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 3pz8_1_C DATA FIRST_RESID 3 DATA SEQUENCE DTKIIYHMDX EETPDLVKLP VAPERVTLAD FKNVLSNRPV HAYKFFFKSM DATA SEQUENCE DQDFGVVKEE IFDDNAKLPC FNGRVVSWLV LA 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.314 176.300 0.023 0.000 2.045 3 D CA 0.000 54.011 54.000 0.019 0.000 0.868 3 D CB 0.000 40.808 40.800 0.014 0.000 0.688 4 T N 1.135 115.708 114.554 0.031 0.000 2.842 4 T HA 0.374 4.724 4.350 0.000 0.000 0.308 4 T C 0.128 174.860 174.700 0.052 0.000 1.041 4 T CA -0.923 61.199 62.100 0.038 0.000 0.964 4 T CB 1.126 70.016 68.868 0.037 0.000 0.972 4 T HN 0.087 nan 8.240 nan 0.000 0.460 5 K N 3.311 123.740 120.400 0.047 0.000 2.284 5 K HA 0.448 4.768 4.320 0.000 0.000 0.287 5 K C -0.294 176.345 176.600 0.065 0.000 1.081 5 K CA -0.762 55.558 56.287 0.055 0.000 0.910 5 K CB 0.772 33.293 32.500 0.036 0.000 1.088 5 K HN 0.381 nan 8.250 nan 0.000 0.478 6 I N 6.642 127.275 120.570 0.106 0.000 2.312 6 I HA 0.262 4.432 4.170 0.000 0.000 0.290 6 I C -0.496 175.711 176.117 0.150 0.000 1.008 6 I CA -1.405 59.968 61.300 0.122 0.000 1.226 6 I CB 0.590 38.688 38.000 0.164 0.000 1.371 6 I HN 0.932 nan 8.210 nan 0.000 0.468 7 I N 8.825 129.416 120.570 0.035 0.000 2.437 7 I HA 0.606 4.777 4.170 0.000 0.000 0.298 7 I C -1.602 174.447 176.117 -0.113 0.000 0.984 7 I CA -0.374 60.880 61.300 -0.078 0.000 1.214 7 I CB 1.728 39.617 38.000 -0.184 0.000 1.365 7 I HN 0.584 nan 8.210 nan 0.000 0.469 8 Y N 2.550 122.677 120.300 -0.288 0.000 2.544 8 Y HA 0.662 5.212 4.550 0.000 0.000 0.342 8 Y C -1.459 174.183 175.900 -0.430 0.000 1.062 8 Y CA -1.135 56.769 58.100 -0.326 0.000 1.023 8 Y CB 0.706 39.157 38.460 -0.016 0.000 1.308 8 Y HN 0.643 nan 8.280 nan 0.000 0.457 9 H N 2.824 121.789 119.070 -0.176 0.000 2.544 9 H HA 0.756 5.312 4.556 0.001 0.000 0.342 9 H C -0.159 175.204 175.328 0.059 0.000 1.185 9 H CA -0.837 55.148 56.048 -0.105 0.000 1.264 9 H CB 1.303 31.023 29.762 -0.069 0.000 1.607 9 H HN 0.675 nan 8.280 nan 0.000 0.550 10 M N -0.199 119.498 119.600 0.161 0.000 2.846 10 M HA 0.340 4.821 4.480 0.000 0.000 0.282 10 M C 0.455 176.829 176.300 0.123 0.000 1.266 10 M CA -0.297 55.066 55.300 0.107 0.000 0.766 10 M CB 0.950 33.588 32.600 0.062 0.000 1.739 10 M HN 0.908 nan 8.290 nan 0.000 0.442 14 E N -0.196 120.011 120.200 0.011 0.000 2.251 14 E HA 0.158 4.508 4.350 0.000 0.000 0.194 14 E C -0.320 176.280 176.600 -0.000 0.000 0.964 14 E CA 0.907 57.313 56.400 0.011 0.000 0.868 14 E CB 0.839 30.541 29.700 0.004 0.000 0.828 14 E HN 0.305 nan 8.360 nan 0.000 0.481 15 T N 1.918 116.454 114.554 -0.031 0.000 2.893 15 T HA 0.455 4.806 4.350 0.000 0.000 0.293 15 T C -2.677 171.935 174.700 -0.147 0.000 1.027 15 T CA -1.404 60.656 62.100 -0.066 0.000 0.988 15 T CB 2.109 70.936 68.868 -0.068 0.000 1.043 15 T HN -0.141 nan 8.240 nan 0.000 0.461 16 P HA 0.340 nan 4.420 nan 0.000 0.269 16 P C -0.996 176.032 177.300 -0.452 0.000 1.215 16 P CA -0.363 62.460 63.100 -0.461 0.000 0.780 16 P CB 0.417 31.785 31.700 -0.553 0.000 0.898 17 D N 0.813 120.788 120.400 -0.708 0.000 2.181 17 D HA 0.503 5.143 4.640 0.000 0.000 0.248 17 D C -0.769 175.211 176.300 -0.532 0.000 1.020 17 D CA -0.291 53.320 54.000 -0.649 0.000 0.891 17 D CB 0.673 40.949 40.800 -0.875 0.000 1.187 17 D HN 0.099 nan 8.370 nan 0.000 0.443 18 L N 1.803 122.888 121.223 -0.231 0.000 2.385 18 L HA 0.699 5.039 4.340 0.000 0.000 0.273 18 L C -1.735 175.157 176.870 0.036 0.000 0.990 18 L CA -0.738 54.055 54.840 -0.077 0.000 0.821 18 L CB 1.867 43.881 42.059 -0.074 0.000 1.279 18 L HN 0.285 nan 8.230 nan 0.000 0.412 19 V N 4.219 124.209 119.914 0.128 0.000 2.686 19 V HA 0.538 4.658 4.120 0.000 0.000 0.306 19 V C -0.556 175.608 176.094 0.116 0.000 1.065 19 V CA -0.797 61.586 62.300 0.137 0.000 0.894 19 V CB 2.122 34.073 31.823 0.213 0.000 1.004 19 V HN 0.714 nan 8.190 nan 0.000 0.424 20 K N 4.306 124.753 120.400 0.077 0.000 2.183 20 K HA 0.597 4.918 4.320 0.000 0.000 0.274 20 K C -0.830 175.811 176.600 0.068 0.000 1.009 20 K CA -0.265 56.062 56.287 0.066 0.000 0.888 20 K CB 0.983 33.508 32.500 0.042 0.000 1.078 20 K HN 0.354 nan 8.250 nan 0.000 0.459 21 L N 5.104 126.370 121.223 0.072 0.000 2.344 21 L HA 0.349 4.689 4.340 0.000 0.000 0.272 21 L C -1.228 175.667 176.870 0.041 0.000 1.035 21 L CA -2.076 52.802 54.840 0.063 0.000 0.807 21 L CB 1.356 43.462 42.059 0.080 0.000 1.237 21 L HN 0.527 nan 8.230 nan 0.000 0.442 22 P HA -0.118 nan 4.420 nan 0.000 0.215 22 P C 0.808 178.119 177.300 0.019 0.000 1.157 22 P CA 0.826 63.939 63.100 0.022 0.000 0.863 22 P CB 0.282 31.993 31.700 0.018 0.000 0.787 23 V N 0.566 120.493 119.914 0.020 0.000 3.061 23 V HA 0.258 4.378 4.120 0.000 0.000 0.306 23 V C 0.439 176.540 176.094 0.012 0.000 1.118 23 V CA -0.337 61.971 62.300 0.014 0.000 1.231 23 V CB 0.017 31.847 31.823 0.012 0.000 0.956 23 V HN 0.322 nan 8.190 nan 0.000 0.499 24 A N 6.384 129.208 122.820 0.006 0.000 2.406 24 A HA 0.465 4.785 4.320 0.000 0.000 0.243 24 A C -1.143 176.442 177.584 0.002 0.000 1.082 24 A CA -0.456 51.584 52.037 0.004 0.000 0.786 24 A CB -0.474 18.526 19.000 -0.000 0.000 1.029 24 A HN 0.842 nan 8.150 nan 0.000 0.495 25 P HA -0.133 nan 4.420 nan 0.000 0.217 25 P C 0.142 177.434 177.300 -0.013 0.000 1.148 25 P CA 1.380 64.479 63.100 -0.001 0.000 0.828 25 P CB -0.016 31.684 31.700 0.001 0.000 0.783 26 E N -0.645 119.546 120.200 -0.014 0.000 2.314 26 E HA 0.188 4.539 4.350 0.000 0.000 0.262 26 E C 0.565 177.152 176.600 -0.022 0.000 1.093 26 E CA -0.590 55.797 56.400 -0.022 0.000 0.908 26 E CB 0.438 30.127 29.700 -0.019 0.000 1.091 26 E HN 0.099 nan 8.360 nan 0.000 0.425 27 R N -1.987 118.495 120.500 -0.029 0.000 3.884 27 R HA -0.185 4.155 4.340 0.000 0.000 0.464 27 R C 0.641 176.923 176.300 -0.030 0.000 0.963 27 R CA 1.011 57.095 56.100 -0.027 0.000 1.408 27 R CB -2.649 27.641 30.300 -0.017 0.000 2.054 27 R HN 0.541 nan 8.270 nan 0.000 0.522 28 V N 0.585 120.479 119.914 -0.033 0.000 2.763 28 V HA 0.452 4.572 4.120 0.000 0.000 0.306 28 V C 0.788 176.839 176.094 -0.072 0.000 1.059 28 V CA 0.708 62.986 62.300 -0.037 0.000 1.138 28 V CB 1.365 33.165 31.823 -0.040 0.000 0.940 28 V HN 0.321 nan 8.190 nan 0.000 0.489 29 T N 2.311 116.825 114.554 -0.067 0.000 2.868 29 T HA 0.387 4.738 4.350 0.000 0.000 0.306 29 T C 0.511 175.150 174.700 -0.102 0.000 1.224 29 T CA -0.433 61.605 62.100 -0.104 0.000 1.012 29 T CB 1.646 70.472 68.868 -0.071 0.000 1.221 29 T HN 0.769 nan 8.240 nan 0.000 0.499 30 L N 1.366 122.487 121.223 -0.170 0.000 2.283 30 L HA -0.104 4.237 4.340 0.000 0.000 0.217 30 L C 2.304 179.137 176.870 -0.062 0.000 1.104 30 L CA 2.767 57.511 54.840 -0.159 0.000 0.772 30 L CB -1.383 40.546 42.059 -0.216 0.000 0.899 30 L HN 0.970 nan 8.230 nan 0.000 0.439 31 A N -0.112 122.682 122.820 -0.044 0.000 1.855 31 A HA -0.169 4.151 4.320 0.000 0.000 0.213 31 A C 1.729 179.320 177.584 0.011 0.000 1.195 31 A CA 1.225 53.250 52.037 -0.021 0.000 0.610 31 A CB -0.529 18.459 19.000 -0.019 0.000 0.837 31 A HN 0.472 nan 8.150 nan 0.000 0.444 32 D N -0.437 119.980 120.400 0.028 0.000 2.133 32 D HA -0.210 4.430 4.640 0.000 0.000 0.192 32 D C 1.545 177.896 176.300 0.085 0.000 1.001 32 D CA 1.560 55.588 54.000 0.046 0.000 0.844 32 D CB -0.611 40.220 40.800 0.051 0.000 0.944 32 D HN 0.430 nan 8.370 nan 0.000 0.447 33 F N 1.799 121.724 119.950 -0.042 0.000 2.051 33 F HA -0.174 4.353 4.527 0.000 0.000 0.296 33 F C 2.043 177.816 175.800 -0.044 0.000 1.122 33 F CA 1.409 59.392 58.000 -0.028 0.000 1.201 33 F CB -0.132 38.871 39.000 0.004 0.000 0.978 33 F HN -0.242 nan 8.300 nan 0.000 0.472 34 K N 0.688 121.059 120.400 -0.048 0.000 2.032 34 K HA -0.298 4.022 4.320 0.000 0.000 0.218 34 K C 1.794 178.316 176.600 -0.131 0.000 1.054 34 K CA 2.260 58.465 56.287 -0.137 0.000 0.941 34 K CB -1.197 31.254 32.500 -0.082 0.000 0.720 34 K HN 0.642 nan 8.250 nan 0.000 0.449 35 N N 0.275 118.929 118.700 -0.077 0.000 2.396 35 N HA -0.096 4.644 4.740 0.000 0.000 0.180 35 N C 1.557 177.020 175.510 -0.078 0.000 1.028 35 N CA 0.457 53.473 53.050 -0.056 0.000 0.893 35 N CB -0.111 38.360 38.487 -0.026 0.000 0.967 35 N HN -0.082 nan 8.380 nan 0.000 0.440 36 V N 1.084 120.929 119.914 -0.115 0.000 3.592 36 V HA 0.063 4.183 4.120 0.000 0.000 0.272 36 V C 0.595 176.594 176.094 -0.159 0.000 1.228 36 V CA 0.641 62.876 62.300 -0.109 0.000 1.173 36 V CB -0.642 31.134 31.823 -0.080 0.000 0.873 36 V HN 0.238 nan 8.190 nan 0.000 0.476 37 L N -0.060 121.046 121.223 -0.194 0.000 3.047 37 L HA 0.287 4.627 4.340 0.000 0.000 0.242 37 L C 1.736 178.564 176.870 -0.069 0.000 1.315 37 L CA 0.150 54.892 54.840 -0.165 0.000 1.042 37 L CB 0.532 42.435 42.059 -0.260 0.000 1.420 37 L HN 0.102 nan 8.230 nan 0.000 0.517 38 S N 0.988 116.660 115.700 -0.047 0.000 2.381 38 S HA -0.258 4.212 4.470 0.000 0.000 0.230 38 S C 1.829 176.426 174.600 -0.005 0.000 1.052 38 S CA 2.177 60.364 58.200 -0.021 0.000 1.068 38 S CB -0.440 62.750 63.200 -0.017 0.000 0.918 38 S HN 0.822 nan 8.310 nan 0.000 0.448 39 N N 1.705 120.405 118.700 -0.001 0.000 2.571 39 N HA -0.071 4.669 4.740 0.000 0.000 0.189 39 N C 0.258 175.789 175.510 0.036 0.000 1.154 39 N CA 0.366 53.426 53.050 0.016 0.000 0.907 39 N CB -0.050 38.447 38.487 0.017 0.000 0.977 39 N HN 0.386 nan 8.380 nan 0.000 0.449 40 R N 0.741 121.267 120.500 0.043 0.000 2.711 40 R HA 0.360 4.700 4.340 0.000 0.000 0.284 40 R C -2.246 174.140 176.300 0.143 0.000 0.968 40 R CA -1.824 54.337 56.100 0.100 0.000 0.924 40 R CB 1.516 31.865 30.300 0.082 0.000 1.162 40 R HN 0.042 nan 8.270 nan 0.000 0.465 41 P HA -0.013 nan 4.420 nan 0.000 0.235 41 P C 0.847 178.306 177.300 0.265 0.000 1.720 41 P CA 0.157 63.352 63.100 0.159 0.000 1.003 41 P CB 0.065 31.818 31.700 0.089 0.000 1.968 42 V N 1.873 121.960 119.914 0.290 0.000 2.218 42 V HA -0.300 3.820 4.120 0.000 0.000 0.251 42 V C 2.254 178.653 176.094 0.509 0.000 1.057 42 V CA 1.932 64.500 62.300 0.447 0.000 1.022 42 V CB -1.457 30.580 31.823 0.357 0.000 0.645 42 V HN 0.567 nan 8.190 nan 0.000 0.451 43 H N -0.687 118.496 119.070 0.189 0.000 2.566 43 H HA 0.002 4.558 4.556 0.000 0.000 0.285 43 H C 1.665 177.052 175.328 0.098 0.000 1.041 43 H CA 0.412 56.547 56.048 0.146 0.000 1.207 43 H CB 0.011 29.820 29.762 0.078 0.000 1.353 43 H HN 0.479 nan 8.280 nan 0.000 0.604 44 A N 0.092 123.002 122.820 0.149 0.000 2.415 44 A HA 0.177 4.497 4.320 0.000 0.000 0.248 44 A C -0.548 176.888 177.584 -0.246 0.000 1.299 44 A CA -0.143 51.842 52.037 -0.088 0.000 0.899 44 A CB -0.096 18.770 19.000 -0.224 0.000 0.997 44 A HN 0.265 nan 8.150 nan 0.000 0.506 45 Y N 0.273 120.662 120.300 0.148 0.000 2.346 45 Y HA 0.296 4.846 4.550 0.001 0.000 0.332 45 Y C 0.234 176.188 175.900 0.089 0.000 0.985 45 Y CA -1.053 57.071 58.100 0.041 0.000 1.112 45 Y CB 1.482 39.868 38.460 -0.123 0.000 1.170 45 Y HN -0.028 nan 8.280 nan 0.000 0.447 46 K N 3.164 123.680 120.400 0.194 0.000 2.258 46 K HA 0.271 4.591 4.320 0.000 0.000 0.264 46 K C -1.332 175.218 176.600 -0.084 0.000 1.007 46 K CA 0.057 56.407 56.287 0.105 0.000 0.941 46 K CB 0.657 33.192 32.500 0.059 0.000 0.966 46 K HN 0.522 nan 8.250 nan 0.000 0.480 47 F N 2.144 122.002 119.950 -0.154 0.000 2.553 47 F HA 0.324 4.851 4.527 0.000 0.000 0.335 47 F C -0.436 175.195 175.800 -0.282 0.000 1.148 47 F CA -0.723 57.230 58.000 -0.079 0.000 0.963 47 F CB 0.854 40.007 39.000 0.254 0.000 1.217 47 F HN 0.309 nan 8.300 nan 0.000 0.441 48 F N 2.823 122.739 119.950 -0.056 0.000 2.483 48 F HA 0.704 5.230 4.527 -0.000 0.000 0.329 48 F C -0.750 174.866 175.800 -0.308 0.000 1.064 48 F CA -1.045 56.982 58.000 0.045 0.000 0.986 48 F CB 1.544 40.610 39.000 0.110 0.000 1.218 48 F HN 0.119 nan 8.300 nan 0.000 0.484 49 F N 0.728 120.978 119.950 0.500 0.000 2.573 49 F HA 0.304 4.831 4.527 0.000 0.000 0.316 49 F C -0.292 175.749 175.800 0.402 0.000 1.148 49 F CA -1.296 56.917 58.000 0.354 0.000 0.940 49 F CB 1.853 40.937 39.000 0.139 0.000 1.214 49 F HN 0.256 nan 8.300 nan 0.000 0.448 50 K N 2.952 123.693 120.400 0.569 0.000 2.419 50 K HA 0.393 4.714 4.320 0.000 0.000 0.282 50 K C -0.513 176.338 176.600 0.419 0.000 1.056 50 K CA 0.293 56.834 56.287 0.424 0.000 1.035 50 K CB 0.194 32.808 32.500 0.190 0.000 0.921 50 K HN 0.739 nan 8.250 nan 0.000 0.472 51 S N 3.459 119.406 115.700 0.411 0.000 2.627 51 S HA 0.493 4.963 4.470 0.000 0.000 0.283 51 S C -0.951 173.904 174.600 0.424 0.000 1.127 51 S CA -1.212 57.248 58.200 0.433 0.000 0.863 51 S CB 1.320 64.675 63.200 0.257 0.000 1.121 51 S HN 0.605 nan 8.310 nan 0.000 0.479 52 M N 2.440 122.217 119.600 0.294 0.000 2.063 52 M HA 0.434 4.914 4.480 0.000 0.000 0.348 52 M C -0.983 175.396 176.300 0.132 0.000 1.180 52 M CA -0.403 55.018 55.300 0.203 0.000 1.059 52 M CB 0.168 32.757 32.600 -0.020 0.000 1.544 52 M HN 0.816 nan 8.290 nan 0.000 0.447 53 D N 1.996 122.492 120.400 0.160 0.000 2.264 53 D HA 0.072 4.712 4.640 0.000 0.000 0.250 53 D C 0.808 177.195 176.300 0.146 0.000 1.113 53 D CA 0.089 54.180 54.000 0.153 0.000 0.871 53 D CB 1.087 42.004 40.800 0.194 0.000 1.167 53 D HN 0.722 nan 8.370 nan 0.000 0.447 54 Q N 2.264 122.132 119.800 0.114 0.000 2.297 54 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 54 Q C 0.007 176.052 176.000 0.074 0.000 0.981 54 Q CA 1.444 57.293 55.803 0.077 0.000 0.876 54 Q CB 0.319 29.091 28.738 0.057 0.000 0.921 54 Q HN 0.617 nan 8.270 nan 0.000 0.446 55 D N -1.802 118.686 120.400 0.146 0.000 2.455 55 D HA 0.040 4.680 4.640 0.000 0.000 0.228 55 D C 0.557 176.745 176.300 -0.187 0.000 1.070 55 D CA 0.321 54.322 54.000 0.001 0.000 0.881 55 D CB 0.216 41.048 40.800 0.053 0.000 1.087 55 D HN 0.200 nan 8.370 nan 0.000 0.498 56 F N 0.431 120.398 119.950 0.029 0.000 2.728 56 F HA 0.380 4.907 4.527 0.000 0.000 0.314 56 F C 1.644 177.470 175.800 0.044 0.000 1.094 56 F CA 0.141 58.159 58.000 0.030 0.000 1.217 56 F CB 0.621 39.637 39.000 0.026 0.000 1.056 56 F HN -0.028 nan 8.300 nan 0.000 0.577 57 G N 0.652 109.580 108.800 0.213 0.000 2.512 57 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 57 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 57 G C -0.447 174.583 174.900 0.216 0.000 1.199 57 G CA -0.550 44.656 45.100 0.177 0.000 0.941 57 G HN 0.011 nan 8.290 nan 0.000 0.569 58 V N 1.570 121.620 119.914 0.226 0.000 2.452 58 V HA 0.362 4.482 4.120 0.000 0.000 0.286 58 V C 1.249 177.424 176.094 0.135 0.000 0.995 58 V CA 0.848 63.286 62.300 0.230 0.000 1.116 58 V CB -0.257 31.649 31.823 0.138 0.000 0.954 58 V HN 1.728 nan 8.190 nan 0.000 0.473 59 V N 2.989 122.989 119.914 0.144 0.000 3.102 59 V HA 0.663 4.783 4.120 0.000 0.000 0.312 59 V C -0.452 175.685 176.094 0.072 0.000 1.135 59 V CA -1.338 61.001 62.300 0.065 0.000 1.022 59 V CB 2.428 34.286 31.823 0.058 0.000 1.056 59 V HN 0.641 nan 8.190 nan 0.000 0.436 60 K N 2.014 122.406 120.400 -0.012 0.000 2.290 60 K HA 0.349 4.669 4.320 0.000 0.000 0.250 60 K C -0.346 176.388 176.600 0.223 0.000 1.092 60 K CA -0.095 56.208 56.287 0.027 0.000 1.006 60 K CB 1.045 33.324 32.500 -0.369 0.000 1.549 60 K HN 0.888 nan 8.250 nan 0.000 0.436 61 E N 3.192 123.569 120.200 0.295 0.000 2.257 61 E HA -0.042 4.309 4.350 0.000 0.000 0.278 61 E C -0.553 176.256 176.600 0.348 0.000 1.049 61 E CA -0.236 56.326 56.400 0.271 0.000 0.876 61 E CB 0.644 30.455 29.700 0.184 0.000 1.035 61 E HN 0.407 nan 8.360 nan 0.000 0.419 62 E N 4.616 124.949 120.200 0.221 0.000 2.366 62 E HA 0.264 4.614 4.350 0.000 0.000 0.266 62 E C -0.794 175.700 176.600 -0.177 0.000 1.051 62 E CA -0.236 56.095 56.400 -0.115 0.000 0.884 62 E CB 0.691 30.200 29.700 -0.318 0.000 1.006 62 E HN 0.513 nan 8.360 nan 0.000 0.417 63 I N 5.325 125.794 120.570 -0.169 0.000 2.610 63 I HA 0.177 4.348 4.170 0.000 0.000 0.289 63 I C -0.488 175.486 176.117 -0.238 0.000 1.163 63 I CA -0.556 60.529 61.300 -0.358 0.000 1.044 63 I CB 1.297 39.151 38.000 -0.243 0.000 1.251 63 I HN 0.714 nan 8.210 nan 0.000 0.424 64 F N 1.088 121.025 119.950 -0.021 0.000 2.729 64 F HA 0.330 4.857 4.527 0.000 0.000 0.304 64 F C 0.815 176.568 175.800 -0.079 0.000 1.008 64 F CA -0.542 57.434 58.000 -0.041 0.000 1.188 64 F CB 0.042 39.025 39.000 -0.028 0.000 0.980 64 F HN 0.255 nan 8.300 nan 0.000 0.627 65 D N 2.872 123.495 120.400 0.371 0.000 2.455 65 D HA -0.066 4.574 4.640 0.000 0.000 0.265 65 D C 0.726 177.040 176.300 0.022 0.000 1.284 65 D CA 0.526 54.635 54.000 0.181 0.000 0.944 65 D CB 0.291 41.167 40.800 0.127 0.000 1.121 65 D HN 0.160 nan 8.370 nan 0.000 0.525 66 D N 2.821 123.224 120.400 0.005 0.000 2.322 66 D HA -0.168 4.472 4.640 0.000 0.000 0.210 66 D C 0.900 177.173 176.300 -0.045 0.000 0.983 66 D CA 0.832 54.809 54.000 -0.039 0.000 0.902 66 D CB 0.204 40.991 40.800 -0.022 0.000 0.905 66 D HN 0.382 nan 8.370 nan 0.000 0.483 67 N N -0.406 118.274 118.700 -0.034 0.000 2.325 67 N HA 0.127 4.867 4.740 0.000 0.000 0.182 67 N C -0.071 175.399 175.510 -0.066 0.000 1.088 67 N CA 0.074 53.100 53.050 -0.040 0.000 0.879 67 N CB 0.188 38.662 38.487 -0.020 0.000 0.983 67 N HN 0.014 nan 8.380 nan 0.000 0.471 68 A N 1.490 124.256 122.820 -0.090 0.000 2.545 68 A HA 0.015 4.336 4.320 0.000 0.000 0.253 68 A C 0.548 178.034 177.584 -0.163 0.000 1.074 68 A CA 0.139 52.097 52.037 -0.131 0.000 0.760 68 A CB -0.058 18.830 19.000 -0.185 0.000 1.005 68 A HN 0.142 nan 8.150 nan 0.000 0.506 69 K N 1.262 121.582 120.400 -0.133 0.000 2.336 69 K HA 0.289 4.609 4.320 0.000 0.000 0.262 69 K C -0.408 176.067 176.600 -0.208 0.000 0.992 69 K CA 0.315 56.520 56.287 -0.138 0.000 0.927 69 K CB 0.313 32.758 32.500 -0.093 0.000 0.956 69 K HN 0.639 nan 8.250 nan 0.000 0.495 70 L N 3.444 124.537 121.223 -0.217 0.000 2.317 70 L HA 0.333 4.673 4.340 0.000 0.000 0.281 70 L C -2.112 174.661 176.870 -0.162 0.000 1.024 70 L CA -2.348 52.305 54.840 -0.310 0.000 0.810 70 L CB 1.558 43.391 42.059 -0.377 0.000 1.240 70 L HN 0.405 nan 8.230 nan 0.000 0.427 71 P HA 0.051 nan 4.420 nan 0.000 0.268 71 P C -0.486 176.869 177.300 0.091 0.000 1.485 71 P CA -0.503 62.609 63.100 0.019 0.000 1.102 71 P CB -0.217 31.542 31.700 0.099 0.000 1.501 72 C N 3.375 122.708 119.300 0.055 0.000 2.322 72 C HA 0.429 4.890 4.460 0.000 0.000 0.343 72 C C 0.345 175.403 174.990 0.114 0.000 1.190 72 C CA -1.346 57.724 59.018 0.086 0.000 1.704 72 C CB -1.839 25.924 27.740 0.038 0.000 2.293 72 C HN 0.423 nan 8.230 nan 0.000 0.523 73 F N 6.316 126.293 119.950 0.045 0.000 2.556 73 F HA 0.213 4.740 4.527 0.000 0.000 0.344 73 F C 0.921 176.742 175.800 0.035 0.000 1.255 73 F CA 0.938 58.968 58.000 0.050 0.000 1.091 73 F CB -0.291 38.751 39.000 0.071 0.000 1.325 73 F HN 0.826 nan 8.300 nan 0.000 0.627 74 N N 3.737 122.396 118.700 -0.069 0.000 2.756 74 N HA -0.184 4.556 4.740 0.000 0.000 0.248 74 N C 0.552 176.085 175.510 0.039 0.000 1.062 74 N CA 1.065 54.104 53.050 -0.019 0.000 0.696 74 N CB -1.470 37.038 38.487 0.034 0.000 0.946 74 N HN 1.065 nan 8.380 nan 0.000 0.548 75 G N -0.231 108.587 108.800 0.029 0.000 2.298 75 G HA2 -0.303 3.658 3.960 0.000 0.000 0.287 75 G HA3 -0.303 3.658 3.960 0.000 0.000 0.287 75 G C -0.316 174.616 174.900 0.053 0.000 1.075 75 G CA 0.538 45.657 45.100 0.033 0.000 0.960 75 G HN 0.586 nan 8.290 nan 0.000 0.502 76 R N -1.196 119.351 120.500 0.079 0.000 2.808 76 R HA 0.290 4.631 4.340 0.000 0.000 0.254 76 R C -0.895 175.466 176.300 0.101 0.000 1.145 76 R CA -0.619 55.530 56.100 0.081 0.000 1.066 76 R CB 1.501 31.853 30.300 0.086 0.000 1.268 76 R HN 0.283 nan 8.270 nan 0.000 0.447 77 V N 4.513 124.469 119.914 0.070 0.000 2.364 77 V HA 0.353 4.473 4.120 0.000 0.000 0.272 77 V C 0.297 176.406 176.094 0.026 0.000 1.036 77 V CA -0.569 61.777 62.300 0.077 0.000 0.880 77 V CB 1.583 33.435 31.823 0.049 0.000 0.991 77 V HN 0.358 nan 8.190 nan 0.000 0.460 78 V N 4.468 124.381 119.914 -0.002 0.000 2.547 78 V HA 0.760 4.880 4.120 0.000 0.000 0.299 78 V C 0.133 176.002 176.094 -0.376 0.000 1.040 78 V CA -0.087 62.086 62.300 -0.212 0.000 0.913 78 V CB 1.895 33.557 31.823 -0.268 0.000 0.992 78 V HN 0.883 nan 8.190 nan 0.000 0.449 79 S N 3.440 118.753 115.700 -0.644 0.000 2.596 79 S HA 0.741 5.212 4.470 0.000 0.000 0.270 79 S C -2.262 171.942 174.600 -0.659 0.000 1.155 79 S CA -0.603 57.194 58.200 -0.672 0.000 0.827 79 S CB 1.604 64.418 63.200 -0.644 0.000 1.130 79 S HN 0.645 nan 8.310 nan 0.000 0.467 80 W N 2.170 123.401 121.300 -0.115 0.000 2.915 80 W HA 0.584 5.245 4.660 0.001 0.000 0.337 80 W C -1.679 174.789 176.519 -0.085 0.000 1.102 80 W CA -0.726 56.623 57.345 0.005 0.000 1.224 80 W CB 1.831 31.279 29.460 -0.021 0.000 1.416 80 W HN 0.412 nan 8.180 nan 0.000 0.503 81 L N 2.565 123.843 121.223 0.092 0.000 2.341 81 L HA 0.654 4.994 4.340 0.000 0.000 0.278 81 L C 0.230 177.142 176.870 0.071 0.000 1.005 81 L CA -0.755 53.966 54.840 -0.199 0.000 0.818 81 L CB 1.418 43.089 42.059 -0.648 0.000 1.259 81 L HN 0.243 nan 8.230 nan 0.000 0.418 82 V N 0.652 120.709 119.914 0.238 0.000 3.112 82 V HA 0.704 4.824 4.120 0.000 0.000 0.310 82 V C -0.620 175.684 176.094 0.351 0.000 1.364 82 V CA -1.092 61.415 62.300 0.345 0.000 1.058 82 V CB 1.869 33.850 31.823 0.263 0.000 1.079 82 V HN 0.603 nan 8.190 nan 0.000 0.463 83 L N -1.037 120.283 121.223 0.162 0.000 2.194 83 L HA 1.108 5.448 4.340 0.000 0.000 0.248 83 L C 0.102 176.985 176.870 0.022 0.000 1.071 83 L CA -0.830 54.008 54.840 -0.003 0.000 0.901 83 L CB 1.326 43.264 42.059 -0.201 0.000 1.497 83 L HN 0.975 nan 8.230 nan 0.000 0.442 84 A N 0.000 122.808 122.820 -0.020 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.039 52.037 0.003 0.000 0.836 84 A CB 0.000 19.002 19.000 0.003 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486