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 1utv_1_C DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.119 62.100 0.031 0.000 0.000 5 T CB 0.000 68.879 68.868 0.018 0.000 0.000 6 N N 1.064 119.794 118.700 0.051 0.000 2.279 6 N HA 0.344 5.087 4.740 0.005 0.000 0.226 6 N C -0.179 175.384 175.510 0.089 0.000 1.126 6 N CA -0.240 52.849 53.050 0.065 0.000 0.846 6 N CB 0.447 38.963 38.487 0.048 0.000 1.050 6 N HN 0.292 nan 8.380 nan 0.000 0.502 7 S N 0.166 115.929 115.700 0.105 0.000 2.584 7 S HA 0.002 4.475 4.470 0.005 0.000 0.270 7 S C 0.048 174.757 174.600 0.182 0.000 1.346 7 S CA -0.352 57.931 58.200 0.137 0.000 1.018 7 S CB 0.705 64.004 63.200 0.166 0.000 0.899 7 S HN 0.232 nan 8.310 nan 0.000 0.542 8 D N 0.661 121.166 120.400 0.174 0.000 2.370 8 D HA 0.235 4.879 4.640 0.005 0.000 0.235 8 D C -0.307 176.112 176.300 0.198 0.000 1.228 8 D CA 0.845 54.918 54.000 0.121 0.000 0.884 8 D CB 0.327 41.194 40.800 0.112 0.000 1.201 8 D HN 0.396 nan 8.370 nan 0.000 0.456 9 F N -1.425 118.534 119.950 0.014 0.000 2.650 9 F HA 0.577 5.106 4.527 0.005 0.000 0.320 9 F C -0.908 174.834 175.800 -0.096 0.000 1.091 9 F CA -1.199 56.754 58.000 -0.079 0.000 0.962 9 F CB 0.891 39.849 39.000 -0.070 0.000 1.363 9 F HN 0.081 nan 8.300 nan 0.000 0.482 10 V N -0.041 119.914 119.914 0.068 0.000 2.680 10 V HA 0.857 4.980 4.120 0.005 0.000 0.309 10 V C -1.201 174.965 176.094 0.120 0.000 1.052 10 V CA -1.006 61.283 62.300 -0.019 0.000 0.908 10 V CB 1.172 32.934 31.823 -0.102 0.000 1.001 10 V HN 0.858 nan 8.190 nan 0.000 0.431 11 V N 5.467 125.423 119.914 0.070 0.000 2.435 11 V HA 0.581 4.704 4.120 0.005 0.000 0.290 11 V C -0.194 175.895 176.094 -0.007 0.000 1.030 11 V CA -0.262 62.082 62.300 0.073 0.000 0.881 11 V CB 1.328 33.211 31.823 0.099 0.000 0.983 11 V HN 0.826 nan 8.190 nan 0.000 0.445 12 I N 4.735 125.309 120.570 0.006 0.000 2.439 12 I HA 0.461 4.635 4.170 0.005 0.000 0.285 12 I C -0.259 175.880 176.117 0.037 0.000 1.021 12 I CA -0.412 60.887 61.300 -0.001 0.000 1.091 12 I CB 1.674 39.665 38.000 -0.016 0.000 1.242 12 I HN 0.491 nan 8.210 nan 0.000 0.439 13 K N 5.389 125.839 120.400 0.082 0.000 2.235 13 K HA 0.764 5.088 4.320 0.005 0.000 0.266 13 K C -0.370 176.278 176.600 0.081 0.000 0.980 13 K CA -0.523 55.823 56.287 0.099 0.000 0.849 13 K CB 1.503 34.103 32.500 0.166 0.000 1.098 13 K HN 0.726 nan 8.250 nan 0.000 0.445 14 A N 5.096 127.945 122.820 0.047 0.000 2.450 14 A HA 0.227 4.550 4.320 0.005 0.000 0.255 14 A C 0.529 178.135 177.584 0.036 0.000 1.096 14 A CA -0.299 51.759 52.037 0.034 0.000 0.778 14 A CB 0.018 19.028 19.000 0.016 0.000 1.031 14 A HN 0.921 nan 8.150 nan 0.000 0.494 15 L N 1.414 122.659 121.223 0.036 0.000 2.640 15 L HA 0.239 4.582 4.340 0.005 0.000 0.230 15 L C 0.625 177.504 176.870 0.016 0.000 1.123 15 L CA 0.266 55.123 54.840 0.028 0.000 0.900 15 L CB -0.472 41.609 42.059 0.037 0.000 1.146 15 L HN 0.975 nan 8.230 nan 0.000 0.484 16 E N -2.303 117.905 120.200 0.013 0.000 2.416 16 E HA 0.250 4.603 4.350 0.005 0.000 0.280 16 E C -1.600 175.003 176.600 0.005 0.000 1.055 16 E CA -0.973 55.432 56.400 0.008 0.000 0.825 16 E CB 0.940 30.645 29.700 0.008 0.000 1.312 16 E HN -0.231 nan 8.360 nan 0.000 0.452 17 D N 0.026 120.427 120.400 0.002 0.000 2.399 17 D HA 0.356 4.999 4.640 0.005 0.000 0.241 17 D C 0.983 177.281 176.300 -0.003 0.000 1.133 17 D CA 1.732 55.732 54.000 -0.000 0.000 0.890 17 D CB 1.123 41.923 40.800 -0.001 0.000 1.201 17 D HN 0.876 nan 8.370 nan 0.000 0.432 18 G N 0.499 109.295 108.800 -0.007 0.000 2.136 18 G HA2 -0.244 3.719 3.960 0.005 0.000 0.242 18 G HA3 -0.244 3.719 3.960 0.005 0.000 0.242 18 G C 0.323 175.213 174.900 -0.016 0.000 0.989 18 G CA 0.064 45.157 45.100 -0.012 0.000 0.682 18 G HN 0.479 nan 8.290 nan 0.000 0.522 19 V N 1.284 121.190 119.914 -0.014 0.000 2.673 19 V HA 0.181 4.304 4.120 0.005 0.000 0.303 19 V C 0.636 176.707 176.094 -0.039 0.000 1.046 19 V CA 0.081 62.370 62.300 -0.019 0.000 1.126 19 V CB 0.918 32.735 31.823 -0.010 0.000 0.934 19 V HN 0.450 nan 8.190 nan 0.000 0.487 20 N N 3.342 122.008 118.700 -0.056 0.000 2.372 20 N HA 0.412 5.156 4.740 0.005 0.000 0.285 20 N C -1.125 174.316 175.510 -0.115 0.000 1.008 20 N CA -0.471 52.520 53.050 -0.097 0.000 0.880 20 N CB 2.341 40.758 38.487 -0.118 0.000 1.239 20 N HN 0.369 nan 8.380 nan 0.000 0.484 21 V N 3.986 123.825 119.914 -0.124 0.000 2.333 21 V HA 0.398 4.522 4.120 0.005 0.000 0.274 21 V C 0.283 176.257 176.094 -0.200 0.000 1.028 21 V CA -0.541 61.684 62.300 -0.126 0.000 0.851 21 V CB 0.579 32.357 31.823 -0.075 0.000 1.000 21 V HN 0.528 nan 8.190 nan 0.000 0.456 22 I N 4.060 124.464 120.570 -0.276 0.000 2.336 22 I HA 0.550 4.723 4.170 0.005 0.000 0.292 22 I C 0.972 176.885 176.117 -0.339 0.000 0.991 22 I CA -0.056 60.963 61.300 -0.468 0.000 1.227 22 I CB 1.602 39.128 38.000 -0.789 0.000 1.366 22 I HN 0.665 nan 8.210 nan 0.000 0.466 23 G N 6.841 115.413 108.800 -0.380 0.000 2.325 23 G HA2 0.588 4.552 3.960 0.005 0.000 0.298 23 G HA3 0.588 4.552 3.960 0.005 0.000 0.298 23 G C -0.820 173.904 174.900 -0.294 0.000 1.134 23 G CA -0.374 44.549 45.100 -0.294 0.000 0.876 23 G HN 0.270 nan 8.290 nan 0.000 0.452 24 L N 1.920 123.176 121.223 0.054 0.000 2.309 24 L HA 0.400 4.743 4.340 0.005 0.000 0.282 24 L C 1.253 178.326 176.870 0.338 0.000 1.036 24 L CA -0.566 54.399 54.840 0.208 0.000 0.806 24 L CB 1.640 43.826 42.059 0.212 0.000 1.220 24 L HN 0.667 nan 8.230 nan 0.000 0.429 25 T N 0.205 114.983 114.554 0.374 0.000 2.928 25 T HA 0.187 4.540 4.350 0.005 0.000 0.305 25 T C 0.414 175.230 174.700 0.194 0.000 1.035 25 T CA -0.596 61.695 62.100 0.318 0.000 1.145 25 T CB 0.307 69.321 68.868 0.244 0.000 0.963 25 T HN 0.579 nan 8.240 nan 0.000 0.545 26 R N 1.768 122.358 120.500 0.150 0.000 2.623 26 R HA 0.474 4.818 4.340 0.005 0.000 0.271 26 R C 0.900 177.233 176.300 0.056 0.000 1.043 26 R CA 1.195 57.343 56.100 0.081 0.000 1.083 26 R CB -0.485 29.836 30.300 0.034 0.000 0.974 26 R HN 1.237 nan 8.270 nan 0.000 0.436 27 G N 1.177 109.999 108.800 0.037 0.000 2.362 27 G HA2 -0.054 3.909 3.960 0.005 0.000 0.517 27 G HA3 -0.054 3.909 3.960 0.005 0.000 0.517 27 G C 0.154 175.071 174.900 0.029 0.000 1.256 27 G CA -0.133 44.982 45.100 0.025 0.000 1.027 27 G HN 0.737 nan 8.290 nan 0.000 0.491 28 A N -0.708 122.126 122.820 0.023 0.000 2.019 28 A HA 0.304 4.628 4.320 0.005 0.000 0.219 28 A C 1.070 178.671 177.584 0.029 0.000 1.164 28 A CA 2.556 54.606 52.037 0.021 0.000 0.644 28 A CB -0.377 18.633 19.000 0.016 0.000 0.805 28 A HN 0.896 nan 8.150 nan 0.000 0.449 29 D N -0.891 119.532 120.400 0.039 0.000 2.175 29 D HA 0.482 5.125 4.640 0.005 0.000 0.248 29 D C -0.917 175.422 176.300 0.064 0.000 1.047 29 D CA 0.188 54.215 54.000 0.045 0.000 0.883 29 D CB 1.079 41.908 40.800 0.048 0.000 1.180 29 D HN -0.031 nan 8.370 nan 0.000 0.438 30 T N 4.287 118.877 114.554 0.061 0.000 2.893 30 T HA 0.470 4.823 4.350 0.005 0.000 0.324 30 T C -0.248 174.503 174.700 0.085 0.000 1.082 30 T CA -0.787 61.365 62.100 0.086 0.000 0.983 30 T CB 0.386 69.298 68.868 0.074 0.000 1.005 30 T HN 0.423 nan 8.240 nan 0.000 0.475 31 R N 1.313 121.893 120.500 0.134 0.000 2.855 31 R HA 0.664 5.007 4.340 0.005 0.000 0.266 31 R C -1.357 175.118 176.300 0.292 0.000 1.034 31 R CA -0.962 55.211 56.100 0.122 0.000 0.944 31 R CB 0.880 31.230 30.300 0.083 0.000 1.219 31 R HN 0.135 nan 8.270 nan 0.000 0.474 32 F N 2.192 122.162 119.950 0.033 0.000 2.443 32 F HA 0.180 4.711 4.527 0.006 0.000 0.353 32 F C 1.319 177.138 175.800 0.033 0.000 1.101 32 F CA -0.484 57.506 58.000 -0.017 0.000 1.226 32 F CB 0.803 39.777 39.000 -0.042 0.000 1.140 32 F HN 0.823 nan 8.300 nan 0.000 0.557 33 H N -0.655 118.548 119.070 0.222 0.000 2.855 33 H HA 0.249 4.807 4.556 0.004 0.000 0.259 33 H C -0.398 175.030 175.328 0.166 0.000 0.972 33 H CA 0.155 56.300 56.048 0.161 0.000 1.213 33 H CB 0.304 30.142 29.762 0.127 0.000 1.451 33 H HN 0.555 nan 8.280 nan 0.000 0.484 34 H N -0.265 118.569 119.070 -0.393 0.000 3.085 34 H HA 0.527 5.085 4.556 0.004 0.000 0.356 34 H C -1.651 173.501 175.328 -0.294 0.000 1.178 34 H CA -0.707 55.216 56.048 -0.208 0.000 1.214 34 H CB 2.168 31.883 29.762 -0.079 0.000 1.881 34 H HN 0.167 nan 8.280 nan 0.000 0.538 35 S N 3.302 118.458 115.700 -0.907 0.000 2.707 35 S HA 0.279 4.752 4.470 0.005 0.000 0.312 35 S C -1.084 173.089 174.600 -0.712 0.000 1.116 35 S CA -0.703 57.107 58.200 -0.650 0.000 1.078 35 S CB 0.695 63.637 63.200 -0.429 0.000 0.997 35 S HN 0.638 nan 8.310 nan 0.000 0.477 36 E N 3.660 123.655 120.200 -0.342 0.000 2.167 36 E HA 0.343 4.696 4.350 0.005 0.000 0.284 36 E C -0.910 175.641 176.600 -0.081 0.000 1.016 36 E CA -0.245 56.114 56.400 -0.068 0.000 0.817 36 E CB 0.537 30.310 29.700 0.121 0.000 1.080 36 E HN 0.440 nan 8.360 nan 0.000 0.397 37 K N 3.878 124.240 120.400 -0.063 0.000 2.227 37 K HA 0.392 4.715 4.320 0.005 0.000 0.280 37 K C -0.644 175.944 176.600 -0.020 0.000 1.041 37 K CA -0.194 56.064 56.287 -0.048 0.000 0.905 37 K CB 0.854 33.326 32.500 -0.046 0.000 1.068 37 K HN 0.459 nan 8.250 nan 0.000 0.470 38 L N 3.188 124.399 121.223 -0.019 0.000 2.333 38 L HA 0.360 4.703 4.340 0.005 0.000 0.280 38 L C -0.402 176.465 176.870 -0.005 0.000 1.004 38 L CA -1.007 53.828 54.840 -0.008 0.000 0.820 38 L CB 1.599 43.654 42.059 -0.006 0.000 1.247 38 L HN 0.587 nan 8.230 nan 0.000 0.416 39 D N 2.211 122.610 120.400 -0.002 0.000 2.387 39 D HA 0.132 4.775 4.640 0.005 0.000 0.251 39 D C 0.087 176.389 176.300 0.003 0.000 1.141 39 D CA -0.420 53.580 54.000 -0.001 0.000 0.987 39 D CB 1.099 41.898 40.800 -0.001 0.000 1.116 39 D HN 0.251 nan 8.370 nan 0.000 0.491 40 K N 0.079 120.480 120.400 0.003 0.000 2.491 40 K HA 0.131 4.454 4.320 0.005 0.000 0.279 40 K C 0.913 177.517 176.600 0.006 0.000 1.026 40 K CA 0.947 57.237 56.287 0.005 0.000 1.070 40 K CB -0.078 32.424 32.500 0.003 0.000 0.887 40 K HN 0.641 nan 8.250 nan 0.000 0.481 41 G N 3.057 111.864 108.800 0.011 0.000 2.241 41 G HA2 -0.265 3.698 3.960 0.005 0.000 0.244 41 G HA3 -0.265 3.698 3.960 0.005 0.000 0.244 41 G C -0.164 174.744 174.900 0.014 0.000 0.998 41 G CA 0.095 45.202 45.100 0.011 0.000 0.621 41 G HN 0.688 nan 8.290 nan 0.000 0.519 42 E N 0.132 120.339 120.200 0.012 0.000 2.398 42 E HA 0.423 4.776 4.350 0.005 0.000 0.263 42 E C -0.053 176.558 176.600 0.018 0.000 1.046 42 E CA 0.021 56.427 56.400 0.011 0.000 0.908 42 E CB 1.646 31.350 29.700 0.006 0.000 0.963 42 E HN 0.158 nan 8.360 nan 0.000 0.431 43 V N 3.835 123.759 119.914 0.015 0.000 2.459 43 V HA 0.317 4.440 4.120 0.005 0.000 0.295 43 V C -0.632 175.465 176.094 0.005 0.000 1.029 43 V CA -0.781 61.532 62.300 0.020 0.000 0.874 43 V CB 1.511 33.351 31.823 0.027 0.000 0.985 43 V HN 0.416 nan 8.190 nan 0.000 0.438 44 L N 6.226 127.452 121.223 0.004 0.000 2.362 44 L HA 0.691 5.034 4.340 0.005 0.000 0.275 44 L C -0.816 176.048 176.870 -0.010 0.000 0.998 44 L CA 0.037 54.871 54.840 -0.010 0.000 0.820 44 L CB 1.586 43.638 42.059 -0.012 0.000 1.270 44 L HN 0.569 nan 8.230 nan 0.000 0.415 45 I N 5.324 125.874 120.570 -0.035 0.000 2.382 45 I HA 0.705 4.878 4.170 0.005 0.000 0.285 45 I C -0.252 175.827 176.117 -0.062 0.000 1.007 45 I CA -0.236 61.039 61.300 -0.040 0.000 1.142 45 I CB 1.563 39.478 38.000 -0.141 0.000 1.289 45 I HN 0.715 nan 8.210 nan 0.000 0.453 46 A N 6.032 128.842 122.820 -0.017 0.000 2.356 46 A HA 0.676 4.999 4.320 0.005 0.000 0.310 46 A C -0.624 176.922 177.584 -0.064 0.000 1.075 46 A CA -0.601 51.399 52.037 -0.062 0.000 0.746 46 A CB 1.206 20.151 19.000 -0.092 0.000 1.221 46 A HN 0.664 nan 8.150 nan 0.000 0.443 47 Q N 0.456 120.225 119.800 -0.052 0.000 2.256 47 Q HA 0.478 4.822 4.340 0.005 0.000 0.232 47 Q C -1.165 174.735 176.000 -0.166 0.000 0.965 47 Q CA -0.243 55.548 55.803 -0.021 0.000 0.908 47 Q CB 0.979 29.751 28.738 0.056 0.000 1.209 47 Q HN 0.656 nan 8.270 nan 0.000 0.489 48 F N 0.643 120.645 119.950 0.086 0.000 2.389 48 F HA 0.257 4.786 4.527 0.004 0.000 0.337 48 F C 0.950 176.784 175.800 0.056 0.000 1.112 48 F CA 0.050 58.090 58.000 0.067 0.000 1.192 48 F CB 1.098 40.127 39.000 0.048 0.000 1.185 48 F HN 0.487 nan 8.300 nan 0.000 0.552 49 T N -2.188 112.511 114.554 0.241 0.000 2.738 49 T HA 0.254 4.607 4.350 0.005 0.000 0.292 49 T C 0.727 175.464 174.700 0.061 0.000 1.122 49 T CA -0.750 61.426 62.100 0.125 0.000 1.016 49 T CB 1.369 70.303 68.868 0.109 0.000 1.359 49 T HN 0.648 nan 8.240 nan 0.000 0.515 50 E N -0.189 119.994 120.200 -0.028 0.000 2.130 50 E HA -0.275 4.078 4.350 0.005 0.000 0.196 50 E C 1.360 177.776 176.600 -0.306 0.000 0.998 50 E CA 1.850 58.138 56.400 -0.187 0.000 0.806 50 E CB -0.225 29.299 29.700 -0.294 0.000 0.738 50 E HN 0.765 nan 8.360 nan 0.000 0.459 51 H N -1.491 117.562 119.070 -0.029 0.000 2.547 51 H HA 0.174 4.733 4.556 0.004 0.000 0.272 51 H C -0.167 175.141 175.328 -0.034 0.000 0.971 51 H CA 0.962 56.942 56.048 -0.113 0.000 1.245 51 H CB 0.838 30.424 29.762 -0.295 0.000 1.440 51 H HN -0.097 nan 8.280 nan 0.000 0.540 52 T N -0.275 114.396 114.554 0.195 0.000 2.864 52 T HA 0.201 4.554 4.350 0.005 0.000 0.299 52 T C 0.507 175.433 174.700 0.377 0.000 1.011 52 T CA -0.407 61.896 62.100 0.338 0.000 0.975 52 T CB 1.382 70.461 68.868 0.353 0.000 0.962 52 T HN 0.292 nan 8.240 nan 0.000 0.448 53 S N 1.177 117.072 115.700 0.325 0.000 2.578 53 S HA 0.644 5.117 4.470 0.005 0.000 0.228 53 S C 0.495 175.215 174.600 0.199 0.000 1.022 53 S CA -0.212 58.118 58.200 0.217 0.000 0.967 53 S CB 0.507 63.749 63.200 0.071 0.000 0.914 53 S HN 0.844 nan 8.310 nan 0.000 0.515 54 A N 0.832 123.870 122.820 0.363 0.000 2.549 54 A HA 0.798 5.121 4.320 0.005 0.000 0.297 54 A C -1.365 176.414 177.584 0.325 0.000 1.061 54 A CA -0.738 51.514 52.037 0.358 0.000 0.690 54 A CB 1.114 20.222 19.000 0.180 0.000 1.287 54 A HN 0.401 nan 8.150 nan 0.000 0.402 55 I N 1.381 122.117 120.570 0.277 0.000 2.466 55 I HA 0.438 4.611 4.170 0.005 0.000 0.289 55 I C -0.229 175.914 176.117 0.045 0.000 1.026 55 I CA -0.464 60.883 61.300 0.079 0.000 1.078 55 I CB 2.240 40.209 38.000 -0.050 0.000 1.249 55 I HN 0.698 nan 8.210 nan 0.000 0.429 56 K N 6.032 126.417 120.400 -0.024 0.000 2.292 56 K HA 0.714 5.037 4.320 0.005 0.000 0.257 56 K C -1.567 174.993 176.600 -0.066 0.000 0.940 56 K CA -0.534 55.739 56.287 -0.023 0.000 0.811 56 K CB 1.969 34.468 32.500 -0.002 0.000 1.120 56 K HN 0.417 nan 8.250 nan 0.000 0.428 57 V N 4.883 124.777 119.914 -0.034 0.000 2.384 57 V HA 0.475 4.598 4.120 0.005 0.000 0.287 57 V C -0.226 175.854 176.094 -0.024 0.000 1.020 57 V CA -0.852 61.425 62.300 -0.040 0.000 0.850 57 V CB 1.239 33.044 31.823 -0.029 0.000 0.987 57 V HN 0.770 nan 8.190 nan 0.000 0.436 58 R N 2.923 123.403 120.500 -0.033 0.000 2.514 58 R HA 0.772 5.115 4.340 0.005 0.000 0.301 58 R C 0.373 176.666 176.300 -0.011 0.000 0.962 58 R CA -0.022 56.069 56.100 -0.014 0.000 0.882 58 R CB 2.002 32.294 30.300 -0.013 0.000 1.143 58 R HN 1.132 nan 8.270 nan 0.000 0.452 59 G N 1.854 110.654 108.800 0.000 0.000 2.712 59 G HA2 -0.228 3.735 3.960 0.005 0.000 0.683 59 G HA3 -0.228 3.735 3.960 0.005 0.000 0.683 59 G C -1.098 173.808 174.900 0.010 0.000 1.320 59 G CA -0.811 44.291 45.100 0.004 0.000 0.847 59 G HN 0.544 nan 8.290 nan 0.000 0.553 60 K N 0.261 120.670 120.400 0.015 0.000 2.316 60 K HA 0.646 4.969 4.320 0.005 0.000 0.289 60 K C 0.199 176.819 176.600 0.034 0.000 1.070 60 K CA 0.268 56.570 56.287 0.025 0.000 0.928 60 K CB 0.346 32.860 32.500 0.023 0.000 1.039 60 K HN 1.667 nan 8.250 nan 0.000 0.480 61 A N 4.090 126.939 122.820 0.048 0.000 2.594 61 A HA 0.315 4.638 4.320 0.005 0.000 0.295 61 A C -2.194 175.459 177.584 0.115 0.000 1.071 61 A CA -0.758 51.320 52.037 0.068 0.000 0.685 61 A CB 0.831 19.851 19.000 0.033 0.000 1.285 61 A HN 0.729 nan 8.150 nan 0.000 0.405 62 Y N 1.577 121.879 120.300 0.004 0.000 2.330 62 Y HA 0.752 5.305 4.550 0.005 0.000 0.336 62 Y C -0.843 175.062 175.900 0.008 0.000 1.036 62 Y CA -0.805 57.299 58.100 0.007 0.000 1.125 62 Y CB 0.876 39.340 38.460 0.007 0.000 1.194 62 Y HN 0.532 nan 8.280 nan 0.000 0.469 63 I N 6.213 126.497 120.570 -0.477 0.000 2.498 63 I HA 0.343 4.516 4.170 0.005 0.000 0.290 63 I C -1.027 174.806 176.117 -0.474 0.000 1.032 63 I CA -0.720 60.367 61.300 -0.354 0.000 1.073 63 I CB 2.078 39.979 38.000 -0.165 0.000 1.251 63 I HN 0.541 nan 8.210 nan 0.000 0.426 64 Q N 4.383 123.982 119.800 -0.335 0.000 2.316 64 Q HA 0.645 4.988 4.340 0.005 0.000 0.264 64 Q C -0.516 175.380 176.000 -0.175 0.000 0.987 64 Q CA -0.721 54.931 55.803 -0.252 0.000 0.852 64 Q CB 2.730 31.370 28.738 -0.164 0.000 1.287 64 Q HN 0.777 nan 8.270 nan 0.000 0.448 65 T N -2.232 112.217 114.554 -0.176 0.000 2.838 65 T HA 0.357 4.710 4.350 0.005 0.000 0.292 65 T C 0.625 175.167 174.700 -0.263 0.000 1.113 65 T CA -0.893 61.068 62.100 -0.231 0.000 1.008 65 T CB 1.437 70.198 68.868 -0.179 0.000 1.259 65 T HN 0.665 nan 8.240 nan 0.000 0.520 66 R N -0.451 119.815 120.500 -0.390 0.000 2.185 66 R HA -0.172 4.171 4.340 0.005 0.000 0.247 66 R C 1.347 177.472 176.300 -0.292 0.000 1.159 66 R CA 1.861 57.725 56.100 -0.393 0.000 0.988 66 R CB -0.385 29.612 30.300 -0.506 0.000 0.871 66 R HN 0.684 nan 8.270 nan 0.000 0.458 67 H N -1.804 117.230 119.070 -0.060 0.000 2.551 67 H HA 0.343 4.902 4.556 0.005 0.000 0.271 67 H C 0.984 176.289 175.328 -0.038 0.000 0.984 67 H CA 0.790 56.814 56.048 -0.041 0.000 1.164 67 H CB 0.994 30.737 29.762 -0.032 0.000 1.437 67 H HN 0.457 nan 8.280 nan 0.000 0.550 68 G N 0.214 109.026 108.800 0.020 0.000 2.278 68 G HA2 0.089 4.052 3.960 0.005 0.000 0.265 68 G HA3 0.089 4.052 3.960 0.005 0.000 0.265 68 G C -1.097 173.774 174.900 -0.047 0.000 1.329 68 G CA -0.332 44.769 45.100 0.001 0.000 1.017 68 G HN 0.365 nan 8.290 nan 0.000 0.472 69 V N -1.527 118.362 119.914 -0.043 0.000 2.960 69 V HA 0.966 5.089 4.120 0.005 0.000 0.315 69 V C -0.028 176.019 176.094 -0.078 0.000 1.087 69 V CA -0.827 61.397 62.300 -0.126 0.000 0.982 69 V CB 1.779 33.546 31.823 -0.093 0.000 1.039 69 V HN 1.676 nan 8.190 nan 0.000 0.437 70 I N 0.419 120.907 120.570 -0.137 0.000 2.882 70 I HA 0.524 4.698 4.170 0.005 0.000 0.298 70 I C -1.205 174.891 176.117 -0.035 0.000 1.462 70 I CA -0.342 60.933 61.300 -0.042 0.000 1.000 70 I CB 2.584 40.566 38.000 -0.030 0.000 1.340 70 I HN 0.917 nan 8.210 nan 0.000 0.462 71 E N 3.167 123.390 120.200 0.038 0.000 2.183 71 E HA 0.440 4.794 4.350 0.005 0.000 0.271 71 E C -0.850 175.772 176.600 0.037 0.000 0.919 71 E CA -0.636 55.803 56.400 0.066 0.000 0.781 71 E CB 1.917 31.687 29.700 0.117 0.000 1.140 71 E HN 0.578 nan 8.360 nan 0.000 0.402 72 S N 2.543 118.261 115.700 0.030 0.000 2.632 72 S HA 0.396 4.869 4.470 0.005 0.000 0.271 72 S C -0.111 174.506 174.600 0.029 0.000 1.260 72 S CA -0.796 57.417 58.200 0.023 0.000 1.010 72 S CB 1.384 64.592 63.200 0.013 0.000 0.965 72 S HN 0.459 nan 8.310 nan 0.000 0.534 73 E N -0.133 120.081 120.200 0.023 0.000 2.256 73 E HA 0.506 4.860 4.350 0.005 0.000 0.268 73 E C 0.156 176.767 176.600 0.017 0.000 0.877 73 E CA -0.876 55.537 56.400 0.022 0.000 0.757 73 E CB 1.985 31.698 29.700 0.022 0.000 1.183 73 E HN 0.808 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.809 108.800 0.016 0.000 5.446 74 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 74 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925