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 1p4b_1_L DATA FIRST_RESID 0 DATA SEQUENCE ADAVVTQEXS ALTTSPGETV TLTcRSSTXG AVTTXXXXSN YASWVQEKPD DATA SEQUENCE HLFTGLIGGX XXXXXXXTNN RAPGVPARFS GSLIGXXDKA ALTITGAQTE DATA SEQUENCE DEAIYFcALW YSXXXXXXXX XXXXXXXXXX XXXXXNHWVF GGGTKLTVL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.525 177.584 -0.098 0.000 1.274 0 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 0 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 1 D N 0.939 121.278 120.400 -0.102 0.000 2.423 1 D HA 0.640 5.280 4.640 -0.001 0.000 0.255 1 D C 0.382 176.571 176.300 -0.185 0.000 1.174 1 D CA 0.310 54.230 54.000 -0.133 0.000 1.008 1 D CB 0.728 41.511 40.800 -0.028 0.000 1.101 1 D HN 0.969 nan 8.370 nan 0.000 0.516 2 A N -0.202 122.394 122.820 -0.372 0.000 2.346 2 A HA 0.497 4.816 4.320 -0.001 0.000 0.252 2 A C -0.162 177.328 177.584 -0.156 0.000 1.089 2 A CA -0.692 51.137 52.037 -0.346 0.000 0.797 2 A CB 0.360 18.948 19.000 -0.687 0.000 1.047 2 A HN 0.396 nan 8.150 nan 0.000 0.494 3 V N 1.358 121.238 119.914 -0.057 0.000 2.435 3 V HA 0.408 4.527 4.120 -0.001 0.000 0.290 3 V C -0.270 175.866 176.094 0.071 0.000 1.030 3 V CA -0.510 61.802 62.300 0.021 0.000 0.881 3 V CB 1.400 33.238 31.823 0.024 0.000 0.983 3 V HN 0.581 nan 8.190 nan 0.000 0.445 4 V N 3.908 123.887 119.914 0.108 0.000 2.370 4 V HA 0.468 4.587 4.120 -0.001 0.000 0.283 4 V C 0.227 176.389 176.094 0.113 0.000 1.023 4 V CA -0.202 62.174 62.300 0.127 0.000 0.857 4 V CB 1.749 33.661 31.823 0.148 0.000 0.985 4 V HN 0.982 nan 8.190 nan 0.000 0.443 5 T N 5.717 120.330 114.554 0.099 0.000 2.797 5 T HA 0.594 4.944 4.350 -0.001 0.000 0.279 5 T C -0.495 174.268 174.700 0.105 0.000 0.991 5 T CA -0.562 61.596 62.100 0.097 0.000 0.979 5 T CB 1.489 70.405 68.868 0.081 0.000 0.943 5 T HN 0.687 nan 8.240 nan 0.000 0.444 6 Q N 1.519 121.387 119.800 0.114 0.000 2.433 6 Q HA 0.460 4.799 4.340 -0.001 0.000 0.279 6 Q C -0.490 175.573 176.000 0.105 0.000 1.105 6 Q CA -1.071 54.811 55.803 0.132 0.000 0.815 6 Q CB 2.158 30.988 28.738 0.154 0.000 1.403 6 Q HN 0.557 nan 8.270 nan 0.000 0.435 10 A N 1.066 123.899 122.820 0.022 0.000 2.475 10 A HA 0.870 5.190 4.320 -0.001 0.000 0.301 10 A C -1.930 175.658 177.584 0.006 0.000 1.059 10 A CA -0.302 51.743 52.037 0.014 0.000 0.710 10 A CB 1.536 20.543 19.000 0.011 0.000 1.288 10 A HN 0.213 nan 8.150 nan 0.000 0.408 11 L N 0.330 121.550 121.223 -0.004 0.000 2.434 11 L HA 0.797 5.137 4.340 -0.001 0.000 0.260 11 L C -0.291 176.564 176.870 -0.025 0.000 0.983 11 L CA 0.192 55.020 54.840 -0.020 0.000 0.820 11 L CB 2.578 44.612 42.059 -0.041 0.000 1.361 11 L HN 0.813 nan 8.230 nan 0.000 0.410 12 T N 0.577 115.113 114.554 -0.029 0.000 2.893 12 T HA 0.772 5.121 4.350 -0.001 0.000 0.293 12 T C -0.675 174.002 174.700 -0.038 0.000 1.027 12 T CA -0.467 61.617 62.100 -0.028 0.000 0.988 12 T CB 2.119 70.976 68.868 -0.018 0.000 1.043 12 T HN 0.674 nan 8.240 nan 0.000 0.461 13 T N 0.644 115.174 114.554 -0.040 0.000 2.647 13 T HA 0.809 5.159 4.350 -0.001 0.000 0.295 13 T C -1.503 173.174 174.700 -0.039 0.000 1.126 13 T CA -0.450 61.622 62.100 -0.047 0.000 1.040 13 T CB 1.261 70.088 68.868 -0.069 0.000 1.472 13 T HN 0.834 nan 8.240 nan 0.000 0.500 14 S N 0.772 116.447 115.700 -0.043 0.000 2.588 14 S HA 0.747 5.217 4.470 -0.001 0.000 0.275 14 S C -3.223 171.351 174.600 -0.043 0.000 1.130 14 S CA -1.452 56.727 58.200 -0.036 0.000 0.855 14 S CB 1.252 64.434 63.200 -0.030 0.000 1.116 14 S HN 0.570 nan 8.310 nan 0.000 0.472 15 P HA 0.228 nan 4.420 nan 0.000 0.263 15 P C 1.193 178.465 177.300 -0.046 0.000 1.175 15 P CA 1.874 64.949 63.100 -0.042 0.000 0.761 15 P CB -0.015 31.666 31.700 -0.031 0.000 0.794 16 G N 1.131 109.896 108.800 -0.057 0.000 2.267 16 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 16 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 16 G C 0.361 175.223 174.900 -0.062 0.000 0.998 16 G CA -0.068 44.998 45.100 -0.057 0.000 0.620 16 G HN 0.508 nan 8.290 nan 0.000 0.529 17 E N 0.555 120.716 120.200 -0.065 0.000 2.351 17 E HA 0.589 4.938 4.350 -0.001 0.000 0.255 17 E C 0.155 176.703 176.600 -0.087 0.000 1.188 17 E CA 0.131 56.491 56.400 -0.067 0.000 0.940 17 E CB 0.569 30.234 29.700 -0.060 0.000 1.094 17 E HN 0.182 nan 8.360 nan 0.000 0.474 18 T N 0.255 114.758 114.554 -0.085 0.000 2.829 18 T HA 0.511 4.861 4.350 -0.001 0.000 0.280 18 T C -0.734 173.904 174.700 -0.104 0.000 0.999 18 T CA -0.554 61.485 62.100 -0.102 0.000 0.983 18 T CB 1.488 70.304 68.868 -0.087 0.000 0.968 18 T HN 0.189 nan 8.240 nan 0.000 0.446 19 V N 2.304 122.139 119.914 -0.132 0.000 3.049 19 V HA 0.762 4.882 4.120 -0.001 0.000 0.309 19 V C -1.143 174.858 176.094 -0.155 0.000 1.148 19 V CA -0.362 61.859 62.300 -0.133 0.000 0.990 19 V CB 2.729 34.463 31.823 -0.149 0.000 1.039 19 V HN 0.931 nan 8.190 nan 0.000 0.430 20 T N 6.708 121.183 114.554 -0.132 0.000 2.847 20 T HA 0.564 4.913 4.350 -0.001 0.000 0.291 20 T C -0.704 173.918 174.700 -0.130 0.000 0.998 20 T CA -0.180 61.837 62.100 -0.138 0.000 0.967 20 T CB 0.833 69.650 68.868 -0.084 0.000 0.954 20 T HN 0.525 nan 8.240 nan 0.000 0.441 21 L N 4.049 125.145 121.223 -0.211 0.000 2.289 21 L HA 0.588 4.927 4.340 -0.001 0.000 0.285 21 L C 1.104 177.995 176.870 0.035 0.000 1.049 21 L CA -0.686 54.074 54.840 -0.133 0.000 0.804 21 L CB 1.209 43.091 42.059 -0.295 0.000 1.195 21 L HN 0.673 nan 8.230 nan 0.000 0.428 22 T N -0.981 113.701 114.554 0.213 0.000 2.949 22 T HA 0.570 4.920 4.350 -0.001 0.000 0.287 22 T C -0.653 174.290 174.700 0.406 0.000 1.034 22 T CA -0.778 61.509 62.100 0.311 0.000 1.018 22 T CB 1.950 70.918 68.868 0.166 0.000 1.135 22 T HN 0.610 nan 8.240 nan 0.000 0.532 23 c N 1.665 120.447 118.600 0.304 0.000 2.505 23 c HA 0.767 5.337 4.570 -0.001 0.000 0.342 23 c C -0.377 173.781 174.090 0.114 0.000 1.121 23 c CA -0.659 55.766 56.329 0.160 0.000 1.306 23 c CB 0.257 42.780 42.510 0.021 0.000 1.897 23 c HN 1.159 nan 8.230 nan 0.000 0.446 24 R N 3.267 123.826 120.500 0.099 0.000 2.540 24 R HA 0.734 5.074 4.340 -0.001 0.000 0.287 24 R C -0.505 175.851 176.300 0.093 0.000 0.980 24 R CA 0.110 56.263 56.100 0.088 0.000 0.966 24 R CB 1.512 31.860 30.300 0.080 0.000 1.106 24 R HN 0.716 nan 8.270 nan 0.000 0.480 25 S N 1.240 116.998 115.700 0.097 0.000 2.473 25 S HA 0.189 4.658 4.470 -0.001 0.000 0.307 25 S C 0.611 175.269 174.600 0.097 0.000 1.094 25 S CA -0.309 57.973 58.200 0.136 0.000 1.070 25 S CB 1.254 64.561 63.200 0.177 0.000 1.019 25 S HN 0.764 nan 8.310 nan 0.000 0.480 26 S N 3.053 118.797 115.700 0.073 0.000 2.555 26 S HA 0.011 4.480 4.470 -0.001 0.000 0.230 26 S C 1.045 175.658 174.600 0.021 0.000 0.978 26 S CA 0.755 58.974 58.200 0.032 0.000 0.934 26 S CB -0.847 62.354 63.200 0.002 0.000 0.766 26 S HN 0.926 nan 8.310 nan 0.000 0.533 30 A N -0.716 122.126 122.820 0.037 0.000 2.531 30 A HA 0.506 4.826 4.320 -0.001 0.000 0.236 30 A C 0.719 178.321 177.584 0.031 0.000 1.062 30 A CA 0.166 52.223 52.037 0.033 0.000 0.760 30 A CB 0.160 19.173 19.000 0.023 0.000 0.995 30 A HN 1.417 nan 8.150 nan 0.000 0.501 31 V N 1.966 121.898 119.914 0.029 0.000 2.881 31 V HA 0.495 4.615 4.120 -0.001 0.000 0.303 31 V C 0.956 177.043 176.094 -0.012 0.000 1.070 31 V CA 0.347 62.652 62.300 0.009 0.000 1.074 31 V CB 1.435 33.272 31.823 0.023 0.000 1.012 31 V HN 1.100 nan 8.190 nan 0.000 0.482 32 T N 1.305 115.829 114.554 -0.050 0.000 2.804 32 T HA 0.495 4.844 4.350 -0.001 0.000 0.290 32 T C 0.021 174.643 174.700 -0.130 0.000 1.099 32 T CA 0.062 62.121 62.100 -0.069 0.000 1.011 32 T CB 1.698 70.529 68.868 -0.063 0.000 1.291 32 T HN 0.948 nan 8.240 nan 0.000 0.523 39 N N 0.756 119.328 118.700 -0.213 0.000 2.412 39 N HA 0.176 4.916 4.740 -0.001 0.000 0.184 39 N C -0.758 174.786 175.510 0.057 0.000 1.101 39 N CA -0.051 52.921 53.050 -0.130 0.000 0.881 39 N CB -0.128 38.225 38.487 -0.222 0.000 0.969 39 N HN 0.340 nan 8.380 nan 0.000 0.459 40 Y N 0.022 120.318 120.300 -0.007 0.000 3.007 40 Y HA -0.308 4.241 4.550 -0.001 0.000 0.212 40 Y C 0.669 176.678 175.900 0.181 0.000 1.180 40 Y CA -0.207 57.933 58.100 0.068 0.000 1.076 40 Y CB -2.446 36.025 38.460 0.019 0.000 1.254 40 Y HN 0.061 nan 8.280 nan 0.000 0.534 41 A N 0.442 123.359 122.820 0.160 0.000 2.598 41 A HA 0.337 4.657 4.320 -0.001 0.000 0.239 41 A C 0.626 178.283 177.584 0.121 0.000 1.032 41 A CA 1.018 53.119 52.037 0.106 0.000 0.760 41 A CB 0.131 19.181 19.000 0.084 0.000 0.946 41 A HN 0.415 nan 8.150 nan 0.000 0.512 42 S N 0.657 116.330 115.700 -0.045 0.000 2.569 42 S HA 0.707 5.177 4.470 -0.001 0.000 0.280 42 S C -1.378 173.133 174.600 -0.149 0.000 1.111 42 S CA -0.358 57.831 58.200 -0.019 0.000 0.887 42 S CB 1.064 64.178 63.200 -0.142 0.000 1.095 42 S HN 0.693 nan 8.310 nan 0.000 0.476 43 W N 1.458 122.809 121.300 0.084 0.000 2.839 43 W HA 0.630 5.290 4.660 -0.001 0.000 0.334 43 W C -0.763 175.826 176.519 0.116 0.000 1.064 43 W CA -0.765 56.665 57.345 0.142 0.000 1.236 43 W CB 1.504 31.055 29.460 0.152 0.000 1.405 43 W HN 0.551 nan 8.180 nan 0.000 0.478 44 V N 0.571 120.726 119.914 0.401 0.000 2.735 44 V HA 0.613 4.732 4.120 -0.001 0.000 0.310 44 V C -0.717 175.481 176.094 0.174 0.000 1.061 44 V CA -1.155 61.303 62.300 0.265 0.000 0.913 44 V CB 1.699 33.702 31.823 0.300 0.000 1.005 44 V HN 0.627 nan 8.190 nan 0.000 0.428 45 Q N 2.606 122.369 119.800 -0.061 0.000 2.307 45 Q HA 0.463 4.803 4.340 -0.001 0.000 0.262 45 Q C -0.688 175.093 176.000 -0.365 0.000 0.961 45 Q CA -0.378 55.195 55.803 -0.385 0.000 0.882 45 Q CB 1.702 30.128 28.738 -0.521 0.000 1.264 45 Q HN 0.978 nan 8.270 nan 0.000 0.446 46 E N 4.491 124.419 120.200 -0.454 0.000 2.113 46 E HA 0.273 4.622 4.350 -0.001 0.000 0.273 46 E C -1.214 175.125 176.600 -0.434 0.000 0.924 46 E CA -0.363 55.636 56.400 -0.669 0.000 0.764 46 E CB 1.044 30.381 29.700 -0.605 0.000 1.104 46 E HN 0.484 nan 8.360 nan 0.000 0.406 47 K N 4.013 124.190 120.400 -0.371 0.000 2.139 47 K HA 0.437 4.756 4.320 -0.001 0.000 0.243 47 K C -2.481 173.993 176.600 -0.210 0.000 0.983 47 K CA -2.201 53.949 56.287 -0.228 0.000 0.890 47 K CB 1.191 33.597 32.500 -0.158 0.000 1.090 47 K HN 0.357 nan 8.250 nan 0.000 0.445 48 P HA -0.100 nan 4.420 nan 0.000 0.267 48 P C -0.627 176.573 177.300 -0.166 0.000 1.195 48 P CA 0.952 63.953 63.100 -0.164 0.000 0.773 48 P CB 0.289 31.924 31.700 -0.107 0.000 0.837 49 D N 0.632 120.898 120.400 -0.223 0.000 3.103 49 D HA -0.208 4.431 4.640 -0.001 0.000 0.211 49 D C -0.470 175.799 176.300 -0.052 0.000 1.100 49 D CA 0.864 54.781 54.000 -0.138 0.000 0.961 49 D CB -2.523 38.246 40.800 -0.052 0.000 1.093 49 D HN 0.723 nan 8.370 nan 0.000 0.427 50 H N -2.605 116.454 119.070 -0.018 0.000 2.741 50 H HA -0.214 4.341 4.556 -0.001 0.000 0.305 50 H C -0.102 175.252 175.328 0.044 0.000 1.169 50 H CA 0.589 56.659 56.048 0.037 0.000 1.144 50 H CB -1.040 28.842 29.762 0.201 0.000 1.397 50 H HN 0.241 nan 8.280 nan 0.000 0.409 51 L N 1.245 122.441 121.223 -0.046 0.000 2.342 51 L HA 0.315 4.655 4.340 -0.001 0.000 0.285 51 L C -0.534 176.242 176.870 -0.156 0.000 1.095 51 L CA 0.046 54.877 54.840 -0.015 0.000 0.843 51 L CB -0.462 41.569 42.059 -0.047 0.000 1.201 51 L HN 0.112 nan 8.230 nan 0.000 0.445 52 F N 3.251 123.199 119.950 -0.004 0.000 2.421 52 F HA 0.665 5.191 4.527 -0.001 0.000 0.337 52 F C 0.700 176.480 175.800 -0.034 0.000 1.105 52 F CA -0.266 57.721 58.000 -0.022 0.000 1.049 52 F CB 1.919 40.898 39.000 -0.035 0.000 1.139 52 F HN 0.369 nan 8.300 nan 0.000 0.479 53 T N 1.417 116.029 114.554 0.097 0.000 2.993 53 T HA 0.531 4.880 4.350 -0.001 0.000 0.312 53 T C -0.166 174.548 174.700 0.024 0.000 1.115 53 T CA -0.948 61.171 62.100 0.032 0.000 1.027 53 T CB 1.688 70.533 68.868 -0.038 0.000 1.116 53 T HN 0.830 nan 8.240 nan 0.000 0.464 54 G N 1.212 110.025 108.800 0.021 0.000 2.395 54 G HA2 0.567 4.527 3.960 -0.001 0.000 0.283 54 G HA3 0.567 4.527 3.960 -0.001 0.000 0.283 54 G C 0.368 175.253 174.900 -0.025 0.000 1.178 54 G CA -0.519 44.596 45.100 0.025 0.000 0.837 54 G HN 0.694 nan 8.290 nan 0.000 0.518 55 L N 1.580 122.798 121.223 -0.009 0.000 2.541 55 L HA 0.417 4.757 4.340 -0.001 0.000 0.187 55 L C 0.279 177.157 176.870 0.013 0.000 1.098 55 L CA 0.128 54.905 54.840 -0.104 0.000 0.846 55 L CB 0.031 41.951 42.059 -0.232 0.000 1.151 55 L HN 0.273 nan 8.230 nan 0.000 0.492 56 I N 0.277 120.930 120.570 0.139 0.000 2.509 56 I HA 0.539 4.709 4.170 -0.001 0.000 0.293 56 I C -0.273 175.966 176.117 0.202 0.000 1.020 56 I CA -0.244 61.171 61.300 0.191 0.000 1.088 56 I CB 1.523 39.692 38.000 0.282 0.000 1.267 56 I HN 0.026 nan 8.210 nan 0.000 0.430 57 G N 2.702 111.592 108.800 0.151 0.000 2.617 57 G HA2 0.632 4.592 3.960 -0.001 0.000 0.306 57 G HA3 0.632 4.592 3.960 -0.001 0.000 0.306 57 G C -0.131 174.866 174.900 0.162 0.000 1.360 57 G CA -0.174 45.003 45.100 0.128 0.000 0.983 57 G HN 1.029 nan 8.290 nan 0.000 0.496 68 N N 1.091 119.862 118.700 0.119 0.000 2.547 68 N HA 0.192 4.932 4.740 -0.001 0.000 0.285 68 N C -1.243 174.320 175.510 0.087 0.000 1.600 68 N CA -0.509 52.600 53.050 0.099 0.000 0.872 68 N CB 0.610 39.138 38.487 0.068 0.000 1.412 68 N HN 0.207 nan 8.380 nan 0.000 0.489 69 N N 1.379 120.139 118.700 0.100 0.000 2.342 69 N HA 0.250 4.989 4.740 -0.001 0.000 0.293 69 N C -0.821 174.738 175.510 0.082 0.000 1.026 69 N CA -0.437 52.662 53.050 0.081 0.000 0.857 69 N CB 2.387 40.920 38.487 0.078 0.000 1.256 69 N HN 0.150 nan 8.380 nan 0.000 0.484 70 R N 0.899 121.441 120.500 0.069 0.000 2.298 70 R HA 0.309 4.648 4.340 -0.001 0.000 0.310 70 R C 0.008 176.336 176.300 0.047 0.000 1.068 70 R CA -0.420 55.718 56.100 0.065 0.000 0.957 70 R CB 0.716 31.059 30.300 0.072 0.000 1.003 70 R HN 0.600 nan 8.270 nan 0.000 0.454 71 A N 7.353 130.193 122.820 0.034 0.000 2.473 71 A HA 0.175 4.494 4.320 -0.001 0.000 0.282 71 A C -1.878 175.717 177.584 0.019 0.000 1.163 71 A CA -1.270 50.780 52.037 0.022 0.000 0.827 71 A CB -0.388 18.618 19.000 0.010 0.000 1.098 71 A HN 0.500 nan 8.150 nan 0.000 0.515 72 P HA -0.136 nan 4.420 nan 0.000 0.261 72 P C 1.020 178.332 177.300 0.020 0.000 1.133 72 P CA 2.030 65.143 63.100 0.022 0.000 0.756 72 P CB 0.051 31.761 31.700 0.017 0.000 0.726 73 G N 1.192 110.008 108.800 0.027 0.000 2.195 73 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.224 73 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.224 73 G C -0.024 174.899 174.900 0.038 0.000 0.990 73 G CA -0.116 45.001 45.100 0.028 0.000 0.639 73 G HN 0.603 nan 8.290 nan 0.000 0.514 74 V N 2.902 122.840 119.914 0.040 0.000 2.488 74 V HA 0.403 4.523 4.120 -0.001 0.000 0.277 74 V C -1.352 174.825 176.094 0.139 0.000 1.046 74 V CA -1.167 61.168 62.300 0.057 0.000 0.986 74 V CB 1.211 33.039 31.823 0.008 0.000 0.989 74 V HN 0.150 nan 8.190 nan 0.000 0.475 75 P HA 0.009 nan 4.420 nan 0.000 0.261 75 P C 0.545 177.984 177.300 0.232 0.000 1.173 75 P CA 0.194 63.429 63.100 0.224 0.000 0.760 75 P CB 0.623 32.486 31.700 0.272 0.000 0.783 76 A N 4.762 127.649 122.820 0.111 0.000 2.225 76 A HA -0.198 4.121 4.320 -0.001 0.000 0.215 76 A C 1.859 179.459 177.584 0.028 0.000 1.164 76 A CA 1.066 53.148 52.037 0.075 0.000 0.710 76 A CB -0.807 18.216 19.000 0.038 0.000 0.780 76 A HN 0.666 nan 8.150 nan 0.000 0.473 77 R N -1.910 118.564 120.500 -0.043 0.000 2.280 77 R HA 0.071 4.410 4.340 -0.001 0.000 0.207 77 R C -0.596 175.545 176.300 -0.265 0.000 1.043 77 R CA 0.253 56.236 56.100 -0.194 0.000 1.006 77 R CB -0.383 29.726 30.300 -0.318 0.000 0.885 77 R HN 0.330 nan 8.270 nan 0.000 0.467 78 F N 2.275 122.207 119.950 -0.029 0.000 2.411 78 F HA 0.275 4.801 4.527 -0.001 0.000 0.355 78 F C 0.524 176.294 175.800 -0.049 0.000 1.117 78 F CA -0.341 57.631 58.000 -0.047 0.000 1.139 78 F CB 1.495 40.489 39.000 -0.011 0.000 1.120 78 F HN 0.079 nan 8.300 nan 0.000 0.493 79 S N 1.891 117.641 115.700 0.083 0.000 2.627 79 S HA 0.986 5.455 4.470 -0.001 0.000 0.283 79 S C -0.595 173.996 174.600 -0.015 0.000 1.127 79 S CA -0.707 57.514 58.200 0.035 0.000 0.863 79 S CB 2.033 65.234 63.200 0.001 0.000 1.121 79 S HN 0.897 nan 8.310 nan 0.000 0.479 80 G N -0.054 108.754 108.800 0.014 0.000 2.660 80 G HA2 0.781 4.740 3.960 -0.001 0.000 0.294 80 G HA3 0.781 4.740 3.960 -0.001 0.000 0.294 80 G C -0.853 174.084 174.900 0.062 0.000 1.369 80 G CA -0.247 44.868 45.100 0.024 0.000 0.912 80 G HN 1.814 nan 8.290 nan 0.000 0.479 81 S N -0.828 114.924 115.700 0.087 0.000 2.669 81 S HA 0.634 5.104 4.470 -0.001 0.000 0.266 81 S C -1.618 173.039 174.600 0.095 0.000 1.149 81 S CA -0.958 57.287 58.200 0.074 0.000 0.842 81 S CB 0.757 63.980 63.200 0.039 0.000 1.160 81 S HN 0.743 nan 8.310 nan 0.000 0.487 82 L N 1.469 122.732 121.223 0.066 0.000 2.322 82 L HA 0.685 5.024 4.340 -0.001 0.000 0.281 82 L C -1.063 175.836 176.870 0.049 0.000 1.014 82 L CA -0.909 53.971 54.840 0.066 0.000 0.815 82 L CB 1.400 43.485 42.059 0.042 0.000 1.247 82 L HN 0.578 nan 8.230 nan 0.000 0.421 83 I N 1.421 122.025 120.570 0.056 0.000 2.647 83 I HA 0.489 4.659 4.170 -0.001 0.000 0.295 83 I C 0.779 176.921 176.117 0.041 0.000 1.078 83 I CA -0.453 60.871 61.300 0.040 0.000 1.048 83 I CB 1.261 39.282 38.000 0.036 0.000 1.239 83 I HN 0.731 nan 8.210 nan 0.000 0.421 88 K N 0.337 120.775 120.400 0.063 0.000 2.444 88 K HA 0.895 5.215 4.320 -0.001 0.000 0.252 88 K C -0.807 175.861 176.600 0.115 0.000 0.993 88 K CA -1.005 55.335 56.287 0.088 0.000 0.847 88 K CB 2.543 35.103 32.500 0.100 0.000 1.340 88 K HN -0.034 nan 8.250 nan 0.000 0.446 89 A N 0.735 123.652 122.820 0.162 0.000 2.304 89 A HA 0.773 5.093 4.320 -0.001 0.000 0.301 89 A C -0.940 176.872 177.584 0.379 0.000 1.132 89 A CA -0.401 51.784 52.037 0.246 0.000 0.819 89 A CB 0.856 20.001 19.000 0.242 0.000 1.094 89 A HN 0.676 nan 8.150 nan 0.000 0.492 90 A N 1.268 124.291 122.820 0.339 0.000 2.422 90 A HA 0.645 4.964 4.320 -0.001 0.000 0.302 90 A C -1.270 176.273 177.584 -0.068 0.000 1.041 90 A CA -0.426 51.724 52.037 0.189 0.000 0.708 90 A CB 1.227 20.270 19.000 0.071 0.000 1.257 90 A HN 1.635 nan 8.150 nan 0.000 0.414 91 L N 1.668 122.579 121.223 -0.521 0.000 2.313 91 L HA 0.814 5.154 4.340 -0.001 0.000 0.283 91 L C -0.511 176.109 176.870 -0.417 0.000 1.013 91 L CA 0.389 54.772 54.840 -0.761 0.000 0.816 91 L CB 1.968 43.053 42.059 -1.623 0.000 1.236 91 L HN 0.624 nan 8.230 nan 0.000 0.419 92 T N 6.317 120.723 114.554 -0.246 0.000 2.824 92 T HA 0.585 4.935 4.350 -0.001 0.000 0.282 92 T C -0.264 174.325 174.700 -0.184 0.000 0.993 92 T CA -0.166 61.821 62.100 -0.189 0.000 0.967 92 T CB 1.098 69.891 68.868 -0.126 0.000 0.960 92 T HN 0.441 nan 8.240 nan 0.000 0.441 93 I N 2.935 123.365 120.570 -0.234 0.000 2.330 93 I HA 0.232 4.402 4.170 -0.001 0.000 0.286 93 I C 0.265 176.234 176.117 -0.245 0.000 1.025 93 I CA -0.569 60.534 61.300 -0.329 0.000 1.197 93 I CB 1.181 38.941 38.000 -0.400 0.000 1.358 93 I HN 0.512 nan 8.210 nan 0.000 0.467 94 T N 5.121 119.545 114.554 -0.217 0.000 2.875 94 T HA 0.394 4.744 4.350 -0.001 0.000 0.307 94 T C 0.662 175.269 174.700 -0.154 0.000 1.013 94 T CA -0.173 61.836 62.100 -0.152 0.000 0.970 94 T CB 0.330 69.131 68.868 -0.112 0.000 0.986 94 T HN 1.013 nan 8.240 nan 0.000 0.536 95 G N 2.705 111.420 108.800 -0.142 0.000 2.871 95 G HA2 0.111 4.071 3.960 -0.001 0.000 0.262 95 G HA3 0.111 4.071 3.960 -0.001 0.000 0.262 95 G C 0.175 174.986 174.900 -0.149 0.000 1.126 95 G CA -0.584 44.443 45.100 -0.123 0.000 1.130 95 G HN 1.040 nan 8.290 nan 0.000 0.549 96 A N 0.291 123.020 122.820 -0.151 0.000 2.521 96 A HA 0.599 4.918 4.320 -0.001 0.000 0.237 96 A C 0.708 178.230 177.584 -0.103 0.000 1.087 96 A CA 0.869 52.815 52.037 -0.153 0.000 0.777 96 A CB 0.347 19.272 19.000 -0.125 0.000 1.035 96 A HN 0.925 nan 8.150 nan 0.000 0.510 97 Q N -1.585 118.167 119.800 -0.079 0.000 2.495 97 Q HA 0.376 4.715 4.340 -0.001 0.000 0.287 97 Q C 0.880 176.871 176.000 -0.015 0.000 1.078 97 Q CA -0.097 55.681 55.803 -0.042 0.000 0.793 97 Q CB 1.569 30.286 28.738 -0.035 0.000 1.459 97 Q HN 0.856 nan 8.270 nan 0.000 0.422 98 T N -2.106 112.444 114.554 -0.006 0.000 2.833 98 T HA -0.198 4.151 4.350 -0.001 0.000 0.269 98 T C 1.399 176.111 174.700 0.021 0.000 1.054 98 T CA 1.720 63.823 62.100 0.004 0.000 1.135 98 T CB -0.126 68.742 68.868 0.000 0.000 0.869 98 T HN 0.728 nan 8.240 nan 0.000 0.466 99 E N 1.905 122.123 120.200 0.029 0.000 2.268 99 E HA -0.158 4.192 4.350 -0.001 0.000 0.195 99 E C 0.846 177.497 176.600 0.084 0.000 0.995 99 E CA 1.066 57.494 56.400 0.045 0.000 0.836 99 E CB -0.578 29.151 29.700 0.048 0.000 0.763 99 E HN 0.416 nan 8.360 nan 0.000 0.491 100 D N 1.737 122.203 120.400 0.109 0.000 2.390 100 D HA -0.065 4.575 4.640 -0.001 0.000 0.235 100 D C 0.126 176.562 176.300 0.226 0.000 1.040 100 D CA 0.451 54.577 54.000 0.210 0.000 0.923 100 D CB -0.372 40.516 40.800 0.146 0.000 0.886 100 D HN 0.459 nan 8.370 nan 0.000 0.532 101 E N 0.463 120.739 120.200 0.126 0.000 2.129 101 E HA 0.393 4.742 4.350 -0.001 0.000 0.283 101 E C -0.549 176.110 176.600 0.097 0.000 1.080 101 E CA -0.369 56.097 56.400 0.110 0.000 0.867 101 E CB 0.367 30.096 29.700 0.048 0.000 1.056 101 E HN 0.108 nan 8.360 nan 0.000 0.404 102 A N 4.358 127.273 122.820 0.159 0.000 2.457 102 A HA 0.415 4.734 4.320 -0.001 0.000 0.305 102 A C -1.403 176.190 177.584 0.015 0.000 1.110 102 A CA -0.850 51.183 52.037 -0.008 0.000 0.616 102 A CB 0.641 19.527 19.000 -0.190 0.000 1.371 102 A HN 0.554 nan 8.150 nan 0.000 0.525 103 I N 0.678 121.137 120.570 -0.184 0.000 2.359 103 I HA 0.431 4.600 4.170 -0.001 0.000 0.294 103 I C -1.338 174.547 176.117 -0.387 0.000 0.987 103 I CA -0.341 60.839 61.300 -0.200 0.000 1.225 103 I CB 1.048 38.880 38.000 -0.280 0.000 1.366 103 I HN 0.535 nan 8.210 nan 0.000 0.466 104 Y N 5.548 125.709 120.300 -0.232 0.000 2.335 104 Y HA 0.482 5.031 4.550 -0.000 0.000 0.338 104 Y C -0.469 175.368 175.900 -0.106 0.000 0.977 104 Y CA -0.636 57.443 58.100 -0.036 0.000 1.114 104 Y CB 1.161 39.708 38.460 0.146 0.000 1.182 104 Y HN 0.288 nan 8.280 nan 0.000 0.463 105 F N 2.196 122.350 119.950 0.340 0.000 2.469 105 F HA 0.530 5.057 4.527 -0.001 0.000 0.332 105 F C 0.137 176.038 175.800 0.169 0.000 1.103 105 F CA -0.969 57.186 58.000 0.258 0.000 0.979 105 F CB 1.192 40.307 39.000 0.193 0.000 1.137 105 F HN 0.461 nan 8.300 nan 0.000 0.463 106 c N 2.947 121.608 118.600 0.101 0.000 2.397 106 c HA 0.954 5.524 4.570 -0.001 0.000 0.343 106 c C -0.521 173.488 174.090 -0.135 0.000 1.188 106 c CA -0.268 55.756 56.329 -0.509 0.000 1.992 106 c CB 0.153 42.064 42.510 -1.000 0.000 2.358 106 c HN 0.964 nan 8.230 nan 0.000 0.518 107 A N 5.278 127.917 122.820 -0.301 0.000 2.402 107 A HA 0.729 5.049 4.320 -0.001 0.000 0.291 107 A C -1.552 176.029 177.584 -0.004 0.000 1.051 107 A CA -0.367 51.477 52.037 -0.322 0.000 0.716 107 A CB 0.716 19.173 19.000 -0.906 0.000 1.223 107 A HN 0.721 nan 8.150 nan 0.000 0.425 108 L N 1.961 123.252 121.223 0.113 0.000 2.334 108 L HA 0.578 4.918 4.340 -0.001 0.000 0.272 108 L C -0.202 176.670 176.870 0.004 0.000 1.020 108 L CA -0.740 54.136 54.840 0.059 0.000 0.812 108 L CB 1.432 43.365 42.059 -0.209 0.000 1.264 108 L HN 0.823 nan 8.230 nan 0.000 0.439 109 W N 3.118 124.039 121.300 -0.633 0.000 2.529 109 W HA 0.345 5.005 4.660 -0.001 0.000 0.321 109 W C -1.587 174.407 176.519 -0.876 0.000 1.047 109 W CA -0.544 56.199 57.345 -1.005 0.000 1.216 109 W CB 1.388 30.067 29.460 -1.301 0.000 1.357 109 W HN 0.439 nan 8.180 nan 0.000 0.489 110 Y N 5.718 125.294 120.300 -1.206 0.000 2.726 110 Y HA 0.248 4.797 4.550 -0.001 0.000 0.367 110 Y C 0.787 176.105 175.900 -0.970 0.000 1.038 110 Y CA 0.015 57.570 58.100 -0.908 0.000 1.174 110 Y CB 0.225 38.250 38.460 -0.725 0.000 1.265 110 Y HN 0.545 nan 8.280 nan 0.000 0.622 136 H N -2.533 115.592 119.070 -1.575 0.000 3.005 136 H HA 0.347 4.902 4.556 -0.001 0.000 0.311 136 H C -1.958 173.022 175.328 -0.580 0.000 1.366 136 H CA -0.608 54.995 56.048 -0.742 0.000 1.210 136 H CB -0.153 29.447 29.762 -0.272 0.000 1.894 136 H HN 0.026 nan 8.280 nan 0.000 0.520 137 W N 0.987 122.284 121.300 -0.004 0.000 2.512 137 W HA 0.601 5.260 4.660 -0.001 0.000 0.335 137 W C -0.478 176.008 176.519 -0.055 0.000 1.088 137 W CA -0.804 56.529 57.345 -0.020 0.000 1.236 137 W CB 2.056 31.494 29.460 -0.036 0.000 1.307 137 W HN 0.379 nan 8.180 nan 0.000 0.567 138 V N 3.337 123.382 119.914 0.219 0.000 2.525 138 V HA 0.354 4.473 4.120 -0.001 0.000 0.299 138 V C -0.700 175.446 176.094 0.086 0.000 1.034 138 V CA -1.186 61.225 62.300 0.186 0.000 0.863 138 V CB 0.844 32.811 31.823 0.240 0.000 0.999 138 V HN 0.326 nan 8.190 nan 0.000 0.423 139 F N 2.319 122.355 119.950 0.144 0.000 2.384 139 F HA 0.649 5.176 4.527 -0.001 0.000 0.338 139 F C 1.303 177.178 175.800 0.125 0.000 1.103 139 F CA 0.193 58.250 58.000 0.095 0.000 1.157 139 F CB 1.384 40.389 39.000 0.008 0.000 1.167 139 F HN 0.618 nan 8.300 nan 0.000 0.529 140 G N 0.940 109.960 108.800 0.366 0.000 2.599 140 G HA2 0.348 4.307 3.960 -0.001 0.000 0.264 140 G HA3 0.348 4.307 3.960 -0.001 0.000 0.264 140 G C 0.992 176.113 174.900 0.369 0.000 1.200 140 G CA -0.310 44.957 45.100 0.278 0.000 0.896 140 G HN 0.914 nan 8.290 nan 0.000 0.536 141 G N -1.264 107.698 108.800 0.269 0.000 2.679 141 G HA2 0.457 4.417 3.960 -0.001 0.000 0.212 141 G HA3 0.457 4.417 3.960 -0.001 0.000 0.212 141 G C 1.001 176.070 174.900 0.282 0.000 1.137 141 G CA 0.973 46.241 45.100 0.280 0.000 0.787 141 G HN 1.973 nan 8.290 nan 0.000 0.534 142 G N -1.930 106.963 108.800 0.155 0.000 2.719 142 G HA2 0.129 4.088 3.960 -0.001 0.000 0.686 142 G HA3 0.129 4.088 3.960 -0.001 0.000 0.686 142 G C -0.582 174.243 174.900 -0.124 0.000 1.201 142 G CA -0.351 44.556 45.100 -0.322 0.000 0.768 142 G HN 0.587 nan 8.290 nan 0.000 0.629 143 T N 1.896 116.386 114.554 -0.106 0.000 2.847 143 T HA 0.507 4.857 4.350 -0.001 0.000 0.291 143 T C 0.129 174.846 174.700 0.028 0.000 0.998 143 T CA -0.555 61.556 62.100 0.018 0.000 0.967 143 T CB 1.467 70.396 68.868 0.102 0.000 0.954 143 T HN 0.733 nan 8.240 nan 0.000 0.441 144 K N 3.479 123.884 120.400 0.009 0.000 2.312 144 K HA 0.444 4.764 4.320 -0.001 0.000 0.287 144 K C -0.910 175.720 176.600 0.050 0.000 1.062 144 K CA -0.773 55.530 56.287 0.027 0.000 0.934 144 K CB 0.136 32.639 32.500 0.005 0.000 1.027 144 K HN 0.426 nan 8.250 nan 0.000 0.478 145 L N 4.156 125.440 121.223 0.101 0.000 2.296 145 L HA 0.488 4.828 4.340 -0.001 0.000 0.286 145 L C -0.892 176.007 176.870 0.049 0.000 1.023 145 L CA 0.236 55.108 54.840 0.054 0.000 0.812 145 L CB 1.733 43.809 42.059 0.028 0.000 1.223 145 L HN 0.684 nan 8.230 nan 0.000 0.421 146 T N 4.500 119.062 114.554 0.012 0.000 2.771 146 T HA 0.489 4.839 4.350 -0.001 0.000 0.281 146 T C -0.560 174.138 174.700 -0.004 0.000 0.982 146 T CA -0.354 61.751 62.100 0.008 0.000 0.978 146 T CB 1.396 70.265 68.868 0.001 0.000 0.930 146 T HN 0.313 nan 8.240 nan 0.000 0.447 147 V N 5.721 125.636 119.914 0.001 0.000 2.257 147 V HA 0.244 4.364 4.120 -0.001 0.000 0.269 147 V C 0.274 176.362 176.094 -0.010 0.000 1.040 147 V CA -0.815 61.480 62.300 -0.010 0.000 0.813 147 V CB 0.396 32.217 31.823 -0.005 0.000 1.065 147 V HN 0.700 nan 8.190 nan 0.000 0.457 148 L N 0.000 121.215 121.223 -0.013 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 148 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 148 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502