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 3hz2_1_A DATA FIRST_RESID 1 DATA SEQUENCE NAAEVIVYEH VNFGGKSFDA TSDQPGAGDN LNDKISSIKV KSGTWRFYEY DATA SEQUENCE INYGGRYWDL GPGEYSSVES AGIPDNSISS FRQI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.541 175.510 0.052 0.000 1.280 1 N CA 0.000 53.073 53.050 0.039 0.000 0.885 1 N CB 0.000 38.506 38.487 0.031 0.000 1.341 2 A N 1.371 124.223 122.820 0.052 0.000 2.561 2 A HA 0.510 4.876 4.320 0.076 0.000 0.234 2 A C 0.980 178.633 177.584 0.114 0.000 1.055 2 A CA 0.309 52.384 52.037 0.064 0.000 0.756 2 A CB 0.112 19.148 19.000 0.060 0.000 0.986 2 A HN 0.328 nan 8.150 nan 0.000 0.505 3 A N 1.733 124.628 122.820 0.125 0.000 2.565 3 A HA 0.432 4.798 4.320 0.076 0.000 0.237 3 A C 0.452 178.322 177.584 0.477 0.000 1.053 3 A CA 0.974 53.167 52.037 0.260 0.000 0.755 3 A CB -0.087 18.938 19.000 0.042 0.000 0.980 3 A HN 0.953 nan 8.150 nan 0.000 0.506 4 E N 1.071 121.598 120.200 0.545 0.000 2.352 4 E HA 0.550 4.946 4.350 0.076 0.000 0.280 4 E C -2.092 174.506 176.600 -0.005 0.000 0.930 4 E CA -0.556 56.016 56.400 0.287 0.000 0.765 4 E CB 2.087 31.860 29.700 0.122 0.000 1.219 4 E HN 0.788 nan 8.360 nan 0.000 0.434 5 V N 5.569 125.237 119.914 -0.410 0.000 2.808 5 V HA 0.567 4.733 4.120 0.076 0.000 0.308 5 V C -1.501 174.365 176.094 -0.380 0.000 1.099 5 V CA -0.521 61.447 62.300 -0.553 0.000 0.920 5 V CB 1.752 32.830 31.823 -1.243 0.000 1.014 5 V HN 0.679 nan 8.190 nan 0.000 0.425 6 I N 6.855 127.283 120.570 -0.236 0.000 2.406 6 I HA 0.595 4.810 4.170 0.076 0.000 0.290 6 I C -0.273 175.690 176.117 -0.257 0.000 0.999 6 I CA -1.010 60.128 61.300 -0.271 0.000 1.124 6 I CB 1.912 39.764 38.000 -0.247 0.000 1.289 6 I HN 0.562 nan 8.210 nan 0.000 0.441 7 V N 3.384 123.113 119.914 -0.310 0.000 2.630 7 V HA 0.606 4.771 4.120 0.076 0.000 0.305 7 V C -1.227 174.682 176.094 -0.308 0.000 1.046 7 V CA -0.610 61.595 62.300 -0.159 0.000 0.934 7 V CB 1.474 33.267 31.823 -0.050 0.000 1.003 7 V HN 0.529 nan 8.190 nan 0.000 0.451 8 Y N 0.575 120.907 120.300 0.054 0.000 2.499 8 Y HA 0.483 5.072 4.550 0.066 0.000 0.347 8 Y C 1.219 177.102 175.900 -0.028 0.000 0.987 8 Y CA -0.731 57.393 58.100 0.040 0.000 1.044 8 Y CB 2.144 40.665 38.460 0.102 0.000 1.245 8 Y HN 0.827 nan 8.280 nan 0.000 0.461 9 E N 0.723 120.945 120.200 0.037 0.000 2.051 9 E HA -0.132 4.264 4.350 0.076 0.000 0.192 9 E C -0.214 176.320 176.600 -0.110 0.000 0.991 9 E CA 1.090 57.408 56.400 -0.137 0.000 0.799 9 E CB 0.167 29.638 29.700 -0.382 0.000 0.748 9 E HN 0.580 nan 8.360 nan 0.000 0.449 10 H N -0.432 118.683 119.070 0.075 0.000 2.595 10 H HA 0.223 4.828 4.556 0.081 0.000 0.346 10 H C 0.115 175.401 175.328 -0.071 0.000 1.181 10 H CA -0.481 55.567 56.048 0.000 0.000 1.242 10 H CB 1.045 30.803 29.762 -0.006 0.000 1.652 10 H HN 0.018 nan 8.280 nan 0.000 0.548 11 V N -0.432 119.491 119.914 0.016 0.000 3.287 11 V HA 0.042 4.208 4.120 0.076 0.000 0.306 11 V C 0.796 176.724 176.094 -0.277 0.000 1.103 11 V CA -0.749 61.452 62.300 -0.164 0.000 1.159 11 V CB 0.105 31.838 31.823 -0.149 0.000 1.036 11 V HN 0.887 nan 8.190 nan 0.000 0.487 12 N N 1.029 119.384 118.700 -0.575 0.000 2.725 12 N HA -0.259 4.526 4.740 0.076 0.000 0.249 12 N C -0.074 175.047 175.510 -0.648 0.000 1.103 12 N CA 1.294 53.911 53.050 -0.722 0.000 0.707 12 N CB -1.520 36.788 38.487 -0.298 0.000 1.043 12 N HN 1.093 nan 8.380 nan 0.000 0.553 13 F N -3.680 116.069 119.950 -0.334 0.000 3.091 13 F HA -0.234 4.324 4.527 0.052 0.000 0.288 13 F C 1.331 176.965 175.800 -0.276 0.000 0.907 13 F CA 0.554 58.102 58.000 -0.755 0.000 1.028 13 F CB -1.671 36.688 39.000 -1.068 0.000 1.022 13 F HN 0.249 nan 8.300 nan 0.000 0.665 14 G N -0.310 108.529 108.800 0.065 0.000 2.521 14 G HA2 0.748 4.753 3.960 0.076 0.000 0.323 14 G HA3 0.748 4.753 3.960 0.076 0.000 0.323 14 G C 0.487 175.468 174.900 0.135 0.000 1.211 14 G CA 0.193 45.404 45.100 0.185 0.000 0.979 14 G HN 1.185 nan 8.290 nan 0.000 0.490 15 G N -0.397 108.475 108.800 0.121 0.000 2.598 15 G HA2 -0.056 3.949 3.960 0.076 0.000 0.244 15 G HA3 -0.056 3.949 3.960 0.076 0.000 0.244 15 G C 0.186 175.062 174.900 -0.040 0.000 1.302 15 G CA 0.414 45.417 45.100 -0.162 0.000 0.903 15 G HN 1.048 nan 8.290 nan 0.000 0.575 16 K N 0.552 120.895 120.400 -0.096 0.000 2.436 16 K HA 0.518 4.883 4.320 0.076 0.000 0.275 16 K C 0.667 177.267 176.600 0.000 0.000 0.999 16 K CA 0.858 57.135 56.287 -0.017 0.000 0.980 16 K CB 0.325 32.812 32.500 -0.022 0.000 0.919 16 K HN 1.492 nan 8.250 nan 0.000 0.484 17 S N 2.863 118.562 115.700 -0.002 0.000 2.599 17 S HA 0.740 5.255 4.470 0.076 0.000 0.287 17 S C -1.334 173.263 174.600 -0.005 0.000 1.105 17 S CA -0.952 57.169 58.200 -0.132 0.000 0.899 17 S CB 1.027 64.047 63.200 -0.300 0.000 1.100 17 S HN 0.468 nan 8.310 nan 0.000 0.482 18 F N 1.577 121.385 119.950 -0.237 0.000 2.573 18 F HA 0.458 5.005 4.527 0.035 0.000 0.316 18 F C -1.333 174.383 175.800 -0.140 0.000 1.148 18 F CA -0.714 57.217 58.000 -0.115 0.000 0.940 18 F CB 1.785 40.778 39.000 -0.011 0.000 1.214 18 F HN 0.759 nan 8.300 nan 0.000 0.448 19 D N 5.049 125.003 120.400 -0.742 0.000 2.396 19 D HA 0.504 5.189 4.640 0.076 0.000 0.225 19 D C -0.941 174.918 176.300 -0.735 0.000 1.121 19 D CA 0.121 53.785 54.000 -0.560 0.000 0.853 19 D CB 1.430 42.011 40.800 -0.366 0.000 1.043 19 D HN 0.688 nan 8.370 nan 0.000 0.500 20 A N 2.692 125.274 122.820 -0.397 0.000 2.304 20 A HA 0.515 4.881 4.320 0.076 0.000 0.323 20 A C 0.829 178.424 177.584 0.019 0.000 1.195 20 A CA -0.523 51.441 52.037 -0.121 0.000 0.826 20 A CB 0.862 20.044 19.000 0.304 0.000 1.184 20 A HN 0.545 nan 8.150 nan 0.000 0.496 21 T N -1.681 112.967 114.554 0.157 0.000 3.043 21 T HA 0.380 4.776 4.350 0.076 0.000 0.272 21 T C 0.447 175.360 174.700 0.355 0.000 0.990 21 T CA 0.519 62.779 62.100 0.267 0.000 0.897 21 T CB -0.606 68.338 68.868 0.126 0.000 1.111 21 T HN 1.199 nan 8.240 nan 0.000 0.529 22 S N 0.213 116.151 115.700 0.397 0.000 2.651 22 S HA 0.635 5.150 4.470 0.076 0.000 0.279 22 S C -1.658 173.185 174.600 0.406 0.000 1.148 22 S CA -0.950 57.440 58.200 0.316 0.000 0.837 22 S CB 1.439 64.751 63.200 0.186 0.000 1.138 22 S HN 0.042 nan 8.310 nan 0.000 0.478 23 D N 1.830 122.385 120.400 0.258 0.000 2.423 23 D HA 0.245 4.931 4.640 0.076 0.000 0.238 23 D C -0.304 176.081 176.300 0.142 0.000 1.142 23 D CA 0.426 54.573 54.000 0.245 0.000 0.884 23 D CB 0.254 41.131 40.800 0.129 0.000 1.199 23 D HN 0.375 nan 8.370 nan 0.000 0.438 24 Q N 2.168 121.950 119.800 -0.031 0.000 2.558 24 Q HA 0.207 4.593 4.340 0.076 0.000 0.252 24 Q C -1.949 173.880 176.000 -0.285 0.000 1.015 24 Q CA -1.630 53.989 55.803 -0.308 0.000 0.720 24 Q CB 2.096 30.295 28.738 -0.897 0.000 1.215 24 Q HN 0.283 nan 8.270 nan 0.000 0.500 25 P HA -0.041 nan 4.420 nan 0.000 0.237 25 P C 0.631 177.697 177.300 -0.390 0.000 1.178 25 P CA 0.708 63.478 63.100 -0.549 0.000 0.766 25 P CB 0.431 31.871 31.700 -0.434 0.000 0.876 26 G N -1.099 107.531 108.800 -0.282 0.000 3.441 26 G HA2 0.395 4.401 3.960 0.076 0.000 0.263 26 G HA3 0.395 4.401 3.960 0.076 0.000 0.263 26 G C 0.686 175.484 174.900 -0.170 0.000 1.014 26 G CA 0.424 45.406 45.100 -0.198 0.000 0.833 26 G HN 0.250 nan 8.290 nan 0.000 0.514 27 A N -1.592 121.077 122.820 -0.252 0.000 2.952 27 A HA 0.339 4.704 4.320 0.076 0.000 0.252 27 A C 1.822 179.325 177.584 -0.135 0.000 1.323 27 A CA 1.564 53.531 52.037 -0.118 0.000 0.957 27 A CB -1.509 17.590 19.000 0.165 0.000 1.130 27 A HN 2.513 nan 8.150 nan 0.000 0.799 28 G N -1.264 107.273 108.800 -0.437 0.000 2.548 28 G HA2 0.270 4.276 3.960 0.076 0.000 0.208 28 G HA3 0.270 4.276 3.960 0.076 0.000 0.208 28 G C -0.648 173.814 174.900 -0.731 0.000 1.308 28 G CA 0.645 45.199 45.100 -0.910 0.000 0.924 28 G HN 1.665 nan 8.290 nan 0.000 0.540 29 D N 1.439 121.279 120.400 -0.934 0.000 2.359 29 D HA 0.301 4.986 4.640 0.076 0.000 0.250 29 D C 1.174 177.368 176.300 -0.175 0.000 1.264 29 D CA 0.583 54.358 54.000 -0.376 0.000 0.911 29 D CB -1.375 39.326 40.800 -0.165 0.000 1.056 29 D HN 0.653 nan 8.370 nan 0.000 0.499 30 N N 2.680 121.303 118.700 -0.129 0.000 2.721 30 N HA -0.220 4.566 4.740 0.076 0.000 0.249 30 N C 0.195 175.679 175.510 -0.042 0.000 1.072 30 N CA 0.088 53.099 53.050 -0.065 0.000 0.710 30 N CB -0.556 37.910 38.487 -0.036 0.000 0.993 30 N HN 0.505 nan 8.380 nan 0.000 0.547 31 L N -0.676 120.518 121.223 -0.048 0.000 3.014 31 L HA 0.175 4.560 4.340 0.076 0.000 0.263 31 L C 0.542 177.438 176.870 0.042 0.000 1.207 31 L CA -0.419 54.425 54.840 0.005 0.000 1.017 31 L CB 0.160 42.238 42.059 0.033 0.000 1.360 31 L HN 0.186 nan 8.230 nan 0.000 0.560 32 N N 1.223 119.936 118.700 0.023 0.000 2.468 32 N HA -0.038 4.748 4.740 0.076 0.000 0.265 32 N C 0.055 175.603 175.510 0.063 0.000 1.199 32 N CA 0.633 53.714 53.050 0.052 0.000 0.928 32 N CB 0.320 38.821 38.487 0.024 0.000 1.059 32 N HN 0.072 nan 8.380 nan 0.000 0.467 33 D N 1.907 122.363 120.400 0.092 0.000 2.800 33 D HA -0.187 4.499 4.640 0.076 0.000 0.232 33 D C -0.004 176.331 176.300 0.060 0.000 1.137 33 D CA 0.883 54.932 54.000 0.082 0.000 0.718 33 D CB -0.613 40.233 40.800 0.077 0.000 1.084 33 D HN 0.772 nan 8.370 nan 0.000 0.432 34 K N -0.887 119.547 120.400 0.058 0.000 2.574 34 K HA 0.223 4.589 4.320 0.076 0.000 0.215 34 K C 0.896 177.518 176.600 0.036 0.000 1.485 34 K CA -0.348 55.965 56.287 0.043 0.000 1.006 34 K CB 1.100 33.618 32.500 0.030 0.000 1.254 34 K HN 0.096 nan 8.250 nan 0.000 0.580 35 I N 2.064 122.660 120.570 0.044 0.000 2.741 35 I HA -0.124 4.092 4.170 0.076 0.000 0.288 35 I C 0.684 176.790 176.117 -0.018 0.000 1.192 35 I CA 0.634 61.949 61.300 0.025 0.000 1.426 35 I CB 0.854 38.872 38.000 0.031 0.000 1.367 35 I HN 0.112 nan 8.210 nan 0.000 0.563 36 S N 2.629 118.325 115.700 -0.007 0.000 2.604 36 S HA 0.131 4.647 4.470 0.076 0.000 0.235 36 S C 0.093 174.647 174.600 -0.076 0.000 1.043 36 S CA -0.235 57.939 58.200 -0.043 0.000 0.997 36 S CB 0.473 63.669 63.200 -0.006 0.000 0.956 36 S HN 0.811 nan 8.310 nan 0.000 0.535 37 S N 0.733 116.424 115.700 -0.015 0.000 2.556 37 S HA 0.826 5.341 4.470 0.076 0.000 0.271 37 S C -1.178 173.558 174.600 0.227 0.000 1.135 37 S CA -0.802 57.386 58.200 -0.019 0.000 0.858 37 S CB 1.675 64.683 63.200 -0.319 0.000 1.114 37 S HN 0.183 nan 8.310 nan 0.000 0.468 38 I N 0.543 121.297 120.570 0.308 0.000 2.802 38 I HA 0.492 4.708 4.170 0.076 0.000 0.298 38 I C -1.055 175.338 176.117 0.461 0.000 1.176 38 I CA -0.751 60.738 61.300 0.314 0.000 1.025 38 I CB 2.732 40.685 38.000 -0.078 0.000 1.243 38 I HN 0.581 nan 8.210 nan 0.000 0.424 39 K N 4.229 124.820 120.400 0.318 0.000 2.559 39 K HA 0.487 4.853 4.320 0.076 0.000 0.249 39 K C -1.331 175.332 176.600 0.104 0.000 0.958 39 K CA -0.581 55.809 56.287 0.173 0.000 0.901 39 K CB 2.390 34.913 32.500 0.039 0.000 1.124 39 K HN 0.253 nan 8.250 nan 0.000 0.437 40 V N 5.292 125.314 119.914 0.180 0.000 2.339 40 V HA 0.050 4.215 4.120 0.076 0.000 0.261 40 V C 1.042 177.214 176.094 0.130 0.000 1.058 40 V CA -0.306 62.091 62.300 0.162 0.000 0.897 40 V CB 0.641 32.663 31.823 0.332 0.000 1.052 40 V HN 0.620 nan 8.190 nan 0.000 0.480 41 K N 2.729 123.179 120.400 0.082 0.000 2.097 41 K HA 0.026 4.392 4.320 0.076 0.000 0.205 41 K C 0.777 177.446 176.600 0.115 0.000 1.050 41 K CA 0.940 57.269 56.287 0.070 0.000 0.938 41 K CB 0.023 32.547 32.500 0.041 0.000 0.718 41 K HN 0.791 nan 8.250 nan 0.000 0.442 42 S N -1.944 113.873 115.700 0.194 0.000 2.552 42 S HA 0.591 5.106 4.470 0.076 0.000 0.272 42 S C -0.103 174.680 174.600 0.305 0.000 1.150 42 S CA -0.419 57.901 58.200 0.200 0.000 0.849 42 S CB 1.967 65.253 63.200 0.142 0.000 1.113 42 S HN 0.520 nan 8.310 nan 0.000 0.458 43 G N 0.755 109.670 108.800 0.193 0.000 2.795 43 G HA2 0.148 4.154 3.960 0.076 0.000 0.664 43 G HA3 0.148 4.154 3.960 0.076 0.000 0.664 43 G C -0.573 174.427 174.900 0.166 0.000 1.381 43 G CA -0.389 44.776 45.100 0.110 0.000 0.853 43 G HN 1.411 nan 8.290 nan 0.000 0.545 44 T N 0.625 115.175 114.554 -0.008 0.000 2.797 44 T HA 0.611 5.006 4.350 0.076 0.000 0.279 44 T C -0.784 173.868 174.700 -0.079 0.000 0.991 44 T CA 0.019 62.168 62.100 0.082 0.000 0.979 44 T CB 1.106 69.997 68.868 0.040 0.000 0.943 44 T HN 0.559 nan 8.240 nan 0.000 0.444 45 W N 1.895 123.226 121.300 0.052 0.000 2.736 45 W HA 0.622 5.368 4.660 0.143 0.000 0.335 45 W C 0.203 176.633 176.519 -0.148 0.000 1.059 45 W CA -1.102 56.190 57.345 -0.088 0.000 1.226 45 W CB 1.222 30.570 29.460 -0.186 0.000 1.416 45 W HN 0.411 nan 8.180 nan 0.000 0.505 46 R N 2.537 123.008 120.500 -0.048 0.000 2.338 46 R HA 0.606 4.991 4.340 0.076 0.000 0.317 46 R C -1.575 174.629 176.300 -0.160 0.000 0.968 46 R CA -0.485 55.582 56.100 -0.055 0.000 0.849 46 R CB 0.548 30.761 30.300 -0.145 0.000 1.128 46 R HN 0.387 nan 8.270 nan 0.000 0.448 47 F N 4.121 124.217 119.950 0.243 0.000 2.444 47 F HA 0.394 4.538 4.527 -0.639 0.000 0.342 47 F C -0.617 175.374 175.800 0.318 0.000 1.121 47 F CA -0.575 57.655 58.000 0.383 0.000 0.997 47 F CB 1.120 40.315 39.000 0.326 0.000 1.130 47 F HN 0.407 nan 8.300 nan 0.000 0.454 48 Y N 1.020 121.650 120.300 0.549 0.000 2.457 48 Y HA 0.223 4.811 4.550 0.063 0.000 0.333 48 Y C 1.418 177.533 175.900 0.359 0.000 1.119 48 Y CA -0.846 57.487 58.100 0.387 0.000 1.143 48 Y CB 1.438 40.083 38.460 0.308 0.000 1.230 48 Y HN 0.682 nan 8.280 nan 0.000 0.469 49 E N 0.641 121.053 120.200 0.353 0.000 2.435 49 E HA -0.013 4.382 4.350 0.076 0.000 0.195 49 E C -0.807 175.880 176.600 0.145 0.000 1.029 49 E CA 0.697 57.206 56.400 0.181 0.000 0.865 49 E CB 0.173 29.846 29.700 -0.045 0.000 0.833 49 E HN 0.635 nan 8.360 nan 0.000 0.510 50 Y N 0.769 121.223 120.300 0.257 0.000 2.562 50 Y HA 0.373 4.970 4.550 0.078 0.000 0.343 50 Y C 0.753 176.681 175.900 0.047 0.000 1.025 50 Y CA -2.006 56.170 58.100 0.126 0.000 1.082 50 Y CB 1.371 39.882 38.460 0.086 0.000 1.264 50 Y HN -0.092 nan 8.280 nan 0.000 0.478 51 I N -0.496 120.163 120.570 0.148 0.000 3.112 51 I HA 0.066 4.281 4.170 0.076 0.000 0.284 51 I C 0.107 176.115 176.117 -0.183 0.000 1.227 51 I CA -0.472 60.798 61.300 -0.050 0.000 1.369 51 I CB 0.192 38.147 38.000 -0.075 0.000 1.376 51 I HN 0.764 nan 8.210 nan 0.000 0.608 52 N N 2.733 121.173 118.700 -0.433 0.000 2.735 52 N HA -0.296 4.489 4.740 0.076 0.000 0.248 52 N C -0.770 174.390 175.510 -0.584 0.000 1.083 52 N CA 1.463 54.163 53.050 -0.582 0.000 0.703 52 N CB -1.651 36.676 38.487 -0.265 0.000 1.005 52 N HN 0.898 nan 8.380 nan 0.000 0.550 53 Y N -3.258 116.850 120.300 -0.319 0.000 3.168 53 Y HA -0.248 4.333 4.550 0.052 0.000 0.207 53 Y C 1.303 176.739 175.900 -0.774 0.000 1.280 53 Y CA 0.364 57.888 58.100 -0.959 0.000 1.235 53 Y CB -1.660 36.170 38.460 -1.050 0.000 1.370 53 Y HN 0.354 nan 8.280 nan 0.000 0.537 54 G N -0.231 108.500 108.800 -0.115 0.000 2.471 54 G HA2 0.721 4.727 3.960 0.076 0.000 0.332 54 G HA3 0.721 4.727 3.960 0.076 0.000 0.332 54 G C 0.440 175.504 174.900 0.274 0.000 1.176 54 G CA 0.166 45.356 45.100 0.149 0.000 0.949 54 G HN 1.118 nan 8.290 nan 0.000 0.488 55 G N -0.089 108.865 108.800 0.257 0.000 2.645 55 G HA2 -0.207 3.798 3.960 0.076 0.000 0.239 55 G HA3 -0.207 3.798 3.960 0.076 0.000 0.239 55 G C 0.227 175.153 174.900 0.042 0.000 1.331 55 G CA -0.115 44.965 45.100 -0.033 0.000 0.890 55 G HN 0.843 nan 8.290 nan 0.000 0.572 56 R N -0.351 120.026 120.500 -0.204 0.000 2.738 56 R HA 0.535 4.920 4.340 0.076 0.000 0.268 56 R C 0.185 176.121 176.300 -0.607 0.000 1.062 56 R CA 0.745 56.584 56.100 -0.435 0.000 1.158 56 R CB 0.303 30.245 30.300 -0.596 0.000 1.046 56 R HN 0.772 nan 8.270 nan 0.000 0.493 57 Y N -2.008 117.685 120.300 -1.011 0.000 2.615 57 Y HA 0.646 5.233 4.550 0.063 0.000 0.341 57 Y C -1.476 173.789 175.900 -1.059 0.000 1.089 57 Y CA -1.509 56.002 58.100 -0.982 0.000 1.049 57 Y CB 1.505 39.361 38.460 -1.008 0.000 1.296 57 Y HN 0.395 nan 8.280 nan 0.000 0.470 58 W N 1.383 122.724 121.300 0.068 0.000 2.957 58 W HA 0.304 4.997 4.660 0.054 0.000 0.336 58 W C -1.661 174.971 176.519 0.188 0.000 1.087 58 W CA -0.713 56.669 57.345 0.061 0.000 1.235 58 W CB 2.534 32.002 29.460 0.012 0.000 1.399 58 W HN 0.552 nan 8.180 nan 0.000 0.480 59 D N 3.470 124.061 120.400 0.319 0.000 2.280 59 D HA 0.505 5.191 4.640 0.076 0.000 0.236 59 D C -0.335 176.116 176.300 0.251 0.000 1.082 59 D CA -0.207 53.956 54.000 0.270 0.000 0.834 59 D CB 2.041 42.948 40.800 0.178 0.000 1.100 59 D HN 0.088 nan 8.370 nan 0.000 0.486 60 L N 1.609 123.019 121.223 0.311 0.000 2.333 60 L HA 0.587 4.973 4.340 0.076 0.000 0.280 60 L C 1.026 178.086 176.870 0.317 0.000 1.004 60 L CA -0.898 54.078 54.840 0.226 0.000 0.820 60 L CB 2.025 44.091 42.059 0.012 0.000 1.247 60 L HN 0.294 nan 8.230 nan 0.000 0.416 61 G N 2.392 111.374 108.800 0.302 0.000 2.537 61 G HA2 0.543 4.549 3.960 0.076 0.000 0.297 61 G HA3 0.543 4.549 3.960 0.076 0.000 0.297 61 G C -2.696 172.398 174.900 0.324 0.000 1.310 61 G CA -1.510 43.757 45.100 0.278 0.000 1.027 61 G HN 0.327 nan 8.290 nan 0.000 0.505 62 P HA 0.344 nan 4.420 nan 0.000 0.261 62 P C 0.471 177.851 177.300 0.133 0.000 1.173 62 P CA 1.346 64.559 63.100 0.189 0.000 0.760 62 P CB 0.790 32.566 31.700 0.127 0.000 0.783 63 G N 1.906 110.752 108.800 0.077 0.000 2.368 63 G HA2 0.130 4.135 3.960 0.076 0.000 0.302 63 G HA3 0.130 4.135 3.960 0.076 0.000 0.302 63 G C -1.890 172.854 174.900 -0.260 0.000 1.329 63 G CA -0.743 44.282 45.100 -0.126 0.000 0.935 63 G HN 0.401 nan 8.290 nan 0.000 0.590 64 E N -0.664 119.263 120.200 -0.454 0.000 2.212 64 E HA 0.561 4.957 4.350 0.076 0.000 0.268 64 E C -1.617 174.660 176.600 -0.539 0.000 0.902 64 E CA -0.681 55.539 56.400 -0.301 0.000 0.779 64 E CB 2.327 31.971 29.700 -0.094 0.000 1.172 64 E HN 0.422 nan 8.360 nan 0.000 0.409 65 Y N 0.848 121.255 120.300 0.179 0.000 2.646 65 Y HA 0.082 4.694 4.550 0.103 0.000 0.334 65 Y C 1.214 177.085 175.900 -0.048 0.000 1.004 65 Y CA -0.693 57.435 58.100 0.046 0.000 1.301 65 Y CB 1.230 39.669 38.460 -0.035 0.000 1.093 65 Y HN 0.540 nan 8.280 nan 0.000 0.530 66 S N -0.271 115.373 115.700 -0.093 0.000 2.440 66 S HA -0.093 4.423 4.470 0.076 0.000 0.238 66 S C 0.772 175.146 174.600 -0.377 0.000 1.010 66 S CA 0.860 58.744 58.200 -0.527 0.000 0.972 66 S CB 0.075 63.049 63.200 -0.377 0.000 0.774 66 S HN 0.428 nan 8.310 nan 0.000 0.501 67 S N 0.086 115.685 115.700 -0.168 0.000 2.677 67 S HA 0.432 4.948 4.470 0.076 0.000 0.283 67 S C 0.693 175.232 174.600 -0.102 0.000 1.159 67 S CA -0.360 57.756 58.200 -0.140 0.000 1.001 67 S CB 1.634 64.762 63.200 -0.121 0.000 1.032 67 S HN 0.513 nan 8.310 nan 0.000 0.487 68 V N 3.030 122.854 119.914 -0.150 0.000 2.568 68 V HA -0.087 4.078 4.120 0.076 0.000 0.253 68 V C 1.849 177.795 176.094 -0.248 0.000 1.072 68 V CA 1.975 64.135 62.300 -0.234 0.000 1.084 68 V CB -1.094 30.550 31.823 -0.298 0.000 0.676 68 V HN 0.903 nan 8.190 nan 0.000 0.469 69 E N 1.826 121.911 120.200 -0.191 0.000 2.265 69 E HA -0.151 4.244 4.350 0.076 0.000 0.196 69 E C 2.354 178.879 176.600 -0.126 0.000 0.996 69 E CA 1.441 57.735 56.400 -0.177 0.000 0.832 69 E CB -0.236 29.385 29.700 -0.130 0.000 0.756 69 E HN 0.915 nan 8.360 nan 0.000 0.491 70 S N 0.359 116.011 115.700 -0.079 0.000 2.481 70 S HA 0.021 4.537 4.470 0.076 0.000 0.231 70 S C 1.846 176.450 174.600 0.007 0.000 0.996 70 S CA 0.637 58.829 58.200 -0.014 0.000 0.942 70 S CB 0.245 63.464 63.200 0.031 0.000 0.768 70 S HN 0.224 nan 8.310 nan 0.000 0.520 71 A N 0.343 123.116 122.820 -0.078 0.000 2.379 71 A HA 0.644 5.010 4.320 0.076 0.000 0.236 71 A C 1.591 179.052 177.584 -0.204 0.000 1.272 71 A CA 0.233 52.184 52.037 -0.144 0.000 0.886 71 A CB -0.982 17.776 19.000 -0.403 0.000 0.962 71 A HN 1.423 nan 8.150 nan 0.000 0.504 72 G N -0.483 108.195 108.800 -0.203 0.000 2.162 72 G HA2 -0.243 3.763 3.960 0.076 0.000 0.260 72 G HA3 -0.243 3.763 3.960 0.076 0.000 0.260 72 G C 0.089 174.638 174.900 -0.584 0.000 0.976 72 G CA 0.491 45.456 45.100 -0.225 0.000 0.655 72 G HN 0.518 nan 8.290 nan 0.000 0.533 73 I N 2.715 122.823 120.570 -0.769 0.000 2.353 73 I HA 0.316 4.531 4.170 0.076 0.000 0.293 73 I C -1.576 174.154 176.117 -0.646 0.000 0.992 73 I CA -2.513 58.089 61.300 -1.164 0.000 1.268 73 I CB 1.530 38.922 38.000 -1.014 0.000 1.387 73 I HN -0.102 nan 8.210 nan 0.000 0.478 74 P HA 0.015 nan 4.420 nan 0.000 0.271 74 P C -0.809 176.362 177.300 -0.215 0.000 1.216 74 P CA -0.155 62.786 63.100 -0.265 0.000 0.776 74 P CB 0.772 32.385 31.700 -0.145 0.000 0.881 75 D N 2.463 122.781 120.400 -0.138 0.000 2.399 75 D HA -0.014 4.672 4.640 0.076 0.000 0.241 75 D C 0.443 176.712 176.300 -0.051 0.000 1.133 75 D CA 0.599 54.540 54.000 -0.098 0.000 0.890 75 D CB -0.198 40.559 40.800 -0.070 0.000 1.201 75 D HN 0.252 nan 8.370 nan 0.000 0.432 76 N N 1.383 120.065 118.700 -0.029 0.000 2.721 76 N HA -0.205 4.580 4.740 0.076 0.000 0.249 76 N C 0.093 175.623 175.510 0.034 0.000 1.072 76 N CA 1.195 54.252 53.050 0.013 0.000 0.710 76 N CB -1.570 36.931 38.487 0.023 0.000 0.993 76 N HN 0.399 nan 8.380 nan 0.000 0.547 77 S N -2.209 113.507 115.700 0.026 0.000 2.649 77 S HA 0.291 4.806 4.470 0.076 0.000 0.246 77 S C 0.555 175.244 174.600 0.150 0.000 1.057 77 S CA -0.456 57.792 58.200 0.080 0.000 1.051 77 S CB 0.697 63.926 63.200 0.047 0.000 1.018 77 S HN 0.280 nan 8.310 nan 0.000 0.569 78 I N 2.778 123.435 120.570 0.145 0.000 2.618 78 I HA 0.136 4.351 4.170 0.076 0.000 0.284 78 I C 0.643 176.930 176.117 0.284 0.000 1.146 78 I CA 0.104 61.571 61.300 0.278 0.000 1.425 78 I CB 1.197 39.381 38.000 0.306 0.000 1.383 78 I HN 0.225 nan 8.210 nan 0.000 0.562 79 S N 2.582 118.477 115.700 0.324 0.000 2.687 79 S HA 0.167 4.682 4.470 0.076 0.000 0.247 79 S C -0.176 174.527 174.600 0.172 0.000 1.050 79 S CA -0.174 58.163 58.200 0.229 0.000 1.063 79 S CB 0.378 63.712 63.200 0.224 0.000 1.039 79 S HN 0.842 nan 8.310 nan 0.000 0.580 80 S N 1.092 116.970 115.700 0.296 0.000 2.586 80 S HA 0.756 5.271 4.470 0.076 0.000 0.277 80 S C -1.483 173.430 174.600 0.521 0.000 1.131 80 S CA -1.060 57.239 58.200 0.166 0.000 0.848 80 S CB 1.208 64.328 63.200 -0.133 0.000 1.091 80 S HN 0.430 nan 8.310 nan 0.000 0.453 81 F N -1.081 119.135 119.950 0.444 0.000 2.665 81 F HA 0.916 5.898 4.527 0.759 0.000 0.308 81 F C -0.902 175.134 175.800 0.393 0.000 1.112 81 F CA -1.036 57.157 58.000 0.320 0.000 0.972 81 F CB 1.218 40.135 39.000 -0.137 0.000 1.295 81 F HN 1.072 nan 8.300 nan 0.000 0.440 82 R N 1.219 121.972 120.500 0.422 0.000 2.734 82 R HA 0.489 4.874 4.340 0.076 0.000 0.271 82 R C -1.668 174.567 176.300 -0.108 0.000 1.021 82 R CA -1.097 55.107 56.100 0.173 0.000 0.893 82 R CB 1.963 32.107 30.300 -0.260 0.000 1.244 82 R HN 0.887 nan 8.270 nan 0.000 0.464 83 Q N 1.552 121.026 119.800 -0.543 0.000 2.340 83 Q HA 0.414 4.800 4.340 0.076 0.000 0.249 83 Q C -0.366 175.359 176.000 -0.459 0.000 0.957 83 Q CA -0.415 54.853 55.803 -0.892 0.000 0.882 83 Q CB 0.771 28.907 28.738 -1.004 0.000 1.235 83 Q HN 0.579 nan 8.270 nan 0.000 0.439 84 I N 0.000 120.339 120.570 -0.385 0.000 2.984 84 I HA 0.000 4.216 4.170 0.076 0.000 0.288 84 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 84 I CB 0.000 37.898 38.000 -0.169 0.000 1.214 84 I HN 0.000 nan 8.210 nan 0.000 0.494