0.258 0.000 1.004 40 L CA 0.977 55.937 54.840 0.201 0.000 1.223 40 L CB -1.313 40.960 42.059 0.357 0.000 0.012 40 L HN 1.029 nan 8.230 nan 0.000 0.094 41 G N -0.192 108.768 108.800 0.267 0.000 2.684 41 G HA2 0.566 4.526 3.960 0.000 0.000 0.290 41 G HA3 0.566 4.526 3.960 0.000 0.000 0.290 41 G C 0.716 175.754 174.900 0.231 0.000 1.425 41 G CA 0.074 45.327 45.100 0.255 0.000 0.822 41 G HN 1.052 nan 8.290 nan 0.000 0.482 42 G N -0.423 108.515 108.800 0.230 0.000 2.475 42 G HA2 -0.062 3.898 3.960 0.000 0.000 0.220 42 G HA3 -0.062 3.898 3.960 0.000 0.000 0.220 42 G C 0.560 175.476 174.900 0.027 0.000 1.125 42 G CA 0.975 46.164 45.100 0.149 0.000 0.755 42 G HN 0.451 nan 8.290 nan 0.000 0.565 43 E N 0.585 120.800 120.200 0.025 0.000 2.947 43 E HA 0.262 4.612 4.350 0.000 0.000 0.229 43 E C -0.143 176.447 176.600 -0.016 0.000 1.158 43 E CA -0.473 55.925 56.400 -0.004 0.000 1.441 43 E CB -0.057 29.648 29.700 0.008 0.000 1.414 43 E HN 0.426 nan 8.360 nan 0.000 0.432 44 K N -0.355 120.018 120.400 -0.045 0.000 3.653 44 K HA -0.167 4.153 4.320 0.000 0.000 0.275 44 K C 0.634 177.228 176.600 -0.010 0.000 0.962 44 K CA 0.660 56.919 56.287 -0.047 0.000 0.773 44 K CB -1.882 30.590 32.500 -0.046 0.000 1.463 44 K HN 0.173 nan 8.250 nan 0.000 0.450 45 T N -0.373 114.191 114.554 0.016 0.000 2.951 45 T HA -0.013 4.337 4.350 0.000 0.000 0.268 45 T C 1.371 176.086 174.700 0.026 0.000 1.073 45 T CA 0.672 62.792 62.100 0.032 0.000 1.134 45 T CB 0.032 68.938 68.868 0.062 0.000 0.884 45 T HN 0.488 nan 8.240 nan 0.000 0.479 46 V N 1.335 121.263 119.914 0.023 0.000 3.914 46 V HA -0.225 3.895 4.120 0.000 0.000 0.544 46 V C -0.579 175.531 176.094 0.027 0.000 0.973 46 V CA 1.019 63.330 62.300 0.019 0.000 2.144 46 V CB -0.094 31.732 31.823 0.005 0.000 2.448 46 V HN 0.705 nan 8.190 nan 0.000 0.526 47 V N 0.257 120.183 119.914 0.020 0.000 2.568 47 V HA 0.793 4.913 4.120 0.000 0.000 0.276 47 V C 0.946 177.047 176.094 0.012 0.000 1.002 47 V CA 0.525 62.837 62.300 0.019 0.000 0.879 47 V CB 0.495 32.332 31.823 0.023 0.000 1.040 47 V HN 2.060 nan 8.190 nan 0.000 0.457 48 G N 4.712 113.518 108.800 0.010 0.000 2.719 48 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 48 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 48 G C 0.644 175.547 174.900 0.006 0.000 1.234 48 G CA 2.114 47.218 45.100 0.006 0.000 0.788 48 G HN 0.838 nan 8.290 nan 0.000 0.619 49 T N 0.387 114.944 114.554 0.006 0.000 2.861 49 T HA 0.424 4.774 4.350 0.000 0.000 0.265 49 T C -1.486 173.218 174.700 0.006 0.000 1.104 49 T CA -0.356 61.746 62.100 0.005 0.000 0.987 49 T CB 0.831 69.701 68.868 0.004 0.000 2.051 49 T HN -0.025 nan 8.240 nan 0.000 0.570 50 P HA 0.175 nan 4.420 nan 0.000 0.215 50 P C -0.086 177.220 177.300 0.009 0.000 1.157 50 P CA 0.325 63.428 63.100 0.006 0.000 0.869 50 P CB 0.094 31.795 31.700 0.001 0.000 0.781 51 V N 1.982 121.900 119.914 0.007 0.000 2.372 51 V HA 0.072 4.192 4.120 0.000 0.000 0.261 51 V C 0.502 176.603 176.094 0.012 0.000 1.055 51 V CA -0.706 61.600 62.300 0.010 0.000 0.930 51 V CB 0.864 32.691 31.823 0.006 0.000 1.031 51 V HN -0.116 nan 8.190 nan 0.000 0.479 52 V N 6.936 126.860 119.914 0.017 0.000 2.479 52 V HA -0.019 4.101 4.120 0.000 0.000 0.284 52 V C 1.441 177.544 176.094 0.015 0.000 0.981 52 V CA 0.577 62.887 62.300 0.018 0.000 1.139 52 V CB -0.251 31.587 31.823 0.025 0.000 0.947 52 V HN 1.033 nan 8.190 nan 0.000 0.468 53 E N 4.806 125.013 120.200 0.012 0.000 1.939 53 E HA -0.229 4.121 4.350 0.000 0.000 0.227 53 E C 1.590 178.196 176.600 0.010 0.000 0.964 53 E CA 1.512 57.918 56.400 0.010 0.000 0.881 53 E CB -0.437 29.268 29.700 0.009 0.000 0.810 53 E HN 0.915 nan 8.360 nan 0.000 0.571 54 G N 0.345 109.151 108.800 0.010 0.000 3.318 54 G HA2 0.168 4.128 3.960 0.000 0.000 0.212 54 G HA3 0.168 4.128 3.960 0.000 0.000 0.212 54 G C -0.375 174.533 174.900 0.012 0.000 1.227 54 G CA 0.531 45.637 45.100 0.010 0.000 1.438 54 G HN 0.361 nan 8.290 nan 0.000 0.525 55 A N -0.185 122.643 122.820 0.013 0.000 2.384 55 A HA 0.953 5.273 4.320 0.000 0.000 0.312 55 A C -0.054 177.538 177.584 0.013 0.000 1.113 55 A CA -0.019 52.027 52.037 0.015 0.000 0.779 55 A CB 1.799 20.811 19.000 0.020 0.000 1.307 55 A HN 1.284 nan 8.150 nan 0.000 0.436 56 S N -1.029 114.679 115.700 0.013 0.000 2.622 56 S HA 0.515 4.985 4.470 0.000 0.000 0.275 56 S C -1.550 173.055 174.600 0.009 0.000 1.112 56 S CA -0.363 57.843 58.200 0.011 0.000 0.837 56 S CB 0.717 63.923 63.200 0.010 0.000 1.082 56 S HN 2.029 nan 8.310 nan 0.000 0.456 57 V N 1.726 121.644 119.914 0.007 0.000 2.495 57 V HA 0.755 4.875 4.120 0.000 0.000 0.298 57 V C -0.847 175.250 176.094 0.004 0.000 1.031 57 V CA -0.529 61.773 62.300 0.004 0.000 0.871 57 V CB 1.534 33.356 31.823 -0.001 0.000 0.988 57 V HN 0.971 nan 8.190 nan 0.000 0.432 58 V N 6.503 126.418 119.914 0.002 0.000 2.439 58 V HA 0.865 4.985 4.120 0.000 0.000 0.282 58 V C 0.452 176.544 176.094 -0.003 0.000 1.039 58 V CA 0.218 62.518 62.300 0.001 0.000 0.913 58 V CB 1.137 32.960 31.823 0.001 0.000 0.983 58 V HN 1.164 nan 8.190 nan 0.000 0.460 59 A N 3.842 126.661 122.820 -0.002 0.000 2.449 59 A HA 0.741 5.061 4.320 0.000 0.000 0.302 59 A C -0.687 176.894 177.584 -0.006 0.000 1.048 59 A CA -0.654 51.378 52.037 -0.007 0.000 0.708 59 A CB 1.541 20.537 19.000 -0.007 0.000 1.274 59 A HN 0.823 nan 8.150 nan 0.000 0.410 60 E N 1.833 122.025 120.200 -0.014 0.000 2.113 60 E HA 0.441 4.791 4.350 0.000 0.000 0.273 60 E C -0.541 176.046 176.600 -0.022 0.000 0.924 60 E CA -0.623 55.768 56.400 -0.015 0.000 0.764 60 E CB 1.455 31.144 29.700 -0.018 0.000 1.104 60 E HN 0.872 nan 8.360 nan 0.000 0.406 61 V N 5.873 125.778 119.914 -0.016 0.000 2.479 61 V HA 0.035 4.155 4.120 0.000 0.000 0.281 61 V C 0.469 176.530 176.094 -0.054 0.000 1.031 61 V CA -0.224 62.063 62.300 -0.022 0.000 1.038 61 V CB 0.576 32.404 31.823 0.008 0.000 0.981 61 V HN 0.774 nan 8.190 nan 0.000 0.478 62 L N 6.192 127.378 121.223 -0.060 0.000 2.591 62 L HA 0.536 4.876 4.340 0.000 0.000 0.228 62 L C 1.138 177.954 176.870 -0.090 0.000 1.133 62 L CA 1.185 55.985 54.840 -0.067 0.000 0.880 62 L CB -1.526 40.498 42.059 -0.059 0.000 1.033 62 L HN 1.177 nan 8.230 nan 0.000 0.450 63 G N -1.472 107.245 108.800 -0.139 0.000 2.315 63 G HA2 0.049 4.009 3.960 0.000 0.000 0.296 63 G HA3 0.049 4.009 3.960 0.000 0.000 0.296 63 G C -0.953 173.860 174.900 -0.145 0.000 1.289 63 G CA -0.791 44.162 45.100 -0.246 0.000 0.996 63 G HN 0.126 nan 8.290 nan 0.000 0.487 64 H N -0.663 118.468 119.070 0.101 0.000 3.196 64 H HA 0.899 5.455 4.556 0.000 0.000 0.303 64 H C 0.688 176.157 175.328 0.235 0.000 1.605 64 H CA 0.054 56.205 56.048 0.171 0.000 1.351 64 H CB 1.144 30.958 29.762 0.087 0.000 1.860 64 H HN 2.091 nan 8.280 nan 0.000 0.697 65 G N -0.290 108.652 108.800 0.237 0.000 2.337 65 G HA2 0.362 4.322 3.960 0.000 0.000 0.298 65 G HA3 0.362 4.322 3.960 0.000 0.000 0.298 65 G C -1.674 172.883 174.900 -0.572 0.000 1.335 65 G CA -1.108 43.920 45.100 -0.119 0.000 0.875 65 G HN 0.404 nan 8.290 nan 0.000 0.579 66 R N -0.514 119.657 120.500 -0.548 0.000 2.562 66 R HA 0.658 4.998 4.340 0.000 0.000 0.298 66 R C 0.778 176.768 176.300 -0.517 0.000 0.961 66 R CA 0.108 55.913 56.100 -0.493 0.000 0.881 66 R CB 1.890 32.033 30.300 -0.261 0.000 1.159 66 R HN 0.919 nan 8.270 nan 0.000 0.450 67 G N 1.399 109.946 108.800 -0.421 0.000 2.651 67 G HA2 0.139 4.099 3.960 0.000 0.000 0.260 67 G HA3 0.139 4.099 3.960 0.000 0.000 0.260 67 G C -0.472 174.368 174.900 -0.101 0.000 1.216 67 G CA -0.419 44.565 45.100 -0.194 0.000 0.913 67 G HN 0.414 nan 8.290 nan 0.000 0.535 68 K N -0.328 120.056 120.400 -0.028 0.000 2.494 68 K HA 0.018 4.338 4.320 0.000 0.000 0.273 68 K C 0.595 177.186 176.600 -0.015 0.000 0.970 68 K CA 0.201 56.480 56.287 -0.014 0.000 0.963 68 K CB 0.392 32.899 32.500 0.012 0.000 0.913 68 K HN 0.431 nan 8.250 nan 0.000 0.502 69 K N 3.355 123.747 120.400 -0.013 0.000 2.322 69 K HA 0.204 4.524 4.320 0.000 0.000 0.283 69 K C -0.565 176.051 176.600 0.028 0.000 1.042 69 K CA -0.105 56.181 56.287 -0.003 0.000 0.958 69 K CB 0.357 32.851 32.500 -0.010 0.000 0.984 69 K HN 0.523 nan 8.250 nan 0.000 0.473 70 I N 5.785 126.392 120.570 0.063 0.000 2.359 70 I HA 0.163 4.333 4.170 0.000 0.000 0.294 70 I C -0.349 175.811 176.117 0.071 0.000 0.987 70 I CA -0.810 60.535 61.300 0.075 0.000 1.225 70 I CB 1.306 39.373 38.000 0.111 0.000 1.366 70 I HN 0.501 nan 8.210 nan 0.000 0.466 71 L N 7.553 128.801 121.223 0.043 0.000 2.315 71 L HA 0.239 4.579 4.340 0.000 0.000 0.278 71 L C -0.136 176.752 176.870 0.029 0.000 1.088 71 L CA -0.767 54.093 54.840 0.035 0.000 0.899 71 L CB 0.767 42.839 42.059 0.022 0.000 1.277 71 L HN 0.415 nan 8.230 nan 0.000 0.431 72 V N 1.057 120.989 119.914 0.031 0.000 2.338 72 V HA 0.326 4.446 4.120 0.000 0.000 0.255 72 V C 0.539 176.645 176.094 0.020 0.000 1.082 72 V CA -0.399 61.910 62.300 0.016 0.000 0.951 72 V CB 0.160 31.980 31.823 -0.005 0.000 1.102 72 V HN 0.702 nan 8.190 nan 0.000 0.489 73 S N 3.914 119.630 115.700 0.026 0.000 2.449 73 S HA 0.711 5.181 4.470 0.000 0.000 0.310 73 S C -0.589 174.047 174.600 0.060 0.000 1.096 73 S CA -0.963 57.256 58.200 0.031 0.000 1.095 73 S CB 1.641 64.860 63.200 0.031 0.000 1.007 73 S HN 0.763 nan 8.310 nan 0.000 0.474 74 K N 1.732 122.168 120.400 0.060 0.000 2.164 74 K HA 0.618 4.938 4.320 0.000 0.000 0.258 74 K C -1.578 175.127 176.600 0.174 0.000 0.951 74 K CA -0.616 55.745 56.287 0.124 0.000 0.844 74 K CB 1.537 34.131 32.500 0.157 0.000 1.099 74 K HN 0.661 nan 8.250 nan 0.000 0.435 75 F N 2.125 122.133 119.950 0.097 0.000 2.617 75 F HA 0.336 4.863 4.527 0.000 0.000 0.325 75 F C -1.241 174.654 175.800 0.159 0.000 1.179 75 F CA -0.659 57.405 58.000 0.106 0.000 0.965 75 F CB 1.272 40.299 39.000 0.045 0.000 1.232 75 F HN 0.250 nan 8.300 nan 0.000 0.461 76 K N 5.077 125.182 120.400 -0.492 0.000 2.235 76 K HA 0.751 5.071 4.320 0.000 0.000 0.266 76 K C -0.194 175.982 176.600 -0.707 0.000 0.980 76 K CA -0.751 55.328 56.287 -0.346 0.000 0.849 76 K CB 1.682 34.085 32.500 -0.161 0.000 1.098 76 K HN 0.716 nan 8.250 nan 0.000 0.445 77 A N 2.654 125.328 122.820 -0.244 0.000 2.346 77 A HA 0.134 4.454 4.320 0.000 0.000 0.252 77 A C -0.251 177.309 177.584 -0.039 0.000 1.089 77 A CA -0.177 51.863 52.037 0.005 0.000 0.797 77 A CB -0.055 19.087 19.000 0.237 0.000 1.047 77 A HN 0.887 nan 8.150 nan 0.000 0.494 78 K N -1.229 119.196 120.400 0.041 0.000 3.415 78 K HA -0.136 4.184 4.320 0.000 0.000 0.271 78 K C 0.040 176.629 176.600 -0.018 0.000 0.876 78 K CA 0.800 57.100 56.287 0.022 0.000 0.670 78 K CB -1.276 31.240 32.500 0.028 0.000 1.510 78 K HN 0.822 nan 8.250 nan 0.000 0.455 79 V N -0.551 119.335 119.914 -0.047 0.000 3.968 79 V HA -0.062 4.058 4.120 0.000 0.000 0.298 79 V C -0.249 175.829 176.094 -0.028 0.000 1.699 79 V CA 0.303 62.577 62.300 -0.044 0.000 1.282 79 V CB 0.358 32.139 31.823 -0.069 0.000 0.994 79 V HN 0.537 nan 8.190 nan 0.000 0.402 80 Q N -0.767 119.003 119.800 -0.050 0.000 2.460 80 Q HA -0.263 4.077 4.340 0.000 0.000 0.248 80 Q C -0.128 175.851 176.000 -0.034 0.000 0.847 80 Q CA 1.471 57.257 55.803 -0.028 0.000 1.214 80 Q CB -2.353 26.388 28.738 0.004 0.000 1.523 80 Q HN 0.830 nan 8.270 nan 0.000 0.602 81 Y N 1.186 121.342 120.300 -0.240 0.000 2.600 81 Y HA 0.390 4.940 4.550 0.000 0.000 0.351 81 Y C 0.238 175.994 175.900 -0.240 0.000 1.042 81 Y CA -0.410 57.562 58.100 -0.212 0.000 1.333 81 Y CB 0.301 38.637 38.460 -0.207 0.000 1.172 81 Y HN -0.069 nan 8.280 nan 0.000 0.517 82 R N 4.257 124.502 120.500 -0.426 0.000 2.670 82 R HA 0.645 4.985 4.340 0.000 0.000 0.289 82 R C -1.165 174.879 176.300 -0.428 0.000 0.965 82 R CA -0.930 54.997 56.100 -0.289 0.000 0.899 82 R CB 1.440 31.720 30.300 -0.033 0.000 1.173 82 R HN 0.487 nan 8.270 nan 0.000 0.456 83 R N 1.374 121.688 120.500 -0.310 0.000 2.584 83 R HA 0.374 4.714 4.340 0.000 0.000 0.276 83 R C -1.257 174.985 176.300 -0.096 0.000 1.046 83 R CA -0.832 55.120 56.100 -0.247 0.000 0.906 83 R CB 2.308 32.415 30.300 -0.321 0.000 1.215 83 R HN 0.540 nan 8.270 nan 0.000 0.449 84 K N 2.463 122.826 120.400 -0.062 0.000 2.502 84 K HA 0.384 4.704 4.320 0.000 0.000 0.254 84 K C -1.111 175.483 176.600 -0.010 0.000 0.947 84 K CA -0.646 55.627 56.287 -0.023 0.000 0.834 84 K CB 1.300 33.791 32.500 -0.015 0.000 1.112 84 K HN 0.232 nan 8.250 nan 0.000 0.427 85 K N 1.638 122.042 120.400 0.006 0.000 2.324 85 K HA 0.529 4.849 4.320 0.000 0.000 0.253 85 K C -0.927 175.698 176.600 0.041 0.000 0.932 85 K CA -0.559 55.742 56.287 0.023 0.000 0.799 85 K CB 2.025 34.542 32.500 0.029 0.000 1.154 85 K HN 0.652 nan 8.250 nan 0.000 0.425 86 G N 2.094 110.923 108.800 0.047 0.000 2.372 86 G HA2 0.453 4.413 3.960 0.000 0.000 0.323 86 G HA3 0.453 4.413 3.960 0.000 0.000 0.323 86 G C -1.442 173.515 174.900 0.095 0.000 1.152 86 G CA -0.136 44.995 45.100 0.052 0.000 0.906 86 G HN 0.647 nan 8.290 nan 0.000 0.460 87 H N 0.876 119.939 119.070 -0.012 0.000 2.768 87 H HA 0.734 5.290 4.556 0.000 0.000 0.371 87 H C -0.452 174.863 175.328 -0.022 0.000 1.151 87 H CA -0.827 55.213 56.048 -0.014 0.000 1.165 87 H CB 1.647 31.404 29.762 -0.007 0.000 1.722 87 H HN 0.466 nan 8.280 nan 0.000 0.543 88 R N 3.428 123.608 120.500 -0.533 0.000 2.659 88 R HA 0.141 4.481 4.340 0.000 0.000 0.290 88 R C -1.110 174.943 176.300 -0.411 0.000 1.253 88 R CA -0.902 55.011 56.100 -0.313 0.000 1.010 88 R CB 1.763 31.938 30.300 -0.208 0.000 1.236 88 R HN 0.550 nan 8.270 nan 0.000 0.413 89 Q N 3.803 123.473 119.800 -0.217 0.000 2.352 89 Q HA 0.201 4.541 4.340 0.000 0.000 0.260 89 Q C -2.094 173.809 176.000 -0.162 0.000 0.976 89 Q CA -1.348 54.383 55.803 -0.120 0.000 0.881 89 Q CB 1.224 29.992 28.738 0.049 0.000 1.235 89 Q HN 0.313 nan 8.270 nan 0.000 0.419 90 P HA 0.135 nan 4.420 nan 0.000 0.293 90 P C -1.161 176.114 177.300 -0.042 0.000 1.313 90 P CA -0.245 62.760 63.100 -0.158 0.000 0.787 90 P CB 0.350 31.979 31.700 -0.119 0.000 0.910 91 Y N 0.906 121.194 120.300 -0.019 0.000 2.612 91 Y HA 0.833 5.383 4.550 0.000 0.000 0.334 91 Y C 0.056 175.962 175.900 0.011 0.000 1.227 91 Y CA -1.797 56.296 58.100 -0.012 0.000 1.356 91 Y CB -0.629 37.827 38.460 -0.006 0.000 1.534 91 Y HN 0.361 nan 8.280 nan 0.000 0.576 92 T N -1.496 113.244 114.554 0.310 0.000 3.262 92 T HA 0.282 4.632 4.350 0.000 0.000 0.336 92 T C -1.043 173.676 174.700 0.032 0.000 0.911 92 T CA -0.805 61.447 62.100 0.253 0.000 1.154 92 T CB 0.264 69.231 68.868 0.165 0.000 1.007 92 T HN 0.632 nan 8.240 nan 0.000 0.488 93 E N 2.413 122.569 120.200 -0.073 0.000 2.414 93 E HA 0.376 4.726 4.350 0.000 0.000 0.263 93 E C -0.375 176.175 176.600 -0.084 0.000 1.000 93 E CA 0.013 56.306 56.400 -0.178 0.000 0.914 93 E CB 0.759 30.340 29.700 -0.198 0.000 0.948 93 E HN 0.541 nan 8.360 nan 0.000 0.444 94 L N 2.866 124.029 121.223 -0.101 0.000 2.303 94 L HA 0.576 4.916 4.340 0.000 0.000 0.256 94 L C -0.778 176.049 176.870 -0.071 0.000 1.034 94 L CA -0.968 53.833 54.840 -0.065 0.000 0.832 94 L CB 1.607 43.634 42.059 -0.053 0.000 1.403 94 L HN 0.382 nan 8.230 nan 0.000 0.419 95 L N 2.449 123.641 121.223 -0.051 0.000 2.457 95 L HA 0.439 4.779 4.340 0.000 0.000 0.266 95 L C -0.808 176.040 176.870 -0.036 0.000 0.979 95 L CA -0.706 54.106 54.840 -0.047 0.000 0.857 95 L CB 1.264 43.299 42.059 -0.039 0.000 1.213 95 L HN 0.401 nan 8.230 nan 0.000 0.418 96 I N 4.882 125.429 120.570 -0.039 0.000 2.668 96 I HA -0.000 4.170 4.170 0.000 0.000 0.285 96 I C 1.017 177.121 176.117 -0.022 0.000 1.168 96 I CA 0.427 61.710 61.300 -0.029 0.000 1.424 96 I CB 0.817 38.797 38.000 -0.034 0.000 1.377 96 I HN 0.695 nan 8.210 nan 0.000 0.560 97 K N 5.631 126.022 120.400 -0.016 0.000 2.183 97 K HA 0.145 4.465 4.320 0.000 0.000 0.218 97 K C 0.282 176.878 176.600 -0.007 0.000 1.025 97 K CA 0.725 57.005 56.287 -0.011 0.000 0.944 97 K CB 0.124 32.619 32.500 -0.009 0.000 0.936 97 K HN 0.755 nan 8.250 nan 0.000 0.460 98 E N 1.426 121.623 120.200 -0.004 0.000 2.317 98 E HA 0.377 4.727 4.350 0.000 0.000 0.270 98 E C -0.410 176.191 176.600 0.002 0.000 0.885 98 E CA -0.796 55.603 56.400 -0.000 0.000 0.760 98 E CB 1.737 31.438 29.700 0.002 0.000 1.227 98 E HN 0.031 nan 8.360 nan 0.000 0.434 99 I N 0.503 121.076 120.570 0.005 0.000 2.306 99 I HA 0.401 4.571 4.170 0.000 0.000 0.288 99 I C -0.448 175.678 176.117 0.014 0.000 1.036 99 I CA -0.885 60.420 61.300 0.009 0.000 1.221 99 I CB 0.104 38.112 38.000 0.014 0.000 1.385 99 I HN 0.673 nan 8.210 nan 0.000 0.472 100 R N 4.528 125.035 120.500 0.012 0.000 2.412 100 R HA 0.822 5.162 4.340 0.000 0.000 0.304 100 R C -0.533 175.776 176.300 0.015 0.000 1.066 100 R CA -0.548 55.560 56.100 0.013 0.000 0.923 100 R CB 1.452 31.758 30.300 0.010 0.000 1.156 100 R HN 0.768 nan 8.270 nan 0.000 0.513 101 G N 0.000 108.811 108.800 0.018 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 45.111 45.100 0.019 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925