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 2cvi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAILEHHH HHH 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.024 0.000 1.302 2 V N 2.513 122.401 119.914 -0.043 0.000 2.448 2 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 2 V C -0.263 175.788 176.094 -0.071 0.000 1.025 2 V CA -0.384 61.888 62.300 -0.047 0.000 0.859 2 V CB 1.890 33.691 31.823 -0.037 0.000 0.988 2 V HN 0.896 nan 8.190 nan 0.000 0.431 3 T N 4.105 118.619 114.554 -0.067 0.000 2.797 3 T HA 0.748 5.098 4.350 -0.000 0.000 0.279 3 T C -0.116 174.522 174.700 -0.103 0.000 0.991 3 T CA -0.312 61.717 62.100 -0.118 0.000 0.979 3 T CB 1.598 70.412 68.868 -0.090 0.000 0.943 3 T HN 0.937 nan 8.240 nan 0.000 0.444 4 A N 2.901 125.611 122.820 -0.183 0.000 2.343 4 A HA 0.801 5.120 4.320 -0.000 0.000 0.316 4 A C -1.162 176.301 177.584 -0.202 0.000 1.104 4 A CA -0.657 51.322 52.037 -0.097 0.000 0.768 4 A CB 0.616 19.588 19.000 -0.047 0.000 1.213 4 A HN 0.755 nan 8.150 nan 0.000 0.456 5 F N 2.395 122.334 119.950 -0.019 0.000 2.388 5 F HA 0.505 5.032 4.527 -0.000 0.000 0.358 5 F C 0.104 175.882 175.800 -0.037 0.000 1.122 5 F CA -0.198 57.790 58.000 -0.020 0.000 1.056 5 F CB 1.493 40.472 39.000 -0.035 0.000 1.155 5 F HN 0.357 nan 8.300 nan 0.000 0.461 6 I N 5.377 126.013 120.570 0.109 0.000 2.355 6 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 6 I C -0.900 175.208 176.117 -0.015 0.000 0.999 6 I CA -0.919 60.402 61.300 0.036 0.000 1.163 6 I CB 1.194 39.224 38.000 0.050 0.000 1.316 6 I HN 0.233 nan 8.210 nan 0.000 0.454 7 L N 7.378 128.494 121.223 -0.178 0.000 2.350 7 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 7 L C -0.033 176.674 176.870 -0.272 0.000 1.099 7 L CA 0.392 55.004 54.840 -0.380 0.000 0.808 7 L CB 0.856 42.300 42.059 -1.026 0.000 1.149 7 L HN 0.544 nan 8.230 nan 0.000 0.442 8 M N 2.296 121.902 119.600 0.009 0.000 2.484 8 M HA 0.528 5.008 4.480 -0.000 0.000 0.289 8 M C -1.253 175.235 176.300 0.315 0.000 1.206 8 M CA -0.716 54.691 55.300 0.178 0.000 0.892 8 M CB 2.660 35.324 32.600 0.107 0.000 1.712 8 M HN 0.086 nan 8.290 nan 0.000 0.462 9 V N 1.355 121.423 119.914 0.256 0.000 2.459 9 V HA 0.674 4.794 4.120 -0.000 0.000 0.295 9 V C 0.117 176.261 176.094 0.083 0.000 1.029 9 V CA -0.404 61.976 62.300 0.134 0.000 0.874 9 V CB 1.893 33.746 31.823 0.051 0.000 0.985 9 V HN 1.002 nan 8.190 nan 0.000 0.438 10 T N 2.075 116.665 114.554 0.059 0.000 2.927 10 T HA 0.850 5.199 4.350 -0.000 0.000 0.286 10 T C 0.099 174.815 174.700 0.026 0.000 1.040 10 T CA -0.329 61.797 62.100 0.043 0.000 1.010 10 T CB 1.809 70.704 68.868 0.045 0.000 1.177 10 T HN 0.974 nan 8.240 nan 0.000 0.546 11 A N 0.730 123.563 122.820 0.021 0.000 2.425 11 A HA 0.635 4.955 4.320 -0.000 0.000 0.242 11 A C 0.974 178.567 177.584 0.016 0.000 1.077 11 A CA -0.244 51.801 52.037 0.014 0.000 0.781 11 A CB -0.877 18.130 19.000 0.011 0.000 1.020 11 A HN 1.595 nan 8.150 nan 0.000 0.494 12 A N 0.643 123.470 122.820 0.012 0.000 2.567 12 A HA 0.457 4.777 4.320 -0.000 0.000 0.240 12 A C 1.675 179.269 177.584 0.017 0.000 1.053 12 A CA 0.877 52.923 52.037 0.014 0.000 0.755 12 A CB -0.981 18.025 19.000 0.010 0.000 0.978 12 A HN 2.770 nan 8.150 nan 0.000 0.507 13 G N 1.954 110.767 108.800 0.022 0.000 2.184 13 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.264 13 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.264 13 G C 0.703 175.616 174.900 0.023 0.000 0.975 13 G CA 0.717 45.831 45.100 0.022 0.000 0.642 13 G HN 0.766 nan 8.290 nan 0.000 0.536 14 K N 0.027 120.441 120.400 0.024 0.000 2.372 14 K HA 0.233 4.552 4.320 -0.000 0.000 0.200 14 K C 1.657 178.275 176.600 0.030 0.000 1.022 14 K CA 0.536 56.837 56.287 0.023 0.000 1.125 14 K CB 0.436 32.948 32.500 0.020 0.000 0.855 14 K HN 0.418 nan 8.250 nan 0.000 0.524 15 E N 1.408 121.630 120.200 0.037 0.000 2.038 15 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 15 E C 1.987 178.612 176.600 0.042 0.000 1.000 15 E CA 1.293 57.721 56.400 0.047 0.000 0.803 15 E CB -0.074 29.660 29.700 0.058 0.000 0.750 15 E HN 0.191 nan 8.360 nan 0.000 0.448 16 R N 0.796 121.317 120.500 0.035 0.000 2.092 16 R HA -0.151 4.189 4.340 -0.000 0.000 0.231 16 R C 2.260 178.573 176.300 0.021 0.000 1.119 16 R CA 1.489 57.606 56.100 0.027 0.000 0.970 16 R CB -0.050 30.264 30.300 0.023 0.000 0.864 16 R HN 0.253 nan 8.270 nan 0.000 0.440 17 E N -0.054 120.159 120.200 0.021 0.000 2.058 17 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 17 E C 1.812 178.423 176.600 0.018 0.000 0.997 17 E CA 1.693 58.103 56.400 0.016 0.000 0.801 17 E CB 0.077 29.786 29.700 0.015 0.000 0.746 17 E HN 0.215 nan 8.360 nan 0.000 0.450 18 V N 1.434 121.363 119.914 0.024 0.000 2.343 18 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 18 V C 2.527 178.640 176.094 0.031 0.000 1.051 18 V CA 2.034 64.350 62.300 0.028 0.000 1.036 18 V CB -0.500 31.344 31.823 0.035 0.000 0.654 18 V HN 0.449 nan 8.190 nan 0.000 0.451 19 M N -0.460 119.159 119.600 0.031 0.000 2.082 19 M HA -0.215 4.265 4.480 -0.000 0.000 0.258 19 M C 2.275 178.581 176.300 0.010 0.000 1.069 19 M CA 1.986 57.300 55.300 0.023 0.000 1.102 19 M CB -0.217 32.393 32.600 0.016 0.000 1.336 19 M HN 0.295 nan 8.290 nan 0.000 0.404 20 E N 0.252 120.457 120.200 0.008 0.000 2.107 20 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 20 E C 1.915 178.521 176.600 0.011 0.000 0.982 20 E CA 1.071 57.473 56.400 0.003 0.000 0.809 20 E CB -0.224 29.477 29.700 0.002 0.000 0.756 20 E HN 0.580 nan 8.360 nan 0.000 0.459 21 K N 0.504 120.914 120.400 0.016 0.000 2.097 21 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 21 K C 2.304 178.926 176.600 0.036 0.000 1.049 21 K CA 0.785 57.084 56.287 0.020 0.000 0.933 21 K CB -0.085 32.424 32.500 0.016 0.000 0.717 21 K HN 0.060 nan 8.250 nan 0.000 0.442 22 L N 0.571 121.822 121.223 0.046 0.000 2.072 22 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 22 L C 2.175 179.081 176.870 0.061 0.000 1.079 22 L CA 0.901 55.791 54.840 0.082 0.000 0.752 22 L CB -0.333 41.782 42.059 0.093 0.000 0.906 22 L HN 0.152 nan 8.230 nan 0.000 0.436 23 L N -0.206 121.030 121.223 0.021 0.000 2.265 23 L HA -0.151 4.189 4.340 -0.000 0.000 0.215 23 L C 2.662 179.533 176.870 0.001 0.000 1.117 23 L CA 0.761 55.598 54.840 -0.005 0.000 0.782 23 L CB -0.582 41.460 42.059 -0.028 0.000 0.914 23 L HN 0.236 nan 8.230 nan 0.000 0.441 24 A N -0.599 122.230 122.820 0.015 0.000 2.168 24 A HA 0.008 4.328 4.320 -0.000 0.000 0.215 24 A C 1.201 178.801 177.584 0.028 0.000 1.152 24 A CA 0.501 52.547 52.037 0.015 0.000 0.716 24 A CB -0.368 18.642 19.000 0.017 0.000 0.794 24 A HN 0.281 nan 8.150 nan 0.000 0.465 25 M N 0.459 120.090 119.600 0.052 0.000 2.216 25 M HA 0.207 4.687 4.480 -0.000 0.000 0.356 25 M C -1.469 174.841 176.300 0.017 0.000 1.205 25 M CA -1.930 53.418 55.300 0.080 0.000 1.122 25 M CB 0.951 33.676 32.600 0.208 0.000 1.571 25 M HN -0.055 nan 8.290 nan 0.000 0.464 26 P HA -0.129 nan 4.420 nan 0.000 0.220 26 P C 0.375 177.612 177.300 -0.104 0.000 1.148 26 P CA 1.417 64.493 63.100 -0.040 0.000 0.803 26 P CB 0.127 31.812 31.700 -0.024 0.000 0.782 27 E N -0.536 119.558 120.200 -0.176 0.000 2.358 27 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 27 E C 0.477 176.852 176.600 -0.375 0.000 1.010 27 E CA 0.290 56.475 56.400 -0.358 0.000 0.856 27 E CB -0.386 28.874 29.700 -0.734 0.000 0.795 27 E HN 0.077 nan 8.360 nan 0.000 0.504 28 V N 2.405 122.165 119.914 -0.255 0.000 2.389 28 V HA 0.052 4.172 4.120 -0.000 0.000 0.264 28 V C 0.857 176.874 176.094 -0.127 0.000 1.049 28 V CA -0.154 62.040 62.300 -0.176 0.000 0.932 28 V CB 1.253 33.043 31.823 -0.055 0.000 1.011 28 V HN 0.073 nan 8.190 nan 0.000 0.475 29 K N 2.958 123.274 120.400 -0.139 0.000 2.242 29 K HA 0.290 4.610 4.320 -0.000 0.000 0.200 29 K C 0.429 176.978 176.600 -0.086 0.000 1.050 29 K CA 0.598 56.822 56.287 -0.104 0.000 0.981 29 K CB 0.598 33.033 32.500 -0.108 0.000 0.795 29 K HN 0.723 nan 8.250 nan 0.000 0.477 30 E N -0.867 119.281 120.200 -0.086 0.000 2.413 30 E HA 0.677 5.027 4.350 -0.000 0.000 0.277 30 E C -1.577 174.952 176.600 -0.118 0.000 0.958 30 E CA -0.888 55.445 56.400 -0.112 0.000 0.779 30 E CB 2.531 32.247 29.700 0.026 0.000 1.278 30 E HN 0.056 nan 8.360 nan 0.000 0.456 31 A N 1.619 124.245 122.820 -0.324 0.000 2.566 31 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 31 A C -2.109 175.254 177.584 -0.369 0.000 1.059 31 A CA -0.598 51.348 52.037 -0.150 0.000 0.691 31 A CB 0.878 19.845 19.000 -0.056 0.000 1.282 31 A HN 0.556 nan 8.150 nan 0.000 0.401 32 Y N 0.685 121.021 120.300 0.060 0.000 2.421 32 Y HA 0.502 5.053 4.550 0.000 0.000 0.339 32 Y C 0.001 175.941 175.900 0.067 0.000 0.996 32 Y CA -1.018 57.119 58.100 0.063 0.000 1.046 32 Y CB 2.267 40.770 38.460 0.072 0.000 1.226 32 Y HN 0.468 nan 8.280 nan 0.000 0.445 33 V N 4.952 124.980 119.914 0.191 0.000 2.498 33 V HA 0.524 4.644 4.120 -0.000 0.000 0.279 33 V C -0.020 176.183 176.094 0.181 0.000 1.048 33 V CA -0.526 61.866 62.300 0.154 0.000 0.967 33 V CB 0.998 32.886 31.823 0.109 0.000 0.988 33 V HN 0.611 nan 8.190 nan 0.000 0.473 34 V N 2.675 122.690 119.914 0.168 0.000 3.102 34 V HA 0.636 4.756 4.120 -0.000 0.000 0.312 34 V C -1.325 174.879 176.094 0.183 0.000 1.135 34 V CA -1.119 61.282 62.300 0.169 0.000 1.022 34 V CB 2.009 33.913 31.823 0.136 0.000 1.056 34 V HN 0.653 nan 8.190 nan 0.000 0.436 35 Y N 1.402 121.735 120.300 0.056 0.000 2.342 35 Y HA 0.844 5.394 4.550 -0.001 0.000 0.338 35 Y C 0.352 176.274 175.900 0.037 0.000 0.965 35 Y CA 0.892 59.017 58.100 0.041 0.000 1.159 35 Y CB 1.039 39.517 38.460 0.030 0.000 1.157 35 Y HN 1.411 nan 8.280 nan 0.000 0.486 36 G N 4.170 112.804 108.800 -0.277 0.000 2.367 36 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.272 36 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.272 36 G C -0.336 174.461 174.900 -0.171 0.000 1.271 36 G CA -0.566 44.436 45.100 -0.164 0.000 0.893 36 G HN 0.296 nan 8.290 nan 0.000 0.485 37 E N -0.706 119.447 120.200 -0.078 0.000 2.268 37 E HA 0.107 4.457 4.350 -0.000 0.000 0.195 37 E C 0.026 176.476 176.600 -0.250 0.000 0.995 37 E CA 0.985 57.296 56.400 -0.148 0.000 0.836 37 E CB -0.036 29.602 29.700 -0.103 0.000 0.763 37 E HN 0.403 nan 8.360 nan 0.000 0.491 38 Y N -0.511 119.761 120.300 -0.048 0.000 2.650 38 Y HA 0.171 4.720 4.550 -0.002 0.000 0.331 38 Y C 1.291 177.182 175.900 -0.014 0.000 1.082 38 Y CA -0.831 57.256 58.100 -0.021 0.000 1.171 38 Y CB 1.200 39.662 38.460 0.004 0.000 1.326 38 Y HN -0.240 nan 8.280 nan 0.000 0.513 39 D N 0.187 120.702 120.400 0.191 0.000 2.324 39 D HA 0.171 4.811 4.640 -0.000 0.000 0.212 39 D C -0.518 175.867 176.300 0.142 0.000 0.984 39 D CA 1.059 55.132 54.000 0.123 0.000 0.885 39 D CB 0.633 41.488 40.800 0.092 0.000 0.996 39 D HN 0.176 nan 8.370 nan 0.000 0.505 40 L N 0.012 121.332 121.223 0.162 0.000 2.415 40 L HA 0.483 4.823 4.340 -0.000 0.000 0.256 40 L C -1.075 175.879 176.870 0.140 0.000 1.010 40 L CA -0.691 54.241 54.840 0.153 0.000 0.826 40 L CB 3.243 45.379 42.059 0.129 0.000 1.405 40 L HN -0.224 nan 8.230 nan 0.000 0.410 41 I N 1.266 121.945 120.570 0.181 0.000 2.499 41 I HA 0.717 4.887 4.170 -0.000 0.000 0.288 41 I C -1.558 174.725 176.117 0.276 0.000 1.048 41 I CA -0.575 60.832 61.300 0.179 0.000 1.062 41 I CB 1.638 39.715 38.000 0.130 0.000 1.238 41 I HN 0.273 nan 8.210 nan 0.000 0.426 42 V N 7.135 127.168 119.914 0.199 0.000 2.604 42 V HA 0.443 4.563 4.120 -0.000 0.000 0.305 42 V C -0.393 175.715 176.094 0.022 0.000 1.043 42 V CA -0.803 61.579 62.300 0.137 0.000 0.888 42 V CB 1.902 33.781 31.823 0.093 0.000 0.995 42 V HN 0.630 nan 8.190 nan 0.000 0.429 43 K N 3.382 123.732 120.400 -0.085 0.000 2.265 43 K HA 0.747 5.067 4.320 -0.000 0.000 0.267 43 K C -1.502 174.909 176.600 -0.315 0.000 0.994 43 K CA -0.351 55.688 56.287 -0.414 0.000 0.860 43 K CB 1.678 33.915 32.500 -0.438 0.000 1.099 43 K HN 0.523 nan 8.250 nan 0.000 0.448 44 V N 3.671 123.371 119.914 -0.356 0.000 2.680 44 V HA 0.401 4.521 4.120 -0.000 0.000 0.309 44 V C -0.789 175.119 176.094 -0.310 0.000 1.052 44 V CA -0.826 61.270 62.300 -0.340 0.000 0.908 44 V CB 1.893 33.504 31.823 -0.355 0.000 1.001 44 V HN 0.827 nan 8.190 nan 0.000 0.431 45 E N 1.859 121.889 120.200 -0.284 0.000 2.256 45 E HA 0.673 5.023 4.350 -0.000 0.000 0.268 45 E C -0.921 175.562 176.600 -0.193 0.000 0.877 45 E CA -0.604 55.674 56.400 -0.203 0.000 0.757 45 E CB 2.597 32.206 29.700 -0.152 0.000 1.183 45 E HN 0.875 nan 8.360 nan 0.000 0.418 46 T N -1.310 113.159 114.554 -0.141 0.000 2.883 46 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 46 T C 0.160 174.824 174.700 -0.061 0.000 1.117 46 T CA -0.784 61.252 62.100 -0.106 0.000 1.006 46 T CB 1.582 70.395 68.868 -0.091 0.000 1.191 46 T HN 0.112 nan 8.240 nan 0.000 0.508 47 D N 1.320 121.696 120.400 -0.041 0.000 2.149 47 D HA 0.081 4.721 4.640 -0.000 0.000 0.201 47 D C 1.300 177.593 176.300 -0.012 0.000 0.972 47 D CA 1.738 55.725 54.000 -0.021 0.000 0.835 47 D CB -0.028 40.764 40.800 -0.013 0.000 0.966 47 D HN 0.879 nan 8.370 nan 0.000 0.476 48 T N -2.753 111.796 114.554 -0.010 0.000 2.901 48 T HA 0.333 4.682 4.350 -0.000 0.000 0.293 48 T C 0.779 175.480 174.700 0.002 0.000 1.084 48 T CA -0.831 61.269 62.100 0.001 0.000 1.008 48 T CB 1.756 70.628 68.868 0.006 0.000 1.170 48 T HN -0.189 nan 8.240 nan 0.000 0.509 49 L N 1.175 122.403 121.223 0.008 0.000 2.083 49 L HA 0.137 4.477 4.340 -0.000 0.000 0.209 49 L C 2.660 179.540 176.870 0.018 0.000 1.083 49 L CA 1.912 56.758 54.840 0.011 0.000 0.752 49 L CB -0.802 41.265 42.059 0.012 0.000 0.899 49 L HN 0.913 nan 8.230 nan 0.000 0.433 50 K N -0.746 119.665 120.400 0.017 0.000 2.063 50 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 50 K C 1.644 178.263 176.600 0.031 0.000 1.048 50 K CA 1.895 58.195 56.287 0.021 0.000 0.928 50 K CB -0.181 32.327 32.500 0.015 0.000 0.713 50 K HN 0.323 nan 8.250 nan 0.000 0.442 51 D N 0.940 121.356 120.400 0.027 0.000 2.144 51 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 51 D C 1.851 178.194 176.300 0.072 0.000 0.984 51 D CA 0.783 54.806 54.000 0.039 0.000 0.834 51 D CB -0.148 40.660 40.800 0.014 0.000 0.955 51 D HN 0.196 nan 8.370 nan 0.000 0.465 52 L N 0.878 122.132 121.223 0.052 0.000 2.027 52 L HA -0.106 4.234 4.340 -0.000 0.000 0.206 52 L C 1.640 178.587 176.870 0.129 0.000 1.074 52 L CA 1.834 56.724 54.840 0.084 0.000 0.745 52 L CB -0.589 41.490 42.059 0.033 0.000 0.898 52 L HN -0.162 nan 8.230 nan 0.000 0.433 53 D N -1.377 119.068 120.400 0.075 0.000 2.144 53 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 53 D C 2.194 178.530 176.300 0.060 0.000 0.984 53 D CA 1.196 55.232 54.000 0.060 0.000 0.834 53 D CB 0.001 40.822 40.800 0.035 0.000 0.955 53 D HN 0.550 nan 8.370 nan 0.000 0.465 54 Q N -1.060 118.782 119.800 0.070 0.000 2.079 54 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 54 Q C 1.913 177.953 176.000 0.067 0.000 0.974 54 Q CA 0.941 56.778 55.803 0.056 0.000 0.840 54 Q CB -0.241 28.531 28.738 0.057 0.000 0.898 54 Q HN 0.412 nan 8.270 nan 0.000 0.430 55 F N 0.930 120.874 119.950 -0.012 0.000 2.102 55 F HA -0.188 4.340 4.527 0.002 0.000 0.298 55 F C 1.758 177.551 175.800 -0.012 0.000 1.105 55 F CA 1.453 59.444 58.000 -0.013 0.000 1.239 55 F CB -0.161 38.828 39.000 -0.019 0.000 0.991 55 F HN 0.053 nan 8.300 nan 0.000 0.474 56 I N -0.463 120.099 120.570 -0.013 0.000 2.252 56 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 56 I C 2.208 178.242 176.117 -0.139 0.000 1.102 56 I CA 1.708 62.949 61.300 -0.099 0.000 1.385 56 I CB -0.861 37.160 38.000 0.036 0.000 1.064 56 I HN 0.146 nan 8.210 nan 0.000 0.414 57 T N 0.025 114.530 114.554 -0.081 0.000 2.737 57 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 57 T C 1.759 176.399 174.700 -0.101 0.000 1.038 57 T CA 1.176 63.234 62.100 -0.069 0.000 1.144 57 T CB -0.096 68.753 68.868 -0.032 0.000 0.866 57 T HN 0.307 nan 8.240 nan 0.000 0.434 58 E N 0.352 120.475 120.200 -0.128 0.000 2.250 58 E HA 0.068 4.418 4.350 -0.000 0.000 0.192 58 E C 1.999 178.485 176.600 -0.190 0.000 0.986 58 E CA 0.591 56.916 56.400 -0.126 0.000 0.849 58 E CB 0.189 29.839 29.700 -0.083 0.000 0.797 58 E HN 0.324 nan 8.360 nan 0.000 0.482 59 K N 0.518 120.707 120.400 -0.351 0.000 2.218 59 K HA 0.157 4.477 4.320 -0.000 0.000 0.214 59 K C 2.207 178.600 176.600 -0.346 0.000 1.033 59 K CA -0.033 56.001 56.287 -0.422 0.000 0.949 59 K CB -0.521 31.488 32.500 -0.818 0.000 0.993 59 K HN -0.016 nan 8.250 nan 0.000 0.464 60 I N 2.031 122.338 120.570 -0.439 0.000 2.099 60 I HA -0.239 3.931 4.170 -0.000 0.000 0.239 60 I C 2.156 178.197 176.117 -0.127 0.000 1.066 60 I CA 1.512 62.676 61.300 -0.227 0.000 1.324 60 I CB -0.949 36.950 38.000 -0.168 0.000 1.037 60 I HN 0.217 nan 8.210 nan 0.000 0.401 61 R N 0.695 121.124 120.500 -0.119 0.000 2.285 61 R HA -0.099 4.241 4.340 -0.000 0.000 0.213 61 R C 1.446 177.708 176.300 -0.062 0.000 1.068 61 R CA 0.645 56.703 56.100 -0.070 0.000 1.004 61 R CB -0.106 30.160 30.300 -0.057 0.000 0.873 61 R HN 0.442 nan 8.270 nan 0.000 0.467 62 K N 0.001 120.353 120.400 -0.081 0.000 2.399 62 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 62 K C 0.276 176.845 176.600 -0.053 0.000 1.023 62 K CA -0.106 56.145 56.287 -0.061 0.000 1.127 62 K CB 0.597 33.058 32.500 -0.066 0.000 0.856 62 K HN 0.043 nan 8.250 nan 0.000 0.514 63 M N 3.439 123.006 119.600 -0.055 0.000 2.152 63 M HA 0.161 4.640 4.480 -0.000 0.000 0.354 63 M C -1.904 174.383 176.300 -0.021 0.000 1.173 63 M CA -2.270 53.007 55.300 -0.037 0.000 1.110 63 M CB 0.807 33.383 32.600 -0.040 0.000 1.366 63 M HN -0.173 nan 8.290 nan 0.000 0.415 64 P HA -0.155 nan 4.420 nan 0.000 0.223 64 P C 0.173 177.472 177.300 -0.001 0.000 1.144 64 P CA 1.391 64.486 63.100 -0.008 0.000 0.783 64 P CB 0.160 31.855 31.700 -0.008 0.000 0.771 65 E N -0.119 120.081 120.200 0.001 0.000 2.338 65 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 65 E C 0.902 177.511 176.600 0.016 0.000 1.007 65 E CA 0.428 56.833 56.400 0.008 0.000 0.849 65 E CB -0.504 29.202 29.700 0.010 0.000 0.774 65 E HN 0.392 nan 8.360 nan 0.000 0.506 66 I N 1.687 122.265 120.570 0.014 0.000 2.312 66 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 66 I C 0.951 177.083 176.117 0.025 0.000 1.031 66 I CA 0.051 61.366 61.300 0.025 0.000 1.293 66 I CB 1.138 39.149 38.000 0.019 0.000 1.403 66 I HN 0.019 nan 8.210 nan 0.000 0.484 67 Q N 5.514 125.335 119.800 0.035 0.000 2.396 67 Q HA 0.314 4.654 4.340 -0.000 0.000 0.220 67 Q C -0.182 175.844 176.000 0.043 0.000 0.900 67 Q CA 0.702 56.523 55.803 0.030 0.000 0.925 67 Q CB 0.717 29.467 28.738 0.021 0.000 1.065 67 Q HN 0.624 nan 8.270 nan 0.000 0.535 68 M N 0.221 119.866 119.600 0.075 0.000 2.470 68 M HA 0.403 4.883 4.480 -0.000 0.000 0.285 68 M C -0.996 175.404 176.300 0.165 0.000 1.213 68 M CA -0.658 54.709 55.300 0.112 0.000 0.901 68 M CB 2.694 35.366 32.600 0.119 0.000 1.718 68 M HN -0.076 nan 8.290 nan 0.000 0.469 69 T N -1.899 112.741 114.554 0.144 0.000 2.883 69 T HA 0.738 5.088 4.350 -0.000 0.000 0.301 69 T C -1.050 173.683 174.700 0.055 0.000 1.158 69 T CA -0.876 61.278 62.100 0.090 0.000 1.007 69 T CB 2.086 70.977 68.868 0.039 0.000 1.186 69 T HN 0.639 nan 8.240 nan 0.000 0.499 70 S N 0.585 116.232 115.700 -0.089 0.000 2.736 70 S HA 0.594 5.064 4.470 -0.000 0.000 0.285 70 S C -0.964 173.578 174.600 -0.096 0.000 1.163 70 S CA -0.502 57.641 58.200 -0.096 0.000 1.025 70 S CB 1.029 64.112 63.200 -0.196 0.000 1.030 70 S HN 0.893 nan 8.310 nan 0.000 0.486 71 T N 5.341 119.879 114.554 -0.026 0.000 2.824 71 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 71 T C -0.642 174.068 174.700 0.016 0.000 0.995 71 T CA -0.392 61.710 62.100 0.003 0.000 1.009 71 T CB 1.045 69.926 68.868 0.021 0.000 0.955 71 T HN 0.570 nan 8.240 nan 0.000 0.452 72 M N 3.885 123.513 119.600 0.046 0.000 2.326 72 M HA 0.580 5.060 4.480 -0.000 0.000 0.306 72 M C -0.675 175.680 176.300 0.091 0.000 1.054 72 M CA -0.680 54.657 55.300 0.061 0.000 0.922 72 M CB 1.487 34.123 32.600 0.060 0.000 1.632 72 M HN 0.596 nan 8.290 nan 0.000 0.436 73 I N 0.149 120.753 120.570 0.057 0.000 2.603 73 I HA 1.035 5.205 4.170 -0.000 0.000 0.300 73 I C -0.954 175.190 176.117 0.044 0.000 1.017 73 I CA -0.976 60.353 61.300 0.047 0.000 1.098 73 I CB 2.131 40.141 38.000 0.017 0.000 1.279 73 I HN 0.701 nan 8.210 nan 0.000 0.437 74 A N 6.936 129.782 122.820 0.044 0.000 2.343 74 A HA 0.788 5.108 4.320 -0.000 0.000 0.308 74 A C -0.792 176.786 177.584 -0.010 0.000 1.092 74 A CA -0.555 51.498 52.037 0.027 0.000 0.751 74 A CB 0.932 19.971 19.000 0.065 0.000 1.203 74 A HN 0.740 nan 8.150 nan 0.000 0.452 75 I N 2.937 123.486 120.570 -0.036 0.000 2.339 75 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 75 I C -0.893 175.172 176.117 -0.087 0.000 0.994 75 I CA -0.630 60.634 61.300 -0.059 0.000 1.191 75 I CB 1.658 39.614 38.000 -0.074 0.000 1.343 75 I HN 0.524 nan 8.210 nan 0.000 0.458 76 L N 7.684 128.848 121.223 -0.098 0.000 2.324 76 L HA 0.473 4.813 4.340 -0.000 0.000 0.274 76 L C -0.766 175.972 176.870 -0.221 0.000 1.012 76 L CA 0.083 54.817 54.840 -0.176 0.000 0.859 76 L CB 0.659 42.639 42.059 -0.132 0.000 1.224 76 L HN 0.513 nan 8.230 nan 0.000 0.429 77 E N 3.584 123.624 120.200 -0.267 0.000 2.244 77 E HA 0.306 4.656 4.350 -0.000 0.000 0.260 77 E C -0.321 176.123 176.600 -0.260 0.000 0.884 77 E CA -0.497 55.799 56.400 -0.173 0.000 0.777 77 E CB 1.075 30.773 29.700 -0.004 0.000 1.197 77 E HN 0.541 nan 8.360 nan 0.000 0.416 78 H N 1.578 120.620 119.070 -0.048 0.000 2.548 78 H HA 0.090 4.646 4.556 -0.000 0.000 0.265 78 H C 0.071 175.084 175.328 -0.525 0.000 0.969 78 H CA 0.730 56.635 56.048 -0.239 0.000 1.155 78 H CB 0.629 30.227 29.762 -0.274 0.000 1.394 78 H HN 0.470 nan 8.280 nan 0.000 0.570 79 H N -0.727 118.361 119.070 0.029 0.000 2.790 79 H HA 0.019 4.575 4.556 -0.000 0.000 0.232 79 H C 0.918 176.319 175.328 0.121 0.000 1.313 79 H CA -0.108 55.906 56.048 -0.058 0.000 1.011 79 H CB 0.118 29.717 29.762 -0.272 0.000 2.105 79 H HN 0.341 nan 8.280 nan 0.000 0.580 80 H N 0.589 119.715 119.070 0.093 0.000 2.426 80 H HA -0.136 4.420 4.556 -0.000 0.000 0.298 80 H C 0.955 176.264 175.328 -0.032 0.000 1.107 80 H CA 1.933 57.965 56.048 -0.027 0.000 1.298 80 H CB 0.234 29.887 29.762 -0.181 0.000 1.377 80 H HN 0.428 nan 8.280 nan 0.000 0.519 81 H N -1.548 117.656 119.070 0.223 0.000 2.517 81 H HA 0.145 4.701 4.556 0.000 0.000 0.282 81 H C -0.220 175.213 175.328 0.174 0.000 1.023 81 H CA -0.096 56.059 56.048 0.179 0.000 1.169 81 H CB 0.164 30.027 29.762 0.169 0.000 1.454 81 H HN 0.347 nan 8.280 nan 0.000 0.556 82 H N 1.686 120.861 119.070 0.175 0.000 2.908 82 H HA 0.116 4.672 4.556 -0.000 0.000 0.269 82 H C 0.367 175.747 175.328 0.087 0.000 1.303 82 H CA -0.456 55.655 56.048 0.105 0.000 1.341 82 H CB -0.399 29.443 29.762 0.133 0.000 1.519 82 H HN 0.491 nan 8.280 nan 0.000 0.505 83 H N 0.000 119.096 119.070 0.044 0.000 2.539 83 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 83 H CA 0.000 56.056 56.048 0.014 0.000 1.023 83 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 83 H HN 0.000 nan 8.280 nan 0.000 0.496