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 3oi3_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 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.638 32.600 0.064 0.000 1.302 2 F N -0.142 119.815 119.950 0.012 0.000 3.636 2 F HA 0.862 5.389 4.527 -0.000 0.000 0.254 2 F C -0.917 174.895 175.800 0.020 0.000 1.540 2 F CA 0.078 58.087 58.000 0.015 0.000 0.954 2 F CB 0.356 39.364 39.000 0.013 0.000 1.832 2 F HN 0.921 nan 8.300 nan 0.000 0.376 3 A N 0.795 123.667 122.820 0.088 0.000 2.428 3 A HA 0.240 4.560 4.320 0.000 0.000 0.684 3 A C -1.730 175.768 177.584 -0.143 0.000 0.139 3 A CA -0.368 51.646 52.037 -0.038 0.000 0.040 3 A CB -1.486 17.539 19.000 0.042 0.000 3.961 3 A HN 0.501 nan 8.150 nan 0.000 0.547 4 I N 2.485 122.982 120.570 -0.123 0.000 2.382 4 I HA 0.512 4.682 4.170 0.000 0.000 0.285 4 I C 0.109 176.211 176.117 -0.025 0.000 1.007 4 I CA -0.833 60.408 61.300 -0.098 0.000 1.142 4 I CB 1.684 39.603 38.000 -0.135 0.000 1.289 4 I HN 0.905 nan 8.210 nan 0.000 0.453 5 V N 7.831 127.765 119.914 0.034 0.000 2.384 5 V HA 0.418 4.538 4.120 0.000 0.000 0.287 5 V C -0.084 176.077 176.094 0.112 0.000 1.020 5 V CA -0.604 61.733 62.300 0.061 0.000 0.850 5 V CB 1.518 33.379 31.823 0.065 0.000 0.987 5 V HN 0.773 nan 8.190 nan 0.000 0.436 6 K N 3.797 124.233 120.400 0.060 0.000 2.339 6 K HA 0.525 4.845 4.320 0.000 0.000 0.286 6 K C -0.437 176.231 176.600 0.113 0.000 1.050 6 K CA 0.023 56.348 56.287 0.065 0.000 0.956 6 K CB 1.306 33.812 32.500 0.011 0.000 0.990 6 K HN 0.727 nan 8.250 nan 0.000 0.475 7 T N 1.828 116.501 114.554 0.197 0.000 3.293 7 T HA 0.445 4.795 4.350 0.000 0.000 0.320 7 T C 0.104 174.914 174.700 0.184 0.000 0.995 7 T CA 0.292 62.486 62.100 0.156 0.000 1.041 7 T CB 0.648 69.581 68.868 0.109 0.000 1.058 7 T HN 1.104 nan 8.240 nan 0.000 0.453 8 G N 2.627 111.495 108.800 0.113 0.000 2.248 8 G HA2 0.215 4.175 3.960 0.000 0.000 0.252 8 G HA3 0.215 4.175 3.960 0.000 0.000 0.252 8 G C 1.237 176.194 174.900 0.095 0.000 1.085 8 G CA 0.734 45.901 45.100 0.111 0.000 0.845 8 G HN 2.274 nan 8.290 nan 0.000 0.494 9 G N -1.485 107.350 108.800 0.059 0.000 2.168 9 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 9 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 9 G C 0.258 175.155 174.900 -0.006 0.000 0.977 9 G CA 1.485 46.599 45.100 0.024 0.000 0.659 9 G HN 1.209 nan 8.290 nan 0.000 0.533 10 K N -0.272 120.130 120.400 0.004 0.000 2.477 10 K HA 0.553 4.873 4.320 0.000 0.000 0.255 10 K C 0.009 176.463 176.600 -0.243 0.000 0.952 10 K CA -0.798 55.400 56.287 -0.149 0.000 0.826 10 K CB 1.613 34.009 32.500 -0.172 0.000 1.331 10 K HN 0.336 nan 8.250 nan 0.000 0.437 11 Q N 1.191 120.703 119.800 -0.480 0.000 2.240 11 Q HA 0.551 4.891 4.340 0.000 0.000 0.260 11 Q C -1.106 174.417 176.000 -0.794 0.000 1.018 11 Q CA -1.016 54.559 55.803 -0.380 0.000 0.898 11 Q CB 1.585 30.202 28.738 -0.202 0.000 1.301 11 Q HN 0.461 nan 8.270 nan 0.000 0.469 12 Y N -1.094 119.178 120.300 -0.047 0.000 2.480 12 Y HA 0.295 4.845 4.550 -0.000 0.000 0.329 12 Y C -0.758 175.097 175.900 -0.075 0.000 1.127 12 Y CA -1.108 56.962 58.100 -0.049 0.000 1.037 12 Y CB 1.794 40.238 38.460 -0.027 0.000 1.320 12 Y HN 0.539 nan 8.280 nan 0.000 0.446 13 R N 2.366 122.889 120.500 0.039 0.000 2.343 13 R HA 0.536 4.876 4.340 0.000 0.000 0.326 13 R C -1.639 174.687 176.300 0.044 0.000 1.055 13 R CA -0.094 55.973 56.100 -0.054 0.000 0.961 13 R CB 0.093 30.334 30.300 -0.100 0.000 0.978 13 R HN 0.518 nan 8.270 nan 0.000 0.443 14 V N 4.262 124.202 119.914 0.043 0.000 2.513 14 V HA 0.364 4.484 4.120 0.000 0.000 0.299 14 V C 0.063 176.224 176.094 0.112 0.000 1.035 14 V CA -0.787 61.556 62.300 0.071 0.000 0.889 14 V CB 1.683 33.537 31.823 0.052 0.000 0.988 14 V HN 0.787 nan 8.190 nan 0.000 0.440 15 E N 4.987 125.251 120.200 0.107 0.000 2.249 15 E HA 0.393 4.743 4.350 0.000 0.000 0.263 15 E C -1.931 174.714 176.600 0.074 0.000 0.950 15 E CA -1.991 54.480 56.400 0.119 0.000 0.827 15 E CB 2.290 32.056 29.700 0.109 0.000 1.220 15 E HN 0.356 nan 8.360 nan 0.000 0.411 16 P HA -0.043 nan 4.420 nan 0.000 0.236 16 P C 0.011 177.330 177.300 0.031 0.000 1.172 16 P CA 0.594 63.720 63.100 0.043 0.000 0.759 16 P CB 0.171 31.890 31.700 0.031 0.000 0.843 17 G N 0.351 109.169 108.800 0.031 0.000 1.985 17 G HA2 0.463 4.423 3.960 0.000 0.000 0.303 17 G HA3 0.463 4.423 3.960 0.000 0.000 0.303 17 G C -1.190 173.723 174.900 0.021 0.000 1.730 17 G CA -0.315 44.799 45.100 0.023 0.000 1.057 17 G HN 0.179 nan 8.290 nan 0.000 0.515 18 L N -0.598 120.635 121.223 0.017 0.000 2.808 18 L HA 0.995 5.335 4.340 0.000 0.000 0.317 18 L C -1.058 175.815 176.870 0.005 0.000 0.756 18 L CA -1.112 53.736 54.840 0.013 0.000 1.128 18 L CB 0.174 42.244 42.059 0.019 0.000 1.726 18 L HN 1.385 nan 8.230 nan 0.000 0.343 19 K N -1.377 119.022 120.400 -0.002 0.000 7.617 19 K HA 0.699 5.019 4.320 0.000 0.000 0.922 19 K C -2.209 174.373 176.600 -0.030 0.000 0.926 19 K CA 0.376 56.652 56.287 -0.019 0.000 0.963 19 K CB -0.725 31.760 32.500 -0.025 0.000 1.799 19 K HN 0.978 nan 8.250 nan 0.000 0.878 20 L N -0.286 120.900 121.223 -0.061 0.000 2.630 20 L HA 0.697 5.037 4.340 0.000 0.000 0.249 20 L C -0.834 175.973 176.870 -0.106 0.000 1.130 20 L CA -1.060 53.739 54.840 -0.068 0.000 0.987 20 L CB 0.945 42.967 42.059 -0.061 0.000 1.575 20 L HN 0.584 nan 8.230 nan 0.000 0.386 21 R N -0.765 119.675 120.500 -0.100 0.000 2.500 21 R HA 0.664 5.004 4.340 0.000 0.000 0.277 21 R C -0.080 176.133 176.300 -0.147 0.000 1.026 21 R CA -0.564 55.487 56.100 -0.080 0.000 1.058 21 R CB 1.024 31.311 30.300 -0.021 0.000 1.078 21 R HN 0.361 nan 8.270 nan 0.000 0.509 22 V N -0.062 119.799 119.914 -0.088 0.000 3.350 22 V HA 0.212 4.332 4.120 0.000 0.000 0.246 22 V C -0.658 175.463 176.094 0.045 0.000 1.363 22 V CA 0.159 62.394 62.300 -0.109 0.000 1.162 22 V CB -0.035 31.714 31.823 -0.122 0.000 0.947 22 V HN 0.889 nan 8.190 nan 0.000 0.454 23 E N 0.159 120.413 120.200 0.089 0.000 7.152 23 E HA -0.044 4.306 4.350 0.000 0.000 0.381 23 E C -0.446 176.206 176.600 0.086 0.000 0.776 23 E CA -0.136 56.357 56.400 0.155 0.000 2.022 23 E CB 0.013 29.824 29.700 0.186 0.000 0.880 23 E HN 0.250 nan 8.360 nan 0.000 0.264 24 K N 2.656 123.094 120.400 0.063 0.000 2.604 24 K HA -0.017 4.303 4.320 0.000 0.000 0.278 24 K C -0.513 176.106 176.600 0.032 0.000 0.975 24 K CA 0.925 57.231 56.287 0.031 0.000 1.066 24 K CB 0.268 32.762 32.500 -0.010 0.000 0.840 24 K HN 0.382 nan 8.250 nan 0.000 0.491 25 L N 2.021 123.267 121.223 0.039 0.000 2.371 25 L HA 0.135 4.475 4.340 0.000 0.000 0.262 25 L C 0.327 177.210 176.870 0.022 0.000 1.006 25 L CA -0.750 54.106 54.840 0.028 0.000 0.818 25 L CB 1.640 43.717 42.059 0.031 0.000 1.354 25 L HN 0.602 nan 8.230 nan 0.000 0.415 26 D N 1.487 121.889 120.400 0.003 0.000 2.396 26 D HA 0.038 4.678 4.640 0.000 0.000 0.255 26 D C 0.771 177.069 176.300 -0.003 0.000 1.224 26 D CA 0.132 54.132 54.000 0.001 0.000 0.894 26 D CB 0.261 41.057 40.800 -0.008 0.000 0.939 26 D HN 0.517 nan 8.370 nan 0.000 0.506 27 A N 0.661 123.485 122.820 0.007 0.000 3.117 27 A HA 0.136 4.456 4.320 0.000 0.000 0.255 27 A C 1.425 179.096 177.584 0.145 0.000 1.583 27 A CA -0.274 51.749 52.037 -0.024 0.000 1.234 27 A CB -0.594 18.290 19.000 -0.193 0.000 1.076 27 A HN 0.342 nan 8.150 nan 0.000 0.653 28 E N 0.581 120.827 120.200 0.078 0.000 2.786 28 E HA -0.287 4.062 4.350 0.000 0.000 0.237 28 E C -1.097 175.570 176.600 0.111 0.000 0.950 28 E CA 2.108 58.554 56.400 0.077 0.000 1.380 28 E CB -2.152 27.575 29.700 0.046 0.000 1.351 28 E HN 0.636 nan 8.360 nan 0.000 0.484 29 P HA 0.158 nan 4.420 nan 0.000 0.328 29 P C 0.601 177.927 177.300 0.045 0.000 1.305 29 P CA 0.229 63.384 63.100 0.092 0.000 0.745 29 P CB 0.353 32.102 31.700 0.081 0.000 1.462 30 G N -1.539 107.187 108.800 -0.124 0.000 2.784 30 G HA2 0.228 4.188 3.960 0.000 0.000 0.208 30 G HA3 0.228 4.188 3.960 0.000 0.000 0.208 30 G C 0.744 175.516 174.900 -0.213 0.000 1.120 30 G CA 0.411 45.232 45.100 -0.465 0.000 0.774 30 G HN 0.612 nan 8.290 nan 0.000 0.528 31 A N 1.336 124.166 122.820 0.015 0.000 3.033 31 A HA 0.602 4.922 4.320 0.000 0.000 0.250 31 A C 0.463 178.146 177.584 0.165 0.000 1.633 31 A CA 0.160 52.240 52.037 0.072 0.000 1.290 31 A CB -0.711 18.311 19.000 0.036 0.000 1.048 31 A HN 0.204 nan 8.150 nan 0.000 0.648 32 T N -1.481 113.289 114.554 0.361 0.000 2.716 32 T HA 0.661 5.011 4.350 0.000 0.000 0.286 32 T C -0.719 174.031 174.700 0.084 0.000 1.052 32 T CA -0.592 61.616 62.100 0.180 0.000 1.024 32 T CB 1.721 70.610 68.868 0.035 0.000 1.349 32 T HN 0.214 nan 8.240 nan 0.000 0.525 33 V N 0.688 120.555 119.914 -0.078 0.000 2.760 33 V HA 0.621 4.741 4.120 0.000 0.000 0.309 33 V C -0.894 175.117 176.094 -0.138 0.000 1.077 33 V CA -0.817 61.440 62.300 -0.071 0.000 0.910 33 V CB 2.082 33.895 31.823 -0.017 0.000 1.008 33 V HN 0.777 nan 8.190 nan 0.000 0.424 34 E N 2.847 122.971 120.200 -0.127 0.000 2.238 34 E HA 0.604 4.954 4.350 0.000 0.000 0.267 34 E C -1.477 175.093 176.600 -0.050 0.000 0.887 34 E CA -0.716 55.622 56.400 -0.104 0.000 0.769 34 E CB 2.529 32.150 29.700 -0.131 0.000 1.187 34 E HN 0.575 nan 8.360 nan 0.000 0.416 35 L N 4.776 125.977 121.223 -0.036 0.000 2.276 35 L HA 0.450 4.790 4.340 0.000 0.000 0.286 35 L C -2.126 174.736 176.870 -0.012 0.000 1.061 35 L CA -1.558 53.272 54.840 -0.017 0.000 0.807 35 L CB 0.988 43.040 42.059 -0.012 0.000 1.177 35 L HN 0.189 nan 8.230 nan 0.000 0.429 36 P HA 0.336 nan 4.420 nan 0.000 0.298 36 P C -1.095 176.213 177.300 0.014 0.000 1.341 36 P CA -0.766 62.339 63.100 0.008 0.000 1.032 36 P CB 2.033 33.742 31.700 0.015 0.000 1.386 37 V N 1.566 121.491 119.914 0.017 0.000 2.421 37 V HA 0.093 4.213 4.120 0.000 0.000 0.271 37 V C 1.197 177.300 176.094 0.014 0.000 1.031 37 V CA -0.563 61.744 62.300 0.013 0.000 1.032 37 V CB -0.708 31.121 31.823 0.010 0.000 1.009 37 V HN 0.533 nan 8.190 nan 0.000 0.477 38 L N 4.524 125.754 121.223 0.012 0.000 2.489 38 L HA 0.138 4.478 4.340 0.000 0.000 0.285 38 L C 0.813 177.684 176.870 0.002 0.000 1.259 38 L CA 0.570 55.417 54.840 0.010 0.000 0.828 38 L CB 0.465 42.532 42.059 0.014 0.000 1.094 38 L HN 0.639 nan 8.230 nan 0.000 0.524 39 L N 3.409 124.628 121.223 -0.006 0.000 4.368 39 L HA 0.231 4.571 4.340 0.000 0.000 0.430 39 L C -0.589 176.266 176.870 -0.025 0.000 1.098 39 L CA 0.194 55.025 54.840 -0.016 0.000 1.557 39 L CB 0.429 42.474 42.059 -0.023 0.000 1.638 39 L HN 0.661 nan 8.230 nan 0.000 0.622 40 L N -1.980 119.228 121.223 -0.024 0.000 3.814 40 L HA 0.653 4.993 4.340 0.000 0.000 0.397 40 L C 0.329 177.217 176.870 0.030 0.000 1.269 40 L CA 0.109 54.942 54.840 -0.011 0.000 1.213 40 L CB -1.265 40.774 42.059 -0.033 0.000 1.369 40 L HN 0.187 nan 8.230 nan 0.000 0.581 41 G N 0.482 109.316 108.800 0.057 0.000 3.233 41 G HA2 0.083 4.043 3.960 0.000 0.000 0.734 41 G HA3 0.083 4.043 3.960 0.000 0.000 0.734 41 G C 0.699 175.752 174.900 0.254 0.000 1.583 41 G CA 0.288 45.460 45.100 0.121 0.000 1.133 41 G HN 1.481 nan 8.290 nan 0.000 0.570 42 G N -1.050 107.916 108.800 0.277 0.000 3.453 42 G HA2 0.509 4.469 3.960 0.000 0.000 0.263 42 G HA3 0.509 4.469 3.960 0.000 0.000 0.263 42 G C 0.600 175.514 174.900 0.023 0.000 1.060 42 G CA 1.219 46.505 45.100 0.309 0.000 0.793 42 G HN 1.523 nan 8.290 nan 0.000 0.532 43 E N -1.120 119.112 120.200 0.054 0.000 3.975 43 E HA -0.217 4.133 4.350 0.000 0.000 0.342 43 E C 1.024 177.610 176.600 -0.024 0.000 0.677 43 E CA 0.769 57.175 56.400 0.010 0.000 1.238 43 E CB -0.775 28.927 29.700 0.004 0.000 1.665 43 E HN 0.505 nan 8.360 nan 0.000 0.429 44 K N -0.251 120.126 120.400 -0.039 0.000 2.213 44 K HA 0.036 4.356 4.320 0.000 0.000 0.243 44 K C 0.539 177.129 176.600 -0.017 0.000 1.085 44 K CA 1.072 57.335 56.287 -0.039 0.000 0.818 44 K CB 0.071 32.546 32.500 -0.042 0.000 1.106 44 K HN -0.026 nan 8.250 nan 0.000 0.520 45 T N 1.093 115.638 114.554 -0.015 0.000 3.802 45 T HA 0.091 4.441 4.350 0.000 0.000 0.243 45 T C 0.633 175.333 174.700 -0.001 0.000 0.934 45 T CA 0.017 62.112 62.100 -0.008 0.000 0.931 45 T CB -0.388 68.475 68.868 -0.009 0.000 1.167 45 T HN 0.266 nan 8.240 nan 0.000 0.655 46 V N -1.686 118.230 119.914 0.003 0.000 3.221 46 V HA 0.335 4.455 4.120 0.000 0.000 0.254 46 V C 0.559 176.661 176.094 0.013 0.000 1.586 46 V CA -0.197 62.108 62.300 0.008 0.000 1.074 46 V CB 0.930 32.760 31.823 0.011 0.000 0.912 46 V HN 0.374 nan 8.190 nan 0.000 0.426 47 V N -0.932 118.992 119.914 0.016 0.000 5.776 47 V HA 0.636 4.756 4.120 0.000 0.000 0.307 47 V C 0.485 176.596 176.094 0.030 0.000 1.671 47 V CA 0.806 63.120 62.300 0.023 0.000 0.825 47 V CB 1.010 32.850 31.823 0.028 0.000 1.458 47 V HN 0.979 nan 8.190 nan 0.000 0.430 48 G N 1.053 109.882 108.800 0.048 0.000 2.192 48 G HA2 0.052 4.012 3.960 0.000 0.000 0.152 48 G HA3 0.052 4.012 3.960 0.000 0.000 0.152 48 G C -0.161 174.777 174.900 0.063 0.000 1.057 48 G CA 0.217 45.356 45.100 0.066 0.000 0.748 48 G HN 1.036 nan 8.290 nan 0.000 0.488 49 T N 1.678 116.264 114.554 0.054 0.000 2.809 49 T HA 0.611 4.961 4.350 0.000 0.000 0.284 49 T C -1.034 173.685 174.700 0.031 0.000 0.992 49 T CA -0.703 61.419 62.100 0.037 0.000 0.957 49 T CB 2.906 71.790 68.868 0.027 0.000 0.942 49 T HN 0.065 nan 8.240 nan 0.000 0.439 50 P HA 0.136 nan 4.420 nan 0.000 0.216 50 P C 0.187 177.491 177.300 0.006 0.000 1.151 50 P CA 0.254 63.361 63.100 0.011 0.000 0.863 50 P CB 0.057 31.762 31.700 0.008 0.000 0.790 51 V N -0.630 119.288 119.914 0.007 0.000 3.889 51 V HA -0.211 3.909 4.120 0.000 0.000 0.550 51 V C 0.750 176.844 176.094 -0.000 0.000 0.740 51 V CA 0.543 62.845 62.300 0.004 0.000 2.124 51 V CB -1.208 30.618 31.823 0.006 0.000 2.494 51 V HN 0.014 nan 8.190 nan 0.000 0.524 52 V N 3.561 123.475 119.914 -0.001 0.000 2.357 52 V HA 0.256 4.376 4.120 0.000 0.000 0.239 52 V C 0.884 176.976 176.094 -0.003 0.000 1.168 52 V CA 1.785 64.084 62.300 -0.003 0.000 1.262 52 V CB -0.849 30.972 31.823 -0.002 0.000 1.314 52 V HN 1.269 nan 8.190 nan 0.000 0.486 53 E N 2.770 122.966 120.200 -0.005 0.000 4.229 53 E HA -0.178 4.172 4.350 0.000 0.000 0.250 53 E C 1.330 177.928 176.600 -0.003 0.000 0.673 53 E CA 1.769 58.166 56.400 -0.005 0.000 2.335 53 E CB -1.639 28.059 29.700 -0.004 0.000 1.684 53 E HN 1.577 nan 8.360 nan 0.000 0.598 54 G N 0.135 108.935 108.800 0.000 0.000 2.176 54 G HA2 -0.171 3.789 3.960 0.000 0.000 0.253 54 G HA3 -0.171 3.789 3.960 0.000 0.000 0.253 54 G C 0.769 175.672 174.900 0.005 0.000 0.979 54 G CA 0.961 46.063 45.100 0.004 0.000 0.641 54 G HN 1.446 nan 8.290 nan 0.000 0.530 55 A N 1.071 123.893 122.820 0.003 0.000 2.604 55 A HA 0.567 4.887 4.320 0.000 0.000 0.248 55 A C 1.667 179.253 177.584 0.004 0.000 1.466 55 A CA 1.372 53.411 52.037 0.004 0.000 1.222 55 A CB -0.767 18.235 19.000 0.002 0.000 0.945 55 A HN 1.743 nan 8.150 nan 0.000 0.600 56 S N -0.585 115.119 115.700 0.006 0.000 3.593 56 S HA 0.274 4.744 4.470 0.000 0.000 0.224 56 S C 0.765 175.368 174.600 0.006 0.000 1.333 56 S CA 0.273 58.477 58.200 0.006 0.000 1.164 56 S CB -1.067 62.137 63.200 0.007 0.000 1.281 56 S HN 1.232 nan 8.310 nan 0.000 0.457 57 V N -2.364 117.553 119.914 0.005 0.000 2.348 57 V HA -0.227 3.893 4.120 0.000 0.000 0.127 57 V C 0.470 176.567 176.094 0.006 0.000 0.718 57 V CA 1.279 63.582 62.300 0.004 0.000 1.447 57 V CB -2.580 29.245 31.823 0.004 0.000 1.517 57 V HN 0.672 nan 8.190 nan 0.000 0.999 58 V N 0.134 120.052 119.914 0.007 0.000 2.481 58 V HA 0.910 5.030 4.120 0.000 0.000 0.286 58 V C 0.349 176.449 176.094 0.010 0.000 1.042 58 V CA 0.396 62.702 62.300 0.010 0.000 0.928 58 V CB 1.535 33.366 31.823 0.013 0.000 0.986 58 V HN 0.810 nan 8.190 nan 0.000 0.462 59 A N 3.403 126.229 122.820 0.011 0.000 2.569 59 A HA 0.856 5.176 4.320 0.000 0.000 0.290 59 A C -0.886 176.706 177.584 0.014 0.000 1.136 59 A CA -0.660 51.383 52.037 0.011 0.000 0.710 59 A CB 1.692 20.695 19.000 0.006 0.000 1.303 59 A HN 0.598 nan 8.150 nan 0.000 0.413 60 E N 1.352 121.561 120.200 0.015 0.000 2.028 60 E HA 0.354 4.704 4.350 0.000 0.000 0.266 60 E C -0.576 176.031 176.600 0.012 0.000 0.962 60 E CA -0.287 56.123 56.400 0.018 0.000 0.784 60 E CB 1.017 30.732 29.700 0.024 0.000 1.114 60 E HN 0.383 nan 8.360 nan 0.000 0.414 61 V N 4.857 124.777 119.914 0.010 0.000 2.599 61 V HA 0.040 4.160 4.120 0.000 0.000 0.300 61 V C 0.474 176.573 176.094 0.009 0.000 1.034 61 V CA 0.399 62.702 62.300 0.005 0.000 1.115 61 V CB -0.214 31.613 31.823 0.007 0.000 0.934 61 V HN 0.406 nan 8.190 nan 0.000 0.485 62 L N 4.953 126.179 121.223 0.005 0.000 2.680 62 L HA 0.510 4.850 4.340 0.000 0.000 0.260 62 L C 0.396 177.281 176.870 0.026 0.000 0.975 62 L CA -0.572 54.277 54.840 0.014 0.000 0.920 62 L CB 1.230 43.296 42.059 0.010 0.000 1.234 62 L HN 0.664 nan 8.230 nan 0.000 0.429 63 G N 0.644 109.472 108.800 0.046 0.000 2.491 63 G HA2 0.305 4.265 3.960 0.000 0.000 0.238 63 G HA3 0.305 4.265 3.960 0.000 0.000 0.238 63 G C 0.115 175.116 174.900 0.168 0.000 1.277 63 G CA -0.123 45.037 45.100 0.100 0.000 0.851 63 G HN 0.854 nan 8.290 nan 0.000 0.573 64 H N 0.691 119.755 119.070 -0.010 0.000 2.412 64 H HA 0.318 4.874 4.556 0.000 0.000 0.239 64 H C 0.743 176.065 175.328 -0.010 0.000 1.388 64 H CA -1.288 54.752 56.048 -0.013 0.000 1.148 64 H CB -0.352 29.402 29.762 -0.014 0.000 1.637 64 H HN 0.499 nan 8.280 nan 0.000 0.542 65 G N 2.308 111.047 108.800 -0.102 0.000 2.369 65 G HA2 0.242 4.202 3.960 0.000 0.000 0.287 65 G HA3 0.242 4.202 3.960 0.000 0.000 0.287 65 G C 0.320 175.118 174.900 -0.170 0.000 1.009 65 G CA -0.001 44.997 45.100 -0.169 0.000 1.393 65 G HN 0.821 nan 8.290 nan 0.000 0.432 66 R N 1.176 121.515 120.500 -0.269 0.000 3.444 66 R HA 0.870 5.210 4.340 0.000 0.000 0.255 66 R C -0.100 176.116 176.300 -0.139 0.000 1.246 66 R CA -0.337 55.666 56.100 -0.162 0.000 0.990 66 R CB 0.570 30.798 30.300 -0.120 0.000 1.503 66 R HN 0.914 nan 8.270 nan 0.000 0.449 67 G N 1.117 109.867 108.800 -0.082 0.000 2.213 67 G HA2 0.174 4.134 3.960 0.000 0.000 0.249 67 G HA3 0.174 4.134 3.960 0.000 0.000 0.249 67 G C -1.602 173.289 174.900 -0.015 0.000 2.618 67 G CA -0.580 44.491 45.100 -0.049 0.000 0.788 67 G HN 0.800 nan 8.290 nan 0.000 0.498 68 K N 1.325 121.725 120.400 -0.001 0.000 2.351 68 K HA -0.142 4.178 4.320 0.000 0.000 0.247 68 K C 0.046 176.653 176.600 0.012 0.000 1.174 68 K CA 0.751 57.045 56.287 0.011 0.000 1.214 68 K CB 0.411 32.914 32.500 0.006 0.000 0.740 68 K HN 0.461 nan 8.250 nan 0.000 0.513 69 K N 3.671 124.087 120.400 0.026 0.000 2.295 69 K HA 0.427 4.747 4.320 0.000 0.000 0.239 69 K C 0.432 177.062 176.600 0.050 0.000 0.991 69 K CA -1.152 55.153 56.287 0.030 0.000 0.845 69 K CB 0.916 33.431 32.500 0.025 0.000 1.197 69 K HN 0.661 nan 8.250 nan 0.000 0.441 70 I N -0.355 120.244 120.570 0.048 0.000 4.411 70 I HA 0.475 4.645 4.170 0.000 0.000 0.208 70 I C -0.161 176.004 176.117 0.080 0.000 1.580 70 I CA -0.753 60.587 61.300 0.066 0.000 0.988 70 I CB 0.426 38.457 38.000 0.052 0.000 1.771 70 I HN 0.552 nan 8.210 nan 0.000 0.768 71 L N -1.677 119.596 121.223 0.083 0.000 2.964 71 L HA 0.233 4.573 4.340 0.000 0.000 0.313 71 L C -0.387 176.529 176.870 0.077 0.000 0.813 71 L CA -0.408 54.477 54.840 0.074 0.000 1.100 71 L CB 0.827 42.936 42.059 0.083 0.000 1.701 71 L HN 0.565 nan 8.230 nan 0.000 0.348 72 V N -0.454 119.499 119.914 0.064 0.000 6.864 72 V HA 0.690 4.810 4.120 0.000 0.000 0.260 72 V C 1.107 177.227 176.094 0.043 0.000 1.672 72 V CA 1.037 63.361 62.300 0.041 0.000 0.602 72 V CB 0.560 32.387 31.823 0.007 0.000 1.589 72 V HN 1.334 nan 8.190 nan 0.000 0.353 73 S N -0.626 115.042 115.700 -0.053 0.000 4.147 73 S HA -0.205 4.265 4.470 0.000 0.000 0.262 73 S C -0.055 174.263 174.600 -0.470 0.000 1.860 73 S CA 0.548 58.604 58.200 -0.240 0.000 4.237 73 S CB -1.422 61.692 63.200 -0.142 0.000 0.208 73 S HN 1.256 nan 8.310 nan 0.000 0.454 74 K N 0.575 120.675 120.400 -0.500 0.000 5.562 74 K HA -0.039 4.281 4.320 0.000 0.000 0.886 74 K C -1.625 174.560 176.600 -0.691 0.000 2.047 74 K CA 1.050 57.117 56.287 -0.367 0.000 1.538 74 K CB -1.587 30.792 32.500 -0.202 0.000 2.666 74 K HN 0.535 nan 8.250 nan 0.000 0.211 75 F N 3.422 123.411 119.950 0.066 0.000 2.359 75 F HA 0.331 4.858 4.527 0.000 0.000 0.369 75 F C 0.410 176.255 175.800 0.075 0.000 1.084 75 F CA -0.631 57.406 58.000 0.061 0.000 1.096 75 F CB 1.241 40.268 39.000 0.046 0.000 1.335 75 F HN 0.065 nan 8.300 nan 0.000 0.457 76 K N 2.391 122.861 120.400 0.118 0.000 2.206 76 K HA 0.849 5.169 4.320 0.000 0.000 0.264 76 K C -0.579 176.069 176.600 0.080 0.000 0.967 76 K CA -0.762 55.572 56.287 0.078 0.000 0.844 76 K CB 2.024 34.533 32.500 0.016 0.000 1.099 76 K HN 0.570 nan 8.250 nan 0.000 0.441 77 A N 3.132 125.994 122.820 0.071 0.000 2.343 77 A HA 0.555 4.875 4.320 0.000 0.000 0.316 77 A C -1.040 176.554 177.584 0.015 0.000 1.104 77 A CA -0.650 51.419 52.037 0.053 0.000 0.768 77 A CB 1.149 20.192 19.000 0.071 0.000 1.213 77 A HN 0.546 nan 8.150 nan 0.000 0.456 78 K N 2.748 123.152 120.400 0.005 0.000 2.498 78 K HA 0.676 4.996 4.320 0.000 0.000 0.254 78 K C -1.237 175.357 176.600 -0.011 0.000 0.933 78 K CA -0.376 55.901 56.287 -0.017 0.000 0.806 78 K CB 2.075 34.563 32.500 -0.019 0.000 1.301 78 K HN 0.443 nan 8.250 nan 0.000 0.432 79 V N 1.312 121.213 119.914 -0.021 0.000 4.491 79 V HA 0.205 4.325 4.120 0.000 0.000 0.164 79 V C -0.698 175.404 176.094 0.013 0.000 1.146 79 V CA 0.662 62.961 62.300 -0.001 0.000 1.322 79 V CB -0.099 31.727 31.823 0.005 0.000 1.741 79 V HN 0.898 nan 8.190 nan 0.000 0.542 80 Q N -0.156 119.660 119.800 0.026 0.000 1.918 80 Q HA -0.121 4.219 4.340 0.000 0.000 0.262 80 Q C -1.408 174.648 176.000 0.093 0.000 0.753 80 Q CA 0.307 56.156 55.803 0.076 0.000 0.422 80 Q CB -2.196 26.577 28.738 0.059 0.000 0.640 80 Q HN 0.829 nan 8.270 nan 0.000 0.324 81 Y N 2.833 123.138 120.300 0.008 0.000 2.747 81 Y HA 0.710 5.260 4.550 0.000 0.000 0.362 81 Y C -1.216 174.689 175.900 0.009 0.000 1.026 81 Y CA -0.690 57.415 58.100 0.008 0.000 1.135 81 Y CB 0.566 39.029 38.460 0.006 0.000 1.175 81 Y HN 0.418 nan 8.280 nan 0.000 0.643 82 R N 4.708 125.059 120.500 -0.248 0.000 2.515 82 R HA 0.547 4.887 4.340 0.000 0.000 0.291 82 R C -1.708 174.489 176.300 -0.171 0.000 1.046 82 R CA -0.485 55.493 56.100 -0.203 0.000 0.914 82 R CB 1.315 31.575 30.300 -0.066 0.000 1.191 82 R HN 0.767 nan 8.270 nan 0.000 0.435 83 R N 2.381 122.773 120.500 -0.180 0.000 2.888 83 R HA 0.601 4.941 4.340 0.000 0.000 0.266 83 R C -1.058 175.202 176.300 -0.066 0.000 1.020 83 R CA -1.011 55.023 56.100 -0.111 0.000 0.963 83 R CB 1.958 32.179 30.300 -0.132 0.000 1.197 83 R HN 0.443 nan 8.270 nan 0.000 0.481 84 K N 0.264 120.647 120.400 -0.028 0.000 2.635 84 K HA 0.142 4.462 4.320 0.000 0.000 0.266 84 K C -0.519 176.096 176.600 0.025 0.000 1.033 84 K CA -0.312 55.971 56.287 -0.007 0.000 0.919 84 K CB 1.565 34.070 32.500 0.008 0.000 1.289 84 K HN 0.461 nan 8.250 nan 0.000 0.463 85 K N 1.547 121.953 120.400 0.010 0.000 2.276 85 K HA 0.063 4.383 4.320 0.000 0.000 0.198 85 K C 1.068 177.695 176.600 0.046 0.000 1.052 85 K CA 0.717 57.025 56.287 0.036 0.000 0.984 85 K CB 0.220 32.726 32.500 0.011 0.000 0.836 85 K HN 0.774 nan 8.250 nan 0.000 0.490 86 G N 2.562 111.342 108.800 -0.033 0.000 2.684 86 G HA2 -0.221 3.739 3.960 0.000 0.000 0.234 86 G HA3 -0.221 3.739 3.960 0.000 0.000 0.234 86 G C -0.496 174.186 174.900 -0.363 0.000 0.749 86 G CA 1.063 46.068 45.100 -0.159 0.000 0.969 86 G HN 0.452 nan 8.290 nan 0.000 0.568 87 H N -1.499 117.628 119.070 0.096 0.000 3.298 87 H HA 0.191 4.747 4.556 -0.000 0.000 0.328 87 H C -0.338 175.122 175.328 0.221 0.000 1.278 87 H CA -0.841 55.299 56.048 0.153 0.000 1.609 87 H CB 0.857 30.726 29.762 0.180 0.000 2.082 87 H HN 0.399 nan 8.280 nan 0.000 0.465 88 R N 2.656 123.317 120.500 0.269 0.000 2.198 88 R HA 0.298 4.638 4.340 0.000 0.000 0.339 88 R C -0.374 176.110 176.300 0.307 0.000 1.020 88 R CA -0.542 55.708 56.100 0.251 0.000 0.864 88 R CB 0.793 31.171 30.300 0.130 0.000 1.105 88 R HN 0.437 nan 8.270 nan 0.000 0.463 89 Q N 6.044 126.123 119.800 0.465 0.000 2.222 89 Q HA 0.450 4.790 4.340 0.000 0.000 0.252 89 Q C -2.253 173.928 176.000 0.302 0.000 0.926 89 Q CA -1.631 54.364 55.803 0.321 0.000 0.899 89 Q CB 1.882 30.694 28.738 0.123 0.000 1.250 89 Q HN 0.465 nan 8.270 nan 0.000 0.441 90 P HA 0.111 nan 4.420 nan 0.000 0.330 90 P C -1.238 176.214 177.300 0.253 0.000 1.107 90 P CA -0.060 63.156 63.100 0.194 0.000 1.224 90 P CB 0.769 32.542 31.700 0.123 0.000 1.303 91 Y N 0.413 120.741 120.300 0.046 0.000 2.696 91 Y HA -0.188 4.362 4.550 -0.000 0.000 0.037 91 Y C 0.089 176.003 175.900 0.023 0.000 1.904 91 Y CA 0.335 58.449 58.100 0.023 0.000 1.277 91 Y CB -1.917 36.557 38.460 0.024 0.000 1.935 91 Y HN -0.011 nan 8.280 nan 0.000 0.281 92 T N 5.318 119.784 114.554 -0.146 0.000 2.905 92 T HA 0.026 4.376 4.350 0.000 0.000 0.299 92 T C 0.324 175.118 174.700 0.158 0.000 1.024 92 T CA 0.910 63.000 62.100 -0.016 0.000 1.151 92 T CB 0.346 69.153 68.868 -0.103 0.000 0.987 92 T HN 0.661 nan 8.240 nan 0.000 0.535 93 E N 3.030 123.307 120.200 0.128 0.000 2.961 93 E HA 0.696 5.046 4.350 0.000 0.000 0.254 93 E C -0.916 175.731 176.600 0.078 0.000 1.192 93 E CA -0.908 55.567 56.400 0.125 0.000 1.069 93 E CB 0.768 30.516 29.700 0.079 0.000 1.338 93 E HN 0.598 nan 8.360 nan 0.000 0.596 94 L N 2.202 123.455 121.223 0.049 0.000 3.141 94 L HA 0.188 4.528 4.340 0.000 0.000 0.254 94 L C -1.915 174.959 176.870 0.007 0.000 0.951 94 L CA -0.417 54.443 54.840 0.032 0.000 1.138 94 L CB 1.066 43.154 42.059 0.050 0.000 1.685 94 L HN 0.384 nan 8.230 nan 0.000 0.556 95 L N 5.757 126.976 121.223 -0.005 0.000 2.282 95 L HA 0.515 4.855 4.340 0.000 0.000 0.287 95 L C -0.185 176.680 176.870 -0.008 0.000 1.075 95 L CA 0.407 55.236 54.840 -0.019 0.000 0.839 95 L CB 0.530 42.572 42.059 -0.027 0.000 1.219 95 L HN 0.421 nan 8.230 nan 0.000 0.434 96 I N 3.531 124.098 120.570 -0.006 0.000 2.797 96 I HA 0.377 4.547 4.170 0.000 0.000 0.310 96 I C -0.121 175.999 176.117 0.004 0.000 0.990 96 I CA -0.843 60.473 61.300 0.026 0.000 1.228 96 I CB 1.337 39.343 38.000 0.009 0.000 1.406 96 I HN 0.441 nan 8.210 nan 0.000 0.534 97 K N 3.999 124.413 120.400 0.022 0.000 2.507 97 K HA 0.235 4.555 4.320 0.000 0.000 0.252 97 K C -0.706 175.905 176.600 0.019 0.000 0.943 97 K CA -0.591 55.704 56.287 0.013 0.000 0.808 97 K CB 1.216 33.725 32.500 0.014 0.000 1.142 97 K HN 0.443 nan 8.250 nan 0.000 0.426 98 E N 5.848 126.055 120.200 0.013 0.000 2.349 98 E HA 0.137 4.487 4.350 0.000 0.000 0.265 98 E C -0.344 176.268 176.600 0.021 0.000 1.064 98 E CA -0.216 56.193 56.400 0.016 0.000 0.886 98 E CB 0.636 30.346 29.700 0.017 0.000 1.036 98 E HN 0.597 nan 8.360 nan 0.000 0.413 99 I N 2.416 122.999 120.570 0.021 0.000 4.049 99 I HA 0.123 4.293 4.170 0.000 0.000 0.237 99 I C 1.628 177.758 176.117 0.023 0.000 1.076 99 I CA 0.603 61.916 61.300 0.021 0.000 1.610 99 I CB -1.142 36.869 38.000 0.018 0.000 1.544 99 I HN 0.629 nan 8.210 nan 0.000 0.458 100 R N 0.404 120.918 120.500 0.023 0.000 2.841 100 R HA 0.730 5.070 4.340 0.000 0.000 0.098 100 R C 0.191 176.510 176.300 0.031 0.000 0.781 100 R CA -0.329 55.785 56.100 0.025 0.000 0.587 100 R CB -0.004 30.307 30.300 0.019 0.000 0.551 100 R HN 0.194 nan 8.270 nan 0.000 0.341 101 G N 0.000 108.816 108.800 0.027 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 45.118 45.100 0.030 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925