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 3fik_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.127 176.300 -0.288 0.000 1.140 1 M CA 0.000 55.210 55.300 -0.150 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 Y N 0.081 120.390 120.300 0.015 0.000 2.446 2 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 2 Y C -0.134 175.790 175.900 0.040 0.000 0.984 2 Y CA -0.647 57.465 58.100 0.021 0.000 1.058 2 Y CB 2.138 40.602 38.460 0.007 0.000 1.220 2 Y HN 0.657 nan 8.280 nan 0.000 0.455 3 A N 1.727 124.706 122.820 0.265 0.000 2.469 3 A HA 0.935 5.255 4.320 0.000 0.000 0.299 3 A C -1.762 176.006 177.584 0.307 0.000 1.098 3 A CA -0.765 51.418 52.037 0.244 0.000 0.737 3 A CB 1.501 20.609 19.000 0.179 0.000 1.312 3 A HN 0.466 nan 8.150 nan 0.000 0.414 4 V N 1.216 121.303 119.914 0.289 0.000 2.686 4 V HA 0.762 4.882 4.120 0.000 0.000 0.306 4 V C -1.233 175.020 176.094 0.265 0.000 1.065 4 V CA -0.339 62.058 62.300 0.161 0.000 0.894 4 V CB 1.068 32.928 31.823 0.061 0.000 1.004 4 V HN 1.131 nan 8.190 nan 0.000 0.424 5 F N 1.246 121.210 119.950 0.024 0.000 2.703 5 F HA 0.567 5.094 4.527 0.000 0.000 0.308 5 F C -0.725 175.084 175.800 0.014 0.000 1.126 5 F CA -1.184 56.822 58.000 0.010 0.000 0.959 5 F CB 1.457 40.384 39.000 -0.121 0.000 1.297 5 F HN 0.327 nan 8.300 nan 0.000 0.441 6 Q N 1.524 121.413 119.800 0.149 0.000 2.263 6 Q HA 0.180 4.520 4.340 0.000 0.000 0.270 6 Q C 0.139 176.190 176.000 0.086 0.000 1.104 6 Q CA 0.290 56.149 55.803 0.095 0.000 0.909 6 Q CB 1.134 29.992 28.738 0.201 0.000 1.214 6 Q HN 0.810 nan 8.270 nan 0.000 0.400 7 S N 1.419 117.063 115.700 -0.093 0.000 2.597 7 S HA 0.307 4.777 4.470 0.000 0.000 0.224 7 S C 0.873 175.520 174.600 0.079 0.000 0.955 7 S CA 0.283 58.463 58.200 -0.033 0.000 0.933 7 S CB 0.435 63.520 63.200 -0.193 0.000 0.788 7 S HN 0.903 nan 8.310 nan 0.000 0.488 8 G N 1.216 110.075 108.800 0.098 0.000 1.781 8 G HA2 0.012 3.972 3.960 0.000 0.000 0.082 8 G HA3 0.012 3.972 3.960 0.000 0.000 0.082 8 G C 0.490 175.439 174.900 0.081 0.000 0.919 8 G CA -0.206 44.956 45.100 0.104 0.000 1.202 8 G HN 0.336 nan 8.290 nan 0.000 0.393 9 G N 1.328 110.165 108.800 0.061 0.000 3.371 9 G HA2 0.551 4.511 3.960 0.000 0.000 0.248 9 G HA3 0.551 4.511 3.960 0.000 0.000 0.248 9 G C 0.382 175.303 174.900 0.035 0.000 1.161 9 G CA 1.394 46.524 45.100 0.050 0.000 0.796 9 G HN 1.004 nan 8.290 nan 0.000 0.539 10 K N -1.543 118.870 120.400 0.022 0.000 2.499 10 K HA 0.611 4.931 4.320 0.000 0.000 0.284 10 K C -1.331 175.246 176.600 -0.038 0.000 1.039 10 K CA -1.001 55.285 56.287 -0.003 0.000 0.873 10 K CB 1.068 33.563 32.500 -0.009 0.000 1.545 10 K HN 0.027 nan 8.250 nan 0.000 0.402 11 Q N -0.623 119.129 119.800 -0.080 0.000 2.552 11 Q HA 0.467 4.807 4.340 0.000 0.000 0.289 11 Q C -1.672 174.191 176.000 -0.228 0.000 1.097 11 Q CA -1.036 54.657 55.803 -0.183 0.000 0.812 11 Q CB 2.215 30.884 28.738 -0.116 0.000 1.460 11 Q HN 0.629 nan 8.270 nan 0.000 0.452 12 H N -0.216 118.478 119.070 -0.627 0.000 3.079 12 H HA 0.506 5.062 4.556 0.000 0.000 0.356 12 H C -1.930 173.147 175.328 -0.418 0.000 1.221 12 H CA -0.620 55.117 56.048 -0.519 0.000 1.185 12 H CB 1.521 30.972 29.762 -0.518 0.000 1.882 12 H HN 0.470 nan 8.280 nan 0.000 0.543 13 R N 4.120 124.147 120.500 -0.787 0.000 2.451 13 R HA 0.692 5.032 4.340 0.000 0.000 0.307 13 R C -1.972 174.099 176.300 -0.381 0.000 0.965 13 R CA -0.749 55.136 56.100 -0.357 0.000 0.865 13 R CB 1.167 31.326 30.300 -0.236 0.000 1.174 13 R HN 0.393 nan 8.270 nan 0.000 0.455 14 V N 3.471 123.420 119.914 0.059 0.000 3.049 14 V HA 0.538 4.658 4.120 0.000 0.000 0.309 14 V C -0.812 175.288 176.094 0.010 0.000 1.148 14 V CA -0.470 61.889 62.300 0.099 0.000 0.990 14 V CB 2.736 34.669 31.823 0.184 0.000 1.039 14 V HN 1.011 nan 8.190 nan 0.000 0.430 15 S N 3.235 118.807 115.700 -0.213 0.000 2.672 15 S HA 0.549 5.020 4.470 0.000 0.000 0.276 15 S C -0.125 174.355 174.600 -0.201 0.000 1.207 15 S CA -0.506 57.401 58.200 -0.488 0.000 1.002 15 S CB 1.326 64.124 63.200 -0.670 0.000 0.998 15 S HN 0.909 nan 8.310 nan 0.000 0.542 16 E N -0.151 119.931 120.200 -0.198 0.000 2.384 16 E HA 0.380 4.730 4.350 0.000 0.000 0.266 16 E C 1.112 177.668 176.600 -0.074 0.000 1.012 16 E CA 0.678 57.013 56.400 -0.109 0.000 0.901 16 E CB -0.198 29.442 29.700 -0.100 0.000 0.967 16 E HN 1.166 nan 8.360 nan 0.000 0.435 17 G N 3.385 112.162 108.800 -0.038 0.000 2.141 17 G HA2 -0.212 3.748 3.960 0.000 0.000 0.242 17 G HA3 -0.212 3.748 3.960 0.000 0.000 0.242 17 G C -0.288 174.609 174.900 -0.005 0.000 0.982 17 G CA -0.075 45.013 45.100 -0.020 0.000 0.662 17 G HN 0.479 nan 8.290 nan 0.000 0.527 18 Q N 1.273 121.076 119.800 0.005 0.000 2.347 18 Q HA 0.456 4.796 4.340 0.000 0.000 0.262 18 Q C 0.162 176.193 176.000 0.051 0.000 0.980 18 Q CA -0.160 55.660 55.803 0.028 0.000 0.867 18 Q CB 1.424 30.186 28.738 0.040 0.000 1.242 18 Q HN 0.286 nan 8.270 nan 0.000 0.453 19 T N 1.414 115.997 114.554 0.049 0.000 2.916 19 T HA 0.282 4.632 4.350 0.000 0.000 0.303 19 T C 0.105 174.850 174.700 0.076 0.000 1.025 19 T CA -0.152 61.983 62.100 0.059 0.000 1.142 19 T CB 0.803 69.698 68.868 0.045 0.000 0.947 19 T HN 0.375 nan 8.240 nan 0.000 0.544 20 V N 3.104 123.073 119.914 0.092 0.000 3.040 20 V HA 0.765 4.885 4.120 0.000 0.000 0.312 20 V C -0.974 175.163 176.094 0.072 0.000 1.115 20 V CA -1.335 61.015 62.300 0.083 0.000 0.998 20 V CB 2.326 34.228 31.823 0.133 0.000 1.042 20 V HN 0.892 nan 8.190 nan 0.000 0.433 21 R N 4.439 124.953 120.500 0.025 0.000 2.439 21 R HA 0.779 5.119 4.340 0.000 0.000 0.310 21 R C -1.706 174.611 176.300 0.029 0.000 0.955 21 R CA -0.470 55.659 56.100 0.048 0.000 0.853 21 R CB 1.456 31.741 30.300 -0.025 0.000 1.171 21 R HN 0.732 nan 8.270 nan 0.000 0.449 22 L N -0.334 120.992 121.223 0.171 0.000 2.341 22 L HA 0.585 4.925 4.340 0.000 0.000 0.254 22 L C -0.711 176.355 176.870 0.325 0.000 1.040 22 L CA -1.084 53.858 54.840 0.170 0.000 0.837 22 L CB 1.086 43.217 42.059 0.120 0.000 1.425 22 L HN 0.523 nan 8.230 nan 0.000 0.414 23 E N 0.805 121.166 120.200 0.268 0.000 2.652 23 E HA -0.026 4.324 4.350 0.000 0.000 0.255 23 E C -0.524 176.165 176.600 0.148 0.000 0.952 23 E CA -0.041 56.485 56.400 0.210 0.000 0.947 23 E CB 0.191 29.977 29.700 0.143 0.000 0.912 23 E HN 0.394 nan 8.360 nan 0.000 0.489 24 K N 2.854 123.283 120.400 0.049 0.000 2.600 24 K HA -0.043 4.277 4.320 0.000 0.000 0.280 24 K C -0.806 175.801 176.600 0.011 0.000 0.971 24 K CA 0.899 57.186 56.287 -0.000 0.000 1.053 24 K CB 0.177 32.630 32.500 -0.079 0.000 0.856 24 K HN 0.425 nan 8.250 nan 0.000 0.495 25 L N 2.359 123.568 121.223 -0.023 0.000 2.479 25 L HA 0.290 4.630 4.340 0.000 0.000 0.255 25 L C 0.283 177.098 176.870 -0.092 0.000 1.026 25 L CA -0.928 53.902 54.840 -0.018 0.000 0.842 25 L CB 2.055 44.149 42.059 0.059 0.000 1.444 25 L HN 0.595 nan 8.230 nan 0.000 0.409 26 D N 0.361 120.716 120.400 -0.075 0.000 2.183 26 D HA 0.004 4.644 4.640 0.000 0.000 0.203 26 D C 0.754 177.020 176.300 -0.057 0.000 0.969 26 D CA 0.735 54.675 54.000 -0.099 0.000 0.842 26 D CB 0.329 41.084 40.800 -0.076 0.000 0.957 26 D HN 0.340 nan 8.370 nan 0.000 0.484 27 I N 1.270 121.835 120.570 -0.009 0.000 2.578 27 I HA 0.095 4.265 4.170 0.000 0.000 0.286 27 I C 0.095 176.284 176.117 0.119 0.000 1.126 27 I CA -0.566 60.750 61.300 0.026 0.000 1.380 27 I CB 0.165 38.156 38.000 -0.014 0.000 1.408 27 I HN -0.092 nan 8.210 nan 0.000 0.532 28 A N 5.534 128.418 122.820 0.107 0.000 2.483 28 A HA 0.172 4.492 4.320 0.000 0.000 0.238 28 A C 0.659 178.245 177.584 0.004 0.000 1.070 28 A CA 0.079 52.204 52.037 0.146 0.000 0.770 28 A CB 0.159 19.192 19.000 0.055 0.000 1.008 28 A HN 0.801 nan 8.150 nan 0.000 0.497 29 T N 0.704 115.172 114.554 -0.142 0.000 2.898 29 T HA 0.322 4.672 4.350 0.000 0.000 0.331 29 T C 1.564 176.218 174.700 -0.077 0.000 1.085 29 T CA 2.053 64.056 62.100 -0.161 0.000 1.129 29 T CB -0.182 68.513 68.868 -0.289 0.000 1.054 29 T HN 2.429 nan 8.240 nan 0.000 0.540 30 G N 2.707 111.470 108.800 -0.061 0.000 2.162 30 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 30 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 30 G C -0.007 174.873 174.900 -0.032 0.000 0.976 30 G CA 0.673 45.749 45.100 -0.040 0.000 0.655 30 G HN 0.815 nan 8.290 nan 0.000 0.533 31 E N -0.105 120.075 120.200 -0.033 0.000 2.285 31 E HA 0.630 4.980 4.350 0.000 0.000 0.254 31 E C 0.432 177.012 176.600 -0.033 0.000 1.011 31 E CA -0.198 56.183 56.400 -0.032 0.000 0.873 31 E CB 0.943 30.623 29.700 -0.035 0.000 1.229 31 E HN 0.311 nan 8.360 nan 0.000 0.422 32 T N -1.701 112.829 114.554 -0.040 0.000 2.907 32 T HA 0.488 4.838 4.350 0.000 0.000 0.284 32 T C -0.429 174.225 174.700 -0.077 0.000 1.004 32 T CA -0.836 61.236 62.100 -0.048 0.000 1.063 32 T CB 1.312 70.153 68.868 -0.046 0.000 0.992 32 T HN 0.214 nan 8.240 nan 0.000 0.483 33 V N 1.669 121.519 119.914 -0.106 0.000 2.588 33 V HA 0.592 4.712 4.120 0.000 0.000 0.304 33 V C -1.377 174.531 176.094 -0.310 0.000 1.042 33 V CA -0.651 61.520 62.300 -0.215 0.000 0.877 33 V CB 1.705 33.420 31.823 -0.180 0.000 0.996 33 V HN 0.991 nan 8.190 nan 0.000 0.425 34 E N 5.743 125.694 120.200 -0.416 0.000 2.187 34 E HA 0.448 4.798 4.350 0.000 0.000 0.268 34 E C -1.635 174.671 176.600 -0.490 0.000 0.896 34 E CA -0.196 56.026 56.400 -0.297 0.000 0.766 34 E CB 2.198 31.799 29.700 -0.166 0.000 1.142 34 E HN 0.649 nan 8.360 nan 0.000 0.408 35 F N 1.092 120.976 119.950 -0.109 0.000 2.359 35 F HA 0.314 4.841 4.527 0.000 0.000 0.369 35 F C 1.171 176.899 175.800 -0.119 0.000 1.084 35 F CA -0.587 57.344 58.000 -0.115 0.000 1.096 35 F CB 1.302 40.202 39.000 -0.168 0.000 1.335 35 F HN 0.629 nan 8.300 nan 0.000 0.457 36 A N 1.940 124.752 122.820 -0.013 0.000 1.908 36 A HA -0.142 4.178 4.320 0.000 0.000 0.218 36 A C 0.934 178.485 177.584 -0.055 0.000 1.181 36 A CA 1.220 53.229 52.037 -0.047 0.000 0.627 36 A CB -0.644 18.310 19.000 -0.078 0.000 0.818 36 A HN 0.708 nan 8.150 nan 0.000 0.445 37 E N -0.442 119.681 120.200 -0.129 0.000 2.266 37 E HA 0.502 4.852 4.350 0.000 0.000 0.277 37 E C -0.201 176.398 176.600 -0.002 0.000 1.018 37 E CA -0.358 55.916 56.400 -0.210 0.000 0.840 37 E CB 1.407 30.573 29.700 -0.890 0.000 1.082 37 E HN 0.542 nan 8.360 nan 0.000 0.395 38 V N 0.308 120.276 119.914 0.090 0.000 3.156 38 V HA 0.663 4.783 4.120 0.000 0.000 0.311 38 V C -0.262 175.997 176.094 0.275 0.000 1.208 38 V CA -0.998 61.413 62.300 0.185 0.000 1.063 38 V CB 1.347 33.254 31.823 0.140 0.000 1.098 38 V HN 0.884 nan 8.190 nan 0.000 0.452 39 L N -0.761 120.613 121.223 0.251 0.000 3.443 39 L HA 0.749 5.089 4.340 0.000 0.000 0.339 39 L C -0.454 176.498 176.870 0.136 0.000 1.326 39 L CA -0.063 54.909 54.840 0.219 0.000 0.920 39 L CB 0.899 43.094 42.059 0.226 0.000 1.364 39 L HN 0.809 nan 8.230 nan 0.000 0.612 40 M N 1.632 121.309 119.600 0.128 0.000 2.635 40 M HA 0.422 4.902 4.480 0.000 0.000 0.283 40 M C -2.684 173.680 176.300 0.106 0.000 1.014 40 M CA -0.066 55.294 55.300 0.099 0.000 0.850 40 M CB 2.602 35.257 32.600 0.091 0.000 1.798 40 M HN 0.093 nan 8.290 nan 0.000 0.552 41 I N 2.789 123.413 120.570 0.089 0.000 2.582 41 I HA 0.795 4.965 4.170 0.000 0.000 0.292 41 I C -0.468 175.706 176.117 0.095 0.000 1.066 41 I CA -0.488 60.868 61.300 0.093 0.000 1.053 41 I CB 1.919 39.960 38.000 0.069 0.000 1.241 41 I HN 0.813 nan 8.210 nan 0.000 0.421 42 A N 5.562 128.465 122.820 0.138 0.000 2.374 42 A HA 0.768 5.088 4.320 0.000 0.000 0.305 42 A C -0.035 177.637 177.584 0.146 0.000 1.053 42 A CA -0.421 51.694 52.037 0.131 0.000 0.726 42 A CB 1.010 20.092 19.000 0.137 0.000 1.229 42 A HN 0.828 nan 8.150 nan 0.000 0.431 43 N N 1.432 120.189 118.700 0.095 0.000 1.926 43 N HA 0.139 4.879 4.740 0.000 0.000 0.221 43 N C 0.668 176.211 175.510 0.054 0.000 1.410 43 N CA 0.644 53.742 53.050 0.080 0.000 0.711 43 N CB 0.428 38.948 38.487 0.054 0.000 1.126 43 N HN 1.876 nan 8.380 nan 0.000 0.546 44 G N 0.704 109.532 108.800 0.046 0.000 2.179 44 G HA2 -0.241 3.719 3.960 0.000 0.000 0.220 44 G HA3 -0.241 3.719 3.960 0.000 0.000 0.220 44 G C -0.397 174.518 174.900 0.025 0.000 0.990 44 G CA 0.356 45.474 45.100 0.030 0.000 0.646 44 G HN 0.608 nan 8.290 nan 0.000 0.517 45 E N 0.476 120.694 120.200 0.030 0.000 2.248 45 E HA 0.711 5.061 4.350 0.000 0.000 0.267 45 E C -0.807 175.813 176.600 0.033 0.000 0.877 45 E CA -0.626 55.790 56.400 0.027 0.000 0.759 45 E CB 1.402 31.117 29.700 0.026 0.000 1.182 45 E HN 0.227 nan 8.360 nan 0.000 0.418 46 E N 1.592 121.810 120.200 0.029 0.000 2.331 46 E HA 0.620 4.970 4.350 0.000 0.000 0.275 46 E C -1.362 175.257 176.600 0.032 0.000 0.895 46 E CA -0.798 55.621 56.400 0.033 0.000 0.753 46 E CB 2.089 31.804 29.700 0.025 0.000 1.216 46 E HN 0.377 nan 8.360 nan 0.000 0.434 47 V N -0.841 119.097 119.914 0.039 0.000 3.188 47 V HA 0.915 5.035 4.120 0.000 0.000 0.305 47 V C -1.326 174.797 176.094 0.048 0.000 1.232 47 V CA -1.092 61.232 62.300 0.039 0.000 1.043 47 V CB 2.066 33.913 31.823 0.040 0.000 1.068 47 V HN 0.782 nan 8.190 nan 0.000 0.439 48 K N 1.148 121.576 120.400 0.046 0.000 2.991 48 K HA 0.538 4.858 4.320 0.000 0.000 0.309 48 K C -1.936 174.686 176.600 0.037 0.000 1.122 48 K CA -0.984 55.335 56.287 0.052 0.000 0.879 48 K CB 1.064 33.592 32.500 0.048 0.000 1.418 48 K HN 0.697 nan 8.250 nan 0.000 0.369 49 I N 0.330 120.921 120.570 0.034 0.000 2.707 49 I HA 0.368 4.538 4.170 0.000 0.000 0.309 49 I C 1.290 177.402 176.117 -0.008 0.000 1.001 49 I CA -0.761 60.547 61.300 0.014 0.000 1.129 49 I CB 1.823 39.834 38.000 0.018 0.000 1.308 49 I HN 0.978 nan 8.210 nan 0.000 0.466 50 G N 2.990 111.781 108.800 -0.015 0.000 2.880 50 G HA2 0.212 4.172 3.960 0.000 0.000 0.209 50 G HA3 0.212 4.172 3.960 0.000 0.000 0.209 50 G C 0.442 175.316 174.900 -0.043 0.000 1.157 50 G CA 0.211 45.297 45.100 -0.024 0.000 0.779 50 G HN 0.447 nan 8.290 nan 0.000 0.539 51 V N -3.192 116.689 119.914 -0.055 0.000 2.850 51 V HA 0.650 4.770 4.120 0.000 0.000 0.315 51 V C -2.561 173.441 176.094 -0.153 0.000 1.064 51 V CA -3.277 58.967 62.300 -0.093 0.000 0.979 51 V CB 1.419 33.202 31.823 -0.067 0.000 1.039 51 V HN -0.129 nan 8.190 nan 0.000 0.452 52 P HA 0.038 nan 4.420 nan 0.000 0.263 52 P C -0.477 176.504 177.300 -0.533 0.000 1.162 52 P CA 0.642 63.375 63.100 -0.612 0.000 0.758 52 P CB -0.302 30.807 31.700 -0.985 0.000 0.773 53 F N -1.126 118.851 119.950 0.045 0.000 2.174 53 F HA -0.184 4.343 4.527 0.000 0.000 0.316 53 F C 0.312 176.139 175.800 0.045 0.000 0.129 53 F CA 0.033 58.065 58.000 0.054 0.000 0.907 53 F CB -1.625 37.413 39.000 0.063 0.000 4.109 53 F HN 0.392 nan 8.300 nan 0.000 0.156 54 V N 0.694 120.798 119.914 0.317 0.000 2.859 54 V HA 0.363 4.483 4.120 0.000 0.000 0.276 54 V C -1.049 175.134 176.094 0.149 0.000 1.496 54 V CA -0.491 61.913 62.300 0.173 0.000 0.929 54 V CB 1.804 33.699 31.823 0.120 0.000 1.147 54 V HN 0.818 nan 8.190 nan 0.000 0.449 55 D N 3.999 124.464 120.400 0.108 0.000 2.469 55 D HA 0.188 4.828 4.640 0.000 0.000 0.213 55 D C 1.442 177.767 176.300 0.043 0.000 1.135 55 D CA 0.833 54.876 54.000 0.070 0.000 0.834 55 D CB 1.664 42.508 40.800 0.072 0.000 1.009 55 D HN 0.768 nan 8.370 nan 0.000 0.507 56 G N 0.883 109.712 108.800 0.049 0.000 2.453 56 G HA2 0.041 4.001 3.960 0.000 0.000 0.215 56 G HA3 0.041 4.001 3.960 0.000 0.000 0.215 56 G C 0.995 175.913 174.900 0.029 0.000 1.147 56 G CA 0.246 45.366 45.100 0.035 0.000 0.802 56 G HN 0.211 nan 8.290 nan 0.000 0.535 57 G N -0.224 108.599 108.800 0.039 0.000 2.415 57 G HA2 0.518 4.478 3.960 0.000 0.000 0.269 57 G HA3 0.518 4.478 3.960 0.000 0.000 0.269 57 G C -0.435 174.479 174.900 0.024 0.000 1.209 57 G CA 0.419 45.539 45.100 0.033 0.000 0.835 57 G HN 0.903 nan 8.290 nan 0.000 0.534 58 V N 0.211 120.130 119.914 0.009 0.000 3.167 58 V HA 0.793 4.913 4.120 0.000 0.000 0.310 58 V C -0.590 175.494 176.094 -0.016 0.000 1.207 58 V CA -1.414 60.887 62.300 0.002 0.000 1.059 58 V CB 2.000 33.820 31.823 -0.005 0.000 1.079 58 V HN 0.611 nan 8.190 nan 0.000 0.446 59 I N 1.248 121.812 120.570 -0.010 0.000 2.439 59 I HA 0.461 4.631 4.170 0.000 0.000 0.283 59 I C 0.203 176.327 176.117 0.011 0.000 1.023 59 I CA -0.518 60.760 61.300 -0.036 0.000 1.100 59 I CB 2.024 39.946 38.000 -0.129 0.000 1.238 59 I HN 0.701 nan 8.210 nan 0.000 0.445 60 K N 5.050 125.443 120.400 -0.011 0.000 2.745 60 K HA 0.386 4.706 4.320 0.000 0.000 0.223 60 K C 0.577 177.173 176.600 -0.007 0.000 1.057 60 K CA -0.252 56.026 56.287 -0.015 0.000 1.217 60 K CB 0.290 32.778 32.500 -0.021 0.000 0.993 60 K HN 0.671 nan 8.250 nan 0.000 0.478 61 A N 1.706 124.542 122.820 0.026 0.000 2.520 61 A HA -0.030 4.290 4.320 0.000 0.000 0.235 61 A C 0.259 177.862 177.584 0.031 0.000 1.065 61 A CA 0.069 52.133 52.037 0.044 0.000 0.764 61 A CB 0.270 19.340 19.000 0.117 0.000 1.002 61 A HN 0.280 nan 8.150 nan 0.000 0.502 62 E N 1.219 121.434 120.200 0.026 0.000 2.231 62 E HA 0.359 4.709 4.350 0.000 0.000 0.277 62 E C -1.068 175.548 176.600 0.028 0.000 0.999 62 E CA -0.463 55.944 56.400 0.012 0.000 0.827 62 E CB 1.677 31.378 29.700 0.001 0.000 1.101 62 E HN 0.511 nan 8.360 nan 0.000 0.393 63 V N 5.621 125.541 119.914 0.011 0.000 2.368 63 V HA 0.222 4.342 4.120 0.000 0.000 0.266 63 V C -0.391 175.689 176.094 -0.024 0.000 1.045 63 V CA -0.433 61.879 62.300 0.020 0.000 0.899 63 V CB 0.687 32.524 31.823 0.023 0.000 1.006 63 V HN 0.389 nan 8.190 nan 0.000 0.470 64 V N 5.564 125.475 119.914 -0.006 0.000 2.270 64 V HA 0.885 5.005 4.120 0.000 0.000 0.263 64 V C 0.630 176.701 176.094 -0.038 0.000 1.066 64 V CA -0.304 61.983 62.300 -0.022 0.000 0.857 64 V CB -0.694 31.134 31.823 0.008 0.000 1.099 64 V HN 2.233 nan 8.190 nan 0.000 0.476 65 A N 3.204 125.944 122.820 -0.134 0.000 5.100 65 A HA -0.087 4.233 4.320 0.000 0.000 0.533 65 A C -0.121 177.379 177.584 -0.140 0.000 1.142 65 A CA 0.627 52.557 52.037 -0.179 0.000 0.463 65 A CB -1.068 17.916 19.000 -0.028 0.000 3.021 65 A HN 1.161 nan 8.150 nan 0.000 0.487 66 H N -0.281 118.876 119.070 0.145 0.000 2.771 66 H HA 0.823 5.379 4.556 0.000 0.000 0.367 66 H C 0.640 176.167 175.328 0.330 0.000 1.172 66 H CA 0.123 56.309 56.048 0.230 0.000 1.186 66 H CB 1.684 31.541 29.762 0.158 0.000 1.790 66 H HN 1.847 nan 8.280 nan 0.000 0.556 67 G N 0.088 109.260 108.800 0.620 0.000 2.430 67 G HA2 0.468 4.428 3.960 0.000 0.000 0.300 67 G HA3 0.468 4.428 3.960 0.000 0.000 0.300 67 G C -1.315 173.712 174.900 0.211 0.000 1.330 67 G CA -0.869 44.458 45.100 0.378 0.000 0.813 67 G HN 0.438 nan 8.290 nan 0.000 0.487 68 R N -1.278 119.205 120.500 -0.029 0.000 2.905 68 R HA 0.713 5.053 4.340 0.000 0.000 0.260 68 R C 0.561 176.902 176.300 0.068 0.000 1.086 68 R CA -0.388 55.609 56.100 -0.171 0.000 0.978 68 R CB 1.651 31.580 30.300 -0.618 0.000 1.215 68 R HN 0.799 nan 8.270 nan 0.000 0.480 69 G N -0.097 108.781 108.800 0.131 0.000 2.531 69 G HA2 0.254 4.214 3.960 0.000 0.000 0.253 69 G HA3 0.254 4.214 3.960 0.000 0.000 0.253 69 G C -0.580 174.295 174.900 -0.041 0.000 1.439 69 G CA -0.160 44.959 45.100 0.031 0.000 1.056 69 G HN 0.347 nan 8.290 nan 0.000 0.555 70 E N -0.624 119.558 120.200 -0.031 0.000 2.320 70 E HA 0.278 4.628 4.350 0.000 0.000 0.264 70 E C -0.553 176.037 176.600 -0.016 0.000 0.923 70 E CA -0.661 55.716 56.400 -0.038 0.000 0.796 70 E CB 1.973 31.656 29.700 -0.030 0.000 1.262 70 E HN 0.324 nan 8.360 nan 0.000 0.428 71 K N 0.589 120.979 120.400 -0.016 0.000 2.448 71 K HA 0.110 4.430 4.320 0.000 0.000 0.278 71 K C 0.227 176.843 176.600 0.027 0.000 1.009 71 K CA -0.137 56.157 56.287 0.010 0.000 0.995 71 K CB 0.203 32.705 32.500 0.004 0.000 0.917 71 K HN 0.235 nan 8.250 nan 0.000 0.481 72 V N -0.055 119.893 119.914 0.056 0.000 2.509 72 V HA 0.316 4.436 4.120 0.000 0.000 0.284 72 V C -0.249 175.864 176.094 0.033 0.000 1.047 72 V CA -1.001 61.325 62.300 0.043 0.000 0.952 72 V CB 1.189 33.047 31.823 0.058 0.000 0.988 72 V HN 0.486 nan 8.190 nan 0.000 0.469 73 K N 5.208 125.618 120.400 0.017 0.000 2.248 73 K HA 0.587 4.907 4.320 0.000 0.000 0.281 73 K C -0.654 175.953 176.600 0.011 0.000 1.054 73 K CA -0.118 56.175 56.287 0.011 0.000 0.903 73 K CB 1.587 34.088 32.500 0.002 0.000 1.077 73 K HN 0.760 nan 8.250 nan 0.000 0.474 74 I N 2.781 123.359 120.570 0.014 0.000 2.377 74 I HA 0.308 4.478 4.170 0.000 0.000 0.293 74 I C -0.394 175.733 176.117 0.016 0.000 0.987 74 I CA -1.102 60.208 61.300 0.016 0.000 1.185 74 I CB 1.748 39.758 38.000 0.018 0.000 1.341 74 I HN 0.062 nan 8.210 nan 0.000 0.455 75 V N 6.084 126.014 119.914 0.027 0.000 2.709 75 V HA 0.482 4.602 4.120 0.000 0.000 0.308 75 V C -0.505 175.634 176.094 0.076 0.000 1.062 75 V CA -0.888 61.435 62.300 0.038 0.000 0.901 75 V CB 2.173 34.009 31.823 0.022 0.000 1.003 75 V HN 0.632 nan 8.190 nan 0.000 0.425 76 K N 4.100 124.564 120.400 0.108 0.000 2.541 76 K HA 0.617 4.937 4.320 0.000 0.000 0.250 76 K C -1.665 175.114 176.600 0.299 0.000 0.950 76 K CA -0.430 55.989 56.287 0.220 0.000 0.805 76 K CB 2.731 35.412 32.500 0.302 0.000 1.166 76 K HN 0.576 nan 8.250 nan 0.000 0.430 77 F N 1.887 121.924 119.950 0.145 0.000 2.576 77 F HA 0.504 5.031 4.527 0.000 0.000 0.313 77 F C -1.056 174.858 175.800 0.191 0.000 1.078 77 F CA -0.680 57.400 58.000 0.132 0.000 0.921 77 F CB 1.749 40.776 39.000 0.044 0.000 1.232 77 F HN 0.312 nan 8.300 nan 0.000 0.459 78 R N 4.876 125.393 120.500 0.029 0.000 2.507 78 R HA 0.316 4.656 4.340 0.000 0.000 0.298 78 R C -0.784 175.390 176.300 -0.210 0.000 1.087 78 R CA -0.995 55.121 56.100 0.028 0.000 0.917 78 R CB 1.848 32.133 30.300 -0.024 0.000 1.173 78 R HN 0.763 nan 8.270 nan 0.000 0.472 79 R N 2.032 122.576 120.500 0.073 0.000 2.784 79 R HA 0.190 4.530 4.340 0.000 0.000 0.266 79 R C -0.128 176.148 176.300 -0.040 0.000 1.044 79 R CA -0.416 55.749 56.100 0.107 0.000 1.151 79 R CB 0.491 30.928 30.300 0.227 0.000 1.037 79 R HN 0.474 nan 8.270 nan 0.000 0.478 80 R N -0.809 119.670 120.500 -0.035 0.000 3.963 80 R HA -0.136 4.204 4.340 0.000 0.000 0.394 80 R C -0.498 175.683 176.300 -0.200 0.000 1.131 80 R CA 1.452 57.505 56.100 -0.078 0.000 1.059 80 R CB -1.616 28.652 30.300 -0.054 0.000 1.614 80 R HN 0.839 nan 8.270 nan 0.000 0.546 81 K N -0.310 119.890 120.400 -0.334 0.000 3.271 81 K HA 0.397 4.718 4.320 0.000 0.000 0.309 81 K C 0.327 176.532 176.600 -0.658 0.000 0.985 81 K CA 0.470 56.361 56.287 -0.659 0.000 1.306 81 K CB 0.080 32.228 32.500 -0.587 0.000 3.443 81 K HN 0.332 nan 8.250 nan 0.000 1.110 82 H N -1.570 117.389 119.070 -0.184 0.000 5.515 82 H HA 0.249 4.805 4.556 0.000 0.000 0.710 82 H C -1.743 173.505 175.328 -0.132 0.000 1.693 82 H CA -0.749 55.213 56.048 -0.142 0.000 1.383 82 H CB -1.762 27.968 29.762 -0.054 0.000 4.084 82 H HN 0.389 nan 8.280 nan 0.000 0.635 83 Y N 2.568 122.717 120.300 -0.251 0.000 2.326 83 Y HA 0.715 5.265 4.550 0.000 0.000 0.329 83 Y C -0.675 175.120 175.900 -0.175 0.000 0.973 83 Y CA -0.719 57.291 58.100 -0.149 0.000 1.162 83 Y CB 1.106 39.469 38.460 -0.162 0.000 1.147 83 Y HN 0.597 nan 8.280 nan 0.000 0.456 84 R N 4.341 124.439 120.500 -0.670 0.000 2.734 84 R HA 0.773 5.113 4.340 0.000 0.000 0.271 84 R C -2.023 174.027 176.300 -0.417 0.000 1.021 84 R CA -1.358 54.517 56.100 -0.375 0.000 0.893 84 R CB 2.287 32.539 30.300 -0.080 0.000 1.244 84 R HN 0.626 nan 8.270 nan 0.000 0.464 85 K N 0.234 120.504 120.400 -0.217 0.000 2.660 85 K HA 0.372 4.692 4.320 0.000 0.000 0.285 85 K C -1.910 174.653 176.600 -0.062 0.000 0.997 85 K CA -1.134 55.065 56.287 -0.147 0.000 0.861 85 K CB 1.865 34.277 32.500 -0.147 0.000 1.469 85 K HN 0.556 nan 8.250 nan 0.000 0.395 86 Q N 1.552 121.334 119.800 -0.030 0.000 2.280 86 Q HA 0.369 4.709 4.340 0.000 0.000 0.259 86 Q C -2.075 173.925 176.000 0.001 0.000 0.964 86 Q CA -0.281 55.516 55.803 -0.010 0.000 0.844 86 Q CB 2.413 31.146 28.738 -0.008 0.000 1.334 86 Q HN 0.610 nan 8.270 nan 0.000 0.423 87 Q N 1.806 121.614 119.800 0.012 0.000 2.359 87 Q HA 0.835 5.175 4.340 0.000 0.000 0.274 87 Q C -1.280 174.742 176.000 0.036 0.000 1.074 87 Q CA -0.260 55.558 55.803 0.025 0.000 0.810 87 Q CB 2.243 30.997 28.738 0.028 0.000 1.342 87 Q HN 0.850 nan 8.270 nan 0.000 0.427 88 G N 1.492 110.320 108.800 0.047 0.000 2.371 88 G HA2 0.570 4.530 3.960 0.000 0.000 0.326 88 G HA3 0.570 4.530 3.960 0.000 0.000 0.326 88 G C -1.606 173.362 174.900 0.114 0.000 1.127 88 G CA -0.239 44.896 45.100 0.058 0.000 0.885 88 G HN 0.678 nan 8.290 nan 0.000 0.477 89 H N 0.373 119.438 119.070 -0.008 0.000 2.877 89 H HA 0.433 4.989 4.556 0.000 0.000 0.347 89 H C 0.914 176.228 175.328 -0.023 0.000 1.042 89 H CA -0.790 55.249 56.048 -0.015 0.000 1.276 89 H CB 1.609 31.372 29.762 0.002 0.000 1.681 89 H HN 0.434 nan 8.280 nan 0.000 0.521 90 R N 2.583 122.952 120.500 -0.219 0.000 2.175 90 R HA 0.137 4.478 4.340 0.000 0.000 0.202 90 R C 0.369 176.520 176.300 -0.247 0.000 1.018 90 R CA 0.239 56.222 56.100 -0.196 0.000 1.029 90 R CB 0.364 30.495 30.300 -0.280 0.000 0.959 90 R HN 0.759 nan 8.270 nan 0.000 0.480 91 Q N -1.338 118.104 119.800 -0.596 0.000 0.833 91 Q HA -0.270 4.070 4.340 0.000 0.000 0.346 91 Q C -1.303 174.196 176.000 -0.835 0.000 1.057 91 Q CA 1.417 56.870 55.803 -0.584 0.000 0.455 91 Q CB -0.391 28.203 28.738 -0.241 0.000 5.217 91 Q HN 0.279 nan 8.270 nan 0.000 0.410 92 W N -1.301 119.498 121.300 -0.834 0.000 3.137 92 W HA 0.694 5.354 4.660 0.000 0.000 0.324 92 W C -1.312 174.342 176.519 -1.442 0.000 1.253 92 W CA -0.394 56.469 57.345 -0.804 0.000 1.183 92 W CB 1.338 30.538 29.460 -0.433 0.000 1.424 92 W HN 0.436 nan 8.180 nan 0.000 0.566 93 F N 0.723 120.915 119.950 0.403 0.000 2.635 93 F HA 0.421 4.948 4.527 0.000 0.000 0.314 93 F C -0.076 175.903 175.800 0.300 0.000 1.119 93 F CA -0.979 57.167 58.000 0.243 0.000 1.000 93 F CB 1.830 40.919 39.000 0.148 0.000 1.278 93 F HN -0.087 nan 8.300 nan 0.000 0.446 94 T N 1.402 116.171 114.554 0.358 0.000 2.875 94 T HA 0.558 4.908 4.350 0.000 0.000 0.284 94 T C -1.172 173.731 174.700 0.338 0.000 0.995 94 T CA -0.701 61.641 62.100 0.403 0.000 1.060 94 T CB 1.222 70.274 68.868 0.307 0.000 0.967 94 T HN 0.312 nan 8.240 nan 0.000 0.476 95 D N 1.388 121.961 120.400 0.288 0.000 2.481 95 D HA 0.571 5.211 4.640 0.000 0.000 0.244 95 D C -0.343 176.053 176.300 0.160 0.000 1.057 95 D CA -0.485 53.635 54.000 0.201 0.000 0.848 95 D CB 1.658 42.551 40.800 0.155 0.000 1.388 95 D HN 0.442 nan 8.370 nan 0.000 0.475 96 V N -0.511 119.496 119.914 0.155 0.000 3.001 96 V HA 0.579 4.699 4.120 0.000 0.000 0.314 96 V C 0.872 177.024 176.094 0.097 0.000 1.099 96 V CA -0.950 61.432 62.300 0.136 0.000 0.989 96 V CB 2.203 34.150 31.823 0.207 0.000 1.040 96 V HN 0.359 nan 8.190 nan 0.000 0.434 97 K N 2.070 122.510 120.400 0.067 0.000 2.137 97 K HA 0.319 4.639 4.320 0.000 0.000 0.202 97 K C 0.415 177.041 176.600 0.042 0.000 1.052 97 K CA 1.174 57.488 56.287 0.045 0.000 0.961 97 K CB -0.228 32.287 32.500 0.025 0.000 0.741 97 K HN 0.760 nan 8.250 nan 0.000 0.452 98 I N 1.972 122.565 120.570 0.039 0.000 8.155 98 I HA -0.221 3.949 4.170 0.000 0.000 0.126 98 I C -0.239 175.875 176.117 -0.004 0.000 1.850 98 I CA 1.204 62.509 61.300 0.008 0.000 2.041 98 I CB -2.119 35.880 38.000 -0.002 0.000 3.776 98 I HN 0.540 nan 8.210 nan 0.000 0.170 99 T N 1.414 115.963 114.554 -0.008 0.000 3.231 99 T HA 0.521 4.871 4.350 0.000 0.000 0.292 99 T C 0.700 175.387 174.700 -0.022 0.000 1.001 99 T CA 0.309 62.401 62.100 -0.014 0.000 0.920 99 T CB 1.041 69.903 68.868 -0.009 0.000 1.140 99 T HN 0.985 nan 8.240 nan 0.000 0.525 100 G N 1.313 110.094 108.800 -0.032 0.000 2.782 100 G HA2 0.616 4.576 3.960 0.000 0.000 0.201 100 G HA3 0.616 4.576 3.960 0.000 0.000 0.201 100 G C 0.112 174.980 174.900 -0.053 0.000 1.374 100 G CA -1.082 43.993 45.100 -0.040 0.000 1.039 100 G HN 0.676 nan 8.290 nan 0.000 0.576 101 I N -0.808 119.727 120.570 -0.059 0.000 5.852 101 I HA -0.199 3.971 4.170 0.000 0.000 0.126 101 I C -0.281 175.818 176.117 -0.030 0.000 1.818 101 I CA 0.001 61.272 61.300 -0.048 0.000 2.038 101 I CB -2.317 35.645 38.000 -0.063 0.000 3.400 101 I HN 0.152 nan 8.210 nan 0.000 0.169 102 S N 1.180 116.866 115.700 -0.023 0.000 2.456 102 S HA 0.867 5.337 4.470 0.000 0.000 0.316 102 S C 0.229 174.825 174.600 -0.006 0.000 1.089 102 S CA 0.023 58.214 58.200 -0.015 0.000 1.101 102 S CB 2.163 65.353 63.200 -0.016 0.000 0.995 102 S HN 0.551 nan 8.310 nan 0.000 0.468 103 A N 0.000 122.820 122.820 0.001 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.043 52.037 0.010 0.000 0.836 103 A CB 0.000 19.010 19.000 0.017 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486