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 2yx5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKATVIIKL KKGVLNPEGR TIQRALNFLG FNNVKEVQTY KMIDIIMEXE DATA SEQUENCE NEEKVKEEVE EMCKKLLANP VIHDYEIKVE KIE 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 0.000 176.060 176.300 -0.399 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 1 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 2 Y N 1.483 121.781 120.300 -0.004 0.000 2.545 2 Y HA 0.677 5.227 4.550 -0.000 0.000 0.348 2 Y C -0.419 175.478 175.900 -0.006 0.000 1.002 2 Y CA -0.984 57.113 58.100 -0.004 0.000 1.039 2 Y CB 2.049 40.506 38.460 -0.004 0.000 1.271 2 Y HN 0.571 nan 8.280 nan 0.000 0.467 3 K N 1.944 122.436 120.400 0.154 0.000 2.367 3 K HA 0.809 5.129 4.320 0.000 0.000 0.263 3 K C -1.272 175.371 176.600 0.072 0.000 1.000 3 K CA -0.484 55.852 56.287 0.082 0.000 0.891 3 K CB 0.768 33.295 32.500 0.045 0.000 1.117 3 K HN 0.820 nan 8.250 nan 0.000 0.443 4 A N 3.302 126.152 122.820 0.050 0.000 2.290 4 A HA 0.424 4.744 4.320 0.000 0.000 0.310 4 A C -0.593 177.000 177.584 0.014 0.000 1.202 4 A CA -0.489 51.564 52.037 0.027 0.000 0.837 4 A CB 1.068 20.073 19.000 0.007 0.000 1.139 4 A HN 0.681 nan 8.150 nan 0.000 0.509 5 T N 2.375 116.936 114.554 0.012 0.000 2.770 5 T HA 0.484 4.834 4.350 0.000 0.000 0.283 5 T C -0.449 174.253 174.700 0.004 0.000 0.988 5 T CA -0.228 61.875 62.100 0.004 0.000 0.957 5 T CB 0.892 69.761 68.868 0.001 0.000 0.930 5 T HN 0.404 nan 8.240 nan 0.000 0.443 6 V N 5.203 125.116 119.914 -0.002 0.000 2.357 6 V HA 0.462 4.582 4.120 0.000 0.000 0.284 6 V C -0.329 175.769 176.094 0.008 0.000 1.018 6 V CA -0.848 61.455 62.300 0.005 0.000 0.841 6 V CB 1.040 32.844 31.823 -0.032 0.000 0.991 6 V HN 0.725 nan 8.190 nan 0.000 0.437 7 I N 6.235 126.819 120.570 0.024 0.000 2.336 7 I HA 0.477 4.647 4.170 0.000 0.000 0.292 7 I C -0.108 176.052 176.117 0.071 0.000 0.991 7 I CA 0.066 61.373 61.300 0.011 0.000 1.227 7 I CB 1.381 39.336 38.000 -0.075 0.000 1.366 7 I HN 0.420 nan 8.210 nan 0.000 0.466 8 I N 7.327 127.945 120.570 0.079 0.000 2.436 8 I HA 0.468 4.638 4.170 0.000 0.000 0.289 8 I C -0.380 175.823 176.117 0.144 0.000 1.010 8 I CA -0.728 60.618 61.300 0.076 0.000 1.098 8 I CB 1.424 39.378 38.000 -0.076 0.000 1.266 8 I HN 0.600 nan 8.210 nan 0.000 0.434 9 K N 5.739 126.251 120.400 0.187 0.000 2.439 9 K HA 0.701 5.021 4.320 0.000 0.000 0.260 9 K C -1.193 175.530 176.600 0.205 0.000 1.032 9 K CA -1.044 55.379 56.287 0.227 0.000 0.882 9 K CB 1.797 34.528 32.500 0.385 0.000 1.420 9 K HN 0.344 nan 8.250 nan 0.000 0.455 10 L N 1.551 122.868 121.223 0.156 0.000 2.436 10 L HA 0.228 4.568 4.340 0.000 0.000 0.265 10 L C 0.594 177.534 176.870 0.116 0.000 1.168 10 L CA -0.823 54.109 54.840 0.155 0.000 0.815 10 L CB 0.533 42.637 42.059 0.075 0.000 1.109 10 L HN 0.541 nan 8.230 nan 0.000 0.462 11 K N 1.977 122.431 120.400 0.090 0.000 2.559 11 K HA -0.070 4.250 4.320 0.000 0.000 0.279 11 K C -0.025 176.602 176.600 0.045 0.000 0.967 11 K CA 0.358 56.680 56.287 0.058 0.000 1.000 11 K CB 0.290 32.808 32.500 0.030 0.000 0.890 11 K HN 0.433 nan 8.250 nan 0.000 0.501 12 K N 0.555 120.977 120.400 0.037 0.000 2.416 12 K HA 0.028 4.348 4.320 0.000 0.000 0.283 12 K C 0.713 177.325 176.600 0.020 0.000 1.037 12 K CA 1.031 57.337 56.287 0.031 0.000 0.995 12 K CB 0.043 32.558 32.500 0.024 0.000 0.938 12 K HN 0.770 nan 8.250 nan 0.000 0.475 13 G N 2.206 111.016 108.800 0.017 0.000 2.201 13 G HA2 -0.211 3.749 3.960 0.000 0.000 0.212 13 G HA3 -0.211 3.749 3.960 0.000 0.000 0.212 13 G C -0.302 174.602 174.900 0.007 0.000 0.994 13 G CA -0.097 45.009 45.100 0.010 0.000 0.644 13 G HN 0.516 nan 8.290 nan 0.000 0.508 14 V N 2.777 122.696 119.914 0.009 0.000 2.432 14 V HA 0.518 4.638 4.120 0.000 0.000 0.275 14 V C 1.134 177.228 176.094 -0.001 0.000 1.043 14 V CA -0.640 61.662 62.300 0.003 0.000 0.925 14 V CB 1.496 33.322 31.823 0.005 0.000 0.985 14 V HN 0.338 nan 8.190 nan 0.000 0.466 15 L N 4.189 125.409 121.223 -0.005 0.000 2.456 15 L HA 0.241 4.582 4.340 0.000 0.000 0.272 15 L C 0.429 177.291 176.870 -0.015 0.000 1.189 15 L CA 0.088 54.923 54.840 -0.010 0.000 0.846 15 L CB 0.348 42.402 42.059 -0.008 0.000 1.111 15 L HN 0.661 nan 8.230 nan 0.000 0.475 16 N N 3.722 122.408 118.700 -0.025 0.000 2.511 16 N HA 0.297 5.037 4.740 0.000 0.000 0.249 16 N C -2.018 173.472 175.510 -0.034 0.000 0.971 16 N CA -2.083 50.947 53.050 -0.033 0.000 0.938 16 N CB 1.664 40.115 38.487 -0.060 0.000 1.131 16 N HN 0.127 nan 8.380 nan 0.000 0.505 17 P HA -0.176 nan 4.420 nan 0.000 0.216 17 P C 0.875 178.157 177.300 -0.029 0.000 1.150 17 P CA 1.098 64.184 63.100 -0.023 0.000 0.843 17 P CB 0.421 32.110 31.700 -0.018 0.000 0.787 18 E N -0.621 119.557 120.200 -0.036 0.000 2.047 18 E HA -0.132 4.218 4.350 0.000 0.000 0.191 18 E C 2.207 178.777 176.600 -0.051 0.000 0.987 18 E CA 1.364 57.739 56.400 -0.042 0.000 0.799 18 E CB -0.849 28.822 29.700 -0.049 0.000 0.752 18 E HN 0.149 nan 8.360 nan 0.000 0.449 19 G N 0.861 109.622 108.800 -0.065 0.000 2.421 19 G HA2 -0.287 3.673 3.960 0.000 0.000 0.216 19 G HA3 -0.287 3.673 3.960 0.000 0.000 0.216 19 G C 1.613 176.489 174.900 -0.041 0.000 1.171 19 G CA 0.858 45.918 45.100 -0.068 0.000 0.775 19 G HN 0.187 nan 8.290 nan 0.000 0.543 20 R N -0.226 120.255 120.500 -0.032 0.000 2.091 20 R HA -0.041 4.299 4.340 0.000 0.000 0.238 20 R C 2.844 179.137 176.300 -0.012 0.000 1.136 20 R CA 1.776 57.866 56.100 -0.017 0.000 0.959 20 R CB -0.692 29.599 30.300 -0.014 0.000 0.856 20 R HN 0.295 nan 8.270 nan 0.000 0.437 21 T N 1.104 115.646 114.554 -0.019 0.000 2.737 21 T HA -0.061 4.289 4.350 0.000 0.000 0.265 21 T C 1.885 176.577 174.700 -0.014 0.000 1.038 21 T CA 1.139 63.228 62.100 -0.019 0.000 1.144 21 T CB -0.129 68.723 68.868 -0.026 0.000 0.866 21 T HN 0.135 nan 8.240 nan 0.000 0.434 22 I N 0.957 121.515 120.570 -0.021 0.000 2.226 22 I HA -0.227 3.943 4.170 0.000 0.000 0.245 22 I C 2.890 179.005 176.117 -0.004 0.000 1.100 22 I CA 1.338 62.626 61.300 -0.020 0.000 1.374 22 I CB -0.433 37.545 38.000 -0.036 0.000 1.057 22 I HN 0.322 nan 8.210 nan 0.000 0.413 23 Q N 1.233 121.033 119.800 -0.001 0.000 2.002 23 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 23 Q C 2.434 178.464 176.000 0.051 0.000 0.988 23 Q CA 1.888 57.702 55.803 0.018 0.000 0.843 23 Q CB -0.030 28.717 28.738 0.014 0.000 0.908 23 Q HN 0.415 nan 8.270 nan 0.000 0.420 24 R N -0.237 120.291 120.500 0.048 0.000 2.091 24 R HA -0.142 4.198 4.340 0.000 0.000 0.238 24 R C 2.326 178.701 176.300 0.125 0.000 1.136 24 R CA 1.270 57.416 56.100 0.077 0.000 0.959 24 R CB -0.441 29.887 30.300 0.047 0.000 0.856 24 R HN 0.329 nan 8.270 nan 0.000 0.437 25 A N 0.977 123.846 122.820 0.081 0.000 1.972 25 A HA -0.103 4.217 4.320 0.000 0.000 0.219 25 A C 2.138 179.847 177.584 0.208 0.000 1.169 25 A CA 1.072 53.174 52.037 0.109 0.000 0.635 25 A CB -0.398 18.620 19.000 0.030 0.000 0.810 25 A HN 0.183 nan 8.150 nan 0.000 0.446 26 L N -0.451 120.862 121.223 0.149 0.000 2.072 26 L HA -0.157 4.183 4.340 0.000 0.000 0.205 26 L C 2.249 179.303 176.870 0.307 0.000 1.079 26 L CA 1.054 56.006 54.840 0.188 0.000 0.752 26 L CB -0.541 41.540 42.059 0.038 0.000 0.906 26 L HN 0.364 nan 8.230 nan 0.000 0.436 27 N N 0.027 118.856 118.700 0.215 0.000 2.188 27 N HA -0.221 4.519 4.740 0.000 0.000 0.184 27 N C 1.714 177.323 175.510 0.166 0.000 1.018 27 N CA 1.227 54.383 53.050 0.177 0.000 0.858 27 N CB -0.463 38.099 38.487 0.124 0.000 0.989 27 N HN 0.213 nan 8.380 nan 0.000 0.426 28 F N 1.583 121.580 119.950 0.078 0.000 2.161 28 F HA -0.058 4.469 4.527 0.000 0.000 0.300 28 F C 1.759 177.593 175.800 0.058 0.000 1.089 28 F CA 1.087 59.120 58.000 0.055 0.000 1.282 28 F CB -0.089 38.938 39.000 0.046 0.000 1.010 28 F HN -0.047 nan 8.300 nan 0.000 0.485 29 L N -0.668 120.679 121.223 0.207 0.000 2.599 29 L HA 0.212 4.552 4.340 0.000 0.000 0.230 29 L C 1.853 178.650 176.870 -0.121 0.000 1.141 29 L CA 0.743 55.642 54.840 0.098 0.000 0.877 29 L CB -0.520 41.746 42.059 0.344 0.000 1.009 29 L HN 0.502 nan 8.230 nan 0.000 0.447 30 G N -0.706 108.021 108.800 -0.121 0.000 2.481 30 G HA2 -0.253 3.707 3.960 0.000 0.000 0.200 30 G HA3 -0.253 3.707 3.960 0.000 0.000 0.200 30 G C 0.206 174.984 174.900 -0.204 0.000 1.012 30 G CA -0.595 44.359 45.100 -0.242 0.000 0.676 30 G HN 0.129 nan 8.290 nan 0.000 0.488 31 F N 3.360 123.308 119.950 -0.003 0.000 2.659 31 F HA 0.262 4.789 4.527 0.000 0.000 0.356 31 F C 1.482 177.286 175.800 0.007 0.000 1.273 31 F CA 0.018 58.021 58.000 0.005 0.000 1.243 31 F CB -0.115 38.895 39.000 0.016 0.000 1.683 31 F HN 0.036 nan 8.300 nan 0.000 0.679 32 N N 1.028 119.790 118.700 0.103 0.000 2.515 32 N HA -0.116 4.624 4.740 0.000 0.000 0.185 32 N C 1.532 177.087 175.510 0.075 0.000 1.109 32 N CA 0.295 53.389 53.050 0.073 0.000 0.903 32 N CB -0.035 38.467 38.487 0.024 0.000 0.969 32 N HN 0.468 nan 8.380 nan 0.000 0.450 33 N N 0.686 119.445 118.700 0.098 0.000 2.188 33 N HA -0.057 4.683 4.740 0.000 0.000 0.184 33 N C 0.191 175.746 175.510 0.076 0.000 1.018 33 N CA 0.265 53.364 53.050 0.081 0.000 0.858 33 N CB 0.064 38.611 38.487 0.100 0.000 0.989 33 N HN -0.030 nan 8.380 nan 0.000 0.426 34 V N 2.841 122.813 119.914 0.098 0.000 2.458 34 V HA -0.027 4.093 4.120 0.000 0.000 0.287 34 V C 1.340 177.464 176.094 0.050 0.000 1.009 34 V CA 0.445 62.782 62.300 0.062 0.000 1.091 34 V CB 0.853 32.708 31.823 0.054 0.000 0.960 34 V HN 0.113 nan 8.190 nan 0.000 0.476 35 K N 3.177 123.598 120.400 0.036 0.000 2.348 35 K HA 0.279 4.599 4.320 0.000 0.000 0.194 35 K C 0.539 177.153 176.600 0.023 0.000 1.052 35 K CA 0.348 56.653 56.287 0.030 0.000 1.004 35 K CB 0.880 33.396 32.500 0.027 0.000 0.873 35 K HN 0.837 nan 8.250 nan 0.000 0.523 36 E N 0.014 120.225 120.200 0.018 0.000 2.378 36 E HA 0.265 4.616 4.350 0.000 0.000 0.283 36 E C -1.758 174.844 176.600 0.003 0.000 0.979 36 E CA -0.427 55.980 56.400 0.011 0.000 0.795 36 E CB 1.889 31.597 29.700 0.013 0.000 1.221 36 E HN -0.260 nan 8.360 nan 0.000 0.428 37 V N 2.979 122.886 119.914 -0.011 0.000 2.823 37 V HA 0.557 4.677 4.120 0.000 0.000 0.312 37 V C -0.655 175.406 176.094 -0.056 0.000 1.072 37 V CA -0.771 61.514 62.300 -0.026 0.000 0.937 37 V CB 1.932 33.735 31.823 -0.034 0.000 1.013 37 V HN 0.612 nan 8.190 nan 0.000 0.430 38 Q N 1.630 121.378 119.800 -0.086 0.000 2.389 38 Q HA 0.681 5.021 4.340 0.000 0.000 0.277 38 Q C -0.857 174.933 176.000 -0.350 0.000 1.082 38 Q CA -0.419 55.258 55.803 -0.211 0.000 0.810 38 Q CB 2.753 31.384 28.738 -0.178 0.000 1.374 38 Q HN 1.028 nan 8.270 nan 0.000 0.422 39 T N -0.772 113.460 114.554 -0.536 0.000 2.907 39 T HA 0.847 5.197 4.350 0.000 0.000 0.292 39 T C -0.916 173.341 174.700 -0.739 0.000 1.043 39 T CA -0.414 61.402 62.100 -0.473 0.000 1.003 39 T CB 1.179 69.928 68.868 -0.199 0.000 1.084 39 T HN 0.400 nan 8.240 nan 0.000 0.483 40 Y N -0.700 119.600 120.300 -0.001 0.000 2.597 40 Y HA 0.730 5.279 4.550 -0.000 0.000 0.340 40 Y C -0.334 175.559 175.900 -0.011 0.000 1.097 40 Y CA -1.382 56.716 58.100 -0.003 0.000 1.037 40 Y CB 1.966 40.426 38.460 -0.000 0.000 1.305 40 Y HN 0.643 nan 8.280 nan 0.000 0.463 41 K N 1.948 122.440 120.400 0.153 0.000 2.206 41 K HA 0.568 4.888 4.320 0.000 0.000 0.264 41 K C -1.248 175.389 176.600 0.062 0.000 0.967 41 K CA -0.517 55.810 56.287 0.067 0.000 0.844 41 K CB 1.104 33.609 32.500 0.008 0.000 1.099 41 K HN 0.764 nan 8.250 nan 0.000 0.441 42 M N 6.001 125.627 119.600 0.042 0.000 2.205 42 M HA 0.490 4.970 4.480 0.000 0.000 0.344 42 M C -1.329 174.974 176.300 0.004 0.000 1.085 42 M CA -0.492 54.821 55.300 0.021 0.000 1.001 42 M CB 0.728 33.340 32.600 0.020 0.000 1.626 42 M HN 0.581 nan 8.290 nan 0.000 0.442 43 I N 4.414 124.980 120.570 -0.006 0.000 2.411 43 I HA 0.282 4.452 4.170 0.000 0.000 0.284 43 I C -1.155 174.955 176.117 -0.010 0.000 1.012 43 I CA -0.772 60.520 61.300 -0.014 0.000 1.119 43 I CB 1.612 39.594 38.000 -0.030 0.000 1.261 43 I HN 0.554 nan 8.210 nan 0.000 0.448 44 D N 7.673 128.070 120.400 -0.005 0.000 2.347 44 D HA 0.439 5.079 4.640 0.000 0.000 0.235 44 D C -0.202 176.099 176.300 0.000 0.000 1.149 44 D CA 0.099 54.099 54.000 -0.000 0.000 0.850 44 D CB 1.349 42.151 40.800 0.003 0.000 1.061 44 D HN 0.297 nan 8.370 nan 0.000 0.487 45 I N 3.543 124.115 120.570 0.003 0.000 2.330 45 I HA 0.297 4.467 4.170 0.000 0.000 0.289 45 I C 0.190 176.320 176.117 0.021 0.000 1.001 45 I CA -0.638 60.665 61.300 0.004 0.000 1.193 45 I CB 1.220 39.216 38.000 -0.006 0.000 1.345 45 I HN 0.116 nan 8.210 nan 0.000 0.461 46 I N 8.161 128.744 120.570 0.023 0.000 2.304 46 I HA 0.386 4.556 4.170 0.000 0.000 0.291 46 I C 0.106 176.250 176.117 0.045 0.000 1.018 46 I CA -0.132 61.190 61.300 0.037 0.000 1.260 46 I CB 0.579 38.593 38.000 0.024 0.000 1.390 46 I HN 0.592 nan 8.210 nan 0.000 0.475 47 M N 3.970 123.618 119.600 0.080 0.000 2.683 47 M HA 0.636 5.116 4.480 0.000 0.000 0.274 47 M C -1.308 175.089 176.300 0.162 0.000 1.272 47 M CA -0.952 54.399 55.300 0.085 0.000 0.833 47 M CB 2.352 34.982 32.600 0.050 0.000 1.708 47 M HN 0.251 nan 8.290 nan 0.000 0.463 51 N N 0.463 119.113 118.700 -0.083 0.000 3.127 51 N HA 0.007 4.747 4.740 0.000 0.000 0.239 51 N C 0.294 175.646 175.510 -0.263 0.000 1.407 51 N CA -0.024 53.012 53.050 -0.023 0.000 0.891 51 N CB 0.875 39.378 38.487 0.027 0.000 1.447 51 N HN 0.000 nan 8.380 nan 0.000 0.507 52 E N 0.148 120.287 120.200 -0.101 0.000 2.118 52 E HA -0.277 4.073 4.350 0.000 0.000 0.195 52 E C 0.908 177.438 176.600 -0.117 0.000 0.992 52 E CA 1.675 57.996 56.400 -0.132 0.000 0.804 52 E CB -0.045 29.673 29.700 0.031 0.000 0.741 52 E HN 0.714 nan 8.360 nan 0.000 0.458 53 E N 1.769 121.927 120.200 -0.071 0.000 2.106 53 E HA -0.111 4.239 4.350 0.000 0.000 0.192 53 E C 1.901 178.456 176.600 -0.075 0.000 0.984 53 E CA 1.200 57.568 56.400 -0.054 0.000 0.806 53 E CB -0.030 29.652 29.700 -0.029 0.000 0.750 53 E HN 0.162 nan 8.360 nan 0.000 0.458 54 K N -0.298 120.040 120.400 -0.104 0.000 2.217 54 K HA -0.017 4.303 4.320 0.000 0.000 0.202 54 K C 1.965 178.483 176.600 -0.137 0.000 1.051 54 K CA 0.960 57.185 56.287 -0.104 0.000 0.952 54 K CB 0.140 32.581 32.500 -0.098 0.000 0.736 54 K HN 0.080 nan 8.250 nan 0.000 0.453 55 V N 1.544 121.327 119.914 -0.217 0.000 2.323 55 V HA -0.227 3.893 4.120 0.000 0.000 0.244 55 V C 2.355 178.376 176.094 -0.121 0.000 1.041 55 V CA 1.595 63.758 62.300 -0.228 0.000 1.025 55 V CB -0.412 31.185 31.823 -0.377 0.000 0.656 55 V HN 0.312 nan 8.190 nan 0.000 0.451 56 K N 0.185 120.528 120.400 -0.095 0.000 2.113 56 K HA -0.263 4.058 4.320 0.000 0.000 0.208 56 K C 2.099 178.683 176.600 -0.026 0.000 1.047 56 K CA 2.035 58.297 56.287 -0.042 0.000 0.928 56 K CB -0.132 32.353 32.500 -0.025 0.000 0.716 56 K HN 0.589 nan 8.250 nan 0.000 0.446 57 E N 0.185 120.363 120.200 -0.037 0.000 2.072 57 E HA -0.206 4.144 4.350 0.000 0.000 0.191 57 E C 2.035 178.620 176.600 -0.026 0.000 0.985 57 E CA 1.122 57.508 56.400 -0.022 0.000 0.801 57 E CB 0.024 29.707 29.700 -0.028 0.000 0.750 57 E HN 0.403 nan 8.360 nan 0.000 0.452 58 E N 0.487 120.660 120.200 -0.045 0.000 2.047 58 E HA -0.167 4.183 4.350 0.000 0.000 0.191 58 E C 2.305 178.880 176.600 -0.042 0.000 0.987 58 E CA 1.562 57.935 56.400 -0.044 0.000 0.799 58 E CB 0.138 29.805 29.700 -0.056 0.000 0.752 58 E HN 0.209 nan 8.360 nan 0.000 0.449 59 V N -1.257 118.629 119.914 -0.046 0.000 2.626 59 V HA -0.173 3.947 4.120 0.000 0.000 0.252 59 V C 1.973 178.029 176.094 -0.063 0.000 1.067 59 V CA 1.923 64.190 62.300 -0.054 0.000 1.081 59 V CB -0.591 31.205 31.823 -0.045 0.000 0.686 59 V HN 0.161 nan 8.190 nan 0.000 0.468 60 E N 0.162 120.349 120.200 -0.021 0.000 2.058 60 E HA -0.215 4.135 4.350 0.000 0.000 0.194 60 E C 2.386 178.975 176.600 -0.018 0.000 0.997 60 E CA 1.637 58.049 56.400 0.020 0.000 0.801 60 E CB -0.083 29.651 29.700 0.057 0.000 0.746 60 E HN 0.622 nan 8.360 nan 0.000 0.450 61 E N -0.036 120.151 120.200 -0.022 0.000 2.072 61 E HA -0.177 4.173 4.350 0.000 0.000 0.191 61 E C 2.092 178.660 176.600 -0.053 0.000 0.985 61 E CA 1.003 57.388 56.400 -0.025 0.000 0.801 61 E CB -0.159 29.529 29.700 -0.020 0.000 0.750 61 E HN 0.395 nan 8.360 nan 0.000 0.452 62 M N -0.172 119.386 119.600 -0.070 0.000 2.108 62 M HA -0.223 4.257 4.480 0.000 0.000 0.261 62 M C 2.630 178.852 176.300 -0.130 0.000 1.066 62 M CA 1.286 56.535 55.300 -0.084 0.000 1.107 62 M CB -0.469 32.081 32.600 -0.082 0.000 1.356 62 M HN 0.152 nan 8.290 nan 0.000 0.406 63 C N 0.221 119.390 119.300 -0.218 0.000 2.436 63 C HA -0.155 4.305 4.460 0.000 0.000 0.277 63 C C 2.758 177.603 174.990 -0.241 0.000 1.241 63 C CA 1.036 59.818 59.018 -0.393 0.000 1.721 63 C CB -0.905 26.286 27.740 -0.916 0.000 2.043 63 C HN 0.533 nan 8.230 nan 0.000 0.472 64 K N 1.274 121.595 120.400 -0.131 0.000 2.113 64 K HA -0.213 4.107 4.320 0.000 0.000 0.208 64 K C 1.704 178.297 176.600 -0.011 0.000 1.047 64 K CA 1.821 58.100 56.287 -0.013 0.000 0.928 64 K CB -0.118 32.398 32.500 0.027 0.000 0.716 64 K HN 0.697 nan 8.250 nan 0.000 0.446 65 K N -0.993 119.389 120.400 -0.030 0.000 2.387 65 K HA 0.108 4.428 4.320 0.000 0.000 0.203 65 K C 1.016 177.603 176.600 -0.022 0.000 1.030 65 K CA -0.053 56.224 56.287 -0.017 0.000 1.099 65 K CB 0.712 33.204 32.500 -0.013 0.000 0.863 65 K HN 0.078 nan 8.250 nan 0.000 0.529 66 L N -0.506 120.693 121.223 -0.039 0.000 2.024 66 L HA 0.242 4.582 4.340 0.000 0.000 0.137 66 L C 1.144 177.989 176.870 -0.041 0.000 1.357 66 L CA 0.301 55.121 54.840 -0.033 0.000 1.059 66 L CB -0.273 41.764 42.059 -0.036 0.000 2.165 66 L HN 0.046 nan 8.230 nan 0.000 0.478 67 L N 1.205 122.378 121.223 -0.085 0.000 2.043 67 L HA 0.018 4.358 4.340 0.000 0.000 0.212 67 L C 0.855 177.660 176.870 -0.109 0.000 1.075 67 L CA 1.311 56.084 54.840 -0.112 0.000 0.752 67 L CB -0.783 41.174 42.059 -0.171 0.000 0.891 67 L HN 0.414 nan 8.230 nan 0.000 0.432 68 A N -0.806 121.957 122.820 -0.096 0.000 2.498 68 A HA 0.548 4.868 4.320 0.000 0.000 0.298 68 A C -0.996 176.713 177.584 0.208 0.000 1.075 68 A CA -0.540 51.529 52.037 0.052 0.000 0.714 68 A CB 1.279 20.265 19.000 -0.023 0.000 1.299 68 A HN 0.062 nan 8.150 nan 0.000 0.407 69 N N 2.198 121.170 118.700 0.454 0.000 2.501 69 N HA 0.330 5.070 4.740 0.000 0.000 0.245 69 N C -1.722 173.875 175.510 0.145 0.000 0.974 69 N CA -2.292 50.866 53.050 0.180 0.000 0.941 69 N CB 1.657 40.154 38.487 0.016 0.000 1.122 69 N HN 0.286 nan 8.380 nan 0.000 0.507 70 P HA -0.183 nan 4.420 nan 0.000 0.217 70 P C 1.269 178.600 177.300 0.053 0.000 1.148 70 P CA 0.913 64.092 63.100 0.132 0.000 0.834 70 P CB 0.533 32.301 31.700 0.113 0.000 0.783 71 V N 1.124 121.042 119.914 0.007 0.000 2.343 71 V HA -0.194 3.926 4.120 0.000 0.000 0.247 71 V C 2.534 178.594 176.094 -0.057 0.000 1.051 71 V CA 2.197 64.482 62.300 -0.025 0.000 1.036 71 V CB -0.979 30.822 31.823 -0.036 0.000 0.654 71 V HN 0.180 nan 8.190 nan 0.000 0.451 72 I N -3.924 116.560 120.570 -0.143 0.000 4.082 72 I HA 0.342 4.512 4.170 0.000 0.000 0.337 72 I C 0.628 176.651 176.117 -0.157 0.000 1.352 72 I CA -0.129 61.046 61.300 -0.208 0.000 1.097 72 I CB -0.025 37.755 38.000 -0.367 0.000 1.048 72 I HN 0.253 nan 8.210 nan 0.000 0.393 73 H N 0.900 120.010 119.070 0.066 0.000 2.622 73 H HA 0.585 5.141 4.556 -0.000 0.000 0.363 73 H C -1.253 174.142 175.328 0.112 0.000 1.151 73 H CA -0.954 55.153 56.048 0.099 0.000 1.184 73 H CB 1.968 31.808 29.762 0.130 0.000 1.643 73 H HN 0.044 nan 8.280 nan 0.000 0.531 74 D N 1.030 121.581 120.400 0.251 0.000 2.433 74 D HA 0.235 4.875 4.640 0.000 0.000 0.236 74 D C -1.104 175.291 176.300 0.158 0.000 1.026 74 D CA -0.333 53.727 54.000 0.100 0.000 0.884 74 D CB 2.195 43.026 40.800 0.053 0.000 1.384 74 D HN 0.461 nan 8.370 nan 0.000 0.477 75 Y N -1.563 118.760 120.300 0.039 0.000 2.609 75 Y HA 0.609 5.159 4.550 0.001 0.000 0.336 75 Y C -1.369 174.528 175.900 -0.005 0.000 1.129 75 Y CA -1.149 56.957 58.100 0.009 0.000 1.040 75 Y CB 1.109 39.567 38.460 -0.004 0.000 1.310 75 Y HN 0.294 nan 8.280 nan 0.000 0.460 76 E N 2.230 122.538 120.200 0.180 0.000 2.356 76 E HA 0.745 5.095 4.350 0.000 0.000 0.275 76 E C -1.850 174.827 176.600 0.128 0.000 0.904 76 E CA -1.046 55.407 56.400 0.088 0.000 0.757 76 E CB 3.141 32.835 29.700 -0.011 0.000 1.232 76 E HN 0.670 nan 8.360 nan 0.000 0.442 77 I N 1.639 122.270 120.570 0.101 0.000 2.436 77 I HA 0.365 4.536 4.170 0.000 0.000 0.289 77 I C -0.743 175.392 176.117 0.030 0.000 1.010 77 I CA -0.829 60.512 61.300 0.069 0.000 1.098 77 I CB 1.761 39.812 38.000 0.084 0.000 1.266 77 I HN 0.352 nan 8.210 nan 0.000 0.434 78 K N 5.372 125.783 120.400 0.018 0.000 2.292 78 K HA 0.727 5.048 4.320 0.000 0.000 0.257 78 K C -1.263 175.347 176.600 0.018 0.000 0.940 78 K CA -0.723 55.571 56.287 0.012 0.000 0.811 78 K CB 2.805 35.307 32.500 0.004 0.000 1.120 78 K HN 0.249 nan 8.250 nan 0.000 0.428 79 V N 2.911 122.839 119.914 0.022 0.000 2.444 79 V HA 0.291 4.411 4.120 0.000 0.000 0.294 79 V C -0.632 175.505 176.094 0.071 0.000 1.022 79 V CA -0.773 61.551 62.300 0.040 0.000 0.850 79 V CB 1.528 33.356 31.823 0.008 0.000 0.992 79 V HN 0.748 nan 8.190 nan 0.000 0.426 80 E N 3.076 123.334 120.200 0.096 0.000 2.222 80 E HA 0.401 4.751 4.350 0.000 0.000 0.267 80 E C -0.808 175.875 176.600 0.139 0.000 0.884 80 E CA -0.904 55.552 56.400 0.094 0.000 0.764 80 E CB 2.789 32.518 29.700 0.049 0.000 1.169 80 E HN 0.562 nan 8.360 nan 0.000 0.413 81 K N 3.560 124.031 120.400 0.118 0.000 2.322 81 K HA 0.228 4.548 4.320 0.000 0.000 0.283 81 K C -0.549 175.996 176.600 -0.092 0.000 1.042 81 K CA -0.345 55.930 56.287 -0.020 0.000 0.958 81 K CB 0.489 32.947 32.500 -0.070 0.000 0.984 81 K HN 0.458 nan 8.250 nan 0.000 0.473 82 I N 4.806 125.276 120.570 -0.166 0.000 2.452 82 I HA 0.055 4.225 4.170 0.000 0.000 0.287 82 I C 0.561 176.603 176.117 -0.126 0.000 1.079 82 I CA 0.040 61.274 61.300 -0.110 0.000 1.387 82 I CB 0.747 38.689 38.000 -0.097 0.000 1.404 82 I HN 0.630 nan 8.210 nan 0.000 0.522 83 E N 0.000 120.153 120.200 -0.078 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 83 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440