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 3i4o_1_A DATA FIRST_RESID 6 DATA SEQUENCE GAIEVEGRVV EPLPNAMFRI ELENGHKVLA HISGKMRQHY IRILPEDRVV DATA SEQUENCE VELSPYDLSR GRIVYRYK 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 6 G C 0.000 174.918 174.900 0.030 0.000 0.946 6 G CA 0.000 45.125 45.100 0.042 0.000 0.502 7 A N 0.888 123.730 122.820 0.037 0.000 2.520 7 A HA 0.556 4.878 4.320 0.002 0.000 0.235 7 A C 1.328 178.925 177.584 0.021 0.000 1.065 7 A CA 0.241 52.292 52.037 0.023 0.000 0.764 7 A CB 0.257 19.271 19.000 0.023 0.000 1.002 7 A HN 0.188 nan 8.150 nan 0.000 0.502 8 I N 0.068 120.643 120.570 0.008 0.000 3.081 8 I HA 0.113 4.285 4.170 0.002 0.000 0.274 8 I C 1.029 177.149 176.117 0.005 0.000 1.178 8 I CA 0.999 62.300 61.300 0.001 0.000 1.460 8 I CB -0.798 37.194 38.000 -0.013 0.000 1.137 8 I HN 0.806 nan 8.210 nan 0.000 0.443 9 E N 2.149 122.353 120.200 0.006 0.000 2.129 9 E HA 0.542 4.893 4.350 0.002 0.000 0.268 9 E C -1.522 175.089 176.600 0.018 0.000 0.900 9 E CA -0.110 56.295 56.400 0.007 0.000 0.755 9 E CB 1.671 31.369 29.700 -0.002 0.000 1.117 9 E HN -0.118 nan 8.360 nan 0.000 0.410 10 V N 3.463 123.394 119.914 0.028 0.000 2.888 10 V HA 0.275 4.396 4.120 0.002 0.000 0.309 10 V C -0.318 175.807 176.094 0.051 0.000 1.114 10 V CA -1.047 61.275 62.300 0.037 0.000 0.940 10 V CB 1.847 33.694 31.823 0.041 0.000 1.021 10 V HN 0.762 nan 8.190 nan 0.000 0.426 11 E N 1.281 121.515 120.200 0.057 0.000 2.343 11 E HA 0.645 4.996 4.350 0.002 0.000 0.269 11 E C 0.052 176.683 176.600 0.051 0.000 1.047 11 E CA 0.226 56.673 56.400 0.078 0.000 0.874 11 E CB 1.562 31.302 29.700 0.066 0.000 1.033 11 E HN 0.975 nan 8.360 nan 0.000 0.409 12 G N 2.123 110.957 108.800 0.057 0.000 2.663 12 G HA2 0.441 4.402 3.960 0.002 0.000 0.299 12 G HA3 0.441 4.402 3.960 0.002 0.000 0.299 12 G C -1.548 173.370 174.900 0.030 0.000 1.372 12 G CA -1.029 44.093 45.100 0.036 0.000 0.781 12 G HN 0.627 nan 8.290 nan 0.000 0.491 13 R N -0.620 119.893 120.500 0.022 0.000 2.599 13 R HA 0.709 5.050 4.340 0.002 0.000 0.295 13 R C -1.058 175.257 176.300 0.025 0.000 0.963 13 R CA -0.735 55.375 56.100 0.016 0.000 0.883 13 R CB 2.131 32.435 30.300 0.008 0.000 1.171 13 R HN 0.274 nan 8.270 nan 0.000 0.450 14 V N 3.778 123.701 119.914 0.016 0.000 2.572 14 V HA -0.007 4.114 4.120 0.002 0.000 0.291 14 V C 1.149 177.281 176.094 0.064 0.000 1.039 14 V CA -0.147 62.176 62.300 0.038 0.000 1.055 14 V CB 1.314 33.130 31.823 -0.011 0.000 0.969 14 V HN 0.763 nan 8.190 nan 0.000 0.482 15 V N 3.652 123.621 119.914 0.092 0.000 2.436 15 V HA 0.148 4.270 4.120 0.002 0.000 0.240 15 V C 0.581 176.734 176.094 0.098 0.000 1.040 15 V CA 1.198 63.545 62.300 0.080 0.000 1.052 15 V CB -0.122 31.742 31.823 0.068 0.000 0.707 15 V HN 1.092 nan 8.190 nan 0.000 0.469 16 E N 0.272 120.554 120.200 0.136 0.000 2.388 16 E HA 0.380 4.731 4.350 0.002 0.000 0.280 16 E C -3.216 173.472 176.600 0.146 0.000 1.019 16 E CA -1.911 54.566 56.400 0.127 0.000 0.806 16 E CB 2.098 31.836 29.700 0.064 0.000 1.246 16 E HN 0.074 nan 8.360 nan 0.000 0.443 17 P HA 0.283 nan 4.420 nan 0.000 0.278 17 P C -0.670 176.501 177.300 -0.215 0.000 1.238 17 P CA -0.349 62.614 63.100 -0.229 0.000 0.794 17 P CB 1.092 32.697 31.700 -0.159 0.000 0.955 18 L N 2.807 123.831 121.223 -0.333 0.000 2.256 18 L HA 0.603 4.944 4.340 0.002 0.000 0.261 18 L C -2.197 174.550 176.870 -0.205 0.000 1.022 18 L CA -2.736 51.989 54.840 -0.191 0.000 0.828 18 L CB 1.320 43.300 42.059 -0.131 0.000 1.374 18 L HN 0.173 nan 8.230 nan 0.000 0.436 19 P HA 0.135 nan 4.420 nan 0.000 0.272 19 P C -0.535 176.702 177.300 -0.105 0.000 1.254 19 P CA -0.174 62.865 63.100 -0.102 0.000 0.795 19 P CB 0.233 31.895 31.700 -0.064 0.000 1.022 20 N N -0.361 118.291 118.700 -0.079 0.000 2.725 20 N HA -0.250 4.491 4.740 0.002 0.000 0.249 20 N C 0.116 175.586 175.510 -0.067 0.000 1.103 20 N CA 1.131 54.143 53.050 -0.064 0.000 0.707 20 N CB -1.664 36.791 38.487 -0.052 0.000 1.043 20 N HN 0.727 nan 8.380 nan 0.000 0.553 21 A N -2.237 120.522 122.820 -0.101 0.000 2.832 21 A HA -0.273 4.048 4.320 0.002 0.000 0.280 21 A C 0.609 178.146 177.584 -0.079 0.000 1.464 21 A CA 1.657 53.645 52.037 -0.083 0.000 0.804 21 A CB -1.109 17.917 19.000 0.042 0.000 1.020 21 A HN 0.375 nan 8.150 nan 0.000 0.563 22 M N -1.470 118.006 119.600 -0.207 0.000 2.444 22 M HA 0.790 5.271 4.480 0.002 0.000 0.319 22 M C -0.237 175.799 176.300 -0.441 0.000 1.183 22 M CA -0.343 54.890 55.300 -0.112 0.000 1.032 22 M CB 0.679 33.260 32.600 -0.031 0.000 1.569 22 M HN 0.298 nan 8.290 nan 0.000 0.468 23 F N -0.065 119.915 119.950 0.049 0.000 2.569 23 F HA 0.494 5.023 4.527 0.004 0.000 0.312 23 F C 0.289 176.108 175.800 0.032 0.000 1.109 23 F CA -0.887 57.134 58.000 0.035 0.000 0.919 23 F CB 1.615 40.633 39.000 0.030 0.000 1.211 23 F HN 0.461 nan 8.300 nan 0.000 0.446 24 R N 3.343 123.951 120.500 0.179 0.000 2.340 24 R HA 0.682 5.024 4.340 0.002 0.000 0.300 24 R C -1.324 175.059 176.300 0.138 0.000 1.069 24 R CA -0.037 56.139 56.100 0.126 0.000 0.984 24 R CB 0.417 30.765 30.300 0.081 0.000 1.003 24 R HN 0.740 nan 8.270 nan 0.000 0.459 25 I N 2.579 123.213 120.570 0.107 0.000 2.647 25 I HA 0.209 4.380 4.170 0.002 0.000 0.295 25 I C -0.797 175.361 176.117 0.067 0.000 1.078 25 I CA -0.955 60.395 61.300 0.083 0.000 1.048 25 I CB 2.274 40.319 38.000 0.075 0.000 1.239 25 I HN 0.574 nan 8.210 nan 0.000 0.421 26 E N 6.224 126.455 120.200 0.053 0.000 2.134 26 E HA 0.505 4.857 4.350 0.002 0.000 0.278 26 E C -1.472 175.149 176.600 0.036 0.000 0.959 26 E CA -0.313 56.114 56.400 0.044 0.000 0.783 26 E CB 0.951 30.670 29.700 0.031 0.000 1.095 26 E HN 0.413 nan 8.360 nan 0.000 0.399 27 L N 3.937 125.185 121.223 0.042 0.000 2.421 27 L HA 0.298 4.640 4.340 0.002 0.000 0.263 27 L C 1.383 178.251 176.870 -0.004 0.000 1.122 27 L CA -0.407 54.451 54.840 0.030 0.000 0.804 27 L CB 0.863 42.955 42.059 0.054 0.000 1.150 27 L HN 0.709 nan 8.230 nan 0.000 0.457 28 E N 0.921 121.116 120.200 -0.008 0.000 2.333 28 E HA -0.179 4.172 4.350 0.002 0.000 0.198 28 E C 0.820 177.386 176.600 -0.057 0.000 1.007 28 E CA 0.868 57.251 56.400 -0.029 0.000 0.845 28 E CB -0.060 29.627 29.700 -0.021 0.000 0.766 28 E HN 0.605 nan 8.360 nan 0.000 0.507 29 N N -0.314 118.341 118.700 -0.075 0.000 2.383 29 N HA 0.008 4.749 4.740 0.002 0.000 0.192 29 N C 1.019 176.327 175.510 -0.335 0.000 1.141 29 N CA 0.806 53.764 53.050 -0.153 0.000 0.851 29 N CB 0.617 39.043 38.487 -0.101 0.000 0.976 29 N HN 0.119 nan 8.380 nan 0.000 0.465 30 G N -0.770 107.891 108.800 -0.233 0.000 2.157 30 G HA2 -0.229 3.733 3.960 0.002 0.000 0.239 30 G HA3 -0.229 3.733 3.960 0.002 0.000 0.239 30 G C -0.669 174.107 174.900 -0.206 0.000 0.982 30 G CA 0.005 44.962 45.100 -0.239 0.000 0.650 30 G HN 0.568 nan 8.290 nan 0.000 0.527 31 H N 0.245 119.323 119.070 0.013 0.000 2.492 31 H HA 0.516 5.073 4.556 0.002 0.000 0.345 31 H C 0.078 175.418 175.328 0.020 0.000 1.136 31 H CA -0.620 55.438 56.048 0.016 0.000 1.202 31 H CB 1.405 31.176 29.762 0.015 0.000 1.524 31 H HN -0.014 nan 8.280 nan 0.000 0.506 32 K N 2.047 122.541 120.400 0.157 0.000 2.258 32 K HA 0.296 4.618 4.320 0.002 0.000 0.284 32 K C -0.322 176.329 176.600 0.084 0.000 1.051 32 K CA -0.434 55.911 56.287 0.097 0.000 0.923 32 K CB 1.874 34.418 32.500 0.073 0.000 1.046 32 K HN 0.294 nan 8.250 nan 0.000 0.474 33 V N 4.501 124.462 119.914 0.079 0.000 2.823 33 V HA 0.485 4.606 4.120 0.002 0.000 0.312 33 V C -1.453 174.686 176.094 0.075 0.000 1.072 33 V CA -1.162 61.179 62.300 0.069 0.000 0.937 33 V CB 2.106 33.969 31.823 0.067 0.000 1.013 33 V HN 0.628 nan 8.190 nan 0.000 0.430 34 L N 6.188 127.455 121.223 0.074 0.000 2.305 34 L HA 0.970 5.311 4.340 0.002 0.000 0.284 34 L C -0.203 176.730 176.870 0.105 0.000 1.013 34 L CA 0.341 55.235 54.840 0.090 0.000 0.819 34 L CB 1.157 43.259 42.059 0.071 0.000 1.227 34 L HN 0.968 nan 8.230 nan 0.000 0.417 35 A N 2.890 125.795 122.820 0.141 0.000 2.539 35 A HA 0.768 5.089 4.320 0.002 0.000 0.296 35 A C -1.569 176.137 177.584 0.203 0.000 1.073 35 A CA -0.545 51.557 52.037 0.109 0.000 0.700 35 A CB 1.096 20.114 19.000 0.029 0.000 1.296 35 A HN 0.956 nan 8.150 nan 0.000 0.405 36 H N -0.461 118.701 119.070 0.155 0.000 2.651 36 H HA 0.773 5.330 4.556 0.001 0.000 0.353 36 H C 0.051 175.461 175.328 0.137 0.000 1.178 36 H CA -0.787 55.379 56.048 0.197 0.000 1.224 36 H CB 0.732 30.564 29.762 0.116 0.000 1.702 36 H HN 0.808 nan 8.280 nan 0.000 0.550 37 I N -0.155 120.531 120.570 0.193 0.000 2.720 37 I HA 0.300 4.472 4.170 0.002 0.000 0.287 37 I C 0.350 176.524 176.117 0.095 0.000 1.090 37 I CA -0.800 60.526 61.300 0.043 0.000 1.384 37 I CB 1.181 39.198 38.000 0.028 0.000 1.420 37 I HN 0.786 nan 8.210 nan 0.000 0.575 38 S N 3.452 119.148 115.700 -0.007 0.000 2.600 38 S HA 0.258 4.730 4.470 0.002 0.000 0.265 38 S C 1.296 175.905 174.600 0.015 0.000 1.325 38 S CA -0.214 57.998 58.200 0.020 0.000 1.002 38 S CB 1.099 64.282 63.200 -0.029 0.000 0.921 38 S HN 0.970 nan 8.310 nan 0.000 0.554 39 G N 0.789 109.594 108.800 0.009 0.000 2.442 39 G HA2 -0.176 3.785 3.960 0.002 0.000 0.219 39 G HA3 -0.176 3.785 3.960 0.002 0.000 0.219 39 G C 1.342 176.159 174.900 -0.139 0.000 1.141 39 G CA 0.559 45.630 45.100 -0.049 0.000 0.763 39 G HN 0.753 nan 8.290 nan 0.000 0.554 40 K N -0.388 119.918 120.400 -0.157 0.000 2.057 40 K HA 0.038 4.359 4.320 0.002 0.000 0.206 40 K C 2.628 178.996 176.600 -0.387 0.000 1.050 40 K CA 0.960 57.065 56.287 -0.303 0.000 0.935 40 K CB -0.221 32.151 32.500 -0.213 0.000 0.715 40 K HN 0.234 nan 8.250 nan 0.000 0.439 41 M N 0.468 119.952 119.600 -0.194 0.000 2.159 41 M HA -0.130 4.351 4.480 0.002 0.000 0.263 41 M C 2.014 178.220 176.300 -0.157 0.000 1.063 41 M CA 1.488 56.708 55.300 -0.133 0.000 1.110 41 M CB -0.653 31.901 32.600 -0.077 0.000 1.374 41 M HN 0.135 nan 8.290 nan 0.000 0.411 42 R N 0.032 120.429 120.500 -0.172 0.000 2.075 42 R HA -0.120 4.221 4.340 0.002 0.000 0.232 42 R C 2.158 178.183 176.300 -0.457 0.000 1.126 42 R CA 1.180 57.149 56.100 -0.218 0.000 0.963 42 R CB -0.306 29.911 30.300 -0.139 0.000 0.858 42 R HN 0.536 nan 8.270 nan 0.000 0.435 43 Q N -0.551 119.003 119.800 -0.411 0.000 2.170 43 Q HA -0.155 4.186 4.340 0.002 0.000 0.203 43 Q C 0.916 176.697 176.000 -0.366 0.000 0.976 43 Q CA 1.364 56.906 55.803 -0.435 0.000 0.858 43 Q CB 0.016 28.549 28.738 -0.342 0.000 0.907 43 Q HN 0.639 nan 8.270 nan 0.000 0.433 44 H N -2.104 116.810 119.070 -0.259 0.000 2.549 44 H HA 0.072 4.629 4.556 0.002 0.000 0.279 44 H C -0.792 174.544 175.328 0.014 0.000 1.018 44 H CA -0.576 55.424 56.048 -0.080 0.000 1.175 44 H CB 0.436 30.181 29.762 -0.029 0.000 1.485 44 H HN 0.156 nan 8.280 nan 0.000 0.543 45 Y N 0.029 120.388 120.300 0.098 0.000 3.234 45 Y HA -0.209 4.341 4.550 0.001 0.000 0.207 45 Y C -0.314 175.609 175.900 0.039 0.000 1.316 45 Y CA -0.342 57.792 58.100 0.057 0.000 1.309 45 Y CB -2.007 36.483 38.460 0.049 0.000 1.408 45 Y HN 0.260 nan 8.280 nan 0.000 0.544 46 I N 1.127 121.750 120.570 0.089 0.000 2.452 46 I HA 0.105 4.276 4.170 0.002 0.000 0.287 46 I C 1.061 177.190 176.117 0.021 0.000 1.079 46 I CA -0.170 61.149 61.300 0.032 0.000 1.387 46 I CB 0.906 38.886 38.000 -0.033 0.000 1.404 46 I HN 0.305 nan 8.210 nan 0.000 0.522 47 R N 6.897 127.409 120.500 0.020 0.000 2.438 47 R HA 0.518 4.860 4.340 0.002 0.000 0.287 47 R C -0.916 175.354 176.300 -0.050 0.000 1.077 47 R CA -0.313 55.798 56.100 0.018 0.000 1.034 47 R CB 0.682 30.999 30.300 0.029 0.000 0.993 47 R HN 0.551 nan 8.270 nan 0.000 0.459 48 I N 6.287 126.813 120.570 -0.073 0.000 2.418 48 I HA 0.295 4.466 4.170 0.002 0.000 0.287 48 I C -0.586 175.479 176.117 -0.086 0.000 1.008 48 I CA -0.585 60.584 61.300 -0.217 0.000 1.104 48 I CB 1.611 39.221 38.000 -0.650 0.000 1.264 48 I HN 0.454 nan 8.210 nan 0.000 0.438 49 L N 6.989 128.181 121.223 -0.052 0.000 2.323 49 L HA 0.597 4.938 4.340 0.002 0.000 0.265 49 L C -2.450 174.438 176.870 0.030 0.000 1.012 49 L CA -2.181 52.679 54.840 0.034 0.000 0.820 49 L CB 2.229 44.303 42.059 0.025 0.000 1.334 49 L HN 0.215 nan 8.230 nan 0.000 0.427 50 P HA -0.011 nan 4.420 nan 0.000 0.264 50 P C -0.337 176.981 177.300 0.030 0.000 1.183 50 P CA 0.633 63.770 63.100 0.060 0.000 0.763 50 P CB 0.340 32.078 31.700 0.064 0.000 0.807 51 E N -0.893 119.320 120.200 0.023 0.000 4.129 51 E HA -0.153 4.199 4.350 0.002 0.000 0.354 51 E C -0.239 176.362 176.600 0.001 0.000 0.673 51 E CA 0.877 57.283 56.400 0.011 0.000 1.347 51 E CB -1.946 27.760 29.700 0.010 0.000 1.722 51 E HN 0.535 nan 8.360 nan 0.000 0.410 52 D N 0.844 121.240 120.400 -0.008 0.000 2.382 52 D HA 0.149 4.790 4.640 0.002 0.000 0.240 52 D C 0.678 176.981 176.300 0.004 0.000 1.146 52 D CA 0.113 54.105 54.000 -0.013 0.000 0.897 52 D CB 0.445 41.215 40.800 -0.050 0.000 1.197 52 D HN 0.036 nan 8.370 nan 0.000 0.432 53 R N 1.123 121.647 120.500 0.039 0.000 2.265 53 R HA 0.466 4.807 4.340 0.002 0.000 0.319 53 R C -0.782 175.647 176.300 0.215 0.000 1.006 53 R CA -0.608 55.540 56.100 0.080 0.000 0.880 53 R CB 0.554 30.848 30.300 -0.010 0.000 1.077 53 R HN 0.299 nan 8.270 nan 0.000 0.454 54 V N 1.064 121.083 119.914 0.175 0.000 3.102 54 V HA 0.640 4.761 4.120 0.002 0.000 0.312 54 V C -0.737 175.481 176.094 0.206 0.000 1.135 54 V CA -0.967 61.429 62.300 0.160 0.000 1.022 54 V CB 2.086 33.918 31.823 0.015 0.000 1.056 54 V HN 0.401 nan 8.190 nan 0.000 0.436 55 V N 2.192 122.216 119.914 0.183 0.000 2.435 55 V HA 0.636 4.757 4.120 0.002 0.000 0.290 55 V C -0.176 175.954 176.094 0.059 0.000 1.030 55 V CA -0.414 61.965 62.300 0.131 0.000 0.881 55 V CB 1.546 33.433 31.823 0.107 0.000 0.983 55 V HN 0.777 nan 8.190 nan 0.000 0.445 56 V N 3.989 123.926 119.914 0.039 0.000 2.555 56 V HA 0.496 4.617 4.120 0.002 0.000 0.302 56 V C -0.368 175.729 176.094 0.004 0.000 1.038 56 V CA -0.762 61.544 62.300 0.010 0.000 0.887 56 V CB 2.079 33.912 31.823 0.017 0.000 0.991 56 V HN 0.811 nan 8.190 nan 0.000 0.434 57 E N 4.757 124.949 120.200 -0.013 0.000 2.109 57 E HA 0.461 4.812 4.350 0.002 0.000 0.278 57 E C -0.659 175.937 176.600 -0.007 0.000 0.954 57 E CA -0.329 56.065 56.400 -0.011 0.000 0.779 57 E CB 1.932 31.622 29.700 -0.017 0.000 1.093 57 E HN 0.494 nan 8.360 nan 0.000 0.401 58 L N 1.314 122.539 121.223 0.002 0.000 2.436 58 L HA 0.178 4.519 4.340 0.002 0.000 0.265 58 L C 1.040 177.915 176.870 0.008 0.000 1.168 58 L CA -0.397 54.449 54.840 0.010 0.000 0.815 58 L CB 0.739 42.807 42.059 0.014 0.000 1.109 58 L HN 0.362 nan 8.230 nan 0.000 0.462 59 S N 1.553 117.271 115.700 0.029 0.000 2.531 59 S HA 0.198 4.670 4.470 0.002 0.000 0.279 59 S C -1.614 172.971 174.600 -0.025 0.000 1.305 59 S CA -1.193 57.032 58.200 0.041 0.000 1.058 59 S CB 0.918 64.189 63.200 0.119 0.000 0.899 59 S HN 0.357 nan 8.310 nan 0.000 0.493 60 P HA -0.007 nan 4.420 nan 0.000 0.225 60 P C 0.057 177.169 177.300 -0.314 0.000 1.148 60 P CA 1.016 63.960 63.100 -0.260 0.000 0.779 60 P CB -0.044 31.410 31.700 -0.409 0.000 0.780 61 Y N -1.231 119.073 120.300 0.007 0.000 2.517 61 Y HA 0.193 4.744 4.550 0.002 0.000 0.281 61 Y C 0.585 176.486 175.900 0.001 0.000 1.125 61 Y CA 0.260 58.363 58.100 0.004 0.000 1.283 61 Y CB 0.212 38.676 38.460 0.007 0.000 1.042 61 Y HN -0.102 nan 8.280 nan 0.000 0.547 62 D N -0.758 119.716 120.400 0.123 0.000 2.333 62 D HA 0.152 4.794 4.640 0.002 0.000 0.225 62 D C -0.106 176.218 176.300 0.040 0.000 1.345 62 D CA -0.082 53.963 54.000 0.075 0.000 0.971 62 D CB 0.475 41.327 40.800 0.087 0.000 1.451 62 D HN 0.066 nan 8.370 nan 0.000 0.561 63 L N 1.968 123.196 121.223 0.008 0.000 2.622 63 L HA -0.021 4.320 4.340 0.002 0.000 0.233 63 L C 1.894 178.764 176.870 -0.000 0.000 1.156 63 L CA 0.933 55.771 54.840 -0.004 0.000 0.866 63 L CB -0.236 41.806 42.059 -0.029 0.000 0.980 63 L HN 0.344 nan 8.230 nan 0.000 0.448 64 S N -1.511 114.191 115.700 0.003 0.000 2.605 64 S HA 0.179 4.651 4.470 0.002 0.000 0.217 64 S C 0.753 175.377 174.600 0.039 0.000 0.958 64 S CA -0.501 57.708 58.200 0.015 0.000 0.919 64 S CB 0.135 63.337 63.200 0.003 0.000 0.780 64 S HN 0.163 nan 8.310 nan 0.000 0.507 65 R N 0.099 120.628 120.500 0.048 0.000 2.807 65 R HA 0.854 5.195 4.340 0.002 0.000 0.276 65 R C 0.123 176.458 176.300 0.058 0.000 0.979 65 R CA -0.076 56.063 56.100 0.065 0.000 0.928 65 R CB 1.601 31.949 30.300 0.080 0.000 1.191 65 R HN 0.344 nan 8.270 nan 0.000 0.471 66 G N 0.299 109.130 108.800 0.053 0.000 2.490 66 G HA2 0.397 4.359 3.960 0.002 0.000 0.308 66 G HA3 0.397 4.359 3.960 0.002 0.000 0.308 66 G C -1.696 173.155 174.900 -0.081 0.000 1.286 66 G CA -0.725 44.382 45.100 0.011 0.000 0.825 66 G HN 0.369 nan 8.290 nan 0.000 0.479 67 R N -0.059 120.353 120.500 -0.146 0.000 2.513 67 R HA 0.598 4.939 4.340 0.002 0.000 0.301 67 R C -0.692 175.496 176.300 -0.187 0.000 0.968 67 R CA -0.750 55.149 56.100 -0.335 0.000 0.872 67 R CB 1.160 31.307 30.300 -0.255 0.000 1.177 67 R HN 0.427 nan 8.270 nan 0.000 0.444 68 I N 5.696 126.151 120.570 -0.192 0.000 2.533 68 I HA 0.009 4.180 4.170 0.002 0.000 0.284 68 I C 1.302 177.369 176.117 -0.083 0.000 1.109 68 I CA -0.094 61.143 61.300 -0.105 0.000 1.412 68 I CB 1.468 39.395 38.000 -0.121 0.000 1.396 68 I HN 0.587 nan 8.210 nan 0.000 0.543 69 V N 3.790 123.687 119.914 -0.028 0.000 3.556 69 V HA 0.302 4.424 4.120 0.002 0.000 0.287 69 V C -0.271 175.871 176.094 0.081 0.000 1.422 69 V CA -0.125 62.176 62.300 0.002 0.000 1.038 69 V CB -0.434 31.390 31.823 0.002 0.000 0.850 69 V HN 0.684 nan 8.190 nan 0.000 0.437 70 Y N 0.576 120.812 120.300 -0.106 0.000 2.521 70 Y HA 0.719 5.271 4.550 0.003 0.000 0.332 70 Y C -0.960 174.854 175.900 -0.142 0.000 1.121 70 Y CA -1.082 56.930 58.100 -0.146 0.000 1.037 70 Y CB 1.493 39.826 38.460 -0.212 0.000 1.330 70 Y HN 0.086 nan 8.280 nan 0.000 0.452 71 R N 5.258 125.363 120.500 -0.659 0.000 2.476 71 R HA 0.319 4.660 4.340 0.002 0.000 0.305 71 R C -1.783 174.127 176.300 -0.649 0.000 0.965 71 R CA -0.619 55.226 56.100 -0.425 0.000 0.867 71 R CB 0.768 30.910 30.300 -0.264 0.000 1.176 71 R HN 0.847 nan 8.270 nan 0.000 0.447 72 Y N 2.706 122.835 120.300 -0.286 0.000 2.497 72 Y HA 0.009 4.559 4.550 0.001 0.000 0.334 72 Y C 1.050 176.871 175.900 -0.133 0.000 1.199 72 Y CA 0.519 58.538 58.100 -0.134 0.000 1.425 72 Y CB 0.526 39.016 38.460 0.050 0.000 1.291 72 Y HN 0.325 nan 8.280 nan 0.000 0.562 73 K N 0.000 120.433 120.400 0.055 0.000 0.000 73 K HA 0.000 4.321 4.320 0.002 0.000 0.000 73 K CA 0.000 56.301 56.287 0.023 0.000 0.000 73 K CB 0.000 32.507 32.500 0.012 0.000 0.000 73 K HN 0.000 nan 8.250 nan 0.000 0.000