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 3knk_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 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.367 55.300 0.113 0.000 0.988 1 M CB 0.000 32.660 32.600 0.100 0.000 1.302 2 F N 0.983 120.939 119.950 0.011 0.000 2.444 2 F HA 0.738 5.265 4.527 0.000 0.000 0.263 2 F C 0.728 176.539 175.800 0.018 0.000 0.912 2 F CA 1.433 59.441 58.000 0.013 0.000 1.122 2 F CB -0.286 38.721 39.000 0.011 0.000 1.246 2 F HN 0.805 nan 8.300 nan 0.000 0.752 3 A N 0.942 123.823 122.820 0.101 0.000 3.424 3 A HA -0.059 4.261 4.320 -0.000 0.000 0.648 3 A C -0.682 176.799 177.584 -0.172 0.000 0.793 3 A CA 0.861 52.891 52.037 -0.012 0.000 0.762 3 A CB -1.753 17.245 19.000 -0.003 0.000 3.582 3 A HN 0.572 nan 8.150 nan 0.000 0.543 4 I N 0.483 121.017 120.570 -0.060 0.000 2.599 4 I HA 0.475 4.645 4.170 -0.000 0.000 0.285 4 I C -0.312 175.802 176.117 -0.004 0.000 1.168 4 I CA -0.576 60.687 61.300 -0.062 0.000 1.060 4 I CB 1.738 39.715 38.000 -0.039 0.000 1.249 4 I HN 1.041 nan 8.210 nan 0.000 0.442 5 V N 6.248 126.178 119.914 0.026 0.000 2.495 5 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 5 V C -0.516 175.614 176.094 0.059 0.000 1.031 5 V CA -0.413 61.920 62.300 0.054 0.000 0.871 5 V CB 1.978 33.848 31.823 0.078 0.000 0.988 5 V HN 0.769 nan 8.190 nan 0.000 0.432 6 K N 4.325 124.743 120.400 0.029 0.000 2.267 6 K HA 0.552 4.872 4.320 -0.000 0.000 0.282 6 K C -0.813 175.817 176.600 0.051 0.000 1.078 6 K CA -0.051 56.236 56.287 -0.000 0.000 0.903 6 K CB 0.902 33.394 32.500 -0.014 0.000 1.111 6 K HN 0.919 nan 8.250 nan 0.000 0.475 7 T N 1.862 116.474 114.554 0.097 0.000 3.193 7 T HA 0.467 4.817 4.350 -0.000 0.000 0.332 7 T C 0.178 174.986 174.700 0.179 0.000 1.208 7 T CA 0.517 62.702 62.100 0.142 0.000 1.080 7 T CB 1.044 70.015 68.868 0.172 0.000 1.180 7 T HN 0.784 nan 8.240 nan 0.000 0.469 8 G N 2.157 111.024 108.800 0.112 0.000 2.176 8 G HA2 0.157 4.117 3.960 -0.000 0.000 0.232 8 G HA3 0.157 4.117 3.960 -0.000 0.000 0.232 8 G C 1.241 176.175 174.900 0.057 0.000 0.986 8 G CA 0.803 45.967 45.100 0.107 0.000 0.643 8 G HN 2.252 nan 8.290 nan 0.000 0.522 9 G N -1.276 107.541 108.800 0.028 0.000 2.157 9 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.248 9 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.248 9 G C 0.135 175.011 174.900 -0.039 0.000 0.979 9 G CA 1.327 46.426 45.100 -0.001 0.000 0.650 9 G HN 1.117 nan 8.290 nan 0.000 0.529 10 K N -0.598 119.757 120.400 -0.075 0.000 2.433 10 K HA 0.725 5.045 4.320 -0.000 0.000 0.252 10 K C -0.152 176.212 176.600 -0.394 0.000 1.015 10 K CA -0.806 55.346 56.287 -0.225 0.000 0.860 10 K CB 1.512 33.853 32.500 -0.264 0.000 1.359 10 K HN 0.242 nan 8.250 nan 0.000 0.452 11 Q N 0.586 120.043 119.800 -0.571 0.000 2.399 11 Q HA 0.513 4.853 4.340 -0.000 0.000 0.276 11 Q C -1.460 174.035 176.000 -0.842 0.000 1.098 11 Q CA -1.007 54.475 55.803 -0.534 0.000 0.827 11 Q CB 2.108 30.704 28.738 -0.237 0.000 1.386 11 Q HN 0.435 nan 8.270 nan 0.000 0.443 12 Y N -0.328 119.946 120.300 -0.043 0.000 2.361 12 Y HA 0.294 4.844 4.550 -0.000 0.000 0.328 12 Y C -0.532 175.309 175.900 -0.099 0.000 1.044 12 Y CA -0.977 57.086 58.100 -0.061 0.000 1.085 12 Y CB 1.459 39.887 38.460 -0.052 0.000 1.194 12 Y HN 0.513 nan 8.280 nan 0.000 0.438 13 R N 3.482 123.971 120.500 -0.018 0.000 2.351 13 R HA 0.517 4.857 4.340 -0.000 0.000 0.318 13 R C -0.696 175.517 176.300 -0.145 0.000 1.055 13 R CA -0.223 55.773 56.100 -0.174 0.000 0.968 13 R CB 0.219 30.377 30.300 -0.237 0.000 0.974 13 R HN 0.634 nan 8.270 nan 0.000 0.439 14 V N -0.004 119.807 119.914 -0.172 0.000 3.182 14 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 14 V C -0.451 175.572 176.094 -0.119 0.000 1.221 14 V CA -0.756 61.479 62.300 -0.109 0.000 1.060 14 V CB 1.946 33.738 31.823 -0.051 0.000 1.164 14 V HN 0.911 nan 8.190 nan 0.000 0.466 15 E N -0.442 119.720 120.200 -0.062 0.000 2.459 15 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 15 E C -2.375 174.215 176.600 -0.015 0.000 0.987 15 E CA -1.803 54.578 56.400 -0.031 0.000 0.828 15 E CB 2.465 32.153 29.700 -0.020 0.000 1.428 15 E HN 0.526 nan 8.360 nan 0.000 0.457 16 P HA -0.137 nan 4.420 nan 0.000 0.202 16 P C -0.018 177.277 177.300 -0.008 0.000 1.121 16 P CA 1.116 64.216 63.100 0.000 0.000 0.939 16 P CB -0.009 31.695 31.700 0.007 0.000 0.761 17 G N -1.031 107.764 108.800 -0.009 0.000 2.468 17 G HA2 0.543 4.503 3.960 -0.000 0.000 0.315 17 G HA3 0.543 4.503 3.960 -0.000 0.000 0.315 17 G C -0.402 174.486 174.900 -0.020 0.000 1.203 17 G CA -0.241 44.850 45.100 -0.014 0.000 0.962 17 G HN 0.200 nan 8.290 nan 0.000 0.476 18 L N 0.659 121.865 121.223 -0.029 0.000 1.802 18 L HA 0.661 5.001 4.340 -0.000 0.000 0.127 18 L C -0.424 176.414 176.870 -0.053 0.000 1.708 18 L CA -0.275 54.543 54.840 -0.037 0.000 1.017 18 L CB -1.118 40.920 42.059 -0.036 0.000 1.742 18 L HN 0.861 nan 8.230 nan 0.000 0.413 19 K N -0.015 120.344 120.400 -0.069 0.000 7.082 19 K HA -0.032 4.288 4.320 -0.000 0.000 0.594 19 K C -1.135 175.387 176.600 -0.129 0.000 2.575 19 K CA 1.123 57.346 56.287 -0.106 0.000 2.012 19 K CB -0.730 31.712 32.500 -0.098 0.000 2.349 19 K HN 0.596 nan 8.250 nan 0.000 0.193 20 L N 2.401 123.505 121.223 -0.199 0.000 2.849 20 L HA 0.675 5.015 4.340 -0.000 0.000 0.230 20 L C 0.336 177.054 176.870 -0.254 0.000 1.589 20 L CA -0.273 54.436 54.840 -0.219 0.000 1.664 20 L CB 0.226 42.148 42.059 -0.229 0.000 2.392 20 L HN 0.705 nan 8.230 nan 0.000 0.586 21 R N -0.461 119.858 120.500 -0.302 0.000 2.598 21 R HA 0.658 4.998 4.340 -0.000 0.000 0.279 21 R C -1.011 175.151 176.300 -0.230 0.000 0.984 21 R CA -0.533 55.419 56.100 -0.246 0.000 0.999 21 R CB 1.250 31.231 30.300 -0.531 0.000 1.114 21 R HN 0.361 nan 8.270 nan 0.000 0.493 22 V N -1.709 118.158 119.914 -0.079 0.000 3.076 22 V HA 0.357 4.477 4.120 -0.000 0.000 0.374 22 V C -1.057 175.093 176.094 0.093 0.000 1.303 22 V CA -0.996 61.283 62.300 -0.036 0.000 1.602 22 V CB -0.007 31.715 31.823 -0.169 0.000 1.167 22 V HN 0.728 nan 8.190 nan 0.000 0.596 23 E N 0.477 120.755 120.200 0.131 0.000 7.535 23 E HA -0.155 4.195 4.350 -0.000 0.000 0.448 23 E C -0.120 176.531 176.600 0.084 0.000 0.360 23 E CA 0.348 56.818 56.400 0.117 0.000 0.661 23 E CB 0.069 29.830 29.700 0.102 0.000 0.961 23 E HN 0.689 nan 8.360 nan 0.000 0.270 24 K N 2.458 122.884 120.400 0.044 0.000 2.325 24 K HA -0.088 4.232 4.320 -0.000 0.000 0.258 24 K C 0.405 176.974 176.600 -0.053 0.000 1.250 24 K CA 0.670 56.925 56.287 -0.054 0.000 1.260 24 K CB -0.302 32.139 32.500 -0.098 0.000 0.785 24 K HN 0.273 nan 8.250 nan 0.000 0.501 25 L N 2.491 123.693 121.223 -0.036 0.000 2.307 25 L HA 0.106 4.446 4.340 -0.000 0.000 0.282 25 L C 1.095 177.929 176.870 -0.060 0.000 1.051 25 L CA -0.412 54.429 54.840 0.002 0.000 0.804 25 L CB 1.073 43.175 42.059 0.072 0.000 1.197 25 L HN 0.402 nan 8.230 nan 0.000 0.431 26 D N 2.486 122.863 120.400 -0.039 0.000 2.538 26 D HA 0.163 4.803 4.640 -0.000 0.000 0.234 26 D C 0.076 176.380 176.300 0.006 0.000 1.191 26 D CA -0.086 53.885 54.000 -0.049 0.000 0.828 26 D CB 0.242 41.019 40.800 -0.040 0.000 0.981 26 D HN 0.468 nan 8.370 nan 0.000 0.490 27 A N 0.941 123.794 122.820 0.054 0.000 2.252 27 A HA 0.336 4.656 4.320 -0.000 0.000 0.309 27 A C 0.350 177.999 177.584 0.107 0.000 1.285 27 A CA -0.575 51.502 52.037 0.067 0.000 0.900 27 A CB 0.246 19.285 19.000 0.065 0.000 1.157 27 A HN 0.253 nan 8.150 nan 0.000 0.536 28 E N 3.589 123.833 120.200 0.074 0.000 2.739 28 E HA -0.070 4.280 4.350 -0.000 0.000 0.278 28 E C -1.586 175.063 176.600 0.082 0.000 0.978 28 E CA -0.223 56.224 56.400 0.078 0.000 0.978 28 E CB -0.242 29.482 29.700 0.040 0.000 0.982 28 E HN 0.542 nan 8.360 nan 0.000 0.469 29 P HA -0.256 nan 4.420 nan 0.000 0.235 29 P C 0.267 177.542 177.300 -0.043 0.000 1.018 29 P CA 1.429 64.519 63.100 -0.017 0.000 1.049 29 P CB -0.104 31.586 31.700 -0.017 0.000 0.657 30 G N -0.702 108.070 108.800 -0.046 0.000 2.624 30 G HA2 0.353 4.313 3.960 -0.000 0.000 0.292 30 G HA3 0.353 4.313 3.960 -0.000 0.000 0.292 30 G C -0.099 174.790 174.900 -0.018 0.000 0.777 30 G CA 0.588 45.664 45.100 -0.039 0.000 1.883 30 G HN 0.560 nan 8.290 nan 0.000 0.505 31 A N 1.964 124.776 122.820 -0.012 0.000 2.548 31 A HA 0.935 5.255 4.320 -0.000 0.000 0.282 31 A C -0.243 177.341 177.584 0.000 0.000 1.288 31 A CA -0.615 51.421 52.037 -0.000 0.000 0.748 31 A CB 1.448 20.454 19.000 0.011 0.000 1.339 31 A HN 0.378 nan 8.150 nan 0.000 0.475 32 T N 0.943 115.501 114.554 0.006 0.000 2.906 32 T HA 0.547 4.897 4.350 -0.000 0.000 0.302 32 T C -0.644 174.063 174.700 0.012 0.000 1.002 32 T CA -0.232 61.872 62.100 0.006 0.000 0.988 32 T CB 0.528 69.399 68.868 0.004 0.000 0.972 32 T HN 1.086 nan 8.240 nan 0.000 0.447 33 V N 2.024 121.947 119.914 0.016 0.000 2.837 33 V HA 0.672 4.792 4.120 -0.000 0.000 0.310 33 V C 0.171 176.275 176.094 0.017 0.000 1.059 33 V CA -0.970 61.342 62.300 0.020 0.000 1.004 33 V CB 1.716 33.556 31.823 0.028 0.000 1.045 33 V HN 0.876 nan 8.190 nan 0.000 0.465 34 E N 2.707 122.918 120.200 0.018 0.000 2.183 34 E HA 0.303 4.653 4.350 -0.000 0.000 0.250 34 E C -0.884 175.729 176.600 0.022 0.000 0.901 34 E CA -0.811 55.600 56.400 0.018 0.000 0.741 34 E CB 1.116 30.825 29.700 0.016 0.000 1.182 34 E HN 0.676 nan 8.360 nan 0.000 0.425 35 L N 7.096 128.334 121.223 0.025 0.000 2.838 35 L HA -0.022 4.318 4.340 -0.000 0.000 0.287 35 L C -1.252 175.635 176.870 0.028 0.000 1.124 35 L CA -0.206 54.653 54.840 0.031 0.000 1.091 35 L CB -0.312 41.769 42.059 0.037 0.000 1.448 35 L HN 0.615 nan 8.230 nan 0.000 0.455 36 P HA -0.150 nan 4.420 nan 0.000 0.221 36 P C 0.575 177.889 177.300 0.023 0.000 1.141 36 P CA 0.901 64.015 63.100 0.022 0.000 0.794 36 P CB -0.108 31.605 31.700 0.021 0.000 0.764 37 V N -2.318 117.612 119.914 0.027 0.000 2.785 37 V HA 0.557 4.677 4.120 -0.000 0.000 0.300 37 V C -0.033 176.078 176.094 0.029 0.000 1.062 37 V CA -0.795 61.521 62.300 0.027 0.000 1.029 37 V CB 1.327 33.168 31.823 0.030 0.000 1.024 37 V HN -0.042 nan 8.190 nan 0.000 0.477 38 L N 4.036 125.276 121.223 0.027 0.000 3.586 38 L HA 0.353 4.693 4.340 -0.000 0.000 0.267 38 L C -2.049 174.842 176.870 0.035 0.000 0.980 38 L CA -0.391 54.468 54.840 0.031 0.000 1.199 38 L CB 1.782 43.860 42.059 0.032 0.000 1.946 38 L HN 0.628 nan 8.230 nan 0.000 0.595 39 L N 5.524 126.772 121.223 0.040 0.000 2.401 39 L HA 0.615 4.955 4.340 -0.000 0.000 0.266 39 L C -0.300 176.622 176.870 0.087 0.000 0.991 39 L CA -1.000 53.871 54.840 0.050 0.000 0.818 39 L CB 1.761 43.843 42.059 0.038 0.000 1.321 39 L HN 0.504 nan 8.230 nan 0.000 0.413 40 L N 1.656 122.938 121.223 0.098 0.000 3.010 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.571 40 L C 0.797 177.806 176.870 0.231 0.000 1.001 40 L CA 0.891 55.823 54.840 0.154 0.000 1.301 40 L CB -1.481 40.709 42.059 0.218 0.000 1.494 40 L HN 1.053 nan 8.230 nan 0.000 0.722 41 G N 2.404 111.302 108.800 0.163 0.000 2.510 41 G HA2 0.538 4.498 3.960 -0.000 0.000 0.280 41 G HA3 0.538 4.498 3.960 -0.000 0.000 0.280 41 G C 1.024 176.049 174.900 0.209 0.000 1.386 41 G CA 0.083 45.290 45.100 0.177 0.000 1.047 41 G HN 0.768 nan 8.290 nan 0.000 0.527 42 G N -0.765 108.136 108.800 0.167 0.000 2.394 42 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.214 42 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.214 42 G C 0.849 175.694 174.900 -0.092 0.000 1.176 42 G CA 0.549 45.705 45.100 0.094 0.000 0.786 42 G HN 0.460 nan 8.290 nan 0.000 0.533 43 E N 0.932 121.105 120.200 -0.045 0.000 2.336 43 E HA 0.236 4.586 4.350 -0.000 0.000 0.214 43 E C -0.353 176.207 176.600 -0.066 0.000 1.144 43 E CA -0.298 56.064 56.400 -0.063 0.000 1.294 43 E CB -0.167 29.515 29.700 -0.029 0.000 1.263 43 E HN 0.456 nan 8.360 nan 0.000 0.439 44 K N -0.585 119.758 120.400 -0.095 0.000 4.132 44 K HA -0.096 4.224 4.320 -0.000 0.000 0.335 44 K C 0.260 176.844 176.600 -0.026 0.000 1.113 44 K CA 0.475 56.720 56.287 -0.070 0.000 0.999 44 K CB -1.963 30.499 32.500 -0.062 0.000 1.483 44 K HN 0.114 nan 8.250 nan 0.000 0.434 45 T N -0.455 114.097 114.554 -0.003 0.000 3.023 45 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 45 T C 1.128 175.840 174.700 0.020 0.000 1.050 45 T CA 0.469 62.578 62.100 0.016 0.000 1.088 45 T CB 0.384 69.273 68.868 0.036 0.000 0.946 45 T HN 0.425 nan 8.240 nan 0.000 0.480 46 V N 1.799 121.728 119.914 0.025 0.000 3.886 46 V HA -0.227 3.893 4.120 -0.000 0.000 0.527 46 V C -0.404 175.708 176.094 0.029 0.000 1.208 46 V CA 1.357 63.674 62.300 0.027 0.000 2.156 46 V CB -0.052 31.779 31.823 0.012 0.000 2.378 46 V HN 0.677 nan 8.190 nan 0.000 0.525 47 V N -0.816 119.113 119.914 0.024 0.000 2.811 47 V HA 0.720 4.840 4.120 -0.000 0.000 0.266 47 V C 1.071 177.174 176.094 0.015 0.000 0.872 47 V CA 0.704 63.016 62.300 0.021 0.000 0.992 47 V CB 0.135 31.973 31.823 0.024 0.000 1.016 47 V HN 2.094 nan 8.190 nan 0.000 0.496 48 G N 3.680 112.487 108.800 0.012 0.000 2.869 48 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.240 48 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.240 48 G C 0.625 175.530 174.900 0.008 0.000 1.143 48 G CA 1.974 47.079 45.100 0.009 0.000 0.749 48 G HN 0.904 nan 8.290 nan 0.000 0.646 49 T N 0.470 115.029 114.554 0.009 0.000 2.945 49 T HA 0.522 4.872 4.350 -0.000 0.000 0.286 49 T C -1.324 173.382 174.700 0.009 0.000 1.025 49 T CA -1.114 60.991 62.100 0.008 0.000 1.039 49 T CB 2.174 71.046 68.868 0.007 0.000 1.068 49 T HN -0.065 nan 8.240 nan 0.000 0.497 50 P HA -0.218 nan 4.420 nan 0.000 0.224 50 P C 0.077 177.384 177.300 0.012 0.000 1.031 50 P CA 1.163 64.268 63.100 0.008 0.000 1.031 50 P CB -0.198 31.505 31.700 0.006 0.000 0.742 51 V N -0.802 119.120 119.914 0.012 0.000 2.407 51 V HA 0.233 4.353 4.120 -0.000 0.000 0.278 51 V C 0.304 176.408 176.094 0.016 0.000 1.037 51 V CA -0.822 61.487 62.300 0.015 0.000 0.900 51 V CB 1.589 33.420 31.823 0.014 0.000 0.983 51 V HN -0.085 nan 8.190 nan 0.000 0.459 52 V N 5.354 125.281 119.914 0.021 0.000 2.372 52 V HA 0.218 4.338 4.120 -0.000 0.000 0.261 52 V C 1.204 177.309 176.094 0.020 0.000 1.055 52 V CA 0.279 62.591 62.300 0.021 0.000 0.930 52 V CB 0.494 32.333 31.823 0.027 0.000 1.031 52 V HN 1.023 nan 8.190 nan 0.000 0.479 53 E N 4.458 124.668 120.200 0.016 0.000 2.007 53 E HA -0.178 4.172 4.350 -0.000 0.000 0.203 53 E C 2.021 178.630 176.600 0.016 0.000 1.020 53 E CA 1.504 57.913 56.400 0.015 0.000 0.845 53 E CB -0.463 29.244 29.700 0.012 0.000 0.779 53 E HN 0.889 nan 8.360 nan 0.000 0.466 54 G N 1.179 109.988 108.800 0.015 0.000 2.517 54 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.222 54 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.222 54 G C 0.603 175.513 174.900 0.017 0.000 1.109 54 G CA 0.951 46.060 45.100 0.015 0.000 0.746 54 G HN 0.393 nan 8.290 nan 0.000 0.576 55 A N -0.936 121.896 122.820 0.021 0.000 2.242 55 A HA 0.815 5.135 4.320 -0.000 0.000 0.304 55 A C 0.209 177.807 177.584 0.023 0.000 1.100 55 A CA 0.432 52.483 52.037 0.024 0.000 0.860 55 A CB 1.096 20.114 19.000 0.030 0.000 1.168 55 A HN 1.209 nan 8.150 nan 0.000 0.503 56 S N -2.039 113.676 115.700 0.024 0.000 2.622 56 S HA 0.469 4.939 4.470 -0.000 0.000 0.275 56 S C -1.337 173.277 174.600 0.023 0.000 1.112 56 S CA -0.335 57.879 58.200 0.023 0.000 0.837 56 S CB 0.620 63.832 63.200 0.020 0.000 1.082 56 S HN 1.881 nan 8.310 nan 0.000 0.456 57 V N 1.538 121.465 119.914 0.022 0.000 2.604 57 V HA 0.805 4.925 4.120 -0.000 0.000 0.305 57 V C -0.534 175.569 176.094 0.015 0.000 1.043 57 V CA -0.463 61.848 62.300 0.019 0.000 0.888 57 V CB 1.654 33.488 31.823 0.018 0.000 0.995 57 V HN 0.991 nan 8.190 nan 0.000 0.429 58 V N 4.911 124.832 119.914 0.012 0.000 3.109 58 V HA 1.030 5.150 4.120 -0.000 0.000 0.317 58 V C 0.355 176.451 176.094 0.003 0.000 1.074 58 V CA 0.157 62.462 62.300 0.008 0.000 1.033 58 V CB 1.394 33.222 31.823 0.008 0.000 1.111 58 V HN 1.522 nan 8.190 nan 0.000 0.458 59 A N 1.242 124.063 122.820 0.002 0.000 2.574 59 A HA 0.562 4.882 4.320 -0.000 0.000 0.298 59 A C -1.129 176.453 177.584 -0.004 0.000 0.987 59 A CA -0.577 51.458 52.037 -0.004 0.000 0.678 59 A CB 0.945 19.940 19.000 -0.008 0.000 1.296 59 A HN 0.824 nan 8.150 nan 0.000 0.420 60 E N 1.105 121.299 120.200 -0.010 0.000 2.176 60 E HA 0.525 4.875 4.350 -0.000 0.000 0.267 60 E C -0.483 176.104 176.600 -0.022 0.000 0.893 60 E CA -0.643 55.750 56.400 -0.012 0.000 0.761 60 E CB 1.824 31.515 29.700 -0.015 0.000 1.133 60 E HN 1.416 nan 8.360 nan 0.000 0.409 61 V N 6.060 125.960 119.914 -0.023 0.000 2.655 61 V HA 0.040 4.160 4.120 -0.000 0.000 0.300 61 V C 0.055 176.100 176.094 -0.083 0.000 1.044 61 V CA 0.158 62.428 62.300 -0.049 0.000 1.095 61 V CB 0.583 32.382 31.823 -0.040 0.000 0.952 61 V HN 0.743 nan 8.190 nan 0.000 0.485 62 L N 6.080 127.238 121.223 -0.108 0.000 3.086 62 L HA 0.657 4.997 4.340 -0.000 0.000 0.274 62 L C 0.668 177.447 176.870 -0.151 0.000 1.184 62 L CA 0.751 55.530 54.840 -0.102 0.000 1.002 62 L CB -0.847 41.177 42.059 -0.059 0.000 1.383 62 L HN 1.015 nan 8.230 nan 0.000 0.582 63 G N -0.789 107.853 108.800 -0.263 0.000 2.328 63 G HA2 0.412 4.372 3.960 -0.000 0.000 0.299 63 G HA3 0.412 4.372 3.960 -0.000 0.000 0.299 63 G C -1.738 172.914 174.900 -0.413 0.000 1.435 63 G CA -0.657 44.239 45.100 -0.340 0.000 0.865 63 G HN 0.059 nan 8.290 nan 0.000 0.601 64 H N -1.042 117.970 119.070 -0.096 0.000 2.894 64 H HA 0.879 5.435 4.556 -0.000 0.000 0.368 64 H C 0.287 175.363 175.328 -0.419 0.000 1.181 64 H CA -0.072 55.852 56.048 -0.205 0.000 1.146 64 H CB 1.928 31.603 29.762 -0.145 0.000 1.839 64 H HN 1.327 nan 8.280 nan 0.000 0.557 65 G N -0.107 108.285 108.800 -0.680 0.000 2.608 65 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 65 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 65 G C -1.316 173.212 174.900 -0.621 0.000 1.425 65 G CA -0.956 43.694 45.100 -0.751 0.000 0.787 65 G HN 0.358 nan 8.290 nan 0.000 0.484 66 R N 0.518 120.838 120.500 -0.299 0.000 2.247 66 R HA 0.452 4.792 4.340 -0.000 0.000 0.329 66 R C 1.076 177.366 176.300 -0.016 0.000 1.014 66 R CA -0.093 55.925 56.100 -0.137 0.000 0.907 66 R CB 1.047 31.296 30.300 -0.085 0.000 1.146 66 R HN 0.749 nan 8.270 nan 0.000 0.499 67 G N 2.029 110.895 108.800 0.111 0.000 2.714 67 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.278 67 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.278 67 G C -0.138 174.792 174.900 0.051 0.000 1.288 67 G CA -0.233 44.990 45.100 0.204 0.000 1.027 67 G HN 0.294 nan 8.290 nan 0.000 0.607 68 K N -0.288 120.132 120.400 0.034 0.000 2.270 68 K HA 0.225 4.545 4.320 -0.000 0.000 0.276 68 K C 0.468 177.049 176.600 -0.030 0.000 1.023 68 K CA -0.423 55.865 56.287 0.002 0.000 0.955 68 K CB 0.860 33.364 32.500 0.007 0.000 0.975 68 K HN 0.431 nan 8.250 nan 0.000 0.471 69 K N 3.739 124.122 120.400 -0.027 0.000 2.484 69 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 69 K C -0.610 175.986 176.600 -0.008 0.000 1.013 69 K CA 0.428 56.698 56.287 -0.029 0.000 1.029 69 K CB 0.116 32.609 32.500 -0.012 0.000 0.902 69 K HN 0.556 nan 8.250 nan 0.000 0.481 70 I N 5.231 125.806 120.570 0.009 0.000 2.569 70 I HA 0.234 4.404 4.170 -0.000 0.000 0.296 70 I C -0.534 175.619 176.117 0.060 0.000 1.028 70 I CA -1.066 60.259 61.300 0.042 0.000 1.082 70 I CB 1.692 39.740 38.000 0.079 0.000 1.264 70 I HN 0.480 nan 8.210 nan 0.000 0.429 71 L N 6.517 127.766 121.223 0.043 0.000 2.262 71 L HA 0.400 4.740 4.340 -0.000 0.000 0.288 71 L C -0.418 176.475 176.870 0.039 0.000 1.035 71 L CA -0.751 54.112 54.840 0.038 0.000 0.820 71 L CB 1.552 43.622 42.059 0.019 0.000 1.204 71 L HN 0.359 nan 8.230 nan 0.000 0.424 72 V N 1.637 121.579 119.914 0.046 0.000 2.394 72 V HA 0.794 4.914 4.120 -0.000 0.000 0.282 72 V C 0.032 176.138 176.094 0.020 0.000 1.031 72 V CA -0.439 61.881 62.300 0.035 0.000 0.881 72 V CB 1.230 33.073 31.823 0.033 0.000 0.982 72 V HN 0.816 nan 8.190 nan 0.000 0.451 73 S N 2.970 118.680 115.700 0.016 0.000 2.566 73 S HA 0.683 5.153 4.470 -0.000 0.000 0.273 73 S C -1.035 173.577 174.600 0.020 0.000 1.157 73 S CA -1.126 57.077 58.200 0.005 0.000 0.938 73 S CB 1.640 64.838 63.200 -0.004 0.000 1.087 73 S HN 0.807 nan 8.310 nan 0.000 0.474 74 K N 1.326 121.725 120.400 -0.002 0.000 2.123 74 K HA 0.716 5.036 4.320 -0.000 0.000 0.259 74 K C -1.543 175.084 176.600 0.046 0.000 0.960 74 K CA -0.644 55.660 56.287 0.029 0.000 0.872 74 K CB 1.505 34.024 32.500 0.032 0.000 1.079 74 K HN 0.645 nan 8.250 nan 0.000 0.440 75 F N 1.641 121.565 119.950 -0.044 0.000 2.653 75 F HA 0.324 4.851 4.527 -0.000 0.000 0.327 75 F C -1.098 174.749 175.800 0.079 0.000 1.195 75 F CA -0.695 57.288 58.000 -0.029 0.000 0.993 75 F CB 1.267 40.250 39.000 -0.028 0.000 1.259 75 F HN 0.240 nan 8.300 nan 0.000 0.478 76 K N 4.452 124.597 120.400 -0.424 0.000 2.110 76 K HA 0.763 5.083 4.320 -0.000 0.000 0.263 76 K C 0.309 176.501 176.600 -0.680 0.000 0.975 76 K CA -0.506 55.604 56.287 -0.296 0.000 0.895 76 K CB 1.749 34.234 32.500 -0.025 0.000 1.060 76 K HN 0.773 nan 8.250 nan 0.000 0.448 77 A N 2.468 125.084 122.820 -0.340 0.000 2.208 77 A HA -0.091 4.229 4.320 -0.000 0.000 0.334 77 A C -0.431 177.024 177.584 -0.214 0.000 1.292 77 A CA 0.383 52.283 52.037 -0.228 0.000 0.991 77 A CB -0.270 18.693 19.000 -0.061 0.000 1.129 77 A HN 0.777 nan 8.150 nan 0.000 0.525 78 K N -0.614 119.744 120.400 -0.069 0.000 1.893 78 K HA 0.118 4.438 4.320 -0.000 0.000 0.231 78 K C -0.206 176.364 176.600 -0.050 0.000 1.196 78 K CA 0.747 57.016 56.287 -0.030 0.000 1.339 78 K CB -0.548 31.951 32.500 -0.002 0.000 0.907 78 K HN 0.596 nan 8.250 nan 0.000 0.351 79 V N 1.303 121.176 119.914 -0.069 0.000 4.472 79 V HA -0.121 3.999 4.120 -0.000 0.000 0.397 79 V C -0.644 175.437 176.094 -0.022 0.000 1.823 79 V CA -0.043 62.228 62.300 -0.049 0.000 1.781 79 V CB -0.050 31.732 31.823 -0.068 0.000 1.044 79 V HN 0.767 nan 8.190 nan 0.000 0.401 80 Q N -0.426 119.358 119.800 -0.027 0.000 2.506 80 Q HA -0.240 4.100 4.340 -0.000 0.000 0.268 80 Q C -0.356 175.686 176.000 0.071 0.000 1.002 80 Q CA 1.392 57.215 55.803 0.033 0.000 1.052 80 Q CB -2.265 26.503 28.738 0.049 0.000 1.383 80 Q HN 0.868 nan 8.270 nan 0.000 0.537 81 Y N 0.581 120.782 120.300 -0.165 0.000 2.504 81 Y HA 0.480 5.030 4.550 -0.000 0.000 0.339 81 Y C 0.084 175.943 175.900 -0.069 0.000 0.974 81 Y CA -0.858 57.172 58.100 -0.117 0.000 1.232 81 Y CB 0.545 38.918 38.460 -0.145 0.000 1.108 81 Y HN -0.066 nan 8.280 nan 0.000 0.509 82 R N 4.732 125.079 120.500 -0.256 0.000 2.534 82 R HA 0.559 4.899 4.340 -0.000 0.000 0.301 82 R C -1.220 174.887 176.300 -0.322 0.000 0.961 82 R CA -0.813 55.216 56.100 -0.119 0.000 0.871 82 R CB 1.292 31.656 30.300 0.106 0.000 1.170 82 R HN 0.527 nan 8.270 nan 0.000 0.446 83 R N 1.890 122.208 120.500 -0.303 0.000 2.628 83 R HA 0.474 4.814 4.340 -0.000 0.000 0.288 83 R C -0.992 175.251 176.300 -0.095 0.000 0.980 83 R CA -0.821 55.139 56.100 -0.233 0.000 0.891 83 R CB 2.353 32.465 30.300 -0.313 0.000 1.188 83 R HN 0.476 nan 8.270 nan 0.000 0.450 84 K N 2.236 122.603 120.400 -0.056 0.000 2.507 84 K HA 0.425 4.745 4.320 -0.000 0.000 0.251 84 K C -1.377 175.218 176.600 -0.007 0.000 0.943 84 K CA -0.609 55.663 56.287 -0.024 0.000 0.794 84 K CB 1.852 34.340 32.500 -0.020 0.000 1.188 84 K HN 0.385 nan 8.250 nan 0.000 0.428 85 K N 1.213 121.617 120.400 0.007 0.000 2.513 85 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 85 K C -0.955 175.672 176.600 0.045 0.000 0.939 85 K CA -0.503 55.798 56.287 0.023 0.000 0.793 85 K CB 1.949 34.462 32.500 0.021 0.000 1.241 85 K HN 0.681 nan 8.250 nan 0.000 0.431 86 G N 1.422 110.254 108.800 0.054 0.000 2.412 86 G HA2 0.508 4.468 3.960 -0.000 0.000 0.318 86 G HA3 0.508 4.468 3.960 -0.000 0.000 0.318 86 G C -1.465 173.516 174.900 0.135 0.000 1.146 86 G CA -0.089 45.053 45.100 0.070 0.000 0.882 86 G HN 0.717 nan 8.290 nan 0.000 0.501 87 H N -0.255 118.823 119.070 0.013 0.000 3.154 87 H HA 0.437 4.993 4.556 -0.000 0.000 0.330 87 H C -0.872 174.470 175.328 0.024 0.000 1.033 87 H CA -0.729 55.330 56.048 0.017 0.000 1.393 87 H CB 0.962 30.735 29.762 0.018 0.000 1.951 87 H HN 0.432 nan 8.280 nan 0.000 0.466 88 R N 4.084 124.313 120.500 -0.452 0.000 2.275 88 R HA 0.221 4.561 4.340 -0.000 0.000 0.326 88 R C -0.520 175.476 176.300 -0.505 0.000 0.973 88 R CA -0.899 54.956 56.100 -0.409 0.000 0.854 88 R CB 1.492 31.701 30.300 -0.151 0.000 1.156 88 R HN 0.545 nan 8.270 nan 0.000 0.487 89 Q N 5.036 124.481 119.800 -0.592 0.000 2.296 89 Q HA 0.148 4.488 4.340 -0.000 0.000 0.262 89 Q C -1.913 174.102 176.000 0.025 0.000 0.981 89 Q CA -1.441 54.269 55.803 -0.155 0.000 0.905 89 Q CB 1.252 30.027 28.738 0.062 0.000 1.186 89 Q HN 0.380 nan 8.270 nan 0.000 0.399 90 P HA 0.105 nan 4.420 nan 0.000 0.274 90 P C -1.112 176.292 177.300 0.172 0.000 1.260 90 P CA 0.167 63.282 63.100 0.024 0.000 0.793 90 P CB 0.575 32.264 31.700 -0.018 0.000 1.048 91 Y N -3.675 116.637 120.300 0.020 0.000 2.818 91 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 91 Y C -1.649 174.303 175.900 0.087 0.000 1.283 91 Y CA -1.038 57.082 58.100 0.033 0.000 1.075 91 Y CB 0.082 38.551 38.460 0.015 0.000 1.370 91 Y HN 0.405 nan 8.280 nan 0.000 0.448 92 T N 0.012 114.833 114.554 0.445 0.000 2.881 92 T HA 0.488 4.838 4.350 -0.000 0.000 0.291 92 T C -1.130 173.728 174.700 0.264 0.000 0.990 92 T CA -0.835 61.480 62.100 0.358 0.000 0.976 92 T CB 1.885 70.915 68.868 0.270 0.000 0.970 92 T HN 0.636 nan 8.240 nan 0.000 0.438 93 E N 2.370 122.688 120.200 0.198 0.000 2.227 93 E HA 0.596 4.946 4.350 -0.000 0.000 0.282 93 E C -0.816 175.789 176.600 0.007 0.000 1.015 93 E CA -0.632 55.821 56.400 0.089 0.000 0.823 93 E CB 1.321 31.079 29.700 0.096 0.000 1.081 93 E HN 0.487 nan 8.360 nan 0.000 0.396 94 L N 3.053 124.263 121.223 -0.023 0.000 2.409 94 L HA 0.435 4.775 4.340 -0.000 0.000 0.262 94 L C -0.894 175.953 176.870 -0.039 0.000 0.992 94 L CA -0.810 54.011 54.840 -0.032 0.000 0.817 94 L CB 1.943 43.983 42.059 -0.031 0.000 1.350 94 L HN 0.396 nan 8.230 nan 0.000 0.411 95 L N 4.458 125.662 121.223 -0.031 0.000 2.360 95 L HA 0.402 4.742 4.340 -0.000 0.000 0.265 95 L C -0.096 176.760 176.870 -0.024 0.000 1.066 95 L CA -0.737 54.085 54.840 -0.029 0.000 0.929 95 L CB 0.379 42.423 42.059 -0.024 0.000 1.306 95 L HN 0.452 nan 8.230 nan 0.000 0.434 96 I N 3.899 124.452 120.570 -0.029 0.000 2.996 96 I HA -0.161 4.009 4.170 -0.000 0.000 0.311 96 I C 0.993 177.102 176.117 -0.013 0.000 1.219 96 I CA 0.647 61.934 61.300 -0.021 0.000 1.452 96 I CB 0.206 38.190 38.000 -0.026 0.000 1.319 96 I HN 0.683 nan 8.210 nan 0.000 0.564 97 K N 5.399 125.795 120.400 -0.007 0.000 2.230 97 K HA 0.167 4.487 4.320 -0.000 0.000 0.219 97 K C 0.411 177.012 176.600 0.002 0.000 1.033 97 K CA 0.730 57.015 56.287 -0.003 0.000 0.937 97 K CB 0.211 32.710 32.500 -0.001 0.000 1.018 97 K HN 0.813 nan 8.250 nan 0.000 0.463 98 E N 0.715 120.918 120.200 0.005 0.000 2.433 98 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 98 E C -0.625 175.984 176.600 0.014 0.000 0.976 98 E CA -0.899 55.507 56.400 0.010 0.000 0.793 98 E CB 1.701 31.407 29.700 0.010 0.000 1.311 98 E HN -0.036 nan 8.360 nan 0.000 0.460 99 I N -0.655 119.927 120.570 0.020 0.000 2.603 99 I HA 0.687 4.857 4.170 -0.000 0.000 0.300 99 I C -0.318 175.814 176.117 0.025 0.000 1.017 99 I CA -0.997 60.318 61.300 0.025 0.000 1.098 99 I CB 0.994 39.016 38.000 0.036 0.000 1.279 99 I HN 0.836 nan 8.210 nan 0.000 0.437 100 R N 2.622 123.136 120.500 0.025 0.000 2.664 100 R HA 0.861 5.201 4.340 -0.000 0.000 0.266 100 R C -0.867 175.446 176.300 0.022 0.000 1.046 100 R CA -0.902 55.211 56.100 0.022 0.000 0.885 100 R CB 1.863 32.173 30.300 0.017 0.000 1.254 100 R HN 1.041 nan 8.270 nan 0.000 0.465 101 G N 0.000 108.812 108.800 0.020 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