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 3lgn_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMFMAENRLQ LQKGSAEETI ERFYNRQGIE TIEGFQQMFV TKTLNTEDTD DATA SEQUENCE EVKILTIWES EDSFNNWLNS DVFKEAHKNV RLKSDDDGQQ SPILSNKVFK DATA SEQUENCE YDIGYHYQK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.409 175.328 0.136 0.000 0.993 0 H CA 0.000 56.114 56.048 0.109 0.000 1.023 0 H CB 0.000 29.836 29.762 0.124 0.000 1.292 1 M N 1.842 121.564 119.600 0.203 0.000 2.167 1 M HA 0.155 4.628 4.480 -0.011 0.000 0.300 1 M C -0.546 175.937 176.300 0.306 0.000 1.171 1 M CA 0.584 56.003 55.300 0.198 0.000 1.171 1 M CB 0.510 33.148 32.600 0.063 0.000 1.396 1 M HN 0.356 nan 8.290 nan 0.000 0.466 2 F N 1.656 121.720 119.950 0.191 0.000 2.551 2 F HA 0.642 5.163 4.527 -0.010 0.000 0.316 2 F C -1.122 174.846 175.800 0.279 0.000 1.089 2 F CA -0.941 57.190 58.000 0.219 0.000 0.915 2 F CB 1.472 40.596 39.000 0.205 0.000 1.186 2 F HN 0.483 nan 8.300 nan 0.000 0.456 3 M N 5.436 124.664 119.600 -0.621 0.000 2.321 3 M HA 0.776 5.250 4.480 -0.011 0.000 0.315 3 M C -1.781 174.120 176.300 -0.665 0.000 1.052 3 M CA -0.580 54.508 55.300 -0.353 0.000 0.936 3 M CB 1.661 34.178 32.600 -0.140 0.000 1.639 3 M HN 0.814 nan 8.290 nan 0.000 0.433 4 A N 3.967 126.628 122.820 -0.266 0.000 2.331 4 A HA 0.593 4.907 4.320 -0.011 0.000 0.320 4 A C -1.130 176.518 177.584 0.107 0.000 1.138 4 A CA -0.576 51.309 52.037 -0.254 0.000 0.790 4 A CB 1.089 19.592 19.000 -0.828 0.000 1.206 4 A HN 0.858 nan 8.150 nan 0.000 0.470 5 E N 2.242 122.572 120.200 0.216 0.000 2.176 5 E HA 0.330 4.674 4.350 -0.011 0.000 0.267 5 E C -1.226 175.575 176.600 0.336 0.000 0.893 5 E CA -0.633 55.948 56.400 0.301 0.000 0.761 5 E CB 0.960 30.895 29.700 0.391 0.000 1.133 5 E HN 0.588 nan 8.360 nan 0.000 0.409 6 N N 3.559 122.454 118.700 0.325 0.000 2.437 6 N HA 0.178 4.911 4.740 -0.011 0.000 0.259 6 N C -1.280 174.391 175.510 0.268 0.000 0.983 6 N CA -0.454 52.790 53.050 0.324 0.000 0.937 6 N CB 0.930 39.641 38.487 0.373 0.000 1.122 6 N HN 0.433 nan 8.380 nan 0.000 0.499 7 R N 4.278 124.954 120.500 0.293 0.000 2.229 7 R HA 0.374 4.707 4.340 -0.011 0.000 0.328 7 R C -0.813 175.603 176.300 0.193 0.000 1.009 7 R CA -0.483 55.756 56.100 0.232 0.000 0.864 7 R CB 0.403 30.884 30.300 0.301 0.000 1.085 7 R HN 0.520 nan 8.270 nan 0.000 0.453 8 L N 4.504 125.814 121.223 0.146 0.000 2.272 8 L HA 0.310 4.644 4.340 -0.011 0.000 0.289 8 L C 0.102 177.034 176.870 0.104 0.000 1.032 8 L CA -0.421 54.500 54.840 0.135 0.000 0.810 8 L CB 1.642 43.786 42.059 0.142 0.000 1.205 8 L HN 0.553 nan 8.230 nan 0.000 0.422 9 Q N 4.921 124.781 119.800 0.100 0.000 2.322 9 Q HA 0.549 4.883 4.340 -0.011 0.000 0.256 9 Q C -1.470 174.572 176.000 0.070 0.000 0.960 9 Q CA -0.370 55.480 55.803 0.079 0.000 0.934 9 Q CB 0.969 29.754 28.738 0.077 0.000 1.200 9 Q HN 0.605 nan 8.270 nan 0.000 0.435 10 L N 2.582 123.840 121.223 0.059 0.000 2.323 10 L HA 0.426 4.760 4.340 -0.011 0.000 0.265 10 L C -0.077 176.818 176.870 0.042 0.000 1.012 10 L CA -1.172 53.700 54.840 0.054 0.000 0.820 10 L CB 2.121 44.214 42.059 0.056 0.000 1.334 10 L HN 0.620 nan 8.230 nan 0.000 0.427 11 Q N 1.397 121.219 119.800 0.038 0.000 2.349 11 Q HA 0.008 4.342 4.340 -0.011 0.000 0.287 11 Q C -0.205 175.812 176.000 0.028 0.000 1.044 11 Q CA 0.332 56.153 55.803 0.030 0.000 0.918 11 Q CB 0.677 29.431 28.738 0.027 0.000 1.242 11 Q HN 0.299 nan 8.270 nan 0.000 0.405 12 K N 0.637 121.051 120.400 0.024 0.000 2.530 12 K HA -0.091 4.223 4.320 -0.011 0.000 0.280 12 K C 0.747 177.359 176.600 0.020 0.000 1.004 12 K CA 1.113 57.412 56.287 0.021 0.000 1.071 12 K CB -0.171 32.340 32.500 0.018 0.000 0.876 12 K HN 0.849 nan 8.250 nan 0.000 0.487 13 G N 2.143 110.955 108.800 0.020 0.000 2.179 13 G HA2 -0.330 3.624 3.960 -0.011 0.000 0.260 13 G HA3 -0.330 3.624 3.960 -0.011 0.000 0.260 13 G C 0.558 175.471 174.900 0.022 0.000 0.977 13 G CA 0.715 45.826 45.100 0.019 0.000 0.641 13 G HN 0.809 nan 8.290 nan 0.000 0.533 14 S N -0.245 115.470 115.700 0.025 0.000 2.575 14 S HA 0.612 5.076 4.470 -0.011 0.000 0.215 14 S C 2.342 176.962 174.600 0.033 0.000 0.966 14 S CA 1.006 59.223 58.200 0.028 0.000 0.911 14 S CB 0.412 63.630 63.200 0.030 0.000 0.780 14 S HN 1.631 nan 8.310 nan 0.000 0.514 15 A N 2.194 125.033 122.820 0.032 0.000 1.883 15 A HA -0.124 4.189 4.320 -0.011 0.000 0.217 15 A C 2.106 179.711 177.584 0.034 0.000 1.186 15 A CA 1.882 53.939 52.037 0.035 0.000 0.624 15 A CB -0.784 18.232 19.000 0.027 0.000 0.822 15 A HN 0.536 nan 8.150 nan 0.000 0.444 16 E N 0.045 120.263 120.200 0.030 0.000 2.072 16 E HA -0.180 4.164 4.350 -0.011 0.000 0.191 16 E C 2.070 178.675 176.600 0.009 0.000 0.985 16 E CA 1.495 57.912 56.400 0.029 0.000 0.801 16 E CB -0.307 29.413 29.700 0.034 0.000 0.750 16 E HN 0.912 nan 8.360 nan 0.000 0.452 17 E N 0.023 120.227 120.200 0.007 0.000 2.150 17 E HA -0.155 4.189 4.350 -0.011 0.000 0.193 17 E C 1.543 178.136 176.600 -0.012 0.000 0.985 17 E CA 1.520 57.913 56.400 -0.012 0.000 0.814 17 E CB -0.307 29.392 29.700 -0.003 0.000 0.752 17 E HN 0.083 nan 8.360 nan 0.000 0.466 18 T N 1.694 116.268 114.554 0.033 0.000 2.770 18 T HA -0.019 4.324 4.350 -0.011 0.000 0.263 18 T C 1.966 176.772 174.700 0.177 0.000 1.039 18 T CA 1.153 63.313 62.100 0.099 0.000 1.142 18 T CB -0.188 68.757 68.868 0.129 0.000 0.868 18 T HN 0.149 nan 8.240 nan 0.000 0.435 19 I N 1.155 121.784 120.570 0.099 0.000 2.286 19 I HA -0.161 4.003 4.170 -0.011 0.000 0.248 19 I C 2.532 178.586 176.117 -0.105 0.000 1.115 19 I CA 1.301 62.656 61.300 0.092 0.000 1.392 19 I CB -0.405 37.621 38.000 0.043 0.000 1.065 19 I HN 0.331 nan 8.210 nan 0.000 0.418 20 E N 0.661 120.648 120.200 -0.355 0.000 2.204 20 E HA -0.215 4.129 4.350 -0.011 0.000 0.195 20 E C 2.136 178.373 176.600 -0.605 0.000 0.990 20 E CA 0.762 56.618 56.400 -0.907 0.000 0.821 20 E CB -0.069 29.352 29.700 -0.465 0.000 0.750 20 E HN 0.489 nan 8.360 nan 0.000 0.477 21 R N -0.385 119.965 120.500 -0.250 0.000 2.237 21 R HA -0.060 4.274 4.340 -0.011 0.000 0.219 21 R C 1.202 177.296 176.300 -0.342 0.000 1.080 21 R CA 0.722 56.658 56.100 -0.272 0.000 0.995 21 R CB -0.021 30.098 30.300 -0.303 0.000 0.875 21 R HN 0.161 nan 8.270 nan 0.000 0.462 22 F N -1.596 118.265 119.950 -0.148 0.000 2.727 22 F HA 0.101 4.621 4.527 -0.013 0.000 0.302 22 F C 1.176 177.041 175.800 0.108 0.000 1.097 22 F CA -0.142 57.849 58.000 -0.016 0.000 1.330 22 F CB 0.217 39.233 39.000 0.027 0.000 1.084 22 F HN -0.073 nan 8.300 nan 0.000 0.578 23 Y N 0.074 120.441 120.300 0.112 0.000 2.224 23 Y HA -0.094 4.456 4.550 0.000 0.000 0.289 23 Y C 0.989 176.904 175.900 0.024 0.000 1.146 23 Y CA 0.539 58.676 58.100 0.063 0.000 1.182 23 Y CB -0.798 37.685 38.460 0.040 0.000 0.983 23 Y HN -0.086 nan 8.280 nan 0.000 0.524 24 N N 0.984 119.780 118.700 0.159 0.000 2.400 24 N HA 0.139 4.873 4.740 -0.011 0.000 0.288 24 N C -0.169 175.355 175.510 0.023 0.000 1.024 24 N CA -0.472 52.618 53.050 0.068 0.000 0.894 24 N CB 1.235 39.746 38.487 0.041 0.000 1.173 24 N HN -0.038 nan 8.380 nan 0.000 0.487 25 R N 1.279 121.784 120.500 0.007 0.000 2.694 25 R HA 0.066 4.400 4.340 -0.011 0.000 0.268 25 R C 0.493 176.775 176.300 -0.030 0.000 1.061 25 R CA 0.234 56.320 56.100 -0.023 0.000 1.133 25 R CB 0.516 30.789 30.300 -0.045 0.000 1.020 25 R HN 0.624 nan 8.270 nan 0.000 0.475 26 Q N 0.116 119.896 119.800 -0.033 0.000 2.110 26 Q HA 0.229 4.563 4.340 -0.011 0.000 0.232 26 Q C 0.481 176.500 176.000 0.031 0.000 0.810 26 Q CA 0.333 56.128 55.803 -0.014 0.000 1.083 26 Q CB 1.427 30.139 28.738 -0.044 0.000 1.193 26 Q HN 1.049 nan 8.270 nan 0.000 0.471 27 G N 0.916 109.721 108.800 0.009 0.000 2.296 27 G HA2 -0.242 3.711 3.960 -0.011 0.000 0.188 27 G HA3 -0.242 3.711 3.960 -0.011 0.000 0.188 27 G C 0.620 175.526 174.900 0.010 0.000 1.000 27 G CA 0.050 45.175 45.100 0.042 0.000 0.672 27 G HN 0.394 nan 8.290 nan 0.000 0.483 28 I N 1.686 122.177 120.570 -0.132 0.000 2.335 28 I HA -0.152 4.012 4.170 -0.011 0.000 0.251 28 I C 2.687 178.370 176.117 -0.723 0.000 1.129 28 I CA 2.435 63.389 61.300 -0.577 0.000 1.402 28 I CB 0.028 37.354 38.000 -1.122 0.000 1.069 28 I HN 0.435 nan 8.210 nan 0.000 0.424 29 E N 0.482 120.352 120.200 -0.550 0.000 2.409 29 E HA -0.228 4.115 4.350 -0.011 0.000 0.198 29 E C 1.705 178.281 176.600 -0.040 0.000 1.024 29 E CA 1.605 57.831 56.400 -0.291 0.000 0.861 29 E CB -0.891 28.744 29.700 -0.107 0.000 0.788 29 E HN 0.648 nan 8.360 nan 0.000 0.521 30 T N -1.030 113.509 114.554 -0.025 0.000 3.100 30 T HA 0.143 4.487 4.350 -0.011 0.000 0.253 30 T C 1.071 175.839 174.700 0.114 0.000 1.118 30 T CA -0.362 61.772 62.100 0.057 0.000 1.058 30 T CB -0.126 68.779 68.868 0.062 0.000 0.953 30 T HN -0.017 nan 8.240 nan 0.000 0.515 31 I N 2.886 123.547 120.570 0.151 0.000 2.416 31 I HA 0.323 4.486 4.170 -0.011 0.000 0.288 31 I C 0.530 176.814 176.117 0.278 0.000 1.051 31 I CA -0.753 60.703 61.300 0.260 0.000 1.375 31 I CB 0.501 38.755 38.000 0.424 0.000 1.407 31 I HN 0.256 nan 8.210 nan 0.000 0.516 32 E N 4.669 125.004 120.200 0.224 0.000 2.493 32 E HA 0.285 4.628 4.350 -0.011 0.000 0.255 32 E C 1.007 177.770 176.600 0.271 0.000 0.999 32 E CA 1.124 57.643 56.400 0.198 0.000 0.934 32 E CB 0.190 29.974 29.700 0.140 0.000 0.940 32 E HN 0.826 nan 8.360 nan 0.000 0.473 33 G N 4.013 112.964 108.800 0.252 0.000 2.232 33 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.226 33 G HA3 -0.290 3.664 3.960 -0.011 0.000 0.226 33 G C 0.105 175.218 174.900 0.355 0.000 0.996 33 G CA -0.182 45.098 45.100 0.300 0.000 0.626 33 G HN 0.561 nan 8.290 nan 0.000 0.509 34 F N 2.345 122.398 119.950 0.172 0.000 2.529 34 F HA 0.556 5.076 4.527 -0.013 0.000 0.365 34 F C 1.268 176.912 175.800 -0.259 0.000 1.102 34 F CA 1.049 58.881 58.000 -0.280 0.000 1.271 34 F CB 0.856 39.596 39.000 -0.434 0.000 1.120 34 F HN 0.219 nan 8.300 nan 0.000 0.579 35 Q N 2.506 121.514 119.800 -1.321 0.000 2.631 35 Q HA 0.248 4.582 4.340 -0.011 0.000 0.220 35 Q C -0.503 174.791 176.000 -1.176 0.000 0.819 35 Q CA -0.040 55.199 55.803 -0.940 0.000 0.914 35 Q CB 0.688 29.118 28.738 -0.513 0.000 1.248 35 Q HN 0.657 nan 8.270 nan 0.000 0.629 36 Q N 0.359 119.371 119.800 -1.314 0.000 2.416 36 Q HA 0.577 4.910 4.340 -0.011 0.000 0.281 36 Q C -1.369 174.242 176.000 -0.648 0.000 1.067 36 Q CA -0.500 54.802 55.803 -0.836 0.000 0.809 36 Q CB 3.091 31.526 28.738 -0.506 0.000 1.418 36 Q HN 0.170 nan 8.270 nan 0.000 0.411 37 M N -0.367 118.999 119.600 -0.390 0.000 2.446 37 M HA 0.685 5.159 4.480 -0.011 0.000 0.294 37 M C -1.794 174.269 176.300 -0.395 0.000 1.158 37 M CA -0.697 54.500 55.300 -0.172 0.000 0.899 37 M CB 1.825 34.474 32.600 0.082 0.000 1.687 37 M HN 0.424 nan 8.290 nan 0.000 0.455 38 F N 1.268 121.191 119.950 -0.046 0.000 2.520 38 F HA 0.745 5.263 4.527 -0.014 0.000 0.322 38 F C -0.646 175.113 175.800 -0.070 0.000 1.103 38 F CA -0.957 57.011 58.000 -0.053 0.000 0.926 38 F CB 2.499 41.458 39.000 -0.068 0.000 1.154 38 F HN 0.358 nan 8.300 nan 0.000 0.453 39 V N 1.894 121.859 119.914 0.084 0.000 2.378 39 V HA 0.578 4.692 4.120 -0.011 0.000 0.288 39 V C -0.279 175.812 176.094 -0.005 0.000 1.016 39 V CA -0.647 61.616 62.300 -0.062 0.000 0.840 39 V CB 1.650 33.348 31.823 -0.208 0.000 0.994 39 V HN 0.865 nan 8.190 nan 0.000 0.431 40 T N 1.510 116.048 114.554 -0.027 0.000 2.908 40 T HA 0.642 4.986 4.350 -0.011 0.000 0.290 40 T C -0.766 173.921 174.700 -0.021 0.000 1.034 40 T CA -0.895 61.199 62.100 -0.010 0.000 1.010 40 T CB 2.254 71.109 68.868 -0.023 0.000 1.068 40 T HN 0.574 nan 8.240 nan 0.000 0.481 41 K N 1.700 122.095 120.400 -0.007 0.000 2.274 41 K HA 0.411 4.725 4.320 -0.011 0.000 0.262 41 K C -0.622 175.972 176.600 -0.009 0.000 0.961 41 K CA -0.503 55.782 56.287 -0.003 0.000 0.833 41 K CB 1.137 33.642 32.500 0.009 0.000 1.102 41 K HN 0.758 nan 8.250 nan 0.000 0.436 42 T N 5.067 119.615 114.554 -0.010 0.000 2.834 42 T HA 0.159 4.503 4.350 -0.011 0.000 0.298 42 T C 0.410 175.105 174.700 -0.008 0.000 0.966 42 T CA -0.236 61.855 62.100 -0.015 0.000 1.141 42 T CB 0.155 69.014 68.868 -0.015 0.000 0.905 42 T HN 0.407 nan 8.240 nan 0.000 0.535 43 L N 3.863 125.079 121.223 -0.012 0.000 2.418 43 L HA 0.324 4.658 4.340 -0.011 0.000 0.265 43 L C 0.924 177.790 176.870 -0.007 0.000 1.143 43 L CA -0.729 54.106 54.840 -0.007 0.000 0.809 43 L CB 0.258 42.311 42.059 -0.010 0.000 1.124 43 L HN 0.711 nan 8.230 nan 0.000 0.456 44 N N -0.710 117.988 118.700 -0.003 0.000 2.829 44 N HA -0.145 4.589 4.740 -0.011 0.000 0.250 44 N C 0.087 175.596 175.510 -0.000 0.000 1.090 44 N CA 1.124 54.172 53.050 -0.002 0.000 0.781 44 N CB -1.562 36.922 38.487 -0.005 0.000 1.124 44 N HN 0.912 nan 8.380 nan 0.000 0.559 45 T N -2.081 112.475 114.554 0.002 0.000 2.919 45 T HA 0.370 4.713 4.350 -0.011 0.000 0.302 45 T C 1.074 175.778 174.700 0.007 0.000 1.031 45 T CA -0.089 62.014 62.100 0.005 0.000 1.127 45 T CB 1.639 70.512 68.868 0.008 0.000 0.952 45 T HN 0.145 nan 8.240 nan 0.000 0.540 46 E N 0.961 121.166 120.200 0.008 0.000 2.490 46 E HA 0.122 4.465 4.350 -0.011 0.000 0.209 46 E C 0.404 177.011 176.600 0.011 0.000 0.971 46 E CA -0.084 56.322 56.400 0.009 0.000 0.988 46 E CB 0.490 30.195 29.700 0.007 0.000 1.029 46 E HN 0.796 nan 8.360 nan 0.000 0.496 47 D N 0.319 120.727 120.400 0.014 0.000 3.519 47 D HA 0.026 4.659 4.640 -0.011 0.000 0.203 47 D C -0.027 176.284 176.300 0.019 0.000 1.117 47 D CA 0.261 54.271 54.000 0.016 0.000 1.295 47 D CB 0.059 40.870 40.800 0.018 0.000 0.943 47 D HN -0.055 nan 8.370 nan 0.000 0.220 48 T N -0.269 114.298 114.554 0.023 0.000 2.926 48 T HA 0.297 4.641 4.350 -0.011 0.000 0.307 48 T C -0.035 174.681 174.700 0.026 0.000 1.059 48 T CA -0.612 61.504 62.100 0.027 0.000 1.122 48 T CB 0.539 69.427 68.868 0.033 0.000 0.972 48 T HN 0.067 nan 8.240 nan 0.000 0.545 49 D N 0.828 121.245 120.400 0.028 0.000 2.357 49 D HA 0.308 4.941 4.640 -0.011 0.000 0.242 49 D C 0.053 176.373 176.300 0.033 0.000 1.153 49 D CA -0.036 53.981 54.000 0.027 0.000 0.918 49 D CB 0.641 41.458 40.800 0.029 0.000 1.181 49 D HN 0.766 nan 8.370 nan 0.000 0.435 50 E N 0.518 120.734 120.200 0.027 0.000 2.260 50 E HA 0.462 4.806 4.350 -0.011 0.000 0.266 50 E C -1.784 174.829 176.600 0.021 0.000 0.887 50 E CA -0.674 55.744 56.400 0.030 0.000 0.777 50 E CB 1.364 31.078 29.700 0.023 0.000 1.205 50 E HN 0.075 nan 8.360 nan 0.000 0.414 51 V N 4.552 124.483 119.914 0.028 0.000 2.495 51 V HA 0.433 4.547 4.120 -0.011 0.000 0.298 51 V C -0.509 175.587 176.094 0.003 0.000 1.031 51 V CA -0.734 61.566 62.300 0.001 0.000 0.871 51 V CB 1.907 33.726 31.823 -0.006 0.000 0.988 51 V HN 0.611 nan 8.190 nan 0.000 0.432 52 K N 4.486 124.873 120.400 -0.022 0.000 2.221 52 K HA 0.677 4.991 4.320 -0.011 0.000 0.258 52 K C -1.453 175.128 176.600 -0.032 0.000 0.944 52 K CA -0.701 55.588 56.287 0.003 0.000 0.823 52 K CB 2.262 34.761 32.500 -0.002 0.000 1.113 52 K HN 0.419 nan 8.250 nan 0.000 0.431 53 I N 4.142 124.724 120.570 0.021 0.000 2.359 53 I HA 0.234 4.398 4.170 -0.011 0.000 0.284 53 I C -0.713 175.488 176.117 0.140 0.000 1.018 53 I CA -0.211 61.102 61.300 0.022 0.000 1.173 53 I CB 0.807 38.838 38.000 0.052 0.000 1.326 53 I HN 0.303 nan 8.210 nan 0.000 0.462 54 L N 6.374 127.676 121.223 0.133 0.000 2.272 54 L HA 0.608 4.942 4.340 -0.011 0.000 0.289 54 L C 0.127 177.105 176.870 0.181 0.000 1.032 54 L CA -0.529 54.403 54.840 0.153 0.000 0.810 54 L CB 1.303 43.424 42.059 0.104 0.000 1.205 54 L HN 0.586 nan 8.230 nan 0.000 0.422 55 T N 0.995 115.671 114.554 0.203 0.000 2.807 55 T HA 0.749 5.093 4.350 -0.011 0.000 0.279 55 T C -0.458 174.235 174.700 -0.011 0.000 0.993 55 T CA -0.590 61.593 62.100 0.137 0.000 0.970 55 T CB 1.727 70.850 68.868 0.424 0.000 0.950 55 T HN 0.307 nan 8.240 nan 0.000 0.441 56 I N 2.738 123.066 120.570 -0.404 0.000 2.433 56 I HA 0.642 4.805 4.170 -0.011 0.000 0.292 56 I C -1.118 174.676 176.117 -0.539 0.000 1.001 56 I CA -0.816 60.308 61.300 -0.293 0.000 1.119 56 I CB 1.608 39.473 38.000 -0.225 0.000 1.289 56 I HN 0.663 nan 8.210 nan 0.000 0.438 57 W N 2.827 124.167 121.300 0.067 0.000 3.031 57 W HA 0.347 5.003 4.660 -0.007 0.000 0.337 57 W C 0.868 177.464 176.519 0.128 0.000 1.187 57 W CA -0.663 56.771 57.345 0.147 0.000 1.166 57 W CB 0.950 30.629 29.460 0.365 0.000 1.437 57 W HN 0.575 nan 8.180 nan 0.000 0.551 58 E N 0.388 120.788 120.200 0.334 0.000 2.268 58 E HA 0.022 4.365 4.350 -0.011 0.000 0.195 58 E C 0.472 177.222 176.600 0.249 0.000 0.995 58 E CA 1.427 57.960 56.400 0.222 0.000 0.836 58 E CB 0.068 29.861 29.700 0.156 0.000 0.763 58 E HN 0.231 nan 8.360 nan 0.000 0.491 59 S N -2.047 113.834 115.700 0.301 0.000 2.587 59 S HA 0.230 4.693 4.470 -0.011 0.000 0.269 59 S C 0.408 175.003 174.600 -0.007 0.000 1.154 59 S CA -0.449 57.852 58.200 0.169 0.000 0.824 59 S CB 1.126 64.375 63.200 0.081 0.000 1.118 59 S HN 0.073 nan 8.310 nan 0.000 0.462 60 E N 0.554 120.516 120.200 -0.396 0.000 2.118 60 E HA -0.212 4.131 4.350 -0.011 0.000 0.195 60 E C 0.741 177.070 176.600 -0.450 0.000 0.992 60 E CA 1.860 57.649 56.400 -1.018 0.000 0.804 60 E CB -0.206 28.882 29.700 -1.019 0.000 0.741 60 E HN 0.664 nan 8.360 nan 0.000 0.458 61 D N -0.037 120.224 120.400 -0.232 0.000 2.133 61 D HA -0.146 4.488 4.640 -0.011 0.000 0.195 61 D C 2.072 178.304 176.300 -0.113 0.000 0.997 61 D CA 1.243 55.158 54.000 -0.141 0.000 0.840 61 D CB -0.311 40.449 40.800 -0.068 0.000 0.947 61 D HN 0.095 nan 8.370 nan 0.000 0.452 62 S N 0.207 115.889 115.700 -0.030 0.000 2.356 62 S HA -0.158 4.306 4.470 -0.011 0.000 0.223 62 S C 1.709 176.192 174.600 -0.196 0.000 1.032 62 S CA 0.624 58.874 58.200 0.083 0.000 1.005 62 S CB -0.415 63.015 63.200 0.384 0.000 0.867 62 S HN 0.301 nan 8.310 nan 0.000 0.449 63 F N 3.552 123.036 119.950 -0.777 0.000 2.102 63 F HA -0.134 4.386 4.527 -0.011 0.000 0.298 63 F C 1.893 177.387 175.800 -0.510 0.000 1.105 63 F CA 1.373 58.602 58.000 -1.285 0.000 1.239 63 F CB -0.709 37.624 39.000 -1.112 0.000 0.991 63 F HN 0.096 nan 8.300 nan 0.000 0.474 64 N N 1.090 119.436 118.700 -0.590 0.000 2.104 64 N HA -0.207 4.527 4.740 -0.011 0.000 0.190 64 N C 1.478 176.743 175.510 -0.409 0.000 1.024 64 N CA 1.437 54.156 53.050 -0.551 0.000 0.853 64 N CB -0.839 37.456 38.487 -0.320 0.000 1.008 64 N HN 0.363 nan 8.380 nan 0.000 0.424 65 N N 0.079 118.634 118.700 -0.241 0.000 2.104 65 N HA -0.175 4.559 4.740 -0.011 0.000 0.190 65 N C 1.533 177.016 175.510 -0.045 0.000 1.024 65 N CA 0.711 53.698 53.050 -0.104 0.000 0.853 65 N CB -0.533 37.957 38.487 0.004 0.000 1.008 65 N HN 0.440 nan 8.380 nan 0.000 0.424 66 W N 1.898 123.059 121.300 -0.231 0.000 2.381 66 W HA 0.080 4.735 4.660 -0.009 0.000 0.301 66 W C 1.897 178.274 176.519 -0.237 0.000 1.205 66 W CA 0.657 57.950 57.345 -0.087 0.000 1.285 66 W CB -0.551 28.997 29.460 0.146 0.000 1.133 66 W HN -0.044 nan 8.180 nan 0.000 0.521 67 L N 1.093 121.859 121.223 -0.761 0.000 2.129 67 L HA -0.271 4.063 4.340 -0.011 0.000 0.212 67 L C 1.468 177.797 176.870 -0.901 0.000 1.087 67 L CA 1.424 55.520 54.840 -1.240 0.000 0.757 67 L CB -0.857 40.539 42.059 -1.104 0.000 0.896 67 L HN 0.031 nan 8.230 nan 0.000 0.434 68 N N -0.417 117.972 118.700 -0.519 0.000 2.336 68 N HA -0.005 4.728 4.740 -0.011 0.000 0.189 68 N C 0.599 175.991 175.510 -0.195 0.000 1.113 68 N CA 0.202 53.061 53.050 -0.318 0.000 0.858 68 N CB 0.142 38.491 38.487 -0.229 0.000 0.970 68 N HN 0.287 nan 8.380 nan 0.000 0.471 69 S N -0.490 115.101 115.700 -0.182 0.000 2.632 69 S HA 0.254 4.718 4.470 -0.011 0.000 0.271 69 S C 0.745 175.345 174.600 -0.002 0.000 1.260 69 S CA -0.639 57.539 58.200 -0.037 0.000 1.010 69 S CB 1.800 65.048 63.200 0.080 0.000 0.965 69 S HN -0.047 nan 8.310 nan 0.000 0.534 70 D N 0.762 121.183 120.400 0.034 0.000 2.178 70 D HA -0.094 4.540 4.640 -0.011 0.000 0.202 70 D C 2.114 178.459 176.300 0.076 0.000 0.974 70 D CA 1.473 55.499 54.000 0.044 0.000 0.841 70 D CB -0.421 40.399 40.800 0.035 0.000 0.953 70 D HN 0.548 nan 8.370 nan 0.000 0.478 71 V N -0.592 119.395 119.914 0.121 0.000 2.515 71 V HA -0.195 3.919 4.120 -0.011 0.000 0.250 71 V C 2.241 178.452 176.094 0.196 0.000 1.058 71 V CA 1.070 63.471 62.300 0.168 0.000 1.064 71 V CB -1.210 30.754 31.823 0.236 0.000 0.675 71 V HN -0.001 nan 8.190 nan 0.000 0.461 72 F N 1.781 121.698 119.950 -0.056 0.000 2.102 72 F HA -0.094 4.427 4.527 -0.010 0.000 0.298 72 F C 2.426 178.216 175.800 -0.017 0.000 1.105 72 F CA 2.310 60.160 58.000 -0.250 0.000 1.239 72 F CB -0.206 38.268 39.000 -0.877 0.000 0.991 72 F HN 0.031 nan 8.300 nan 0.000 0.474 73 K N -0.118 120.370 120.400 0.146 0.000 2.057 73 K HA -0.242 4.071 4.320 -0.011 0.000 0.207 73 K C 2.022 178.622 176.600 0.001 0.000 1.049 73 K CA 1.746 58.081 56.287 0.081 0.000 0.931 73 K CB -0.329 32.216 32.500 0.076 0.000 0.714 73 K HN 0.213 nan 8.250 nan 0.000 0.440 74 E N 0.999 121.201 120.200 0.003 0.000 2.077 74 E HA -0.157 4.187 4.350 -0.011 0.000 0.193 74 E C 1.757 178.311 176.600 -0.078 0.000 0.989 74 E CA 1.539 57.926 56.400 -0.021 0.000 0.800 74 E CB -0.185 29.516 29.700 0.002 0.000 0.746 74 E HN 0.294 nan 8.360 nan 0.000 0.452 75 A N -0.536 122.215 122.820 -0.115 0.000 1.972 75 A HA -0.171 4.143 4.320 -0.011 0.000 0.219 75 A C 1.452 178.762 177.584 -0.456 0.000 1.169 75 A CA 1.875 53.754 52.037 -0.264 0.000 0.635 75 A CB -0.702 18.148 19.000 -0.250 0.000 0.810 75 A HN 0.440 nan 8.150 nan 0.000 0.446 76 H N -0.780 118.123 119.070 -0.278 0.000 2.549 76 H HA 0.113 4.663 4.556 -0.010 0.000 0.279 76 H C 1.808 177.046 175.328 -0.151 0.000 1.018 76 H CA 0.631 56.522 56.048 -0.262 0.000 1.175 76 H CB 0.289 29.800 29.762 -0.418 0.000 1.485 76 H HN 0.733 nan 8.280 nan 0.000 0.543 77 K N 0.530 120.901 120.400 -0.048 0.000 2.097 77 K HA -0.109 4.205 4.320 -0.011 0.000 0.206 77 K C 0.623 177.206 176.600 -0.027 0.000 1.049 77 K CA 1.911 58.182 56.287 -0.025 0.000 0.933 77 K CB -0.078 32.405 32.500 -0.029 0.000 0.717 77 K HN 0.232 nan 8.250 nan 0.000 0.442 78 N N 0.713 119.382 118.700 -0.050 0.000 2.235 78 N HA 0.106 4.840 4.740 -0.011 0.000 0.209 78 N C -1.151 174.334 175.510 -0.041 0.000 1.122 78 N CA -0.456 52.568 53.050 -0.044 0.000 0.845 78 N CB 1.064 39.519 38.487 -0.054 0.000 1.004 78 N HN -0.088 nan 8.380 nan 0.000 0.499 79 V N 2.045 121.941 119.914 -0.030 0.000 2.488 79 V HA 0.253 4.367 4.120 -0.011 0.000 0.277 79 V C 0.255 176.360 176.094 0.018 0.000 1.046 79 V CA -0.129 62.168 62.300 -0.005 0.000 0.986 79 V CB 0.701 32.547 31.823 0.039 0.000 0.989 79 V HN 0.225 nan 8.190 nan 0.000 0.475 80 R N 4.414 124.925 120.500 0.017 0.000 2.686 80 R HA 0.605 4.938 4.340 -0.011 0.000 0.286 80 R C -0.886 175.434 176.300 0.033 0.000 0.969 80 R CA -0.805 55.308 56.100 0.022 0.000 0.898 80 R CB 2.083 32.390 30.300 0.012 0.000 1.183 80 R HN 0.560 nan 8.270 nan 0.000 0.456 81 L N 2.041 123.286 121.223 0.035 0.000 2.399 81 L HA 0.281 4.614 4.340 -0.011 0.000 0.266 81 L C 1.972 178.860 176.870 0.029 0.000 1.114 81 L CA -0.244 54.619 54.840 0.039 0.000 0.804 81 L CB 0.842 42.925 42.059 0.040 0.000 1.146 81 L HN 0.566 nan 8.230 nan 0.000 0.451 82 K N 0.674 121.093 120.400 0.030 0.000 2.152 82 K HA -0.182 4.131 4.320 -0.011 0.000 0.206 82 K C 1.897 178.509 176.600 0.020 0.000 1.048 82 K CA 1.823 58.124 56.287 0.024 0.000 0.933 82 K CB 0.087 32.602 32.500 0.025 0.000 0.721 82 K HN 0.804 nan 8.250 nan 0.000 0.447 83 S N 0.433 116.146 115.700 0.022 0.000 2.447 83 S HA -0.077 4.387 4.470 -0.011 0.000 0.233 83 S C 0.233 174.842 174.600 0.015 0.000 1.006 83 S CA 0.342 58.553 58.200 0.018 0.000 0.957 83 S CB -0.272 62.940 63.200 0.019 0.000 0.773 83 S HN 0.197 nan 8.310 nan 0.000 0.507 84 D N 2.734 123.143 120.400 0.016 0.000 2.423 84 D HA 0.114 4.748 4.640 -0.011 0.000 0.238 84 D C 0.641 176.947 176.300 0.010 0.000 1.142 84 D CA -0.079 53.928 54.000 0.013 0.000 0.884 84 D CB 0.361 41.169 40.800 0.013 0.000 1.199 84 D HN 0.066 nan 8.370 nan 0.000 0.438 85 D N 0.557 120.961 120.400 0.007 0.000 2.158 85 D HA -0.173 4.461 4.640 -0.011 0.000 0.197 85 D C 0.908 177.211 176.300 0.005 0.000 0.995 85 D CA 1.268 55.272 54.000 0.005 0.000 0.846 85 D CB -0.022 40.780 40.800 0.004 0.000 0.941 85 D HN 0.535 nan 8.370 nan 0.000 0.456 86 D N -1.447 118.955 120.400 0.005 0.000 2.424 86 D HA 0.137 4.771 4.640 -0.011 0.000 0.220 86 D C 1.496 177.799 176.300 0.005 0.000 1.150 86 D CA -0.044 53.958 54.000 0.003 0.000 0.831 86 D CB -0.343 40.458 40.800 0.001 0.000 0.981 86 D HN 0.137 nan 8.370 nan 0.000 0.500 87 G N 0.951 109.755 108.800 0.008 0.000 3.088 87 G HA2 -0.133 3.820 3.960 -0.011 0.000 0.217 87 G HA3 -0.133 3.820 3.960 -0.011 0.000 0.217 87 G C 1.364 176.271 174.900 0.011 0.000 1.159 87 G CA -0.053 45.053 45.100 0.010 0.000 0.760 87 G HN 0.250 nan 8.290 nan 0.000 0.550 88 Q N 0.434 120.239 119.800 0.009 0.000 2.156 88 Q HA -0.248 4.085 4.340 -0.011 0.000 0.211 88 Q C 1.553 177.559 176.000 0.010 0.000 0.995 88 Q CA 1.320 57.129 55.803 0.010 0.000 0.877 88 Q CB -0.483 28.260 28.738 0.008 0.000 0.920 88 Q HN 0.365 nan 8.270 nan 0.000 0.416 89 Q N 0.722 120.527 119.800 0.008 0.000 2.435 89 Q HA 0.148 4.481 4.340 -0.011 0.000 0.207 89 Q C 0.628 176.634 176.000 0.010 0.000 0.956 89 Q CA 0.417 56.224 55.803 0.008 0.000 0.917 89 Q CB 0.111 28.852 28.738 0.004 0.000 0.997 89 Q HN 0.326 nan 8.270 nan 0.000 0.497 90 S N 2.491 118.198 115.700 0.012 0.000 2.549 90 S HA 0.118 4.581 4.470 -0.011 0.000 0.279 90 S C -1.683 172.931 174.600 0.023 0.000 1.321 90 S CA -1.178 57.032 58.200 0.017 0.000 1.054 90 S CB 0.832 64.044 63.200 0.021 0.000 0.899 90 S HN 0.023 nan 8.310 nan 0.000 0.497 91 P HA 0.212 nan 4.420 nan 0.000 0.255 91 P C -0.174 177.152 177.300 0.044 0.000 1.248 91 P CA 0.159 63.279 63.100 0.033 0.000 0.807 91 P CB -0.097 31.622 31.700 0.032 0.000 1.150 92 I N 0.793 121.392 120.570 0.050 0.000 2.322 92 I HA 0.102 4.266 4.170 -0.011 0.000 0.292 92 I C 1.773 177.924 176.117 0.057 0.000 1.060 92 I CA -0.417 60.922 61.300 0.065 0.000 1.309 92 I CB 0.962 39.010 38.000 0.080 0.000 1.415 92 I HN -0.198 nan 8.210 nan 0.000 0.492 93 L N 4.723 125.981 121.223 0.058 0.000 2.145 93 L HA 0.073 4.407 4.340 -0.011 0.000 0.201 93 L C 0.941 177.844 176.870 0.055 0.000 1.075 93 L CA 0.636 55.507 54.840 0.051 0.000 0.773 93 L CB -0.260 41.827 42.059 0.047 0.000 0.936 93 L HN 0.802 nan 8.230 nan 0.000 0.451 94 S N -0.902 114.839 115.700 0.068 0.000 2.611 94 S HA 0.421 4.885 4.470 -0.011 0.000 0.268 94 S C -1.432 173.225 174.600 0.095 0.000 1.156 94 S CA -1.069 57.174 58.200 0.072 0.000 0.817 94 S CB 1.992 65.229 63.200 0.063 0.000 1.122 94 S HN 0.265 nan 8.310 nan 0.000 0.466 95 N N 0.299 119.058 118.700 0.098 0.000 2.321 95 N HA 0.579 5.312 4.740 -0.011 0.000 0.290 95 N C -1.632 173.941 175.510 0.105 0.000 1.212 95 N CA -0.714 52.412 53.050 0.126 0.000 0.767 95 N CB 2.246 40.822 38.487 0.147 0.000 1.494 95 N HN 0.840 nan 8.380 nan 0.000 0.479 96 K N 1.012 121.493 120.400 0.135 0.000 2.513 96 K HA 0.384 4.698 4.320 -0.011 0.000 0.251 96 K C -1.635 174.992 176.600 0.044 0.000 0.939 96 K CA -0.679 55.632 56.287 0.041 0.000 0.793 96 K CB 2.004 34.529 32.500 0.042 0.000 1.241 96 K HN 0.388 nan 8.250 nan 0.000 0.431 97 V N 5.051 124.906 119.914 -0.100 0.000 2.465 97 V HA 0.472 4.586 4.120 -0.011 0.000 0.279 97 V C -0.660 175.242 176.094 -0.320 0.000 1.045 97 V CA -0.324 61.964 62.300 -0.021 0.000 0.938 97 V CB 0.537 32.404 31.823 0.073 0.000 0.986 97 V HN 0.569 nan 8.190 nan 0.000 0.467 98 F N 3.246 123.200 119.950 0.007 0.000 2.532 98 F HA 0.650 5.171 4.527 -0.010 0.000 0.321 98 F C 0.281 175.890 175.800 -0.320 0.000 1.089 98 F CA -0.784 57.115 58.000 -0.167 0.000 0.926 98 F CB 2.044 40.967 39.000 -0.128 0.000 1.168 98 F HN 0.274 nan 8.300 nan 0.000 0.459 99 K N 2.477 122.649 120.400 -0.380 0.000 2.371 99 K HA 0.649 4.963 4.320 -0.011 0.000 0.251 99 K C -1.904 174.323 176.600 -0.622 0.000 0.934 99 K CA -0.971 55.090 56.287 -0.377 0.000 0.798 99 K CB 2.481 35.000 32.500 0.032 0.000 1.204 99 K HN 0.512 nan 8.250 nan 0.000 0.427 100 Y N 0.085 120.202 120.300 -0.304 0.000 2.504 100 Y HA 0.212 4.756 4.550 -0.009 0.000 0.344 100 Y C -0.736 175.092 175.900 -0.120 0.000 1.023 100 Y CA -1.205 56.801 58.100 -0.156 0.000 1.020 100 Y CB 1.798 40.165 38.460 -0.154 0.000 1.282 100 Y HN 0.476 nan 8.280 nan 0.000 0.454 101 D N 2.869 123.404 120.400 0.225 0.000 2.295 101 D HA 0.335 4.968 4.640 -0.011 0.000 0.248 101 D C -0.316 176.100 176.300 0.193 0.000 1.154 101 D CA -0.021 54.137 54.000 0.262 0.000 0.857 101 D CB 1.129 42.101 40.800 0.286 0.000 1.117 101 D HN 0.398 nan 8.370 nan 0.000 0.468 102 I N 2.299 122.954 120.570 0.143 0.000 2.329 102 I HA 0.141 4.304 4.170 -0.011 0.000 0.295 102 I C 1.663 177.733 176.117 -0.078 0.000 1.109 102 I CA -0.112 61.207 61.300 0.033 0.000 1.297 102 I CB 1.090 39.087 38.000 -0.005 0.000 1.433 102 I HN 0.484 nan 8.210 nan 0.000 0.509 103 G N 5.967 114.745 108.800 -0.037 0.000 2.551 103 G HA2 -0.124 3.829 3.960 -0.011 0.000 0.216 103 G HA3 -0.124 3.829 3.960 -0.011 0.000 0.216 103 G C 0.020 174.875 174.900 -0.075 0.000 1.137 103 G CA 0.490 45.520 45.100 -0.118 0.000 0.798 103 G HN 0.525 nan 8.290 nan 0.000 0.536 104 Y N -0.325 119.903 120.300 -0.120 0.000 2.521 104 Y HA 0.545 5.089 4.550 -0.010 0.000 0.332 104 Y C -1.661 174.263 175.900 0.040 0.000 1.121 104 Y CA -1.538 56.532 58.100 -0.051 0.000 1.037 104 Y CB 1.400 39.841 38.460 -0.031 0.000 1.330 104 Y HN 0.117 nan 8.280 nan 0.000 0.452 105 H N 5.460 124.007 119.070 -0.870 0.000 2.771 105 H HA 0.397 4.946 4.556 -0.012 0.000 0.361 105 H C -2.334 172.511 175.328 -0.805 0.000 1.108 105 H CA -0.509 55.159 56.048 -0.633 0.000 1.201 105 H CB 2.059 31.628 29.762 -0.322 0.000 1.681 105 H HN 0.801 nan 8.280 nan 0.000 0.534 106 Y N 3.691 123.255 120.300 -1.226 0.000 2.457 106 Y HA 0.308 4.851 4.550 -0.010 0.000 0.343 106 Y C -1.430 174.026 175.900 -0.740 0.000 0.994 106 Y CA -0.539 57.091 58.100 -0.784 0.000 1.031 106 Y CB 1.956 40.267 38.460 -0.248 0.000 1.246 106 Y HN 0.695 nan 8.280 nan 0.000 0.449 107 Q N 5.444 124.507 119.800 -1.229 0.000 2.356 107 Q HA 0.357 4.691 4.340 -0.011 0.000 0.270 107 Q C -1.108 174.269 176.000 -1.038 0.000 1.058 107 Q CA -0.996 54.312 55.803 -0.824 0.000 0.802 107 Q CB 1.961 30.485 28.738 -0.356 0.000 1.303 107 Q HN 0.798 nan 8.270 nan 0.000 0.444 108 K N 0.000 120.081 120.400 -0.532 0.000 2.780 108 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 108 K CA 0.000 56.140 56.287 -0.244 0.000 0.838 108 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543