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 2egi_1_I DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKX XXXXXXXXXX DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSXXTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK N 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.330 177.300 0.050 0.000 1.155 2 P CA 0.000 63.124 63.100 0.040 0.000 0.800 2 P CB 0.000 31.721 31.700 0.035 0.000 0.726 3 F N 2.734 122.659 119.950 -0.041 0.000 2.420 3 F HA 0.675 5.202 4.527 -0.000 0.000 0.352 3 F C 0.127 175.937 175.800 0.017 0.000 1.108 3 F CA -0.926 57.095 58.000 0.034 0.000 1.162 3 F CB 0.504 39.581 39.000 0.127 0.000 1.118 3 F HN 0.378 nan 8.300 nan 0.000 0.510 4 I N 7.352 127.463 120.570 -0.764 0.000 2.359 4 I HA 0.175 4.345 4.170 -0.000 0.000 0.294 4 I C -1.347 174.430 176.117 -0.566 0.000 0.987 4 I CA -0.913 60.071 61.300 -0.526 0.000 1.225 4 I CB 1.232 38.968 38.000 -0.439 0.000 1.366 4 I HN 0.559 nan 8.210 nan 0.000 0.466 5 Y N 6.096 126.246 120.300 -0.250 0.000 2.326 5 Y HA 0.639 5.189 4.550 -0.000 0.000 0.331 5 Y C -0.005 175.822 175.900 -0.122 0.000 0.962 5 Y CA -0.643 57.385 58.100 -0.119 0.000 1.167 5 Y CB 0.822 39.356 38.460 0.123 0.000 1.148 5 Y HN 0.645 nan 8.280 nan 0.000 0.463 6 R N 3.992 124.090 120.500 -0.669 0.000 2.368 6 R HA 0.912 5.252 4.340 -0.000 0.000 0.302 6 R C -1.167 174.547 176.300 -0.977 0.000 1.002 6 R CA -0.716 54.994 56.100 -0.649 0.000 0.929 6 R CB 1.328 31.385 30.300 -0.405 0.000 1.073 6 R HN 0.811 nan 8.270 nan 0.000 0.464 7 R N 0.200 120.108 120.500 -0.987 0.000 2.692 7 R HA 0.522 4.862 4.340 -0.000 0.000 0.269 7 R C -1.461 174.290 176.300 -0.915 0.000 1.030 7 R CA -0.718 54.797 56.100 -0.974 0.000 0.882 7 R CB 1.634 31.279 30.300 -1.093 0.000 1.250 7 R HN 0.790 nan 8.270 nan 0.000 0.465 8 R N 2.503 122.720 120.500 -0.471 0.000 2.621 8 R HA 0.517 4.857 4.340 -0.000 0.000 0.292 8 R C -1.039 175.255 176.300 -0.010 0.000 0.969 8 R CA -0.778 55.201 56.100 -0.201 0.000 0.887 8 R CB 1.829 32.048 30.300 -0.135 0.000 1.180 8 R HN 0.442 nan 8.270 nan 0.000 0.450 9 V N 4.997 124.992 119.914 0.136 0.000 2.540 9 V HA -0.008 4.112 4.120 -0.000 0.000 0.297 9 V C 0.327 176.514 176.094 0.155 0.000 1.024 9 V CA 0.296 62.693 62.300 0.162 0.000 1.105 9 V CB 1.035 32.941 31.823 0.139 0.000 0.938 9 V HN 0.675 nan 8.190 nan 0.000 0.482 10 Q N 2.253 122.106 119.800 0.088 0.000 2.227 10 Q HA 0.298 4.638 4.340 -0.000 0.000 0.245 10 Q C 0.707 176.747 176.000 0.067 0.000 0.926 10 Q CA -0.566 55.276 55.803 0.065 0.000 0.895 10 Q CB 1.137 29.722 28.738 -0.255 0.000 1.230 10 Q HN 0.698 nan 8.270 nan 0.000 0.450 11 F N 1.833 121.812 119.950 0.048 0.000 2.126 11 F HA -0.285 4.242 4.527 0.000 0.000 0.299 11 F C 1.882 177.605 175.800 -0.128 0.000 1.096 11 F CA 1.816 59.687 58.000 -0.215 0.000 1.255 11 F CB -0.149 38.560 39.000 -0.484 0.000 0.997 11 F HN 0.719 nan 8.300 nan 0.000 0.479 12 Y N -0.779 119.583 120.300 0.103 0.000 2.680 12 Y HA 0.050 4.600 4.550 -0.000 0.000 0.303 12 Y C 1.508 177.390 175.900 -0.030 0.000 1.166 12 Y CA 0.713 58.825 58.100 0.020 0.000 1.344 12 Y CB -1.508 36.990 38.460 0.063 0.000 1.002 12 Y HN 0.197 nan 8.280 nan 0.000 0.537 13 E N 0.896 120.837 120.200 -0.431 0.000 2.474 13 E HA 0.032 4.382 4.350 -0.000 0.000 0.194 13 E C 0.714 177.231 176.600 -0.139 0.000 1.041 13 E CA 0.561 56.805 56.400 -0.259 0.000 0.874 13 E CB 0.186 29.725 29.700 -0.267 0.000 0.914 13 E HN 0.585 nan 8.360 nan 0.000 0.498 14 T N -0.227 114.210 114.554 -0.194 0.000 2.862 14 T HA 0.325 4.675 4.350 -0.000 0.000 0.276 14 T C -0.136 174.479 174.700 -0.142 0.000 0.974 14 T CA -0.947 61.060 62.100 -0.155 0.000 0.966 14 T CB 1.568 70.286 68.868 -0.250 0.000 1.072 14 T HN -0.063 nan 8.240 nan 0.000 0.538 15 D N -1.172 119.183 120.400 -0.075 0.000 2.714 15 D HA 0.563 5.203 4.640 -0.000 0.000 0.278 15 D C 1.152 177.426 176.300 -0.044 0.000 1.102 15 D CA -0.644 53.327 54.000 -0.049 0.000 1.108 15 D CB 0.533 41.355 40.800 0.038 0.000 1.444 15 D HN 0.597 nan 8.370 nan 0.000 0.568 16 A N -0.889 121.919 122.820 -0.019 0.000 2.186 16 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 16 A C 1.820 179.412 177.584 0.012 0.000 1.159 16 A CA 1.714 53.748 52.037 -0.005 0.000 0.680 16 A CB -0.937 18.066 19.000 0.004 0.000 0.787 16 A HN 0.611 nan 8.150 nan 0.000 0.467 17 Q N -1.367 118.448 119.800 0.025 0.000 2.432 17 Q HA 0.216 4.556 4.340 -0.000 0.000 0.205 17 Q C 1.153 177.191 176.000 0.064 0.000 0.945 17 Q CA 0.776 56.604 55.803 0.042 0.000 0.924 17 Q CB -0.140 28.625 28.738 0.044 0.000 1.016 17 Q HN 0.870 nan 8.270 nan 0.000 0.503 18 G N 1.074 109.904 108.800 0.051 0.000 2.141 18 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.242 18 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.242 18 G C 0.093 175.115 174.900 0.203 0.000 0.982 18 G CA 0.492 45.645 45.100 0.087 0.000 0.662 18 G HN 0.530 nan 8.290 nan 0.000 0.527 19 I N -2.921 117.731 120.570 0.136 0.000 3.108 19 I HA 0.847 5.017 4.170 -0.000 0.000 0.312 19 I C 0.341 176.492 176.117 0.056 0.000 1.095 19 I CA -1.741 59.633 61.300 0.124 0.000 1.000 19 I CB 1.929 39.969 38.000 0.066 0.000 1.229 19 I HN -0.119 nan 8.210 nan 0.000 0.454 20 V N 3.169 123.109 119.914 0.044 0.000 2.572 20 V HA 0.028 4.148 4.120 -0.000 0.000 0.291 20 V C 0.615 176.778 176.094 0.114 0.000 1.039 20 V CA 0.027 62.360 62.300 0.054 0.000 1.055 20 V CB -0.085 31.744 31.823 0.011 0.000 0.969 20 V HN 0.683 nan 8.190 nan 0.000 0.482 21 H N 4.860 123.907 119.070 -0.039 0.000 2.964 21 H HA -0.010 4.546 4.556 -0.000 0.000 0.328 21 H C 1.438 176.731 175.328 -0.057 0.000 1.030 21 H CA 0.507 56.490 56.048 -0.109 0.000 1.445 21 H CB 0.733 30.381 29.762 -0.190 0.000 1.449 21 H HN 0.963 nan 8.280 nan 0.000 0.581 22 H N 1.681 120.461 119.070 -0.483 0.000 2.460 22 H HA -0.184 4.372 4.556 -0.000 0.000 0.297 22 H C 1.949 177.311 175.328 0.055 0.000 1.103 22 H CA 1.486 57.310 56.048 -0.373 0.000 1.292 22 H CB -0.082 29.126 29.762 -0.923 0.000 1.376 22 H HN 0.470 nan 8.280 nan 0.000 0.531 23 S N 0.238 115.833 115.700 -0.176 0.000 2.423 23 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 23 S C 1.710 176.422 174.600 0.187 0.000 1.014 23 S CA 0.808 59.153 58.200 0.243 0.000 0.965 23 S CB -0.225 63.086 63.200 0.184 0.000 0.785 23 S HN 0.478 nan 8.310 nan 0.000 0.495 24 N N 0.692 119.385 118.700 -0.013 0.000 2.512 24 N HA 0.044 4.784 4.740 -0.000 0.000 0.183 24 N C 1.039 176.074 175.510 -0.791 0.000 1.073 24 N CA 0.781 53.613 53.050 -0.362 0.000 0.911 24 N CB -0.473 37.723 38.487 -0.486 0.000 0.964 24 N HN 0.608 nan 8.380 nan 0.000 0.447 25 Y N -0.122 119.738 120.300 -0.734 0.000 2.200 25 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 25 Y C 1.718 176.761 175.900 -1.428 0.000 1.137 25 Y CA 0.842 58.299 58.100 -1.071 0.000 1.163 25 Y CB -0.326 37.590 38.460 -0.907 0.000 0.988 25 Y HN -0.056 nan 8.280 nan 0.000 0.518 26 F N -0.245 119.482 119.950 -0.372 0.000 2.269 26 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 26 F C 2.196 177.894 175.800 -0.170 0.000 1.082 26 F CA 1.164 59.086 58.000 -0.129 0.000 1.360 26 F CB -0.520 38.518 39.000 0.064 0.000 1.041 26 F HN -0.084 nan 8.300 nan 0.000 0.512 27 R N -1.039 119.380 120.500 -0.134 0.000 2.073 27 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 27 R C 2.050 178.314 176.300 -0.060 0.000 1.120 27 R CA 1.322 57.370 56.100 -0.086 0.000 0.967 27 R CB -0.666 29.554 30.300 -0.133 0.000 0.862 27 R HN 0.242 nan 8.270 nan 0.000 0.436 28 Y N -0.027 120.126 120.300 -0.245 0.000 2.224 28 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 28 Y C 2.076 177.892 175.900 -0.141 0.000 1.146 28 Y CA 0.594 58.596 58.100 -0.164 0.000 1.182 28 Y CB -0.702 37.626 38.460 -0.220 0.000 0.983 28 Y HN -0.062 nan 8.280 nan 0.000 0.524 29 F N 0.212 120.151 119.950 -0.018 0.000 2.171 29 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 29 F C 2.440 178.182 175.800 -0.098 0.000 1.090 29 F CA 1.165 58.998 58.000 -0.279 0.000 1.293 29 F CB -1.140 37.419 39.000 -0.735 0.000 1.013 29 F HN 0.172 nan 8.300 nan 0.000 0.486 30 E N 0.512 120.804 120.200 0.153 0.000 2.106 30 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 30 E C 1.932 178.552 176.600 0.033 0.000 0.984 30 E CA 1.293 57.771 56.400 0.131 0.000 0.806 30 E CB -0.054 29.726 29.700 0.134 0.000 0.750 30 E HN 0.502 nan 8.360 nan 0.000 0.458 31 E N 0.234 120.417 120.200 -0.029 0.000 2.031 31 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 31 E C 2.103 178.398 176.600 -0.508 0.000 0.994 31 E CA 0.989 57.270 56.400 -0.198 0.000 0.800 31 E CB -0.173 29.448 29.700 -0.131 0.000 0.752 31 E HN 0.357 nan 8.360 nan 0.000 0.447 32 A N 1.600 124.061 122.820 -0.598 0.000 1.883 32 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 32 A C 2.112 179.650 177.584 -0.077 0.000 1.186 32 A CA 1.746 53.551 52.037 -0.387 0.000 0.624 32 A CB -0.568 18.483 19.000 0.085 0.000 0.822 32 A HN 0.102 nan 8.150 nan 0.000 0.444 33 R N -0.723 119.754 120.500 -0.039 0.000 2.083 33 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 33 R C 2.306 178.575 176.300 -0.051 0.000 1.137 33 R CA 1.690 57.741 56.100 -0.083 0.000 0.951 33 R CB -0.743 29.558 30.300 0.001 0.000 0.851 33 R HN 0.487 nan 8.270 nan 0.000 0.434 34 G N 0.168 108.939 108.800 -0.049 0.000 2.418 34 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 34 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 34 G C 1.248 176.106 174.900 -0.069 0.000 1.158 34 G CA 0.788 45.865 45.100 -0.038 0.000 0.771 34 G HN 0.315 nan 8.290 nan 0.000 0.545 35 E N -0.499 119.660 120.200 -0.069 0.000 2.285 35 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 35 E C 1.817 178.198 176.600 -0.365 0.000 0.997 35 E CA -0.013 56.372 56.400 -0.025 0.000 0.845 35 E CB -0.288 29.581 29.700 0.282 0.000 0.782 35 E HN 0.391 nan 8.360 nan 0.000 0.491 36 F N 0.292 119.792 119.950 -0.751 0.000 2.060 36 F HA -0.148 4.378 4.527 -0.000 0.000 0.295 36 F C 1.579 177.047 175.800 -0.553 0.000 1.120 36 F CA 1.043 58.358 58.000 -1.141 0.000 1.205 36 F CB -0.486 38.036 39.000 -0.797 0.000 0.986 36 F HN 0.015 nan 8.300 nan 0.000 0.470 37 L N 0.828 121.739 121.223 -0.520 0.000 2.127 37 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 37 L C 2.661 179.314 176.870 -0.361 0.000 1.089 37 L CA 1.610 56.167 54.840 -0.473 0.000 0.757 37 L CB -1.189 40.759 42.059 -0.185 0.000 0.899 37 L HN 0.179 nan 8.230 nan 0.000 0.434 38 R N -0.558 119.784 120.500 -0.263 0.000 2.081 38 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 38 R C 2.415 178.613 176.300 -0.171 0.000 1.131 38 R CA 1.680 57.683 56.100 -0.161 0.000 0.960 38 R CB -0.115 30.138 30.300 -0.079 0.000 0.856 38 R HN 0.540 nan 8.270 nan 0.000 0.436 39 S N -0.658 114.905 115.700 -0.228 0.000 2.489 39 S HA 0.058 4.528 4.470 -0.000 0.000 0.228 39 S C 0.974 175.450 174.600 -0.206 0.000 0.995 39 S CA 0.735 58.845 58.200 -0.150 0.000 0.934 39 S CB -0.057 63.113 63.200 -0.051 0.000 0.771 39 S HN 0.370 nan 8.310 nan 0.000 0.522 53 E N 0.301 120.538 120.200 0.062 0.000 2.218 53 E HA 0.732 5.082 4.350 -0.000 0.000 0.263 53 E C -1.688 174.975 176.600 0.106 0.000 0.879 53 E CA -0.630 55.814 56.400 0.074 0.000 0.762 53 E CB 1.970 31.706 29.700 0.060 0.000 1.166 53 E HN 0.390 nan 8.360 nan 0.000 0.415 54 V N 4.917 124.909 119.914 0.130 0.000 2.406 54 V HA 0.337 4.457 4.120 -0.000 0.000 0.272 54 V C -0.193 176.000 176.094 0.164 0.000 1.043 54 V CA -0.582 61.830 62.300 0.186 0.000 0.915 54 V CB 1.102 33.063 31.823 0.230 0.000 0.988 54 V HN 0.515 nan 8.190 nan 0.000 0.466 55 V N 5.831 125.835 119.914 0.151 0.000 2.628 55 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 55 V C -0.281 175.870 176.094 0.096 0.000 1.045 55 V CA -0.807 61.559 62.300 0.109 0.000 0.905 55 V CB 1.988 33.849 31.823 0.063 0.000 0.997 55 V HN 0.695 nan 8.190 nan 0.000 0.436 56 L N 4.197 125.459 121.223 0.065 0.000 2.260 56 L HA 0.388 4.728 4.340 -0.000 0.000 0.289 56 L C 0.688 177.502 176.870 -0.092 0.000 1.057 56 L CA 0.557 55.369 54.840 -0.047 0.000 0.811 56 L CB 0.552 42.610 42.059 -0.002 0.000 1.184 56 L HN 0.610 nan 8.230 nan 0.000 0.429 57 L N 3.749 124.877 121.223 -0.158 0.000 2.095 57 L HA 0.119 4.459 4.340 -0.000 0.000 0.204 57 L C 0.194 177.005 176.870 -0.099 0.000 1.080 57 L CA 0.608 55.382 54.840 -0.110 0.000 0.759 57 L CB -0.260 41.728 42.059 -0.117 0.000 0.914 57 L HN 0.898 nan 8.230 nan 0.000 0.439 58 N N -1.509 117.113 118.700 -0.129 0.000 2.961 58 N HA 0.613 5.353 4.740 -0.000 0.000 0.245 58 N C -1.273 174.209 175.510 -0.047 0.000 1.404 58 N CA -0.399 52.607 53.050 -0.073 0.000 0.880 58 N CB 1.646 40.107 38.487 -0.044 0.000 1.461 58 N HN -0.038 nan 8.380 nan 0.000 0.510 59 A N -0.307 122.531 122.820 0.029 0.000 2.549 59 A HA 0.713 5.033 4.320 -0.000 0.000 0.297 59 A C -2.213 175.543 177.584 0.288 0.000 1.061 59 A CA -0.642 51.489 52.037 0.156 0.000 0.690 59 A CB 1.135 20.209 19.000 0.123 0.000 1.287 59 A HN 0.857 nan 8.150 nan 0.000 0.402 60 Y N 0.289 120.736 120.300 0.244 0.000 2.504 60 Y HA 0.630 5.180 4.550 -0.000 0.000 0.344 60 Y C -0.981 175.043 175.900 0.207 0.000 1.023 60 Y CA -0.911 57.317 58.100 0.214 0.000 1.020 60 Y CB 1.978 40.490 38.460 0.086 0.000 1.282 60 Y HN 1.221 nan 8.280 nan 0.000 0.454 61 C N 6.223 125.078 119.300 -0.742 0.000 2.701 61 C HA 0.600 5.060 4.460 -0.000 0.000 0.336 61 C C -1.648 172.721 174.990 -1.034 0.000 1.123 61 C CA -0.324 58.215 59.018 -0.798 0.000 1.326 61 C CB 0.716 28.063 27.740 -0.655 0.000 1.833 61 C HN 0.941 nan 8.230 nan 0.000 0.473 62 E N 4.265 123.958 120.200 -0.846 0.000 2.176 62 E HA 0.534 4.884 4.350 -0.000 0.000 0.267 62 E C -1.825 174.471 176.600 -0.507 0.000 0.893 62 E CA -0.522 55.608 56.400 -0.451 0.000 0.761 62 E CB 1.134 30.758 29.700 -0.126 0.000 1.133 62 E HN 0.698 nan 8.360 nan 0.000 0.409 63 Y N 2.721 122.853 120.300 -0.279 0.000 2.331 63 Y HA 0.275 4.825 4.550 -0.000 0.000 0.338 63 Y C 0.954 176.743 175.900 -0.185 0.000 0.976 63 Y CA -0.967 56.959 58.100 -0.290 0.000 1.137 63 Y CB 1.374 39.599 38.460 -0.393 0.000 1.172 63 Y HN 0.434 nan 8.280 nan 0.000 0.478 64 K N 1.672 122.046 120.400 -0.043 0.000 2.108 64 K HA 0.207 4.526 4.320 -0.000 0.000 0.204 64 K C 0.089 176.671 176.600 -0.029 0.000 1.036 64 K CA 0.717 56.984 56.287 -0.034 0.000 0.965 64 K CB 0.193 32.664 32.500 -0.049 0.000 0.804 64 K HN 0.404 nan 8.250 nan 0.000 0.454 65 K N 1.336 121.709 120.400 -0.045 0.000 2.375 65 K HA 0.408 4.728 4.320 -0.000 0.000 0.249 65 K C -2.520 174.014 176.600 -0.110 0.000 0.942 65 K CA -2.198 54.052 56.287 -0.062 0.000 0.806 65 K CB 1.830 34.298 32.500 -0.054 0.000 1.227 65 K HN -0.017 nan 8.250 nan 0.000 0.430 66 P HA 0.309 nan 4.420 nan 0.000 0.274 66 P C -0.580 176.381 177.300 -0.566 0.000 1.246 66 P CA -0.444 62.470 63.100 -0.310 0.000 0.795 66 P CB 0.884 32.388 31.700 -0.326 0.000 1.006 67 L N 1.099 122.047 121.223 -0.459 0.000 2.346 67 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 67 L C -0.117 176.494 176.870 -0.431 0.000 1.006 67 L CA -0.795 53.761 54.840 -0.473 0.000 0.817 67 L CB 0.956 42.793 42.059 -0.371 0.000 1.272 67 L HN 0.256 nan 8.230 nan 0.000 0.421 68 F N 0.570 120.527 119.950 0.012 0.000 2.541 68 F HA 0.327 4.854 4.527 -0.000 0.000 0.331 68 F C 0.086 175.933 175.800 0.079 0.000 1.057 68 F CA -1.004 57.025 58.000 0.048 0.000 0.975 68 F CB 0.553 39.586 39.000 0.054 0.000 1.246 68 F HN 0.241 nan 8.300 nan 0.000 0.484 69 Y N 2.116 122.547 120.300 0.218 0.000 2.895 69 Y HA 0.051 4.601 4.550 -0.000 0.000 0.334 69 Y C 0.943 176.948 175.900 0.175 0.000 1.261 69 Y CA 0.621 58.814 58.100 0.156 0.000 1.560 69 Y CB -0.198 38.386 38.460 0.207 0.000 1.253 69 Y HN 0.745 nan 8.280 nan 0.000 0.582 70 D N 1.720 121.871 120.400 -0.415 0.000 2.911 70 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 70 D C -0.907 175.310 176.300 -0.138 0.000 1.041 70 D CA 1.449 55.173 54.000 -0.461 0.000 1.013 70 D CB -1.128 39.210 40.800 -0.769 0.000 1.093 70 D HN 0.696 nan 8.370 nan 0.000 0.431 71 D N -0.193 120.207 120.400 0.001 0.000 2.424 71 D HA 0.185 4.825 4.640 -0.000 0.000 0.244 71 D C 0.187 176.543 176.300 0.093 0.000 1.134 71 D CA 0.094 54.135 54.000 0.069 0.000 0.881 71 D CB 1.080 41.937 40.800 0.095 0.000 1.191 71 D HN -0.070 nan 8.370 nan 0.000 0.445 72 V N 4.545 124.489 119.914 0.050 0.000 2.364 72 V HA 0.338 4.458 4.120 -0.000 0.000 0.272 72 V C -0.074 176.057 176.094 0.061 0.000 1.036 72 V CA -0.373 61.914 62.300 -0.020 0.000 0.880 72 V CB -0.308 31.479 31.823 -0.060 0.000 0.991 72 V HN 0.362 nan 8.190 nan 0.000 0.460 73 F N 2.754 122.619 119.950 -0.141 0.000 2.654 73 F HA 0.892 5.419 4.527 -0.000 0.000 0.334 73 F C -0.331 175.414 175.800 -0.091 0.000 1.078 73 F CA -1.419 56.516 58.000 -0.108 0.000 0.986 73 F CB 1.549 40.458 39.000 -0.152 0.000 1.362 73 F HN 0.374 nan 8.300 nan 0.000 0.498 74 E N 0.591 120.877 120.200 0.143 0.000 2.293 74 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 74 E C -1.719 175.084 176.600 0.339 0.000 0.879 74 E CA -1.258 55.212 56.400 0.117 0.000 0.756 74 E CB 3.096 32.932 29.700 0.226 0.000 1.208 74 E HN 0.466 nan 8.360 nan 0.000 0.428 75 V N 2.422 122.568 119.914 0.387 0.000 2.357 75 V HA 0.207 4.327 4.120 -0.000 0.000 0.284 75 V C -0.584 175.843 176.094 0.555 0.000 1.018 75 V CA -0.622 61.972 62.300 0.490 0.000 0.841 75 V CB 0.896 33.063 31.823 0.574 0.000 0.991 75 V HN 0.641 nan 8.190 nan 0.000 0.437 76 H N 5.257 124.504 119.070 0.296 0.000 2.640 76 H HA 0.468 5.024 4.556 -0.000 0.000 0.297 76 H C -0.368 175.064 175.328 0.174 0.000 1.073 76 H CA -0.570 55.616 56.048 0.230 0.000 1.305 76 H CB 1.854 31.787 29.762 0.286 0.000 1.404 76 H HN 0.497 nan 8.280 nan 0.000 0.459 77 L N 4.375 125.733 121.223 0.225 0.000 2.309 77 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 77 L C -0.661 176.127 176.870 -0.138 0.000 1.036 77 L CA -0.520 54.303 54.840 -0.028 0.000 0.806 77 L CB 0.909 42.916 42.059 -0.087 0.000 1.220 77 L HN 0.613 nan 8.230 nan 0.000 0.429 78 N N 4.631 123.220 118.700 -0.185 0.000 2.235 78 N HA 0.312 5.052 4.740 -0.000 0.000 0.293 78 N C -1.599 173.920 175.510 0.016 0.000 1.083 78 N CA -0.628 52.371 53.050 -0.086 0.000 0.801 78 N CB 2.366 40.840 38.487 -0.021 0.000 1.559 78 N HN 0.696 nan 8.380 nan 0.000 0.472 79 L N 2.986 124.234 121.223 0.041 0.000 2.342 79 L HA 0.129 4.469 4.340 -0.000 0.000 0.285 79 L C 1.209 178.070 176.870 -0.015 0.000 1.095 79 L CA -0.025 54.840 54.840 0.041 0.000 0.843 79 L CB 0.772 42.873 42.059 0.070 0.000 1.201 79 L HN 0.699 nan 8.230 nan 0.000 0.445 80 E N 2.906 123.074 120.200 -0.054 0.000 2.170 80 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 80 E C -0.050 176.525 176.600 -0.041 0.000 0.981 80 E CA 0.672 57.046 56.400 -0.043 0.000 0.830 80 E CB 0.457 30.127 29.700 -0.051 0.000 0.775 80 E HN 0.576 nan 8.360 nan 0.000 0.470 81 E N -0.559 119.605 120.200 -0.060 0.000 2.381 81 E HA 0.228 4.577 4.350 -0.000 0.000 0.286 81 E C -1.912 174.677 176.600 -0.019 0.000 0.960 81 E CA -0.650 55.730 56.400 -0.035 0.000 0.793 81 E CB 1.017 30.697 29.700 -0.033 0.000 1.225 81 E HN 0.026 nan 8.360 nan 0.000 0.420 82 L N 3.573 124.798 121.223 0.003 0.000 2.366 82 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 82 L C -0.567 176.321 176.870 0.029 0.000 1.010 82 L CA -0.055 54.801 54.840 0.026 0.000 0.879 82 L CB 1.090 43.151 42.059 0.003 0.000 1.228 82 L HN 0.461 nan 8.230 nan 0.000 0.439 87 F N -0.647 119.273 119.950 -0.050 0.000 2.615 87 F HA 0.823 5.350 4.527 -0.000 0.000 0.312 87 F C -0.692 174.989 175.800 -0.199 0.000 1.119 87 F CA -0.866 57.040 58.000 -0.157 0.000 0.979 87 F CB 1.096 39.962 39.000 -0.224 0.000 1.266 87 F HN 0.391 nan 8.300 nan 0.000 0.444 88 T N 2.960 117.392 114.554 -0.203 0.000 2.885 88 T HA 0.690 5.040 4.350 -0.000 0.000 0.285 88 T C -1.267 173.227 174.700 -0.343 0.000 1.019 88 T CA -0.467 61.495 62.100 -0.229 0.000 1.010 88 T CB 1.334 70.130 68.868 -0.121 0.000 1.022 88 T HN 0.518 nan 8.240 nan 0.000 0.466 89 F N 1.430 121.369 119.950 -0.019 0.000 2.546 89 F HA 0.598 5.125 4.527 -0.000 0.000 0.320 89 F C 0.720 176.252 175.800 -0.447 0.000 1.076 89 F CA -0.945 56.893 58.000 -0.271 0.000 0.928 89 F CB 2.066 40.830 39.000 -0.393 0.000 1.189 89 F HN 0.578 nan 8.300 nan 0.000 0.465 90 S N 1.413 116.924 115.700 -0.314 0.000 2.568 90 S HA 0.784 5.254 4.470 -0.000 0.000 0.302 90 S C -1.558 172.737 174.600 -0.509 0.000 1.082 90 S CA -0.591 57.441 58.200 -0.281 0.000 1.009 90 S CB 1.485 64.625 63.200 -0.100 0.000 1.069 90 S HN 0.518 nan 8.310 nan 0.000 0.500 91 Y N 0.061 120.283 120.300 -0.131 0.000 2.553 91 Y HA 0.698 5.248 4.550 -0.000 0.000 0.347 91 Y C -0.388 175.426 175.900 -0.144 0.000 1.019 91 Y CA -1.150 56.853 58.100 -0.162 0.000 1.032 91 Y CB 1.878 40.051 38.460 -0.478 0.000 1.284 91 Y HN 0.644 nan 8.280 nan 0.000 0.466 92 I N 2.582 123.198 120.570 0.077 0.000 2.571 92 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 92 I C -1.352 174.619 176.117 -0.243 0.000 1.115 92 I CA -0.991 60.198 61.300 -0.185 0.000 1.045 92 I CB 2.070 39.870 38.000 -0.334 0.000 1.238 92 I HN 0.259 nan 8.210 nan 0.000 0.424 93 V N 6.400 126.161 119.914 -0.255 0.000 2.333 93 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 93 V C -0.499 175.411 176.094 -0.307 0.000 1.028 93 V CA -0.332 61.905 62.300 -0.105 0.000 0.851 93 V CB 0.646 32.500 31.823 0.051 0.000 1.000 93 V HN 0.346 nan 8.190 nan 0.000 0.456 94 F N 3.683 123.620 119.950 -0.022 0.000 2.443 94 F HA 0.591 5.118 4.527 -0.000 0.000 0.335 94 F C 0.325 176.142 175.800 0.027 0.000 1.104 94 F CA -0.721 57.245 58.000 -0.056 0.000 1.013 94 F CB 1.727 40.619 39.000 -0.180 0.000 1.136 94 F HN 0.325 nan 8.300 nan 0.000 0.470 95 K N 2.223 122.750 120.400 0.213 0.000 2.616 95 K HA 0.523 4.843 4.320 -0.000 0.000 0.241 95 K C -0.027 176.644 176.600 0.119 0.000 0.961 95 K CA 0.293 56.667 56.287 0.146 0.000 0.942 95 K CB 0.991 33.536 32.500 0.076 0.000 1.153 95 K HN 0.775 nan 8.250 nan 0.000 0.452 96 E N 3.267 123.524 120.200 0.094 0.000 2.358 96 E HA -0.189 4.161 4.350 -0.000 0.000 0.246 96 E C -0.021 176.612 176.600 0.054 0.000 1.127 96 E CA 1.152 57.586 56.400 0.057 0.000 0.726 96 E CB -2.822 26.911 29.700 0.055 0.000 1.272 96 E HN 1.022 nan 8.360 nan 0.000 0.390 97 D N -2.942 117.485 120.400 0.046 0.000 2.978 97 D HA -0.193 4.447 4.640 -0.000 0.000 0.205 97 D C 0.457 176.855 176.300 0.164 0.000 1.093 97 D CA 1.558 55.544 54.000 -0.024 0.000 1.006 97 D CB -1.339 39.418 40.800 -0.072 0.000 1.116 97 D HN 0.932 nan 8.370 nan 0.000 0.419 98 I N 1.098 121.809 120.570 0.234 0.000 2.307 98 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 98 I C 0.874 177.126 176.117 0.225 0.000 1.021 98 I CA -0.664 60.765 61.300 0.214 0.000 1.224 98 I CB 1.466 39.529 38.000 0.105 0.000 1.376 98 I HN -0.038 nan 8.210 nan 0.000 0.470 99 A N 6.421 129.341 122.820 0.168 0.000 2.496 99 A HA 0.191 4.511 4.320 -0.000 0.000 0.278 99 A C 1.178 178.670 177.584 -0.154 0.000 1.137 99 A CA -0.165 51.721 52.037 -0.252 0.000 0.805 99 A CB -0.050 18.768 19.000 -0.304 0.000 1.077 99 A HN 0.773 nan 8.150 nan 0.000 0.513 100 V N 0.070 119.890 119.914 -0.157 0.000 3.235 100 V HA 0.556 4.676 4.120 -0.000 0.000 0.259 100 V C 0.754 176.779 176.094 -0.116 0.000 1.133 100 V CA 0.920 63.161 62.300 -0.099 0.000 1.128 100 V CB -1.178 30.599 31.823 -0.075 0.000 0.757 100 V HN 1.661 nan 8.190 nan 0.000 0.469 101 A N -0.778 121.945 122.820 -0.162 0.000 2.594 101 A HA 0.836 5.156 4.320 -0.000 0.000 0.296 101 A C -0.637 176.832 177.584 -0.192 0.000 1.061 101 A CA -0.079 51.833 52.037 -0.209 0.000 0.689 101 A CB 1.106 19.953 19.000 -0.256 0.000 1.280 101 A HN 0.811 nan 8.150 nan 0.000 0.406 102 K N -0.010 120.266 120.400 -0.207 0.000 2.316 102 K HA 1.013 5.333 4.320 -0.000 0.000 0.251 102 K C -0.286 176.222 176.600 -0.154 0.000 0.934 102 K CA -0.109 56.098 56.287 -0.135 0.000 0.802 102 K CB 1.713 34.171 32.500 -0.070 0.000 1.171 102 K HN 2.603 nan 8.250 nan 0.000 0.426 103 A N 1.465 124.215 122.820 -0.117 0.000 2.588 103 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 103 A C -1.623 176.029 177.584 0.113 0.000 1.136 103 A CA -0.320 51.643 52.037 -0.124 0.000 0.681 103 A CB 1.380 19.991 19.000 -0.649 0.000 1.282 103 A HN 1.357 nan 8.150 nan 0.000 0.421 104 N N -0.335 118.495 118.700 0.217 0.000 2.446 104 N HA 0.587 5.327 4.740 -0.000 0.000 0.272 104 N C -1.399 174.288 175.510 0.295 0.000 1.127 104 N CA 0.120 53.319 53.050 0.249 0.000 0.896 104 N CB 2.025 40.592 38.487 0.133 0.000 1.658 104 N HN 1.044 nan 8.380 nan 0.000 0.483 105 T N -1.941 112.810 114.554 0.329 0.000 2.912 105 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 105 T C -0.796 173.858 174.700 -0.077 0.000 1.052 105 T CA -0.788 61.418 62.100 0.177 0.000 0.996 105 T CB 2.579 71.675 68.868 0.379 0.000 1.070 105 T HN 0.626 nan 8.240 nan 0.000 0.465 106 K N 1.608 121.803 120.400 -0.342 0.000 2.207 106 K HA 0.542 4.862 4.320 -0.000 0.000 0.255 106 K C -0.740 175.414 176.600 -0.744 0.000 0.941 106 K CA -0.774 55.276 56.287 -0.395 0.000 0.825 106 K CB 0.989 33.358 32.500 -0.218 0.000 1.119 106 K HN 0.812 nan 8.250 nan 0.000 0.430 107 H N -0.014 118.758 119.070 -0.496 0.000 2.906 107 H HA 0.579 5.135 4.556 -0.000 0.000 0.337 107 H C -0.634 174.409 175.328 -0.474 0.000 1.257 107 H CA -0.812 54.900 56.048 -0.559 0.000 1.192 107 H CB 1.844 31.035 29.762 -0.952 0.000 1.912 107 H HN 0.851 nan 8.280 nan 0.000 0.573 108 C N 0.037 119.287 119.300 -0.083 0.000 3.292 108 C HA 0.522 4.982 4.460 -0.000 0.000 0.338 108 C C -1.190 173.901 174.990 0.169 0.000 1.323 108 C CA -1.082 57.979 59.018 0.072 0.000 1.232 108 C CB 0.874 28.631 27.740 0.027 0.000 1.517 108 C HN 0.656 nan 8.230 nan 0.000 0.470 109 M N 2.547 122.252 119.600 0.176 0.000 2.180 109 M HA 0.589 5.069 4.480 -0.000 0.000 0.350 109 M C 0.204 176.558 176.300 0.091 0.000 1.125 109 M CA -0.136 55.252 55.300 0.147 0.000 1.031 109 M CB 0.807 33.488 32.600 0.135 0.000 1.623 109 M HN 1.106 nan 8.290 nan 0.000 0.451 110 V N 4.080 124.041 119.914 0.078 0.000 2.509 110 V HA 0.393 4.513 4.120 -0.000 0.000 0.284 110 V C 0.116 176.237 176.094 0.046 0.000 1.047 110 V CA -0.565 61.767 62.300 0.054 0.000 0.952 110 V CB 0.570 32.422 31.823 0.049 0.000 0.988 110 V HN 0.791 nan 8.190 nan 0.000 0.469 111 K N 5.316 125.738 120.400 0.036 0.000 2.432 111 K HA 0.566 4.886 4.320 -0.000 0.000 0.226 111 K C 0.546 177.161 176.600 0.024 0.000 1.057 111 K CA 0.528 56.833 56.287 0.030 0.000 1.034 111 K CB 0.217 32.733 32.500 0.027 0.000 1.561 111 K HN 1.439 nan 8.250 nan 0.000 0.492 112 N N 0.000 118.714 118.700 0.024 0.000 1.763 112 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 112 N CA 0.000 53.062 53.050 0.020 0.000 0.885 112 N CB 0.000 38.497 38.487 0.017 0.000 1.341 112 N HN 0.000 nan 8.380 nan 0.000 0.667