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 3ktb_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIEIFDPAX CcPTGLcGTN INPELXRIAV VIESLKKQGI IVTRHNLRDE DATA SEQUENCE PQVYVSNKTV NDFLQKHGAD ALPITLVDGE IAVSQTYPTT KQXSEWTGVN DATA SEQUENCE L 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.586 176.600 -0.023 0.000 0.988 2 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 3 K N 3.624 123.992 120.400 -0.054 0.000 2.297 3 K HA 0.345 4.665 4.320 0.000 0.000 0.286 3 K C -0.801 175.749 176.600 -0.084 0.000 1.053 3 K CA -0.190 56.069 56.287 -0.047 0.000 0.940 3 K CB 0.419 32.896 32.500 -0.039 0.000 1.019 3 K HN 0.455 nan 8.250 nan 0.000 0.475 4 I N 3.394 123.936 120.570 -0.046 0.000 2.404 4 I HA 0.287 4.458 4.170 0.000 0.000 0.293 4 I C -0.415 175.687 176.117 -0.025 0.000 0.992 4 I CA -0.595 60.675 61.300 -0.051 0.000 1.149 4 I CB 1.827 39.854 38.000 0.044 0.000 1.315 4 I HN 0.647 nan 8.210 nan 0.000 0.446 5 E N 6.877 127.069 120.200 -0.013 0.000 2.278 5 E HA 0.557 4.907 4.350 0.000 0.000 0.272 5 E C -1.647 174.988 176.600 0.058 0.000 0.890 5 E CA -0.573 55.821 56.400 -0.010 0.000 0.770 5 E CB 2.165 31.894 29.700 0.048 0.000 1.212 5 E HN 0.524 nan 8.360 nan 0.000 0.415 6 I N 4.628 125.173 120.570 -0.041 0.000 2.406 6 I HA 0.325 4.495 4.170 0.000 0.000 0.290 6 I C -0.901 175.212 176.117 -0.006 0.000 0.999 6 I CA -0.738 60.612 61.300 0.084 0.000 1.124 6 I CB 1.130 39.203 38.000 0.122 0.000 1.289 6 I HN 0.488 nan 8.210 nan 0.000 0.441 7 F N 4.520 124.517 119.950 0.078 0.000 2.313 7 F HA 0.291 4.818 4.527 0.000 0.000 0.369 7 F C 0.652 176.598 175.800 0.243 0.000 1.109 7 F CA -0.717 57.348 58.000 0.108 0.000 1.132 7 F CB 0.562 39.481 39.000 -0.134 0.000 1.291 7 F HN 0.414 nan 8.300 nan 0.000 0.496 8 D N 4.645 125.293 120.400 0.413 0.000 2.360 8 D HA 0.168 4.808 4.640 0.000 0.000 0.242 8 D C -2.089 174.415 176.300 0.340 0.000 1.184 8 D CA -0.986 53.224 54.000 0.351 0.000 0.930 8 D CB 0.790 41.761 40.800 0.285 0.000 1.161 8 D HN 0.140 nan 8.370 nan 0.000 0.447 9 P HA 0.067 nan 4.420 nan 0.000 0.274 9 P C -0.564 176.785 177.300 0.082 0.000 1.264 9 P CA -0.272 62.903 63.100 0.125 0.000 0.795 9 P CB 0.308 32.067 31.700 0.098 0.000 1.064 13 c N -2.185 116.427 118.600 0.020 0.000 3.306 13 c HA 0.583 5.153 4.570 0.000 0.000 0.335 13 c C -2.188 171.912 174.090 0.017 0.000 1.382 13 c CA -0.964 55.374 56.329 0.015 0.000 1.254 13 c CB 0.130 42.645 42.510 0.008 0.000 1.555 13 c HN 0.030 nan 8.230 nan 0.000 0.463 14 P HA -0.027 nan 4.420 nan 0.000 0.220 14 P C 1.385 178.684 177.300 -0.002 0.000 1.148 14 P CA 2.705 65.809 63.100 0.007 0.000 0.803 14 P CB 0.040 31.736 31.700 -0.006 0.000 0.782 15 T N -6.300 108.247 114.554 -0.012 0.000 3.040 15 T HA 0.355 4.705 4.350 0.000 0.000 0.250 15 T C 1.554 176.238 174.700 -0.027 0.000 1.058 15 T CA 0.444 62.524 62.100 -0.033 0.000 0.988 15 T CB -0.536 68.305 68.868 -0.044 0.000 0.993 15 T HN 0.187 nan 8.240 nan 0.000 0.519 16 G N 1.759 110.560 108.800 0.001 0.000 2.155 16 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 16 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 16 G C 0.371 175.272 174.900 0.002 0.000 0.983 16 G CA 0.380 45.488 45.100 0.014 0.000 0.676 16 G HN 0.599 nan 8.290 nan 0.000 0.528 17 L N 0.689 121.906 121.223 -0.010 0.000 2.912 17 L HA 0.184 4.524 4.340 0.000 0.000 0.240 17 L C 2.267 179.133 176.870 -0.005 0.000 1.262 17 L CA -0.183 54.650 54.840 -0.012 0.000 1.058 17 L CB -0.387 41.659 42.059 -0.023 0.000 1.383 17 L HN 0.435 nan 8.230 nan 0.000 0.512 18 c N -0.792 117.809 118.600 0.001 0.000 2.543 18 c HA 0.146 4.716 4.570 0.000 0.000 0.281 18 c C 1.957 176.048 174.090 0.003 0.000 1.276 18 c CA 0.089 56.420 56.329 0.002 0.000 1.700 18 c CB -1.267 41.247 42.510 0.006 0.000 2.093 18 c HN 0.569 nan 8.230 nan 0.000 0.488 19 G N 0.988 109.791 108.800 0.006 0.000 2.583 19 G HA2 0.349 4.309 3.960 0.000 0.000 0.275 19 G HA3 0.349 4.309 3.960 0.000 0.000 0.275 19 G C 1.066 175.968 174.900 0.005 0.000 1.342 19 G CA 0.739 45.843 45.100 0.006 0.000 1.030 19 G HN 0.503 nan 8.290 nan 0.000 0.520 20 T N -0.939 113.618 114.554 0.005 0.000 2.904 20 T HA -0.044 4.306 4.350 0.000 0.000 0.267 20 T C 0.787 175.490 174.700 0.005 0.000 1.059 20 T CA 0.574 62.677 62.100 0.004 0.000 1.137 20 T CB -0.091 68.779 68.868 0.004 0.000 0.879 20 T HN 0.301 nan 8.240 nan 0.000 0.467 21 N N 1.794 120.499 118.700 0.007 0.000 2.439 21 N HA 0.421 5.161 4.740 0.000 0.000 0.249 21 N C -1.194 174.322 175.510 0.009 0.000 1.003 21 N CA -0.391 52.664 53.050 0.009 0.000 0.942 21 N CB 1.092 39.586 38.487 0.012 0.000 1.115 21 N HN 0.229 nan 8.380 nan 0.000 0.505 22 I N 2.126 122.699 120.570 0.006 0.000 2.352 22 I HA 0.021 4.191 4.170 0.000 0.000 0.290 22 I C 0.838 176.959 176.117 0.008 0.000 1.036 22 I CA -0.385 60.916 61.300 0.003 0.000 1.336 22 I CB 0.233 38.232 38.000 -0.002 0.000 1.407 22 I HN 0.296 nan 8.210 nan 0.000 0.497 23 N N 9.270 127.977 118.700 0.012 0.000 2.420 23 N HA 0.154 4.894 4.740 0.000 0.000 0.262 23 N C -1.854 173.661 175.510 0.009 0.000 1.144 23 N CA -1.715 51.348 53.050 0.021 0.000 0.952 23 N CB 1.303 39.815 38.487 0.041 0.000 1.081 23 N HN 0.236 nan 8.380 nan 0.000 0.480 24 P HA -0.098 nan 4.420 nan 0.000 0.218 24 P C 0.842 178.143 177.300 0.001 0.000 1.148 24 P CA 0.977 64.079 63.100 0.003 0.000 0.822 24 P CB 0.477 32.183 31.700 0.009 0.000 0.784 25 E N -0.553 119.662 120.200 0.025 0.000 2.106 25 E HA -0.031 4.319 4.350 0.000 0.000 0.192 25 E C 1.228 177.791 176.600 -0.062 0.000 0.984 25 E CA 0.416 56.838 56.400 0.037 0.000 0.806 25 E CB -0.545 29.237 29.700 0.136 0.000 0.750 25 E HN 0.299 nan 8.360 nan 0.000 0.458 29 I N 2.230 122.719 120.570 -0.134 0.000 2.394 29 I HA 0.039 4.209 4.170 0.000 0.000 0.251 29 I C 2.084 178.120 176.117 -0.135 0.000 1.136 29 I CA 1.948 63.156 61.300 -0.153 0.000 1.425 29 I CB -0.049 37.770 38.000 -0.302 0.000 1.079 29 I HN 0.430 nan 8.210 nan 0.000 0.425 30 A N -0.456 122.276 122.820 -0.147 0.000 1.902 30 A HA -0.161 4.159 4.320 0.000 0.000 0.217 30 A C 2.387 179.932 177.584 -0.066 0.000 1.181 30 A CA 2.111 54.088 52.037 -0.101 0.000 0.623 30 A CB -1.209 17.735 19.000 -0.092 0.000 0.818 30 A HN 0.282 nan 8.150 nan 0.000 0.443 31 V N -0.414 119.465 119.914 -0.059 0.000 2.295 31 V HA -0.237 3.883 4.120 0.000 0.000 0.246 31 V C 2.583 178.656 176.094 -0.035 0.000 1.049 31 V CA 1.966 64.241 62.300 -0.041 0.000 1.024 31 V CB -0.771 31.030 31.823 -0.036 0.000 0.648 31 V HN 0.373 nan 8.190 nan 0.000 0.447 32 V N -0.095 119.796 119.914 -0.038 0.000 2.287 32 V HA -0.291 3.830 4.120 0.000 0.000 0.248 32 V C 2.165 178.247 176.094 -0.020 0.000 1.053 32 V CA 2.381 64.666 62.300 -0.026 0.000 1.027 32 V CB -0.475 31.335 31.823 -0.022 0.000 0.646 32 V HN 0.461 nan 8.190 nan 0.000 0.447 33 I N -0.114 120.439 120.570 -0.027 0.000 2.394 33 I HA -0.196 3.974 4.170 0.000 0.000 0.251 33 I C 2.548 178.650 176.117 -0.024 0.000 1.136 33 I CA 1.509 62.795 61.300 -0.023 0.000 1.425 33 I CB -0.291 37.687 38.000 -0.036 0.000 1.079 33 I HN 0.367 nan 8.210 nan 0.000 0.425 34 E N 1.044 121.227 120.200 -0.028 0.000 2.150 34 E HA -0.143 4.207 4.350 0.000 0.000 0.193 34 E C 2.146 178.735 176.600 -0.018 0.000 0.985 34 E CA 1.427 57.813 56.400 -0.024 0.000 0.814 34 E CB 0.015 29.699 29.700 -0.026 0.000 0.752 34 E HN 0.245 nan 8.360 nan 0.000 0.466 35 S N 0.038 115.728 115.700 -0.017 0.000 2.371 35 S HA -0.036 4.434 4.470 0.000 0.000 0.224 35 S C 1.854 176.449 174.600 -0.008 0.000 1.029 35 S CA 0.936 59.129 58.200 -0.013 0.000 0.978 35 S CB -0.270 62.922 63.200 -0.013 0.000 0.833 35 S HN 0.256 nan 8.310 nan 0.000 0.466 36 L N 1.468 122.688 121.223 -0.005 0.000 1.989 36 L HA -0.173 4.167 4.340 0.000 0.000 0.211 36 L C 2.570 179.438 176.870 -0.003 0.000 1.071 36 L CA 1.460 56.300 54.840 0.001 0.000 0.749 36 L CB -0.535 41.530 42.059 0.010 0.000 0.890 36 L HN 0.276 nan 8.230 nan 0.000 0.431 37 K N 0.559 120.953 120.400 -0.008 0.000 2.127 37 K HA -0.256 4.064 4.320 0.000 0.000 0.208 37 K C 2.111 178.706 176.600 -0.009 0.000 1.047 37 K CA 1.723 58.004 56.287 -0.011 0.000 0.927 37 K CB 0.022 32.512 32.500 -0.017 0.000 0.716 37 K HN 0.173 nan 8.250 nan 0.000 0.450 38 K N -0.262 120.132 120.400 -0.009 0.000 2.217 38 K HA -0.047 4.273 4.320 0.000 0.000 0.202 38 K C 1.764 178.361 176.600 -0.005 0.000 1.051 38 K CA 0.704 56.986 56.287 -0.007 0.000 0.952 38 K CB 0.245 32.740 32.500 -0.009 0.000 0.736 38 K HN 0.110 nan 8.250 nan 0.000 0.453 39 Q N -0.476 119.322 119.800 -0.003 0.000 2.482 39 Q HA 0.035 4.375 4.340 0.000 0.000 0.209 39 Q C 0.818 176.818 176.000 0.000 0.000 0.961 39 Q CA 0.822 56.624 55.803 -0.001 0.000 0.945 39 Q CB 0.613 29.353 28.738 0.002 0.000 1.012 39 Q HN 0.508 nan 8.270 nan 0.000 0.515 40 G N 0.994 109.793 108.800 -0.002 0.000 2.136 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 40 G C 0.062 174.962 174.900 -0.001 0.000 0.989 40 G CA 0.032 45.131 45.100 -0.002 0.000 0.682 40 G HN 0.349 nan 8.290 nan 0.000 0.522 41 I N 1.372 121.943 120.570 0.001 0.000 2.362 41 I HA 0.416 4.586 4.170 0.000 0.000 0.289 41 I C -0.081 176.036 176.117 -0.001 0.000 0.994 41 I CA -1.136 60.167 61.300 0.005 0.000 1.158 41 I CB 1.410 39.419 38.000 0.014 0.000 1.315 41 I HN -0.137 nan 8.210 nan 0.000 0.451 42 I N 7.639 128.206 120.570 -0.006 0.000 2.328 42 I HA 0.255 4.425 4.170 0.000 0.000 0.287 42 I C -0.057 176.046 176.117 -0.023 0.000 1.012 42 I CA -0.642 60.647 61.300 -0.019 0.000 1.195 42 I CB 1.394 39.379 38.000 -0.024 0.000 1.350 42 I HN 0.144 nan 8.210 nan 0.000 0.464 43 V N 6.348 126.245 119.914 -0.028 0.000 2.318 43 V HA 0.203 4.323 4.120 0.000 0.000 0.271 43 V C 0.668 176.710 176.094 -0.087 0.000 1.030 43 V CA -0.391 61.889 62.300 -0.033 0.000 0.844 43 V CB 1.172 32.995 31.823 0.000 0.000 1.015 43 V HN 0.737 nan 8.190 nan 0.000 0.460 44 T N 7.057 121.533 114.554 -0.130 0.000 2.870 44 T HA 0.313 4.663 4.350 0.000 0.000 0.300 44 T C 0.264 174.733 174.700 -0.386 0.000 0.989 44 T CA -0.029 61.922 62.100 -0.248 0.000 1.139 44 T CB 0.095 68.808 68.868 -0.259 0.000 0.920 44 T HN 0.826 nan 8.240 nan 0.000 0.537 45 R N 2.665 122.907 120.500 -0.430 0.000 2.803 45 R HA 0.562 4.903 4.340 0.000 0.000 0.276 45 R C -1.211 174.720 176.300 -0.614 0.000 0.978 45 R CA -1.007 54.822 56.100 -0.451 0.000 0.939 45 R CB 1.419 31.622 30.300 -0.162 0.000 1.179 45 R HN 0.561 nan 8.270 nan 0.000 0.472 46 H N 1.076 120.022 119.070 -0.206 0.000 2.622 46 H HA 0.298 4.854 4.556 0.000 0.000 0.363 46 H C -0.944 174.455 175.328 0.118 0.000 1.151 46 H CA -0.957 55.026 56.048 -0.108 0.000 1.184 46 H CB 2.192 31.761 29.762 -0.321 0.000 1.643 46 H HN 0.559 nan 8.280 nan 0.000 0.531 47 N N 2.409 121.275 118.700 0.276 0.000 2.446 47 N HA 0.010 4.750 4.740 0.000 0.000 0.265 47 N C 0.705 176.330 175.510 0.192 0.000 0.975 47 N CA -0.556 52.627 53.050 0.221 0.000 0.928 47 N CB 1.206 39.762 38.487 0.115 0.000 1.160 47 N HN 0.465 nan 8.380 nan 0.000 0.495 48 L N 4.459 125.702 121.223 0.034 0.000 2.129 48 L HA -0.007 4.334 4.340 0.000 0.000 0.212 48 L C 2.119 178.893 176.870 -0.161 0.000 1.087 48 L CA 1.725 56.330 54.840 -0.391 0.000 0.757 48 L CB -0.341 41.354 42.059 -0.606 0.000 0.896 48 L HN 0.688 nan 8.230 nan 0.000 0.434 49 R N -0.972 119.497 120.500 -0.052 0.000 2.152 49 R HA -0.126 4.214 4.340 0.000 0.000 0.232 49 R C 1.035 177.336 176.300 0.001 0.000 1.117 49 R CA 1.674 57.759 56.100 -0.024 0.000 0.981 49 R CB 0.004 30.303 30.300 -0.001 0.000 0.870 49 R HN 0.475 nan 8.270 nan 0.000 0.451 50 D N -0.980 119.438 120.400 0.031 0.000 2.454 50 D HA 0.019 4.659 4.640 0.000 0.000 0.214 50 D C -0.184 176.157 176.300 0.069 0.000 1.088 50 D CA 0.492 54.519 54.000 0.046 0.000 0.855 50 D CB 0.716 41.548 40.800 0.052 0.000 1.025 50 D HN 0.273 nan 8.370 nan 0.000 0.502 51 E N 1.120 121.385 120.200 0.109 0.000 4.044 51 E HA 0.124 4.474 4.350 0.000 0.000 0.216 51 E C -1.922 174.798 176.600 0.200 0.000 1.104 51 E CA -1.096 55.393 56.400 0.149 0.000 1.383 51 E CB 1.461 31.278 29.700 0.195 0.000 1.195 51 E HN 0.019 nan 8.360 nan 0.000 0.442 52 P HA -0.266 nan 4.420 nan 0.000 0.218 52 P C 1.415 178.819 177.300 0.172 0.000 1.149 52 P CA 1.276 64.418 63.100 0.070 0.000 0.817 52 P CB 0.310 32.014 31.700 0.007 0.000 0.785 53 Q N 0.112 119.989 119.800 0.129 0.000 2.167 53 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 53 Q C 2.113 178.183 176.000 0.117 0.000 0.970 53 Q CA 1.115 56.979 55.803 0.101 0.000 0.855 53 Q CB -1.798 26.976 28.738 0.059 0.000 0.911 53 Q HN 0.138 nan 8.270 nan 0.000 0.438 54 V N 0.617 120.606 119.914 0.124 0.000 2.759 54 V HA -0.206 3.914 4.120 0.000 0.000 0.256 54 V C 1.509 177.660 176.094 0.095 0.000 1.080 54 V CA 1.242 63.558 62.300 0.027 0.000 1.101 54 V CB -0.647 31.033 31.823 -0.239 0.000 0.698 54 V HN 0.331 nan 8.190 nan 0.000 0.477 55 Y N -1.260 119.101 120.300 0.102 0.000 2.509 55 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 55 Y C 2.215 178.123 175.900 0.013 0.000 1.133 55 Y CA 1.240 59.393 58.100 0.087 0.000 1.283 55 Y CB 0.084 38.607 38.460 0.104 0.000 1.001 55 Y HN 0.163 nan 8.280 nan 0.000 0.555 56 V N -1.183 118.825 119.914 0.157 0.000 2.575 56 V HA -0.166 3.955 4.120 0.000 0.000 0.242 56 V C 2.248 178.364 176.094 0.035 0.000 1.045 56 V CA 1.613 63.960 62.300 0.079 0.000 1.065 56 V CB -0.440 31.424 31.823 0.068 0.000 0.717 56 V HN 0.450 nan 8.190 nan 0.000 0.467 57 S N 0.227 115.947 115.700 0.033 0.000 2.406 57 S HA -0.075 4.395 4.470 0.000 0.000 0.228 57 S C 1.206 175.802 174.600 -0.007 0.000 1.020 57 S CA 0.642 58.849 58.200 0.012 0.000 0.965 57 S CB -0.604 62.604 63.200 0.014 0.000 0.798 57 S HN 0.567 nan 8.310 nan 0.000 0.488 58 N N 1.740 120.426 118.700 -0.023 0.000 2.416 58 N HA 0.130 4.870 4.740 0.000 0.000 0.265 58 N C 0.497 175.953 175.510 -0.090 0.000 1.195 58 N CA 0.075 53.087 53.050 -0.064 0.000 0.943 58 N CB 1.032 39.453 38.487 -0.109 0.000 1.115 58 N HN 0.255 nan 8.380 nan 0.000 0.481 59 K N 1.798 122.163 120.400 -0.058 0.000 2.057 59 K HA -0.046 4.274 4.320 0.000 0.000 0.207 59 K C 1.625 178.195 176.600 -0.051 0.000 1.049 59 K CA 1.507 57.770 56.287 -0.041 0.000 0.931 59 K CB 0.013 32.498 32.500 -0.025 0.000 0.714 59 K HN 0.501 nan 8.250 nan 0.000 0.440 60 T N 0.046 114.551 114.554 -0.081 0.000 2.708 60 T HA -0.112 4.238 4.350 0.000 0.000 0.266 60 T C 1.795 176.427 174.700 -0.114 0.000 1.037 60 T CA 1.406 63.454 62.100 -0.086 0.000 1.146 60 T CB -0.178 68.616 68.868 -0.124 0.000 0.865 60 T HN -0.066 nan 8.240 nan 0.000 0.435 61 V N 1.974 121.735 119.914 -0.255 0.000 2.358 61 V HA -0.166 3.954 4.120 0.000 0.000 0.246 61 V C 2.389 178.434 176.094 -0.081 0.000 1.047 61 V CA 1.875 63.985 62.300 -0.318 0.000 1.035 61 V CB -0.767 30.585 31.823 -0.784 0.000 0.658 61 V HN 0.507 nan 8.190 nan 0.000 0.452 62 N N 0.501 119.163 118.700 -0.064 0.000 2.069 62 N HA -0.218 4.522 4.740 0.000 0.000 0.191 62 N C 1.499 177.032 175.510 0.038 0.000 1.031 62 N CA 1.963 55.019 53.050 0.010 0.000 0.852 62 N CB -0.175 38.314 38.487 0.003 0.000 1.018 62 N HN 0.437 nan 8.380 nan 0.000 0.423 63 D N -0.679 119.745 120.400 0.040 0.000 2.144 63 D HA -0.132 4.508 4.640 0.000 0.000 0.200 63 D C 1.507 177.861 176.300 0.090 0.000 0.978 63 D CA 0.629 54.657 54.000 0.047 0.000 0.833 63 D CB -0.417 40.410 40.800 0.046 0.000 0.961 63 D HN 0.310 nan 8.370 nan 0.000 0.470 64 F N 1.097 121.040 119.950 -0.011 0.000 2.186 64 F HA -0.051 4.476 4.527 0.000 0.000 0.299 64 F C 2.182 178.036 175.800 0.090 0.000 1.090 64 F CA 0.848 58.889 58.000 0.068 0.000 1.307 64 F CB -0.104 38.920 39.000 0.039 0.000 1.019 64 F HN -0.114 nan 8.300 nan 0.000 0.489 65 L N -0.471 120.864 121.223 0.188 0.000 2.093 65 L HA -0.215 4.125 4.340 0.000 0.000 0.208 65 L C 2.497 179.370 176.870 0.006 0.000 1.085 65 L CA 0.929 55.835 54.840 0.111 0.000 0.755 65 L CB -0.787 41.348 42.059 0.126 0.000 0.904 65 L HN 0.145 nan 8.230 nan 0.000 0.435 66 Q N 0.211 120.000 119.800 -0.019 0.000 2.181 66 Q HA -0.268 4.072 4.340 0.000 0.000 0.205 66 Q C 2.081 177.996 176.000 -0.142 0.000 0.980 66 Q CA 1.552 57.319 55.803 -0.060 0.000 0.862 66 Q CB -0.158 28.550 28.738 -0.050 0.000 0.905 66 Q HN 0.490 nan 8.270 nan 0.000 0.429 67 K N -0.609 119.638 120.400 -0.256 0.000 2.166 67 K HA -0.066 4.254 4.320 0.000 0.000 0.201 67 K C 1.432 177.642 176.600 -0.649 0.000 1.052 67 K CA 0.778 56.766 56.287 -0.499 0.000 0.969 67 K CB 0.332 32.408 32.500 -0.707 0.000 0.761 67 K HN 0.227 nan 8.250 nan 0.000 0.459 68 H N -1.112 117.807 119.070 -0.253 0.000 3.046 68 H HA 0.233 4.789 4.556 0.000 0.000 0.262 68 H C 0.768 176.038 175.328 -0.097 0.000 1.044 68 H CA 0.555 56.473 56.048 -0.216 0.000 1.209 68 H CB 1.097 30.643 29.762 -0.359 0.000 1.507 68 H HN 0.382 nan 8.280 nan 0.000 0.507 69 G N 0.801 109.619 108.800 0.030 0.000 2.782 69 G HA2 -0.241 3.720 3.960 0.000 0.000 0.228 69 G HA3 -0.241 3.720 3.960 0.000 0.000 0.228 69 G C 1.052 175.998 174.900 0.078 0.000 1.372 69 G CA 0.251 45.375 45.100 0.040 0.000 0.862 69 G HN 0.428 nan 8.290 nan 0.000 0.547 70 A N -1.069 121.785 122.820 0.057 0.000 2.125 70 A HA 0.058 4.378 4.320 0.000 0.000 0.219 70 A C 1.981 179.608 177.584 0.071 0.000 1.156 70 A CA 2.303 54.379 52.037 0.065 0.000 0.671 70 A CB -0.405 18.614 19.000 0.031 0.000 0.794 70 A HN 0.730 nan 8.150 nan 0.000 0.459 71 D N 0.298 120.735 120.400 0.061 0.000 2.228 71 D HA -0.121 4.519 4.640 0.000 0.000 0.203 71 D C 1.999 178.340 176.300 0.068 0.000 0.988 71 D CA 1.396 55.428 54.000 0.054 0.000 0.864 71 D CB -0.228 40.600 40.800 0.047 0.000 0.928 71 D HN 0.491 nan 8.370 nan 0.000 0.469 72 A N -0.063 122.824 122.820 0.111 0.000 2.119 72 A HA 0.036 4.356 4.320 0.000 0.000 0.217 72 A C 1.169 178.827 177.584 0.124 0.000 1.153 72 A CA 0.167 52.297 52.037 0.155 0.000 0.692 72 A CB -0.213 18.984 19.000 0.328 0.000 0.799 72 A HN 0.166 nan 8.150 nan 0.000 0.458 73 L N 1.306 122.595 121.223 0.109 0.000 2.395 73 L HA 0.280 4.620 4.340 0.000 0.000 0.269 73 L C -2.043 174.823 176.870 -0.005 0.000 1.133 73 L CA -2.101 52.796 54.840 0.095 0.000 0.812 73 L CB 0.723 42.878 42.059 0.161 0.000 1.125 73 L HN 0.099 nan 8.230 nan 0.000 0.452 74 P HA 0.226 nan 4.420 nan 0.000 0.278 74 P C -0.864 176.411 177.300 -0.042 0.000 1.238 74 P CA -0.117 62.942 63.100 -0.068 0.000 0.794 74 P CB 1.137 32.610 31.700 -0.379 0.000 0.955 75 I N 1.833 122.442 120.570 0.064 0.000 2.377 75 I HA 0.234 4.404 4.170 0.000 0.000 0.293 75 I C 0.438 176.593 176.117 0.062 0.000 0.987 75 I CA -0.265 61.023 61.300 -0.020 0.000 1.185 75 I CB 1.502 39.428 38.000 -0.124 0.000 1.341 75 I HN 0.169 nan 8.210 nan 0.000 0.455 76 T N 7.239 121.791 114.554 -0.003 0.000 2.758 76 T HA 0.502 4.852 4.350 0.000 0.000 0.285 76 T C -0.086 174.571 174.700 -0.072 0.000 0.981 76 T CA -0.484 61.639 62.100 0.038 0.000 0.965 76 T CB 0.649 69.569 68.868 0.086 0.000 0.927 76 T HN 0.263 nan 8.240 nan 0.000 0.448 77 L N 3.418 124.623 121.223 -0.030 0.000 2.312 77 L HA 0.649 4.989 4.340 0.000 0.000 0.281 77 L C -0.404 176.339 176.870 -0.212 0.000 1.070 77 L CA -0.931 53.841 54.840 -0.114 0.000 0.805 77 L CB 1.245 43.296 42.059 -0.014 0.000 1.174 77 L HN 0.305 nan 8.230 nan 0.000 0.434 78 V N 2.117 121.838 119.914 -0.321 0.000 2.482 78 V HA 0.197 4.317 4.120 0.000 0.000 0.295 78 V C -0.513 175.401 176.094 -0.299 0.000 1.026 78 V CA -0.552 61.475 62.300 -0.455 0.000 0.856 78 V CB 1.451 32.727 31.823 -0.912 0.000 1.001 78 V HN 0.803 nan 8.190 nan 0.000 0.424 79 D N 4.580 124.855 120.400 -0.208 0.000 2.686 79 D HA -0.198 4.442 4.640 0.000 0.000 0.235 79 D C 1.353 177.588 176.300 -0.108 0.000 1.160 79 D CA 1.903 55.825 54.000 -0.130 0.000 0.645 79 D CB -0.925 39.804 40.800 -0.118 0.000 1.039 79 D HN 1.402 nan 8.370 nan 0.000 0.423 80 G N -0.346 108.395 108.800 -0.099 0.000 2.205 80 G HA2 -0.325 3.635 3.960 0.000 0.000 0.261 80 G HA3 -0.325 3.635 3.960 0.000 0.000 0.261 80 G C 0.131 174.970 174.900 -0.101 0.000 0.980 80 G CA 0.779 45.835 45.100 -0.075 0.000 0.632 80 G HN 0.718 nan 8.290 nan 0.000 0.533 81 E N -0.074 120.047 120.200 -0.133 0.000 2.263 81 E HA 0.711 5.061 4.350 0.000 0.000 0.264 81 E C -0.162 176.320 176.600 -0.196 0.000 0.923 81 E CA -1.475 54.837 56.400 -0.146 0.000 0.802 81 E CB 1.713 31.346 29.700 -0.113 0.000 1.228 81 E HN 0.217 nan 8.360 nan 0.000 0.417 82 I N 1.814 122.246 120.570 -0.230 0.000 2.587 82 I HA 0.035 4.205 4.170 0.000 0.000 0.284 82 I C 0.654 176.637 176.117 -0.223 0.000 1.134 82 I CA 0.325 61.442 61.300 -0.305 0.000 1.410 82 I CB 0.965 38.651 38.000 -0.523 0.000 1.392 82 I HN 0.817 nan 8.210 nan 0.000 0.545 83 A N 6.275 128.975 122.820 -0.200 0.000 2.070 83 A HA 0.430 4.750 4.320 0.000 0.000 0.202 83 A C 0.410 177.990 177.584 -0.006 0.000 1.277 83 A CA 0.295 52.264 52.037 -0.112 0.000 0.872 83 A CB 0.602 19.454 19.000 -0.246 0.000 0.933 83 A HN 0.433 nan 8.150 nan 0.000 0.475 84 V N -0.412 119.482 119.914 -0.035 0.000 2.888 84 V HA 0.670 4.790 4.120 0.000 0.000 0.309 84 V C -0.690 175.356 176.094 -0.080 0.000 1.114 84 V CA -0.462 61.841 62.300 0.005 0.000 0.940 84 V CB 1.714 33.602 31.823 0.109 0.000 1.021 84 V HN 0.237 nan 8.190 nan 0.000 0.426 85 S N 1.919 117.580 115.700 -0.064 0.000 2.538 85 S HA 0.595 5.065 4.470 0.000 0.000 0.288 85 S C 0.000 174.576 174.600 -0.040 0.000 1.108 85 S CA 0.018 58.182 58.200 -0.059 0.000 0.971 85 S CB 1.693 64.892 63.200 -0.001 0.000 1.041 85 S HN 0.895 nan 8.310 nan 0.000 0.483 86 Q N -0.126 119.640 119.800 -0.057 0.000 2.907 86 Q HA -0.178 4.162 4.340 0.000 0.000 0.164 86 Q C 0.024 175.956 176.000 -0.114 0.000 1.087 86 Q CA 1.921 57.688 55.803 -0.060 0.000 1.124 86 Q CB -2.097 26.630 28.738 -0.018 0.000 0.996 86 Q HN 0.944 nan 8.270 nan 0.000 1.040 87 T N -2.596 111.881 114.554 -0.127 0.000 2.916 87 T HA 0.678 5.028 4.350 0.000 0.000 0.292 87 T C -0.511 174.062 174.700 -0.212 0.000 1.064 87 T CA -0.786 61.235 62.100 -0.132 0.000 1.011 87 T CB 1.284 70.144 68.868 -0.013 0.000 1.152 87 T HN 0.127 nan 8.240 nan 0.000 0.510 88 Y N 1.189 121.523 120.300 0.057 0.000 2.304 88 Y HA 0.417 4.967 4.550 0.000 0.000 0.327 88 Y C -1.945 173.995 175.900 0.067 0.000 1.209 88 Y CA -1.844 56.295 58.100 0.067 0.000 1.299 88 Y CB -0.029 38.463 38.460 0.052 0.000 1.249 88 Y HN 0.478 nan 8.280 nan 0.000 0.519 89 P HA -0.055 nan 4.420 nan 0.000 0.264 89 P C -0.226 177.111 177.300 0.061 0.000 1.179 89 P CA 0.041 63.243 63.100 0.170 0.000 0.763 89 P CB 0.246 32.111 31.700 0.276 0.000 0.806 90 T N -0.876 113.655 114.554 -0.038 0.000 2.860 90 T HA 0.072 4.422 4.350 0.000 0.000 0.299 90 T C 1.264 175.896 174.700 -0.113 0.000 1.045 90 T CA -0.116 61.947 62.100 -0.062 0.000 1.071 90 T CB -0.007 68.811 68.868 -0.083 0.000 0.985 90 T HN 0.279 nan 8.240 nan 0.000 0.537 91 T N 0.520 115.024 114.554 -0.082 0.000 2.788 91 T HA -0.075 4.275 4.350 0.000 0.000 0.268 91 T C 1.866 176.481 174.700 -0.142 0.000 1.044 91 T CA 1.228 63.273 62.100 -0.091 0.000 1.139 91 T CB -0.277 68.556 68.868 -0.058 0.000 0.867 91 T HN 0.705 nan 8.240 nan 0.000 0.454 92 K N 0.898 121.208 120.400 -0.149 0.000 2.032 92 K HA -0.104 4.216 4.320 0.000 0.000 0.209 92 K C 1.242 177.655 176.600 -0.313 0.000 1.048 92 K CA 1.087 57.267 56.287 -0.179 0.000 0.927 92 K CB -0.098 32.316 32.500 -0.143 0.000 0.712 92 K HN 0.457 nan 8.250 nan 0.000 0.441 96 E N 0.804 120.890 120.200 -0.189 0.000 2.106 96 E HA -0.089 4.261 4.350 0.000 0.000 0.192 96 E C 1.159 177.787 176.600 0.046 0.000 0.984 96 E CA 1.214 57.540 56.400 -0.124 0.000 0.806 96 E CB -0.025 29.545 29.700 -0.216 0.000 0.750 96 E HN 0.526 nan 8.360 nan 0.000 0.458 97 W N 0.678 121.979 121.300 0.001 0.000 2.436 97 W HA -0.043 4.617 4.660 0.000 0.000 0.284 97 W C 2.438 178.957 176.519 -0.001 0.000 1.225 97 W CA 1.664 59.010 57.345 0.001 0.000 1.271 97 W CB -0.981 28.480 29.460 0.002 0.000 1.114 97 W HN 0.162 nan 8.180 nan 0.000 0.559 98 T N -3.783 110.893 114.554 0.203 0.000 3.044 98 T HA 0.309 4.659 4.350 0.000 0.000 0.255 98 T C 1.744 176.486 174.700 0.070 0.000 1.073 98 T CA 0.865 63.035 62.100 0.117 0.000 1.125 98 T CB -0.128 68.791 68.868 0.084 0.000 0.908 98 T HN 0.214 nan 8.240 nan 0.000 0.480 99 G N 0.946 109.778 108.800 0.055 0.000 2.160 99 G HA2 -0.197 3.763 3.960 0.000 0.000 0.251 99 G HA3 -0.197 3.763 3.960 0.000 0.000 0.251 99 G C -0.002 174.907 174.900 0.015 0.000 1.008 99 G CA 0.131 45.249 45.100 0.029 0.000 0.724 99 G HN 0.726 nan 8.290 nan 0.000 0.514 100 V N 0.226 120.147 119.914 0.011 0.000 2.532 100 V HA 0.511 4.631 4.120 0.000 0.000 0.295 100 V C 0.403 176.491 176.094 -0.011 0.000 1.041 100 V CA -0.991 61.310 62.300 0.002 0.000 0.926 100 V CB 1.846 33.673 31.823 0.006 0.000 0.992 100 V HN 0.319 nan 8.190 nan 0.000 0.457 101 N N 4.141 122.834 118.700 -0.012 0.000 2.439 101 N HA 0.370 5.111 4.740 0.000 0.000 0.243 101 N C -0.478 175.020 175.510 -0.020 0.000 1.088 101 N CA -0.038 53.000 53.050 -0.019 0.000 0.940 101 N CB 0.037 38.514 38.487 -0.017 0.000 1.180 101 N HN 0.568 nan 8.380 nan 0.000 0.505 102 L N 0.000 121.207 121.223 -0.027 0.000 2.949 102 L HA 0.000 4.340 4.340 0.000 0.000 0.249 102 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 102 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502