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 3b83_1_F DATA FIRST_RESID 1 DATA SEQUENCE LQPPFNIKVT NITLTTAVVT WQPPILPIEG ILVTFGRKND PSDETTVDLT DATA SEQUENCE SSITSLTLTN LEPNTTYEIR IVARNGQQYS PPVSTTFTTG SL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.888 176.870 0.030 0.000 1.165 1 L CA 0.000 54.852 54.840 0.020 0.000 0.813 1 L CB 0.000 42.067 42.059 0.013 0.000 0.961 2 Q N 4.855 124.676 119.800 0.035 0.000 2.443 2 Q HA 0.484 4.825 4.340 0.001 0.000 0.232 2 Q C -2.370 173.672 176.000 0.070 0.000 1.026 2 Q CA -1.043 54.792 55.803 0.052 0.000 0.924 2 Q CB 1.183 29.957 28.738 0.060 0.000 1.256 2 Q HN 0.425 nan 8.270 nan 0.000 0.519 3 P HA 0.494 nan 4.420 nan 0.000 0.310 3 P C -2.719 174.682 177.300 0.169 0.000 1.278 3 P CA -1.986 61.171 63.100 0.096 0.000 0.892 3 P CB 1.312 33.058 31.700 0.076 0.000 1.352 4 P HA 0.379 nan 4.420 nan 0.000 0.312 4 P C -0.748 176.748 177.300 0.328 0.000 1.307 4 P CA 0.215 63.424 63.100 0.182 0.000 0.738 4 P CB 0.091 31.823 31.700 0.053 0.000 1.422 5 F N -4.800 115.223 119.950 0.122 0.000 2.944 5 F HA 0.410 4.938 4.527 0.001 0.000 0.324 5 F C -0.362 175.507 175.800 0.115 0.000 1.151 5 F CA -1.026 57.031 58.000 0.095 0.000 0.883 5 F CB -0.024 39.017 39.000 0.067 0.000 1.341 5 F HN 0.340 nan 8.300 nan 0.000 0.456 6 N N 0.731 119.617 118.700 0.309 0.000 2.741 6 N HA -0.199 4.542 4.740 0.001 0.000 0.250 6 N C -0.628 174.923 175.510 0.067 0.000 1.115 6 N CA 0.885 54.031 53.050 0.160 0.000 0.724 6 N CB -0.610 37.907 38.487 0.051 0.000 1.090 6 N HN 0.693 nan 8.380 nan 0.000 0.558 7 I N 1.304 121.942 120.570 0.112 0.000 2.671 7 I HA -0.097 4.074 4.170 0.001 0.000 0.285 7 I C 0.934 177.104 176.117 0.089 0.000 1.148 7 I CA 0.872 62.251 61.300 0.131 0.000 1.386 7 I CB 0.082 38.166 38.000 0.139 0.000 1.406 7 I HN -0.080 nan 8.210 nan 0.000 0.540 8 K N 5.362 125.795 120.400 0.056 0.000 2.156 8 K HA 0.702 5.023 4.320 0.001 0.000 0.254 8 K C -0.985 175.595 176.600 -0.034 0.000 0.950 8 K CA -0.786 55.507 56.287 0.009 0.000 0.849 8 K CB 2.742 35.232 32.500 -0.017 0.000 1.100 8 K HN 0.260 nan 8.250 nan 0.000 0.434 9 V N 1.989 121.852 119.914 -0.086 0.000 2.540 9 V HA 0.443 4.564 4.120 0.001 0.000 0.302 9 V C -0.112 175.869 176.094 -0.188 0.000 1.035 9 V CA -0.581 61.585 62.300 -0.224 0.000 0.873 9 V CB 1.703 33.268 31.823 -0.429 0.000 0.992 9 V HN 1.067 nan 8.190 nan 0.000 0.428 10 T N 0.126 114.560 114.554 -0.199 0.000 2.778 10 T HA 0.473 4.824 4.350 0.001 0.000 0.293 10 T C 0.008 174.629 174.700 -0.132 0.000 1.144 10 T CA -0.789 61.230 62.100 -0.135 0.000 1.010 10 T CB 1.096 69.904 68.868 -0.099 0.000 1.325 10 T HN 0.502 nan 8.240 nan 0.000 0.515 11 N N -0.006 118.643 118.700 -0.086 0.000 2.708 11 N HA -0.135 4.605 4.740 0.001 0.000 0.251 11 N C -0.459 175.009 175.510 -0.070 0.000 1.017 11 N CA 0.506 53.515 53.050 -0.068 0.000 0.742 11 N CB -1.496 36.949 38.487 -0.071 0.000 0.943 11 N HN 0.665 nan 8.380 nan 0.000 0.539 12 I N 0.161 120.692 120.570 -0.065 0.000 2.598 12 I HA 0.014 4.184 4.170 0.001 0.000 0.284 12 I C 1.538 177.659 176.117 0.006 0.000 1.140 12 I CA 0.287 61.567 61.300 -0.034 0.000 1.420 12 I CB 0.267 38.279 38.000 0.019 0.000 1.387 12 I HN 0.288 nan 8.210 nan 0.000 0.553 13 T N 2.921 117.485 114.554 0.016 0.000 2.644 13 T HA 0.448 4.799 4.350 0.001 0.000 0.253 13 T C 1.019 175.748 174.700 0.048 0.000 0.910 13 T CA -0.826 61.288 62.100 0.022 0.000 1.066 13 T CB 0.681 69.552 68.868 0.005 0.000 1.484 13 T HN 0.413 nan 8.240 nan 0.000 0.560 14 L N 0.867 122.114 121.223 0.041 0.000 2.156 14 L HA 0.103 4.443 4.340 0.001 0.000 0.208 14 L C 2.355 179.262 176.870 0.062 0.000 1.095 14 L CA 1.707 56.579 54.840 0.054 0.000 0.770 14 L CB -0.532 41.551 42.059 0.041 0.000 0.914 14 L HN 1.012 nan 8.230 nan 0.000 0.439 15 T N -5.577 109.000 114.554 0.039 0.000 3.144 15 T HA 0.132 4.483 4.350 0.001 0.000 0.290 15 T C 0.399 175.093 174.700 -0.009 0.000 0.966 15 T CA 0.128 62.244 62.100 0.027 0.000 0.907 15 T CB 0.136 69.018 68.868 0.024 0.000 1.152 15 T HN 0.208 nan 8.240 nan 0.000 0.532 16 T N -0.637 113.909 114.554 -0.014 0.000 2.896 16 T HA 0.853 5.203 4.350 0.001 0.000 0.297 16 T C -1.225 173.429 174.700 -0.077 0.000 1.108 16 T CA -0.571 61.496 62.100 -0.055 0.000 1.004 16 T CB 1.976 70.812 68.868 -0.053 0.000 1.159 16 T HN 0.808 nan 8.240 nan 0.000 0.499 17 A N 1.260 123.991 122.820 -0.148 0.000 2.540 17 A HA 0.669 4.990 4.320 0.001 0.000 0.297 17 A C -1.045 176.389 177.584 -0.250 0.000 1.056 17 A CA -0.779 51.109 52.037 -0.249 0.000 0.700 17 A CB 1.703 20.417 19.000 -0.477 0.000 1.280 17 A HN 0.969 nan 8.150 nan 0.000 0.398 18 V N 2.523 122.303 119.914 -0.223 0.000 2.406 18 V HA 0.412 4.533 4.120 0.001 0.000 0.272 18 V C -0.084 175.899 176.094 -0.185 0.000 1.043 18 V CA -0.319 61.876 62.300 -0.175 0.000 0.915 18 V CB 1.224 32.964 31.823 -0.138 0.000 0.988 18 V HN 0.642 nan 8.190 nan 0.000 0.466 19 V N 4.832 124.673 119.914 -0.121 0.000 2.435 19 V HA 0.601 4.721 4.120 0.001 0.000 0.290 19 V C 0.231 176.352 176.094 0.045 0.000 1.030 19 V CA -0.189 62.101 62.300 -0.017 0.000 0.881 19 V CB 1.872 33.740 31.823 0.075 0.000 0.983 19 V HN 0.960 nan 8.190 nan 0.000 0.445 20 T N 4.058 118.637 114.554 0.041 0.000 2.906 20 T HA 0.748 5.099 4.350 0.001 0.000 0.295 20 T C -1.164 173.581 174.700 0.074 0.000 1.061 20 T CA -0.514 61.502 62.100 -0.141 0.000 1.000 20 T CB 1.751 70.498 68.868 -0.202 0.000 1.103 20 T HN 0.856 nan 8.240 nan 0.000 0.486 21 W N 0.438 121.667 121.300 -0.119 0.000 3.296 21 W HA 0.630 5.291 4.660 0.001 0.000 0.314 21 W C -1.312 175.068 176.519 -0.232 0.000 1.238 21 W CA -0.996 56.253 57.345 -0.160 0.000 1.193 21 W CB 0.940 30.332 29.460 -0.113 0.000 1.383 21 W HN 0.249 nan 8.180 nan 0.000 0.545 22 Q N 2.745 122.407 119.800 -0.229 0.000 2.296 22 Q HA 0.321 4.662 4.340 0.001 0.000 0.257 22 Q C -2.139 173.698 176.000 -0.273 0.000 0.942 22 Q CA -1.716 53.818 55.803 -0.448 0.000 0.939 22 Q CB 1.358 29.509 28.738 -0.978 0.000 1.198 22 Q HN 0.162 nan 8.270 nan 0.000 0.429 23 P HA -0.033 nan 4.420 nan 0.000 0.269 23 P C -1.970 175.405 177.300 0.125 0.000 1.211 23 P CA -0.672 62.493 63.100 0.108 0.000 0.781 23 P CB 0.038 31.788 31.700 0.083 0.000 0.877 24 P HA -0.088 nan 4.420 nan 0.000 0.212 24 P C 0.001 177.446 177.300 0.241 0.000 1.180 24 P CA 1.246 64.498 63.100 0.254 0.000 0.770 24 P CB -0.064 31.729 31.700 0.156 0.000 0.568 25 I N -6.131 114.528 120.570 0.147 0.000 2.580 25 I HA 0.359 4.530 4.170 0.001 0.000 0.315 25 I C -1.136 175.022 176.117 0.068 0.000 1.539 25 I CA 0.024 61.389 61.300 0.108 0.000 0.755 25 I CB -0.753 37.307 38.000 0.100 0.000 1.928 25 I HN -0.102 nan 8.210 nan 0.000 0.658 26 L N 0.646 121.906 121.223 0.061 0.000 2.611 26 L HA 0.571 4.912 4.340 0.001 0.000 0.260 26 L C -2.699 174.191 176.870 0.035 0.000 0.924 26 L CA -1.371 53.493 54.840 0.040 0.000 0.901 26 L CB 2.563 44.642 42.059 0.034 0.000 1.369 26 L HN -0.205 nan 8.230 nan 0.000 0.415 27 P HA 0.149 nan 4.420 nan 0.000 0.258 27 P C -0.826 176.481 177.300 0.012 0.000 1.214 27 P CA 0.391 63.503 63.100 0.019 0.000 0.872 27 P CB -0.069 31.639 31.700 0.013 0.000 0.890 28 I N -0.933 119.646 120.570 0.015 0.000 2.750 28 I HA 0.427 4.597 4.170 0.001 0.000 0.308 28 I C 0.405 176.521 176.117 -0.003 0.000 1.016 28 I CA -1.032 60.269 61.300 0.001 0.000 1.098 28 I CB 2.260 40.264 38.000 0.006 0.000 1.279 28 I HN 0.054 nan 8.210 nan 0.000 0.454 29 E N 3.173 123.359 120.200 -0.024 0.000 2.330 29 E HA 0.360 4.710 4.350 0.001 0.000 0.210 29 E C 0.531 177.123 176.600 -0.014 0.000 1.256 29 E CA 0.070 56.456 56.400 -0.022 0.000 1.346 29 E CB -0.154 29.520 29.700 -0.042 0.000 1.308 29 E HN 0.948 nan 8.360 nan 0.000 0.441 30 G N 1.475 110.278 108.800 0.006 0.000 2.582 30 G HA2 -0.181 3.780 3.960 0.001 0.000 0.222 30 G HA3 -0.181 3.780 3.960 0.001 0.000 0.222 30 G C -0.448 174.459 174.900 0.011 0.000 1.311 30 G CA -0.382 44.732 45.100 0.024 0.000 0.915 30 G HN 0.314 nan 8.290 nan 0.000 0.528 31 I N -3.187 117.392 120.570 0.015 0.000 3.279 31 I HA 0.843 5.014 4.170 0.001 0.000 0.315 31 I C -0.884 175.224 176.117 -0.016 0.000 1.225 31 I CA -1.581 59.707 61.300 -0.020 0.000 0.947 31 I CB 2.139 40.085 38.000 -0.089 0.000 1.293 31 I HN 0.670 nan 8.210 nan 0.000 0.468 32 L N 3.031 124.239 121.223 -0.026 0.000 2.356 32 L HA 0.681 5.022 4.340 0.001 0.000 0.277 32 L C -0.909 175.921 176.870 -0.066 0.000 0.996 32 L CA -1.050 53.786 54.840 -0.006 0.000 0.822 32 L CB 1.944 44.035 42.059 0.053 0.000 1.256 32 L HN 0.351 nan 8.230 nan 0.000 0.413 33 V N 1.691 121.576 119.914 -0.048 0.000 2.417 33 V HA 0.531 4.652 4.120 0.001 0.000 0.291 33 V C 0.028 176.177 176.094 0.091 0.000 1.024 33 V CA -0.260 62.015 62.300 -0.042 0.000 0.861 33 V CB 1.903 33.678 31.823 -0.081 0.000 0.985 33 V HN 0.787 nan 8.190 nan 0.000 0.436 34 T N 6.022 120.633 114.554 0.096 0.000 2.841 34 T HA 0.810 5.161 4.350 0.001 0.000 0.283 34 T C -0.806 174.012 174.700 0.196 0.000 1.000 34 T CA -0.262 61.871 62.100 0.054 0.000 0.977 34 T CB 1.132 69.988 68.868 -0.020 0.000 0.979 34 T HN 0.570 nan 8.240 nan 0.000 0.446 35 F N -0.439 119.541 119.950 0.051 0.000 2.631 35 F HA 0.938 5.465 4.527 0.001 0.000 0.308 35 F C -0.089 175.786 175.800 0.125 0.000 1.097 35 F CA -0.961 57.100 58.000 0.101 0.000 0.952 35 F CB 1.456 40.529 39.000 0.122 0.000 1.307 35 F HN 0.904 nan 8.300 nan 0.000 0.450 36 G N 1.021 110.022 108.800 0.334 0.000 2.328 36 G HA2 0.386 4.347 3.960 0.001 0.000 0.295 36 G HA3 0.386 4.347 3.960 0.001 0.000 0.295 36 G C -1.971 173.034 174.900 0.176 0.000 1.413 36 G CA -1.537 43.714 45.100 0.251 0.000 0.817 36 G HN 0.826 nan 8.290 nan 0.000 0.546 37 R N 0.347 120.812 120.500 -0.057 0.000 2.538 37 R HA 0.112 4.453 4.340 0.001 0.000 0.282 37 R C 1.620 177.794 176.300 -0.210 0.000 1.009 37 R CA 0.282 56.150 56.100 -0.387 0.000 1.063 37 R CB 0.871 30.979 30.300 -0.320 0.000 0.945 37 R HN 0.623 nan 8.270 nan 0.000 0.414 38 K N 2.901 123.157 120.400 -0.241 0.000 2.097 38 K HA -0.140 4.181 4.320 0.001 0.000 0.205 38 K C 0.386 176.920 176.600 -0.110 0.000 1.050 38 K CA 1.391 57.599 56.287 -0.132 0.000 0.938 38 K CB 0.147 32.571 32.500 -0.127 0.000 0.718 38 K HN 0.575 nan 8.250 nan 0.000 0.442 39 N N 0.813 119.432 118.700 -0.135 0.000 2.413 39 N HA -0.054 4.687 4.740 0.001 0.000 0.207 39 N C -0.858 174.601 175.510 -0.086 0.000 1.206 39 N CA 0.019 53.010 53.050 -0.099 0.000 0.832 39 N CB 0.307 38.733 38.487 -0.102 0.000 1.037 39 N HN 0.101 nan 8.380 nan 0.000 0.467 40 D N -0.283 120.065 120.400 -0.087 0.000 2.319 40 D HA 0.174 4.815 4.640 0.001 0.000 0.237 40 D C -2.358 173.908 176.300 -0.056 0.000 1.353 40 D CA -1.795 52.164 54.000 -0.068 0.000 0.992 40 D CB 1.493 42.248 40.800 -0.073 0.000 1.368 40 D HN -0.168 nan 8.370 nan 0.000 0.564 41 P HA -0.052 nan 4.420 nan 0.000 0.234 41 P C 1.170 178.446 177.300 -0.041 0.000 1.167 41 P CA 0.716 63.792 63.100 -0.041 0.000 0.763 41 P CB 0.346 32.024 31.700 -0.036 0.000 0.835 42 S N -1.410 114.266 115.700 -0.040 0.000 2.406 42 S HA -0.071 4.400 4.470 0.001 0.000 0.224 42 S C 1.087 175.662 174.600 -0.041 0.000 1.030 42 S CA 0.362 58.539 58.200 -0.038 0.000 0.958 42 S CB -0.946 62.235 63.200 -0.032 0.000 0.811 42 S HN 0.023 nan 8.310 nan 0.000 0.489 43 D N 2.690 123.066 120.400 -0.040 0.000 2.435 43 D HA 0.246 4.887 4.640 0.001 0.000 0.230 43 D C -0.775 175.492 176.300 -0.055 0.000 1.215 43 D CA 0.058 54.036 54.000 -0.035 0.000 0.947 43 D CB -0.009 40.783 40.800 -0.013 0.000 1.048 43 D HN 0.212 nan 8.370 nan 0.000 0.512 44 E N 2.410 122.552 120.200 -0.095 0.000 2.278 44 E HA 0.307 4.658 4.350 0.001 0.000 0.272 44 E C -0.794 175.661 176.600 -0.241 0.000 0.890 44 E CA -0.706 55.603 56.400 -0.151 0.000 0.770 44 E CB 1.821 31.457 29.700 -0.105 0.000 1.212 44 E HN 0.211 nan 8.360 nan 0.000 0.415 45 T N 1.878 116.148 114.554 -0.473 0.000 2.807 45 T HA 0.567 4.918 4.350 0.001 0.000 0.279 45 T C -0.233 174.154 174.700 -0.521 0.000 0.993 45 T CA -0.453 61.305 62.100 -0.570 0.000 0.970 45 T CB 1.468 69.778 68.868 -0.930 0.000 0.950 45 T HN 0.186 nan 8.240 nan 0.000 0.441 46 T N 2.341 116.751 114.554 -0.239 0.000 2.885 46 T HA 0.695 5.046 4.350 0.001 0.000 0.285 46 T C -0.667 174.026 174.700 -0.011 0.000 1.019 46 T CA -0.570 61.469 62.100 -0.102 0.000 1.010 46 T CB 1.602 70.432 68.868 -0.064 0.000 1.022 46 T HN 0.344 nan 8.240 nan 0.000 0.466 47 V N 2.166 122.112 119.914 0.054 0.000 2.789 47 V HA 0.442 4.563 4.120 0.001 0.000 0.311 47 V C -0.871 175.259 176.094 0.060 0.000 1.073 47 V CA -0.883 61.466 62.300 0.082 0.000 0.921 47 V CB 2.190 34.103 31.823 0.150 0.000 1.009 47 V HN 0.900 nan 8.190 nan 0.000 0.426 48 D N 4.810 125.243 120.400 0.056 0.000 2.392 48 D HA 0.534 5.175 4.640 0.001 0.000 0.228 48 D C -1.129 175.205 176.300 0.057 0.000 1.074 48 D CA -0.124 53.906 54.000 0.051 0.000 0.838 48 D CB 1.223 42.051 40.800 0.048 0.000 1.067 48 D HN 0.364 nan 8.370 nan 0.000 0.511 49 L N 2.150 123.409 121.223 0.061 0.000 2.354 49 L HA 0.422 4.763 4.340 0.001 0.000 0.269 49 L C 1.021 177.937 176.870 0.076 0.000 1.005 49 L CA -0.986 53.904 54.840 0.084 0.000 0.819 49 L CB 1.997 44.139 42.059 0.137 0.000 1.311 49 L HN 0.314 nan 8.230 nan 0.000 0.423 50 T N -2.305 112.293 114.554 0.073 0.000 2.868 50 T HA 0.123 4.473 4.350 0.001 0.000 0.292 50 T C 1.148 175.901 174.700 0.089 0.000 1.028 50 T CA -0.534 61.602 62.100 0.061 0.000 1.059 50 T CB 1.201 70.095 68.868 0.044 0.000 0.991 50 T HN 0.574 nan 8.240 nan 0.000 0.531 51 S N 1.413 117.158 115.700 0.076 0.000 2.387 51 S HA -0.187 4.283 4.470 0.001 0.000 0.230 51 S C 2.375 177.030 174.600 0.092 0.000 1.035 51 S CA 1.504 59.763 58.200 0.097 0.000 1.014 51 S CB -0.875 62.364 63.200 0.066 0.000 0.836 51 S HN 0.977 nan 8.310 nan 0.000 0.466 52 S N 1.159 116.892 115.700 0.056 0.000 2.440 52 S HA -0.049 4.422 4.470 0.001 0.000 0.240 52 S C 0.644 175.251 174.600 0.012 0.000 1.014 52 S CA 0.620 58.836 58.200 0.025 0.000 0.980 52 S CB -0.776 62.433 63.200 0.016 0.000 0.775 52 S HN 0.473 nan 8.310 nan 0.000 0.499 53 I N 2.631 123.239 120.570 0.063 0.000 2.342 53 I HA 0.195 4.366 4.170 0.001 0.000 0.291 53 I C 1.262 177.357 176.117 -0.037 0.000 1.010 53 I CA -0.154 61.169 61.300 0.039 0.000 1.308 53 I CB 1.554 39.631 38.000 0.129 0.000 1.400 53 I HN 0.259 nan 8.210 nan 0.000 0.488 54 T N -0.021 114.294 114.554 -0.398 0.000 3.040 54 T HA 0.188 4.538 4.350 0.001 0.000 0.266 54 T C 0.387 174.162 174.700 -1.541 0.000 1.005 54 T CA -0.313 61.157 62.100 -1.051 0.000 0.906 54 T CB 0.356 68.828 68.868 -0.660 0.000 1.082 54 T HN 0.461 nan 8.240 nan 0.000 0.531 55 S N 0.067 115.228 115.700 -0.898 0.000 2.550 55 S HA 0.770 5.241 4.470 0.001 0.000 0.270 55 S C -2.016 172.470 174.600 -0.191 0.000 1.145 55 S CA -0.843 56.996 58.200 -0.600 0.000 0.852 55 S CB 1.162 64.131 63.200 -0.385 0.000 1.119 55 S HN 0.403 nan 8.310 nan 0.000 0.465 56 L N 1.891 123.089 121.223 -0.041 0.000 2.424 56 L HA 0.591 4.932 4.340 0.001 0.000 0.258 56 L C -0.764 176.071 176.870 -0.058 0.000 0.995 56 L CA -0.876 53.971 54.840 0.012 0.000 0.821 56 L CB 2.606 44.730 42.059 0.108 0.000 1.383 56 L HN 0.541 nan 8.230 nan 0.000 0.410 57 T N 2.886 117.395 114.554 -0.075 0.000 2.772 57 T HA 0.569 4.920 4.350 0.001 0.000 0.288 57 T C -0.278 174.344 174.700 -0.131 0.000 0.994 57 T CA -0.357 61.680 62.100 -0.105 0.000 0.951 57 T CB 0.696 69.515 68.868 -0.082 0.000 0.933 57 T HN 0.242 nan 8.240 nan 0.000 0.447 58 L N 4.095 125.200 121.223 -0.196 0.000 2.312 58 L HA 0.649 4.989 4.340 0.001 0.000 0.281 58 L C 1.008 177.781 176.870 -0.163 0.000 1.070 58 L CA -0.559 54.126 54.840 -0.258 0.000 0.805 58 L CB 1.169 42.971 42.059 -0.428 0.000 1.174 58 L HN 0.706 nan 8.230 nan 0.000 0.434 59 T N -1.385 113.103 114.554 -0.110 0.000 2.864 59 T HA 0.416 4.766 4.350 0.001 0.000 0.289 59 T C 0.039 174.727 174.700 -0.020 0.000 1.082 59 T CA -0.778 61.288 62.100 -0.057 0.000 1.009 59 T CB 1.545 70.395 68.868 -0.030 0.000 1.234 59 T HN 0.631 nan 8.240 nan 0.000 0.526 60 N N -0.390 118.309 118.700 -0.000 0.000 2.780 60 N HA -0.106 4.635 4.740 0.001 0.000 0.248 60 N C -0.744 174.790 175.510 0.039 0.000 1.102 60 N CA 0.546 53.614 53.050 0.030 0.000 0.697 60 N CB -1.631 36.887 38.487 0.051 0.000 1.028 60 N HN 0.616 nan 8.380 nan 0.000 0.554 61 L N 0.104 121.324 121.223 -0.004 0.000 2.375 61 L HA 0.424 4.765 4.340 0.001 0.000 0.268 61 L C 0.878 177.816 176.870 0.114 0.000 1.058 61 L CA -0.754 54.074 54.840 -0.020 0.000 0.803 61 L CB 0.970 42.850 42.059 -0.299 0.000 1.212 61 L HN 0.114 nan 8.230 nan 0.000 0.451 62 E N 1.322 121.680 120.200 0.264 0.000 2.319 62 E HA 0.298 4.648 4.350 0.001 0.000 0.268 62 E C -2.350 174.359 176.600 0.183 0.000 1.050 62 E CA -1.852 54.662 56.400 0.190 0.000 0.878 62 E CB 0.830 30.629 29.700 0.165 0.000 1.066 62 E HN 0.286 nan 8.360 nan 0.000 0.406 63 P HA -0.099 nan 4.420 nan 0.000 0.270 63 P C -0.172 177.180 177.300 0.086 0.000 1.223 63 P CA 0.068 63.224 63.100 0.094 0.000 0.785 63 P CB 0.321 32.058 31.700 0.062 0.000 0.923 64 N N -0.389 118.357 118.700 0.078 0.000 2.698 64 N HA -0.199 4.542 4.740 0.001 0.000 0.258 64 N C -1.010 174.519 175.510 0.032 0.000 0.978 64 N CA 0.533 53.615 53.050 0.054 0.000 0.777 64 N CB -0.550 37.957 38.487 0.033 0.000 0.907 64 N HN 0.369 nan 8.380 nan 0.000 0.543 65 T N 0.264 114.849 114.554 0.051 0.000 2.906 65 T HA 0.319 4.670 4.350 0.001 0.000 0.295 65 T C -0.297 174.330 174.700 -0.123 0.000 1.061 65 T CA -0.387 61.679 62.100 -0.056 0.000 1.000 65 T CB 1.934 70.751 68.868 -0.085 0.000 1.103 65 T HN -0.012 nan 8.240 nan 0.000 0.486 66 T N 2.696 117.081 114.554 -0.281 0.000 2.749 66 T HA 0.535 4.886 4.350 0.001 0.000 0.287 66 T C -1.101 173.279 174.700 -0.533 0.000 0.970 66 T CA -0.230 61.690 62.100 -0.300 0.000 0.980 66 T CB 0.009 68.763 68.868 -0.190 0.000 0.924 66 T HN 0.361 nan 8.240 nan 0.000 0.456 67 Y N 1.409 121.400 120.300 -0.514 0.000 2.487 67 Y HA 0.523 5.073 4.550 0.001 0.000 0.337 67 Y C 0.516 176.211 175.900 -0.341 0.000 1.076 67 Y CA -1.167 56.652 58.100 -0.469 0.000 1.115 67 Y CB 1.563 39.626 38.460 -0.662 0.000 1.235 67 Y HN 0.557 nan 8.280 nan 0.000 0.468 68 E N 2.729 122.960 120.200 0.053 0.000 2.210 68 E HA 0.598 4.949 4.350 0.001 0.000 0.266 68 E C -1.715 175.005 176.600 0.201 0.000 0.883 68 E CA -0.512 55.947 56.400 0.098 0.000 0.761 68 E CB 1.112 30.837 29.700 0.043 0.000 1.156 68 E HN 0.609 nan 8.360 nan 0.000 0.412 69 I N 4.187 124.887 120.570 0.217 0.000 2.389 69 I HA 0.436 4.607 4.170 0.001 0.000 0.288 69 I C -0.182 176.005 176.117 0.116 0.000 0.999 69 I CA -0.724 60.703 61.300 0.213 0.000 1.129 69 I CB 1.695 39.835 38.000 0.235 0.000 1.288 69 I HN 0.357 nan 8.210 nan 0.000 0.444 70 R N 6.696 127.244 120.500 0.079 0.000 2.360 70 R HA 0.670 5.011 4.340 0.001 0.000 0.318 70 R C -1.069 175.221 176.300 -0.017 0.000 0.950 70 R CA -0.619 55.498 56.100 0.029 0.000 0.837 70 R CB 2.046 32.359 30.300 0.022 0.000 1.165 70 R HN 0.556 nan 8.270 nan 0.000 0.458 71 I N 3.354 123.888 120.570 -0.061 0.000 2.404 71 I HA 0.434 4.605 4.170 0.001 0.000 0.293 71 I C -0.460 175.610 176.117 -0.079 0.000 0.992 71 I CA -1.068 60.146 61.300 -0.144 0.000 1.149 71 I CB 2.079 39.886 38.000 -0.321 0.000 1.315 71 I HN 0.189 nan 8.210 nan 0.000 0.446 72 V N 4.665 124.547 119.914 -0.054 0.000 2.789 72 V HA 0.655 4.776 4.120 0.001 0.000 0.311 72 V C -0.089 176.017 176.094 0.019 0.000 1.073 72 V CA -0.636 61.676 62.300 0.021 0.000 0.921 72 V CB 2.017 33.897 31.823 0.094 0.000 1.009 72 V HN 0.829 nan 8.190 nan 0.000 0.426 73 A N 4.833 127.670 122.820 0.029 0.000 2.290 73 A HA 0.883 5.204 4.320 0.001 0.000 0.310 73 A C -0.113 177.443 177.584 -0.048 0.000 1.202 73 A CA -0.576 51.460 52.037 -0.002 0.000 0.837 73 A CB 0.669 19.675 19.000 0.010 0.000 1.139 73 A HN 0.985 nan 8.150 nan 0.000 0.509 74 R N 1.343 121.768 120.500 -0.125 0.000 2.892 74 R HA 0.738 5.079 4.340 0.001 0.000 0.265 74 R C -1.321 174.831 176.300 -0.247 0.000 1.025 74 R CA -0.889 55.000 56.100 -0.353 0.000 0.982 74 R CB 1.227 31.237 30.300 -0.483 0.000 1.185 74 R HN 0.426 nan 8.270 nan 0.000 0.484 75 N N 0.574 119.090 118.700 -0.307 0.000 2.700 75 N HA 0.181 4.922 4.740 0.001 0.000 0.242 75 N C -0.059 175.346 175.510 -0.176 0.000 1.541 75 N CA 0.437 53.383 53.050 -0.173 0.000 0.764 75 N CB 1.436 39.855 38.487 -0.113 0.000 1.319 75 N HN 1.033 nan 8.380 nan 0.000 0.518 76 G N 1.553 110.248 108.800 -0.174 0.000 4.754 76 G HA2 -0.377 3.584 3.960 0.001 0.000 0.222 76 G HA3 -0.377 3.584 3.960 0.001 0.000 0.222 76 G C 0.557 175.384 174.900 -0.122 0.000 1.377 76 G CA 0.647 45.680 45.100 -0.112 0.000 0.942 76 G HN 0.480 nan 8.290 nan 0.000 0.671 77 Q N -0.647 119.077 119.800 -0.126 0.000 2.081 77 Q HA 0.217 4.558 4.340 0.001 0.000 0.220 77 Q C -0.087 175.901 176.000 -0.019 0.000 0.775 77 Q CA -0.136 55.659 55.803 -0.015 0.000 0.983 77 Q CB 1.126 29.891 28.738 0.045 0.000 1.188 77 Q HN 0.445 nan 8.270 nan 0.000 0.458 78 Q N 0.766 120.465 119.800 -0.167 0.000 2.398 78 Q HA 0.288 4.629 4.340 0.001 0.000 0.251 78 Q C -1.277 174.602 176.000 -0.202 0.000 0.999 78 Q CA -0.071 55.684 55.803 -0.080 0.000 0.874 78 Q CB 0.703 29.411 28.738 -0.050 0.000 1.215 78 Q HN 0.162 nan 8.270 nan 0.000 0.470 79 Y N 0.161 120.462 120.300 0.002 0.000 2.334 79 Y HA 0.257 4.808 4.550 0.001 0.000 0.328 79 Y C 1.123 177.025 175.900 0.002 0.000 1.130 79 Y CA -0.571 57.529 58.100 0.000 0.000 1.163 79 Y CB 1.317 39.774 38.460 -0.004 0.000 1.207 79 Y HN 0.443 nan 8.280 nan 0.000 0.471 80 S N 3.854 119.629 115.700 0.125 0.000 2.669 80 S HA 0.531 5.002 4.470 0.001 0.000 0.270 80 S C -2.661 171.990 174.600 0.085 0.000 1.225 80 S CA -1.461 56.788 58.200 0.082 0.000 0.991 80 S CB 0.883 64.116 63.200 0.055 0.000 0.987 80 S HN 0.425 nan 8.310 nan 0.000 0.552 81 P HA 0.263 nan 4.420 nan 0.000 0.268 81 P C -2.545 174.782 177.300 0.046 0.000 1.205 81 P CA -1.210 61.919 63.100 0.047 0.000 0.771 81 P CB -0.467 31.255 31.700 0.036 0.000 0.858 82 P HA 0.089 nan 4.420 nan 0.000 0.274 82 P C -0.600 176.719 177.300 0.032 0.000 1.231 82 P CA 0.002 63.118 63.100 0.028 0.000 0.790 82 P CB 0.721 32.431 31.700 0.016 0.000 0.951 83 V N 1.862 121.793 119.914 0.029 0.000 2.581 83 V HA 0.556 4.677 4.120 0.001 0.000 0.303 83 V C 0.442 176.560 176.094 0.039 0.000 1.041 83 V CA -0.222 62.106 62.300 0.047 0.000 0.907 83 V CB 1.565 33.425 31.823 0.063 0.000 0.994 83 V HN 0.871 nan 8.190 nan 0.000 0.442 84 S N 2.245 117.978 115.700 0.056 0.000 2.556 84 S HA 0.878 5.349 4.470 0.001 0.000 0.271 84 S C -0.775 173.876 174.600 0.086 0.000 1.135 84 S CA -0.705 57.533 58.200 0.064 0.000 0.858 84 S CB 2.404 65.636 63.200 0.054 0.000 1.114 84 S HN 0.653 nan 8.310 nan 0.000 0.468 85 T N 1.358 115.980 114.554 0.114 0.000 2.864 85 T HA 0.868 5.219 4.350 0.001 0.000 0.299 85 T C -0.859 173.949 174.700 0.180 0.000 1.166 85 T CA -0.712 61.473 62.100 0.143 0.000 1.007 85 T CB 1.778 70.744 68.868 0.164 0.000 1.219 85 T HN 1.146 nan 8.240 nan 0.000 0.506 86 T N -0.212 114.455 114.554 0.188 0.000 2.909 86 T HA 0.865 5.216 4.350 0.001 0.000 0.299 86 T C -1.178 173.671 174.700 0.248 0.000 1.073 86 T CA -0.911 61.282 62.100 0.155 0.000 0.999 86 T CB 1.370 70.269 68.868 0.053 0.000 1.098 86 T HN 0.742 nan 8.240 nan 0.000 0.477 87 F N -1.377 118.635 119.950 0.103 0.000 2.711 87 F HA 0.852 5.379 4.527 0.001 0.000 0.313 87 F C -1.195 174.681 175.800 0.126 0.000 1.141 87 F CA -1.048 57.008 58.000 0.093 0.000 0.941 87 F CB 1.344 40.391 39.000 0.078 0.000 1.349 87 F HN 0.628 nan 8.300 nan 0.000 0.464 88 T N 0.826 115.502 114.554 0.202 0.000 2.861 88 T HA 0.513 4.864 4.350 0.001 0.000 0.287 88 T C -0.421 174.430 174.700 0.251 0.000 1.003 88 T CA -0.578 61.588 62.100 0.111 0.000 0.977 88 T CB 1.564 70.471 68.868 0.065 0.000 0.996 88 T HN 0.946 nan 8.240 nan 0.000 0.448 89 T N 0.775 115.470 114.554 0.234 0.000 2.860 89 T HA 0.516 4.867 4.350 0.001 0.000 0.299 89 T C 1.104 175.888 174.700 0.139 0.000 1.045 89 T CA -0.651 61.586 62.100 0.227 0.000 1.071 89 T CB 0.485 69.484 68.868 0.220 0.000 0.985 89 T HN 0.697 nan 8.240 nan 0.000 0.537 90 G N 0.900 109.766 108.800 0.109 0.000 2.720 90 G HA2 0.407 4.368 3.960 0.001 0.000 0.237 90 G HA3 0.407 4.368 3.960 0.001 0.000 0.237 90 G C 0.163 175.101 174.900 0.063 0.000 1.239 90 G CA -0.174 44.970 45.100 0.074 0.000 0.847 90 G HN 1.242 nan 8.290 nan 0.000 0.593 91 S N -0.041 115.688 115.700 0.048 0.000 2.664 91 S HA 0.698 5.169 4.470 0.001 0.000 0.304 91 S C 0.182 174.800 174.600 0.031 0.000 1.099 91 S CA -0.997 57.226 58.200 0.039 0.000 1.003 91 S CB 1.391 64.611 63.200 0.032 0.000 1.092 91 S HN 0.496 nan 8.310 nan 0.000 0.525 92 L N 0.000 121.239 121.223 0.026 0.000 2.949 92 L HA 0.000 4.341 4.340 0.001 0.000 0.249 92 L CA 0.000 54.853 54.840 0.022 0.000 0.813 92 L CB 0.000 42.071 42.059 0.019 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502