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 3ee3_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP ET 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.927 174.900 0.046 0.000 0.946 0 G CA 0.000 45.119 45.100 0.031 0.000 0.502 1 L N 1.133 122.383 121.223 0.045 0.000 2.499 1 L HA 0.283 4.622 4.340 -0.002 0.000 0.273 1 L C 0.613 177.524 176.870 0.068 0.000 1.195 1 L CA 0.333 55.210 54.840 0.062 0.000 0.882 1 L CB 0.746 42.836 42.059 0.051 0.000 1.133 1 L HN 0.451 nan 8.230 nan 0.000 0.483 2 Q N 3.620 123.475 119.800 0.092 0.000 2.445 2 Q HA 0.627 4.966 4.340 -0.002 0.000 0.281 2 Q C -1.051 175.004 176.000 0.093 0.000 1.101 2 Q CA -1.068 54.783 55.803 0.080 0.000 0.833 2 Q CB 2.663 31.443 28.738 0.071 0.000 1.416 2 Q HN 0.506 nan 8.270 nan 0.000 0.451 3 R N 0.134 120.678 120.500 0.072 0.000 2.803 3 R HA 0.702 5.041 4.340 -0.002 0.000 0.276 3 R C -0.826 175.513 176.300 0.066 0.000 0.978 3 R CA -0.669 55.474 56.100 0.072 0.000 0.939 3 R CB 2.208 32.536 30.300 0.048 0.000 1.179 3 R HN 0.576 nan 8.270 nan 0.000 0.472 4 T N 1.003 115.602 114.554 0.075 0.000 2.894 4 T HA 0.415 4.764 4.350 -0.002 0.000 0.309 4 T C -1.622 173.151 174.700 0.121 0.000 1.208 4 T CA -0.678 61.468 62.100 0.078 0.000 1.016 4 T CB 1.639 70.520 68.868 0.022 0.000 1.192 4 T HN 0.404 nan 8.240 nan 0.000 0.491 5 L N 4.364 125.682 121.223 0.158 0.000 2.275 5 L HA 0.794 5.133 4.340 -0.002 0.000 0.288 5 L C -0.989 176.015 176.870 0.224 0.000 1.046 5 L CA -0.272 54.694 54.840 0.211 0.000 0.805 5 L CB 0.996 43.231 42.059 0.293 0.000 1.193 5 L HN 0.463 nan 8.230 nan 0.000 0.426 6 V N 6.352 126.379 119.914 0.187 0.000 2.513 6 V HA 0.459 4.578 4.120 -0.002 0.000 0.299 6 V C -0.214 175.914 176.094 0.058 0.000 1.035 6 V CA -0.584 61.823 62.300 0.179 0.000 0.889 6 V CB 1.849 33.830 31.823 0.262 0.000 0.988 6 V HN 0.576 nan 8.190 nan 0.000 0.440 7 L N 5.374 126.621 121.223 0.041 0.000 2.313 7 L HA 0.575 4.914 4.340 -0.002 0.000 0.283 7 L C -0.580 176.295 176.870 0.008 0.000 1.013 7 L CA -0.689 54.083 54.840 -0.113 0.000 0.816 7 L CB 1.692 43.537 42.059 -0.357 0.000 1.236 7 L HN 0.371 nan 8.230 nan 0.000 0.419 8 I N 3.151 123.738 120.570 0.028 0.000 2.337 8 I HA 0.235 4.404 4.170 -0.002 0.000 0.291 8 I C 0.412 176.601 176.117 0.121 0.000 1.046 8 I CA -0.175 61.171 61.300 0.078 0.000 1.324 8 I CB 0.604 38.653 38.000 0.081 0.000 1.409 8 I HN 0.632 nan 8.210 nan 0.000 0.494 9 K N 7.577 128.041 120.400 0.106 0.000 2.090 9 K HA 0.319 4.638 4.320 -0.002 0.000 0.249 9 K C -1.563 175.131 176.600 0.157 0.000 0.995 9 K CA -1.424 54.897 56.287 0.056 0.000 0.914 9 K CB 0.691 33.252 32.500 0.101 0.000 1.057 9 K HN 0.181 nan 8.250 nan 0.000 0.462 10 P HA -0.208 nan 4.420 nan 0.000 0.219 10 P C 0.455 177.922 177.300 0.279 0.000 1.146 10 P CA 1.294 64.443 63.100 0.081 0.000 0.808 10 P CB 0.068 31.637 31.700 -0.218 0.000 0.779 11 D N -0.365 120.256 120.400 0.368 0.000 2.264 11 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 11 D C 1.683 178.103 176.300 0.199 0.000 0.966 11 D CA 1.232 55.425 54.000 0.322 0.000 0.864 11 D CB -0.908 40.087 40.800 0.325 0.000 0.933 11 D HN 0.126 nan 8.370 nan 0.000 0.499 12 A N 0.035 122.957 122.820 0.169 0.000 1.929 12 A HA 0.030 4.349 4.320 -0.002 0.000 0.216 12 A C 1.970 179.525 177.584 -0.049 0.000 1.176 12 A CA 0.567 52.614 52.037 0.018 0.000 0.628 12 A CB -0.872 18.081 19.000 -0.077 0.000 0.816 12 A HN 0.161 nan 8.150 nan 0.000 0.444 13 F N 0.056 120.052 119.950 0.076 0.000 2.084 13 F HA -0.111 4.420 4.527 0.006 0.000 0.296 13 F C 2.448 178.289 175.800 0.070 0.000 1.111 13 F CA 1.569 59.617 58.000 0.080 0.000 1.224 13 F CB -0.412 38.645 39.000 0.096 0.000 0.991 13 F HN 0.218 nan 8.300 nan 0.000 0.471 14 E N 0.674 121.031 120.200 0.262 0.000 2.097 14 E HA -0.221 4.128 4.350 -0.002 0.000 0.196 14 E C 1.961 178.627 176.600 0.109 0.000 1.000 14 E CA 1.343 57.842 56.400 0.165 0.000 0.804 14 E CB -0.106 29.687 29.700 0.154 0.000 0.740 14 E HN 0.396 nan 8.360 nan 0.000 0.454 15 R N -0.522 120.032 120.500 0.090 0.000 2.317 15 R HA 0.119 4.458 4.340 -0.002 0.000 0.208 15 R C 0.380 176.697 176.300 0.028 0.000 0.914 15 R CA 0.320 56.451 56.100 0.052 0.000 1.060 15 R CB 0.399 30.724 30.300 0.043 0.000 1.015 15 R HN -0.076 nan 8.270 nan 0.000 0.498 16 S N 0.542 116.257 115.700 0.024 0.000 3.749 16 S HA -0.119 4.350 4.470 -0.002 0.000 0.348 16 S C 0.307 174.882 174.600 -0.041 0.000 1.045 16 S CA 0.387 58.582 58.200 -0.008 0.000 1.051 16 S CB -1.184 62.022 63.200 0.010 0.000 0.898 16 S HN 0.396 nan 8.310 nan 0.000 0.472 17 L N -0.453 120.726 121.223 -0.072 0.000 2.959 17 L HA 0.184 4.523 4.340 -0.002 0.000 0.259 17 L C 1.736 178.539 176.870 -0.111 0.000 1.185 17 L CA -0.059 54.741 54.840 -0.067 0.000 0.998 17 L CB 0.360 42.398 42.059 -0.035 0.000 1.337 17 L HN 0.309 nan 8.230 nan 0.000 0.555 18 V N 0.545 120.340 119.914 -0.197 0.000 2.261 18 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 18 V C 2.716 178.739 176.094 -0.119 0.000 1.047 18 V CA 2.192 64.338 62.300 -0.255 0.000 1.015 18 V CB -0.628 30.912 31.823 -0.471 0.000 0.642 18 V HN 0.547 nan 8.190 nan 0.000 0.446 19 A N 0.046 122.815 122.820 -0.084 0.000 1.933 19 A HA -0.251 4.068 4.320 -0.002 0.000 0.218 19 A C 2.189 179.760 177.584 -0.021 0.000 1.175 19 A CA 2.009 54.025 52.037 -0.036 0.000 0.628 19 A CB -0.534 18.450 19.000 -0.027 0.000 0.814 19 A HN 0.606 nan 8.150 nan 0.000 0.444 20 E N 0.445 120.628 120.200 -0.029 0.000 2.049 20 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 20 E C 1.652 178.243 176.600 -0.015 0.000 1.007 20 E CA 1.914 58.302 56.400 -0.019 0.000 0.809 20 E CB -0.428 29.259 29.700 -0.021 0.000 0.749 20 E HN 0.633 nan 8.360 nan 0.000 0.450 21 I N -0.146 120.412 120.570 -0.021 0.000 2.163 21 I HA -0.264 3.905 4.170 -0.002 0.000 0.240 21 I C 2.629 178.749 176.117 0.005 0.000 1.081 21 I CA 1.335 62.628 61.300 -0.012 0.000 1.353 21 I CB -0.297 37.694 38.000 -0.015 0.000 1.054 21 I HN 0.197 nan 8.210 nan 0.000 0.407 22 M N 0.322 119.938 119.600 0.026 0.000 2.195 22 M HA -0.184 4.295 4.480 -0.002 0.000 0.260 22 M C 2.239 178.574 176.300 0.057 0.000 1.066 22 M CA 2.041 57.388 55.300 0.079 0.000 1.089 22 M CB -0.783 31.873 32.600 0.093 0.000 1.377 22 M HN 0.430 nan 8.290 nan 0.000 0.411 23 G N -0.399 108.417 108.800 0.027 0.000 2.430 23 G HA2 -0.133 3.826 3.960 -0.002 0.000 0.216 23 G HA3 -0.133 3.826 3.960 -0.002 0.000 0.216 23 G C 1.600 176.506 174.900 0.011 0.000 1.146 23 G CA 0.205 45.318 45.100 0.022 0.000 0.793 23 G HN 0.370 nan 8.290 nan 0.000 0.537 24 R N -0.249 120.251 120.500 -0.000 0.000 2.120 24 R HA 0.062 4.402 4.340 -0.002 0.000 0.234 24 R C 2.395 178.688 176.300 -0.011 0.000 1.123 24 R CA 0.972 57.068 56.100 -0.007 0.000 0.975 24 R CB -0.264 30.027 30.300 -0.015 0.000 0.866 24 R HN 0.401 nan 8.270 nan 0.000 0.446 25 I N -0.100 120.442 120.570 -0.047 0.000 2.480 25 I HA -0.152 4.017 4.170 -0.002 0.000 0.251 25 I C 2.426 178.543 176.117 -0.001 0.000 1.124 25 I CA 0.834 62.069 61.300 -0.108 0.000 1.444 25 I CB -0.170 37.567 38.000 -0.438 0.000 1.098 25 I HN 0.191 nan 8.210 nan 0.000 0.428 26 E N 1.665 121.879 120.200 0.024 0.000 2.077 26 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 26 E C 1.978 178.596 176.600 0.030 0.000 0.989 26 E CA 1.101 57.538 56.400 0.062 0.000 0.800 26 E CB 0.186 29.931 29.700 0.075 0.000 0.746 26 E HN 0.300 nan 8.360 nan 0.000 0.452 27 K N 0.354 120.765 120.400 0.018 0.000 2.283 27 K HA -0.118 4.201 4.320 -0.002 0.000 0.202 27 K C 1.760 178.352 176.600 -0.013 0.000 1.048 27 K CA 0.680 56.968 56.287 0.001 0.000 0.948 27 K CB -0.010 32.492 32.500 0.002 0.000 0.742 27 K HN 0.022 nan 8.250 nan 0.000 0.458 28 K N 0.910 121.314 120.400 0.007 0.000 2.417 28 K HA 0.007 4.326 4.320 -0.002 0.000 0.196 28 K C 0.050 176.512 176.600 -0.230 0.000 1.023 28 K CA 0.047 56.320 56.287 -0.022 0.000 1.122 28 K CB -0.048 32.531 32.500 0.130 0.000 0.850 28 K HN 0.155 nan 8.250 nan 0.000 0.521 29 N N -0.439 118.151 118.700 -0.184 0.000 2.882 29 N HA -0.171 4.568 4.740 -0.002 0.000 0.249 29 N C -1.074 174.212 175.510 -0.374 0.000 1.079 29 N CA -0.076 52.820 53.050 -0.257 0.000 0.800 29 N CB -0.923 37.397 38.487 -0.279 0.000 1.124 29 N HN 0.017 nan 8.380 nan 0.000 0.557 30 F N 1.468 121.397 119.950 -0.036 0.000 2.375 30 F HA 0.397 4.920 4.527 -0.007 0.000 0.333 30 F C 0.990 176.859 175.800 0.114 0.000 1.104 30 F CA 0.038 58.035 58.000 -0.004 0.000 1.149 30 F CB 0.792 39.705 39.000 -0.145 0.000 1.190 30 F HN -0.243 nan 8.300 nan 0.000 0.533 31 K N 3.709 124.328 120.400 0.365 0.000 2.221 31 K HA 0.469 4.788 4.320 -0.002 0.000 0.258 31 K C -0.609 176.164 176.600 0.288 0.000 0.944 31 K CA -0.582 55.865 56.287 0.267 0.000 0.823 31 K CB 2.308 34.887 32.500 0.132 0.000 1.113 31 K HN 0.551 nan 8.250 nan 0.000 0.431 32 I N 2.504 123.160 120.570 0.143 0.000 2.517 32 I HA -0.055 4.114 4.170 -0.002 0.000 0.285 32 I C 1.369 177.443 176.117 -0.072 0.000 1.106 32 I CA -0.117 61.129 61.300 -0.090 0.000 1.402 32 I CB 0.596 38.527 38.000 -0.116 0.000 1.399 32 I HN 0.291 nan 8.210 nan 0.000 0.535 33 V N 4.615 124.451 119.914 -0.129 0.000 2.788 33 V HA 0.043 4.162 4.120 -0.002 0.000 0.241 33 V C 0.718 176.702 176.094 -0.183 0.000 1.083 33 V CA 1.015 63.246 62.300 -0.115 0.000 1.103 33 V CB 0.644 32.414 31.823 -0.088 0.000 0.800 33 V HN 0.890 nan 8.190 nan 0.000 0.476 34 S N -0.477 115.033 115.700 -0.316 0.000 2.618 34 S HA 0.807 5.276 4.470 -0.002 0.000 0.277 34 S C -0.848 173.593 174.600 -0.264 0.000 1.138 34 S CA -0.604 57.384 58.200 -0.352 0.000 0.844 34 S CB 2.702 65.545 63.200 -0.595 0.000 1.127 34 S HN 0.202 nan 8.310 nan 0.000 0.474 35 M N 1.167 120.798 119.600 0.052 0.000 2.325 35 M HA 0.500 4.979 4.480 -0.002 0.000 0.285 35 M C -2.477 173.989 176.300 0.276 0.000 1.119 35 M CA -0.262 55.164 55.300 0.211 0.000 0.959 35 M CB 1.835 34.462 32.600 0.044 0.000 1.737 35 M HN 0.831 nan 8.290 nan 0.000 0.486 36 K N 3.479 124.023 120.400 0.241 0.000 2.378 36 K HA 0.503 4.822 4.320 -0.002 0.000 0.252 36 K C -1.703 174.828 176.600 -0.115 0.000 0.931 36 K CA -0.582 55.654 56.287 -0.084 0.000 0.794 36 K CB 2.704 34.956 32.500 -0.412 0.000 1.181 36 K HN 0.586 nan 8.250 nan 0.000 0.425 37 F N 2.486 122.249 119.950 -0.311 0.000 2.408 37 F HA 0.419 4.945 4.527 -0.002 0.000 0.344 37 F C -1.297 174.261 175.800 -0.404 0.000 1.112 37 F CA -0.449 57.426 58.000 -0.208 0.000 1.096 37 F CB 0.640 39.592 39.000 -0.080 0.000 1.129 37 F HN 0.457 nan 8.300 nan 0.000 0.486 38 W N 5.650 126.388 121.300 -0.937 0.000 2.393 38 W HA 0.331 4.989 4.660 -0.003 0.000 0.315 38 W C 0.981 176.805 176.519 -1.158 0.000 1.009 38 W CA -0.583 56.306 57.345 -0.761 0.000 1.313 38 W CB 1.246 30.473 29.460 -0.388 0.000 1.269 38 W HN 0.627 nan 8.180 nan 0.000 0.420 39 S N 1.405 116.676 115.700 -0.715 0.000 2.370 39 S HA -0.146 4.323 4.470 -0.002 0.000 0.226 39 S C 0.641 175.086 174.600 -0.258 0.000 1.033 39 S CA 1.014 58.971 58.200 -0.406 0.000 1.011 39 S CB 0.075 63.275 63.200 0.001 0.000 0.852 39 S HN 0.456 nan 8.310 nan 0.000 0.457 40 K N 0.702 121.021 120.400 -0.135 0.000 2.601 40 K HA 0.608 4.927 4.320 -0.002 0.000 0.249 40 K C -1.158 175.419 176.600 -0.039 0.000 0.966 40 K CA -0.455 55.768 56.287 -0.106 0.000 0.827 40 K CB 1.728 34.185 32.500 -0.073 0.000 1.178 40 K HN 0.292 nan 8.250 nan 0.000 0.437 41 A N 4.959 127.711 122.820 -0.113 0.000 2.440 41 A HA 0.364 4.683 4.320 -0.002 0.000 0.251 41 A C -2.293 175.186 177.584 -0.176 0.000 1.089 41 A CA -1.045 50.869 52.037 -0.205 0.000 0.779 41 A CB -0.307 18.471 19.000 -0.370 0.000 1.022 41 A HN 0.502 nan 8.150 nan 0.000 0.492 42 P HA 0.075 nan 4.420 nan 0.000 0.265 42 P C 0.823 178.013 177.300 -0.183 0.000 1.193 42 P CA -0.164 62.847 63.100 -0.148 0.000 0.765 42 P CB 0.471 32.087 31.700 -0.140 0.000 0.823 43 R N 3.691 124.114 120.500 -0.129 0.000 2.152 43 R HA -0.164 4.175 4.340 -0.002 0.000 0.232 43 R C 1.782 178.009 176.300 -0.122 0.000 1.117 43 R CA 1.525 57.553 56.100 -0.119 0.000 0.981 43 R CB -0.299 29.949 30.300 -0.086 0.000 0.870 43 R HN 0.597 nan 8.270 nan 0.000 0.451 44 N N 0.463 119.086 118.700 -0.129 0.000 2.270 44 N HA -0.168 4.571 4.740 -0.002 0.000 0.181 44 N C 1.662 177.053 175.510 -0.199 0.000 1.016 44 N CA 0.834 53.812 53.050 -0.121 0.000 0.870 44 N CB -0.188 38.239 38.487 -0.099 0.000 0.979 44 N HN 0.099 nan 8.380 nan 0.000 0.431 45 L N 1.617 122.638 121.223 -0.336 0.000 2.012 45 L HA -0.053 4.286 4.340 -0.002 0.000 0.210 45 L C 2.531 179.092 176.870 -0.514 0.000 1.073 45 L CA 1.038 55.508 54.840 -0.617 0.000 0.748 45 L CB -0.797 40.684 42.059 -0.963 0.000 0.891 45 L HN 0.164 nan 8.230 nan 0.000 0.431 46 I N -0.666 119.745 120.570 -0.265 0.000 2.179 46 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 46 I C 2.423 178.605 176.117 0.108 0.000 1.088 46 I CA 1.328 62.620 61.300 -0.014 0.000 1.357 46 I CB -1.055 36.938 38.000 -0.011 0.000 1.051 46 I HN 0.409 nan 8.210 nan 0.000 0.409 47 E N 0.330 120.559 120.200 0.049 0.000 2.072 47 E HA -0.219 4.130 4.350 -0.002 0.000 0.191 47 E C 2.232 178.954 176.600 0.204 0.000 0.985 47 E CA 0.849 57.368 56.400 0.198 0.000 0.801 47 E CB -0.048 29.752 29.700 0.166 0.000 0.750 47 E HN 0.510 nan 8.360 nan 0.000 0.452 48 Q N -0.177 119.641 119.800 0.030 0.000 2.014 48 Q HA -0.275 4.064 4.340 -0.002 0.000 0.207 48 Q C 2.180 178.173 176.000 -0.012 0.000 0.993 48 Q CA 1.999 57.782 55.803 -0.033 0.000 0.850 48 Q CB -0.352 28.287 28.738 -0.165 0.000 0.916 48 Q HN 0.430 nan 8.270 nan 0.000 0.417 49 H N -0.943 118.037 119.070 -0.151 0.000 2.353 49 H HA -0.180 4.375 4.556 -0.002 0.000 0.298 49 H C 0.641 175.884 175.328 -0.142 0.000 1.103 49 H CA 1.750 57.699 56.048 -0.165 0.000 1.293 49 H CB -0.000 29.683 29.762 -0.132 0.000 1.372 49 H HN 0.275 nan 8.280 nan 0.000 0.501 50 Y N 0.782 121.238 120.300 0.260 0.000 2.625 50 Y HA 0.085 4.634 4.550 -0.003 0.000 0.285 50 Y C 1.800 177.926 175.900 0.376 0.000 1.168 50 Y CA -0.317 57.992 58.100 0.348 0.000 1.250 50 Y CB 0.298 38.989 38.460 0.386 0.000 1.130 50 Y HN 0.333 nan 8.280 nan 0.000 0.526 51 K N 0.128 120.701 120.400 0.289 0.000 2.152 51 K HA -0.232 4.087 4.320 -0.002 0.000 0.206 51 K C 0.748 177.365 176.600 0.030 0.000 1.048 51 K CA 2.057 58.417 56.287 0.121 0.000 0.933 51 K CB -0.259 32.263 32.500 0.037 0.000 0.721 51 K HN 0.424 nan 8.250 nan 0.000 0.447 52 E N 0.239 120.485 120.200 0.077 0.000 2.472 52 E HA -0.093 4.256 4.350 -0.002 0.000 0.200 52 E C 0.993 177.509 176.600 -0.139 0.000 1.046 52 E CA 0.473 56.849 56.400 -0.039 0.000 0.871 52 E CB -0.027 29.643 29.700 -0.050 0.000 0.806 52 E HN 0.511 nan 8.360 nan 0.000 0.533 53 H N -0.679 118.418 119.070 0.045 0.000 2.672 53 H HA 0.127 4.682 4.556 -0.001 0.000 0.277 53 H C 1.838 176.975 175.328 -0.318 0.000 1.074 53 H CA 0.553 56.623 56.048 0.035 0.000 1.173 53 H CB 0.734 30.701 29.762 0.342 0.000 1.558 53 H HN 0.159 nan 8.280 nan 0.000 0.539 54 S N 0.590 115.953 115.700 -0.562 0.000 2.442 54 S HA -0.111 4.358 4.470 -0.002 0.000 0.236 54 S C 1.351 175.537 174.600 -0.691 0.000 1.007 54 S CA 0.960 58.421 58.200 -1.232 0.000 0.965 54 S CB 0.100 62.811 63.200 -0.815 0.000 0.773 54 S HN 0.265 nan 8.310 nan 0.000 0.504 55 E N 0.805 120.781 120.200 -0.373 0.000 2.474 55 E HA 0.227 4.576 4.350 -0.002 0.000 0.195 55 E C 0.122 176.608 176.600 -0.190 0.000 1.039 55 E CA 0.096 56.359 56.400 -0.229 0.000 0.881 55 E CB -0.058 29.544 29.700 -0.163 0.000 0.970 55 E HN 0.586 nan 8.360 nan 0.000 0.486 56 Q N 0.436 120.081 119.800 -0.259 0.000 2.312 56 Q HA 0.150 4.489 4.340 -0.002 0.000 0.236 56 Q C 1.408 177.227 176.000 -0.301 0.000 0.965 56 Q CA 0.000 55.592 55.803 -0.353 0.000 0.894 56 Q CB 1.225 29.498 28.738 -0.775 0.000 1.225 56 Q HN 0.091 nan 8.270 nan 0.000 0.478 57 S N 0.351 115.934 115.700 -0.195 0.000 2.423 57 S HA -0.184 4.285 4.470 -0.002 0.000 0.231 57 S C 1.488 176.086 174.600 -0.002 0.000 1.014 57 S CA 1.466 59.637 58.200 -0.048 0.000 0.965 57 S CB -0.488 62.733 63.200 0.035 0.000 0.785 57 S HN 0.686 nan 8.310 nan 0.000 0.495 58 Y N -0.885 119.470 120.300 0.092 0.000 2.466 58 Y HA 0.429 4.978 4.550 -0.001 0.000 0.272 58 Y C 1.667 177.606 175.900 0.066 0.000 1.169 58 Y CA -1.221 56.912 58.100 0.056 0.000 1.285 58 Y CB -0.904 37.570 38.460 0.023 0.000 1.078 58 Y HN 0.193 nan 8.280 nan 0.000 0.523 59 F N 2.274 122.089 119.950 -0.225 0.000 2.065 59 F HA -0.312 4.214 4.527 -0.002 0.000 0.298 59 F C 1.949 177.742 175.800 -0.013 0.000 1.112 59 F CA 2.210 60.142 58.000 -0.113 0.000 1.212 59 F CB -0.271 38.647 39.000 -0.136 0.000 0.975 59 F HN 0.063 nan 8.300 nan 0.000 0.476 60 N N 0.715 119.346 118.700 -0.116 0.000 2.058 60 N HA -0.184 4.555 4.740 -0.002 0.000 0.191 60 N C 1.481 176.908 175.510 -0.139 0.000 1.037 60 N CA 1.698 54.639 53.050 -0.182 0.000 0.848 60 N CB -0.795 37.684 38.487 -0.014 0.000 1.021 60 N HN 0.375 nan 8.380 nan 0.000 0.422 61 D N 0.679 121.054 120.400 -0.041 0.000 2.123 61 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 61 D C 1.582 177.883 176.300 0.002 0.000 0.992 61 D CA 0.706 54.703 54.000 -0.004 0.000 0.833 61 D CB -0.519 40.300 40.800 0.031 0.000 0.954 61 D HN 0.402 nan 8.370 nan 0.000 0.455 62 N N 0.282 118.972 118.700 -0.017 0.000 2.188 62 N HA -0.127 4.612 4.740 -0.002 0.000 0.184 62 N C 1.753 177.218 175.510 -0.073 0.000 1.018 62 N CA 0.907 53.950 53.050 -0.012 0.000 0.858 62 N CB 0.024 38.459 38.487 -0.087 0.000 0.989 62 N HN 0.129 nan 8.380 nan 0.000 0.426 63 C N 1.025 120.189 119.300 -0.227 0.000 2.425 63 C HA -0.057 4.402 4.460 -0.002 0.000 0.277 63 C C 2.169 177.083 174.990 -0.127 0.000 1.280 63 C CA 0.310 59.195 59.018 -0.222 0.000 1.744 63 C CB -0.995 26.521 27.740 -0.374 0.000 1.989 63 C HN 0.509 nan 8.230 nan 0.000 0.491 64 D N 0.185 120.536 120.400 -0.082 0.000 2.097 64 D HA -0.145 4.494 4.640 -0.002 0.000 0.195 64 D C 1.761 178.081 176.300 0.033 0.000 0.989 64 D CA 1.122 55.105 54.000 -0.028 0.000 0.827 64 D CB -0.673 40.121 40.800 -0.010 0.000 0.966 64 D HN 0.595 nan 8.370 nan 0.000 0.456 65 F N 1.104 121.010 119.950 -0.073 0.000 2.091 65 F HA -0.245 4.279 4.527 -0.004 0.000 0.299 65 F C 2.128 177.899 175.800 -0.048 0.000 1.103 65 F CA 1.226 59.194 58.000 -0.054 0.000 1.228 65 F CB -0.030 38.937 39.000 -0.055 0.000 0.984 65 F HN -0.182 nan 8.300 nan 0.000 0.477 66 M N -0.294 119.073 119.600 -0.388 0.000 2.549 66 M HA -0.058 4.421 4.480 -0.002 0.000 0.260 66 M C 1.701 177.803 176.300 -0.330 0.000 1.076 66 M CA 0.649 55.652 55.300 -0.494 0.000 1.090 66 M CB -0.636 31.821 32.600 -0.238 0.000 1.418 66 M HN 0.212 nan 8.290 nan 0.000 0.486 67 V N -0.073 119.705 119.914 -0.226 0.000 3.578 67 V HA 0.005 4.124 4.120 -0.002 0.000 0.290 67 V C 1.947 177.961 176.094 -0.133 0.000 1.376 67 V CA 0.916 63.117 62.300 -0.165 0.000 1.083 67 V CB 0.100 31.850 31.823 -0.122 0.000 0.911 67 V HN 0.520 nan 8.190 nan 0.000 0.433 68 S N -0.510 115.113 115.700 -0.128 0.000 2.561 68 S HA 0.311 4.780 4.470 -0.002 0.000 0.225 68 S C 0.858 175.418 174.600 -0.067 0.000 0.977 68 S CA 0.683 58.850 58.200 -0.055 0.000 0.926 68 S CB 0.210 63.435 63.200 0.042 0.000 0.769 68 S HN 0.690 nan 8.310 nan 0.000 0.533 69 G N 0.297 109.014 108.800 -0.140 0.000 2.619 69 G HA2 0.569 4.528 3.960 -0.002 0.000 0.305 69 G HA3 0.569 4.528 3.960 -0.002 0.000 0.305 69 G C -3.564 171.163 174.900 -0.287 0.000 1.330 69 G CA -1.266 43.744 45.100 -0.151 0.000 0.789 69 G HN 0.099 nan 8.290 nan 0.000 0.487 70 P HA 0.498 nan 4.420 nan 0.000 0.272 70 P C -0.414 176.455 177.300 -0.718 0.000 1.230 70 P CA -0.166 62.445 63.100 -0.816 0.000 0.788 70 P CB 0.871 31.782 31.700 -1.316 0.000 0.949 71 I N -2.047 118.202 120.570 -0.535 0.000 2.865 71 I HA 0.631 4.800 4.170 -0.002 0.000 0.302 71 I C -1.301 174.831 176.117 0.024 0.000 1.140 71 I CA -1.140 60.077 61.300 -0.139 0.000 1.021 71 I CB 2.219 40.082 38.000 -0.228 0.000 1.233 71 I HN 0.080 nan 8.210 nan 0.000 0.427 72 I N 3.592 124.297 120.570 0.224 0.000 2.406 72 I HA 0.410 4.579 4.170 -0.002 0.000 0.290 72 I C -0.216 175.930 176.117 0.048 0.000 0.999 72 I CA -0.485 60.956 61.300 0.236 0.000 1.124 72 I CB 2.231 40.435 38.000 0.339 0.000 1.289 72 I HN 0.794 nan 8.210 nan 0.000 0.441 73 S N 7.116 122.847 115.700 0.052 0.000 2.462 73 S HA 0.812 5.281 4.470 -0.002 0.000 0.294 73 S C -0.667 174.047 174.600 0.189 0.000 1.144 73 S CA -0.632 57.525 58.200 -0.073 0.000 1.088 73 S CB 1.270 64.270 63.200 -0.333 0.000 1.009 73 S HN 0.449 nan 8.310 nan 0.000 0.484 74 I N 2.189 122.823 120.570 0.107 0.000 2.533 74 I HA 0.362 4.531 4.170 -0.002 0.000 0.290 74 I C -1.014 175.038 176.117 -0.108 0.000 1.056 74 I CA -1.187 60.081 61.300 -0.053 0.000 1.057 74 I CB 2.385 40.170 38.000 -0.358 0.000 1.240 74 I HN 0.398 nan 8.210 nan 0.000 0.423 75 V N 6.186 125.931 119.914 -0.281 0.000 2.364 75 V HA 0.302 4.421 4.120 -0.002 0.000 0.272 75 V C -0.704 175.235 176.094 -0.259 0.000 1.036 75 V CA -0.383 61.772 62.300 -0.242 0.000 0.880 75 V CB 0.397 32.019 31.823 -0.336 0.000 0.991 75 V HN 0.437 nan 8.190 nan 0.000 0.460 76 Y N 2.923 123.210 120.300 -0.021 0.000 2.361 76 Y HA 0.533 5.082 4.550 -0.002 0.000 0.332 76 Y C 0.418 176.346 175.900 0.045 0.000 1.101 76 Y CA -0.411 57.697 58.100 0.014 0.000 1.137 76 Y CB 1.758 40.204 38.460 -0.023 0.000 1.207 76 Y HN 0.601 nan 8.280 nan 0.000 0.463 77 E N 1.563 121.943 120.200 0.299 0.000 2.222 77 E HA 0.723 5.072 4.350 -0.002 0.000 0.267 77 E C -0.611 176.198 176.600 0.348 0.000 0.884 77 E CA -0.590 55.953 56.400 0.238 0.000 0.764 77 E CB 1.717 31.497 29.700 0.133 0.000 1.169 77 E HN 0.871 nan 8.360 nan 0.000 0.413 78 G N 1.292 110.289 108.800 0.328 0.000 2.313 78 G HA2 0.091 4.050 3.960 -0.002 0.000 0.296 78 G HA3 0.091 4.050 3.960 -0.002 0.000 0.296 78 G C -1.125 173.922 174.900 0.245 0.000 1.356 78 G CA -0.821 44.430 45.100 0.252 0.000 0.833 78 G HN 0.385 nan 8.290 nan 0.000 0.552 79 T N 1.136 115.756 114.554 0.110 0.000 2.799 79 T HA 0.393 4.742 4.350 -0.002 0.000 0.296 79 T C 0.586 175.401 174.700 0.192 0.000 0.947 79 T CA 1.600 63.760 62.100 0.100 0.000 1.141 79 T CB 0.781 69.660 68.868 0.017 0.000 0.891 79 T HN 1.077 nan 8.240 nan 0.000 0.533 80 D N 1.758 122.249 120.400 0.152 0.000 2.981 80 D HA -0.247 4.392 4.640 -0.002 0.000 0.223 80 D C 1.304 177.698 176.300 0.158 0.000 1.151 80 D CA 0.888 54.967 54.000 0.132 0.000 0.827 80 D CB -1.137 39.728 40.800 0.108 0.000 1.101 80 D HN 0.672 nan 8.370 nan 0.000 0.426 81 A N 0.024 122.966 122.820 0.202 0.000 1.915 81 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 81 A C 2.440 179.926 177.584 -0.163 0.000 1.198 81 A CA 1.944 53.981 52.037 -0.000 0.000 0.647 81 A CB -0.663 18.371 19.000 0.056 0.000 0.825 81 A HN 0.573 nan 8.150 nan 0.000 0.456 82 I N -0.755 119.786 120.570 -0.048 0.000 2.099 82 I HA -0.257 3.912 4.170 -0.002 0.000 0.239 82 I C 2.900 178.976 176.117 -0.067 0.000 1.066 82 I CA 1.888 63.156 61.300 -0.052 0.000 1.324 82 I CB -0.401 37.596 38.000 -0.005 0.000 1.037 82 I HN 0.490 nan 8.210 nan 0.000 0.401 83 S N 0.460 116.142 115.700 -0.030 0.000 2.406 83 S HA -0.114 4.355 4.470 -0.002 0.000 0.228 83 S C 2.071 176.651 174.600 -0.033 0.000 1.020 83 S CA 0.899 59.086 58.200 -0.021 0.000 0.965 83 S CB -0.062 63.142 63.200 0.006 0.000 0.798 83 S HN 0.240 nan 8.310 nan 0.000 0.488 84 K N 0.947 121.330 120.400 -0.029 0.000 2.025 84 K HA 0.063 4.382 4.320 -0.002 0.000 0.207 84 K C 2.092 178.615 176.600 -0.128 0.000 1.049 84 K CA 1.380 57.662 56.287 -0.007 0.000 0.933 84 K CB -0.554 32.060 32.500 0.191 0.000 0.714 84 K HN 0.481 nan 8.250 nan 0.000 0.438 85 I N 0.840 121.217 120.570 -0.321 0.000 2.286 85 I HA -0.243 3.926 4.170 -0.002 0.000 0.248 85 I C 2.651 178.660 176.117 -0.181 0.000 1.115 85 I CA 0.854 61.949 61.300 -0.341 0.000 1.392 85 I CB -0.246 37.461 38.000 -0.488 0.000 1.065 85 I HN 0.137 nan 8.210 nan 0.000 0.418 86 R N 0.780 121.198 120.500 -0.138 0.000 2.103 86 R HA -0.157 4.182 4.340 -0.002 0.000 0.242 86 R C 2.389 178.651 176.300 -0.063 0.000 1.142 86 R CA 1.391 57.436 56.100 -0.091 0.000 0.960 86 R CB -0.345 29.915 30.300 -0.067 0.000 0.858 86 R HN 0.322 nan 8.270 nan 0.000 0.439 87 R N 0.289 120.759 120.500 -0.051 0.000 2.092 87 R HA -0.079 4.260 4.340 -0.002 0.000 0.231 87 R C 2.226 178.507 176.300 -0.031 0.000 1.119 87 R CA 0.661 56.744 56.100 -0.028 0.000 0.970 87 R CB -0.643 29.650 30.300 -0.011 0.000 0.864 87 R HN 0.136 nan 8.270 nan 0.000 0.440 88 L N 1.584 122.778 121.223 -0.048 0.000 2.056 88 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 88 L C 2.676 179.519 176.870 -0.045 0.000 1.078 88 L CA 1.654 56.467 54.840 -0.045 0.000 0.749 88 L CB -0.692 41.324 42.059 -0.071 0.000 0.901 88 L HN 0.216 nan 8.230 nan 0.000 0.433 89 Q N -0.500 119.265 119.800 -0.058 0.000 2.061 89 Q HA -0.078 4.261 4.340 -0.002 0.000 0.204 89 Q C 1.413 177.398 176.000 -0.025 0.000 0.984 89 Q CA 1.355 57.133 55.803 -0.042 0.000 0.846 89 Q CB -0.259 28.447 28.738 -0.053 0.000 0.902 89 Q HN 0.537 nan 8.270 nan 0.000 0.421 90 G N 1.393 110.178 108.800 -0.025 0.000 2.594 90 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.297 90 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.297 90 G C -0.207 174.687 174.900 -0.009 0.000 1.273 90 G CA 0.481 45.573 45.100 -0.014 0.000 0.974 90 G HN 0.856 nan 8.290 nan 0.000 0.552 91 N N -1.664 117.032 118.700 -0.006 0.000 2.825 91 N HA 0.515 5.254 4.740 -0.002 0.000 0.253 91 N C 0.945 176.451 175.510 -0.007 0.000 1.426 91 N CA -0.219 52.828 53.050 -0.005 0.000 0.851 91 N CB 0.400 38.884 38.487 -0.004 0.000 1.470 91 N HN 1.378 nan 8.380 nan 0.000 0.517 92 I N -2.337 118.227 120.570 -0.010 0.000 3.001 92 I HA 0.116 4.285 4.170 -0.002 0.000 0.268 92 I C 0.451 176.561 176.117 -0.010 0.000 1.267 92 I CA 0.824 62.117 61.300 -0.012 0.000 1.472 92 I CB -0.312 37.677 38.000 -0.018 0.000 1.089 92 I HN 0.378 nan 8.210 nan 0.000 0.468 93 L N 0.789 122.007 121.223 -0.009 0.000 2.592 93 L HA 0.201 4.540 4.340 -0.002 0.000 0.227 93 L C 0.132 176.999 176.870 -0.005 0.000 1.127 93 L CA 0.216 55.052 54.840 -0.007 0.000 0.884 93 L CB -0.083 41.973 42.059 -0.006 0.000 1.065 93 L HN 0.177 nan 8.230 nan 0.000 0.457 94 T N 1.043 115.594 114.554 -0.005 0.000 3.053 94 T HA 0.322 4.671 4.350 -0.002 0.000 0.363 94 T C -2.458 172.240 174.700 -0.005 0.000 1.239 94 T CA -1.352 60.745 62.100 -0.004 0.000 1.071 94 T CB 1.221 70.087 68.868 -0.004 0.000 1.089 94 T HN -0.198 nan 8.240 nan 0.000 0.527 95 P HA 0.307 nan 4.420 nan 0.000 0.266 95 P C 1.175 178.473 177.300 -0.004 0.000 1.195 95 P CA 0.875 63.973 63.100 -0.004 0.000 0.768 95 P CB 0.504 32.202 31.700 -0.003 0.000 0.838 96 G N 0.925 109.723 108.800 -0.004 0.000 2.254 96 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.225 96 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.225 96 G C 0.353 175.250 174.900 -0.005 0.000 1.003 96 G CA 0.259 45.357 45.100 -0.003 0.000 0.622 96 G HN 0.848 nan 8.290 nan 0.000 0.507 97 T N -0.812 113.738 114.554 -0.006 0.000 2.927 97 T HA 0.725 5.074 4.350 -0.002 0.000 0.281 97 T C 1.775 176.469 174.700 -0.009 0.000 0.998 97 T CA -0.118 61.977 62.100 -0.009 0.000 1.019 97 T CB 1.632 70.493 68.868 -0.010 0.000 1.061 97 T HN 0.279 nan 8.240 nan 0.000 0.518 98 I N 0.604 121.167 120.570 -0.012 0.000 2.091 98 I HA -0.228 3.941 4.170 -0.002 0.000 0.239 98 I C 3.126 179.240 176.117 -0.005 0.000 1.061 98 I CA 1.621 62.915 61.300 -0.010 0.000 1.317 98 I CB -0.399 37.594 38.000 -0.012 0.000 1.031 98 I HN 0.686 nan 8.210 nan 0.000 0.401 99 R N 0.526 121.024 120.500 -0.004 0.000 2.096 99 R HA -0.098 4.241 4.340 -0.002 0.000 0.235 99 R C 2.424 178.721 176.300 -0.005 0.000 1.127 99 R CA 1.369 57.468 56.100 -0.002 0.000 0.968 99 R CB -0.678 29.622 30.300 -0.001 0.000 0.861 99 R HN 0.508 nan 8.270 nan 0.000 0.440 100 G N 0.753 109.549 108.800 -0.006 0.000 2.422 100 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.218 100 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.218 100 G C 0.756 175.652 174.900 -0.006 0.000 1.140 100 G CA 0.873 45.969 45.100 -0.006 0.000 0.775 100 G HN 0.222 nan 8.290 nan 0.000 0.545 101 D N -0.206 120.191 120.400 -0.006 0.000 2.271 101 D HA 0.101 4.740 4.640 -0.002 0.000 0.206 101 D C 2.242 178.540 176.300 -0.005 0.000 0.967 101 D CA 0.503 54.500 54.000 -0.005 0.000 0.867 101 D CB 0.281 41.078 40.800 -0.005 0.000 0.960 101 D HN 0.375 nan 8.370 nan 0.000 0.509 102 L N -0.974 120.246 121.223 -0.004 0.000 2.993 102 L HA 0.444 4.783 4.340 -0.002 0.000 0.264 102 L C 0.600 177.469 176.870 -0.002 0.000 1.154 102 L CA -0.193 54.645 54.840 -0.002 0.000 0.972 102 L CB 0.682 42.741 42.059 -0.001 0.000 1.373 102 L HN -0.176 nan 8.230 nan 0.000 0.564 103 A N 0.251 123.069 122.820 -0.004 0.000 2.354 103 A HA 0.701 5.020 4.320 -0.002 0.000 0.321 103 A C -0.318 177.256 177.584 -0.017 0.000 1.125 103 A CA -0.222 51.810 52.037 -0.008 0.000 0.799 103 A CB 1.217 20.214 19.000 -0.004 0.000 1.293 103 A HN 0.094 nan 8.150 nan 0.000 0.452 104 N N -0.078 118.606 118.700 -0.027 0.000 2.527 104 N HA 0.199 4.938 4.740 -0.002 0.000 0.279 104 N C -1.639 173.843 175.510 -0.046 0.000 1.571 104 N CA -0.035 52.996 53.050 -0.031 0.000 0.858 104 N CB 0.449 38.921 38.487 -0.025 0.000 1.422 104 N HN 0.734 nan 8.380 nan 0.000 0.491 105 D N -0.827 119.537 120.400 -0.060 0.000 2.596 105 D HA 0.331 4.970 4.640 -0.002 0.000 0.234 105 D C 0.386 176.628 176.300 -0.096 0.000 1.181 105 D CA -0.607 53.340 54.000 -0.088 0.000 0.856 105 D CB 1.538 42.263 40.800 -0.124 0.000 1.498 105 D HN -0.016 nan 8.370 nan 0.000 0.446 106 I N 1.625 122.127 120.570 -0.113 0.000 2.716 106 I HA 0.061 4.230 4.170 -0.002 0.000 0.259 106 I C 1.803 177.819 176.117 -0.169 0.000 1.172 106 I CA 0.619 61.843 61.300 -0.126 0.000 1.478 106 I CB 0.177 38.103 38.000 -0.123 0.000 1.104 106 I HN 0.389 nan 8.210 nan 0.000 0.439 107 R N 0.877 121.253 120.500 -0.205 0.000 2.102 107 R HA 0.076 4.415 4.340 -0.002 0.000 0.208 107 R C 0.375 176.485 176.300 -0.316 0.000 1.131 107 R CA 0.229 56.172 56.100 -0.263 0.000 1.054 107 R CB 0.207 30.317 30.300 -0.317 0.000 0.954 107 R HN 0.184 nan 8.270 nan 0.000 0.465 108 E N 2.174 122.127 120.200 -0.411 0.000 1.932 108 E HA 0.039 4.388 4.350 -0.002 0.000 0.259 108 E C -0.918 175.624 176.600 -0.097 0.000 1.099 108 E CA -0.217 55.934 56.400 -0.414 0.000 0.970 108 E CB 0.547 29.952 29.700 -0.493 0.000 1.143 108 E HN 0.408 nan 8.360 nan 0.000 0.441 109 N N 3.571 122.285 118.700 0.024 0.000 2.433 109 N HA 0.120 4.859 4.740 -0.002 0.000 0.270 109 N C 0.566 176.131 175.510 0.091 0.000 1.354 109 N CA -0.363 52.712 53.050 0.042 0.000 0.889 109 N CB 0.051 38.549 38.487 0.018 0.000 1.285 109 N HN 0.443 nan 8.380 nan 0.000 0.503 110 L N -1.905 119.403 121.223 0.141 0.000 3.737 110 L HA -0.285 4.054 4.340 -0.002 0.000 0.370 110 L C 0.031 176.967 176.870 0.110 0.000 0.709 110 L CA 1.815 56.725 54.840 0.118 0.000 2.983 110 L CB -1.080 41.016 42.059 0.061 0.000 0.704 110 L HN 0.474 nan 8.230 nan 0.000 0.728 111 I N -1.198 119.436 120.570 0.107 0.000 2.692 111 I HA 0.446 4.615 4.170 -0.002 0.000 0.293 111 I C -0.569 175.630 176.117 0.137 0.000 1.200 111 I CA -0.647 60.711 61.300 0.097 0.000 1.036 111 I CB 1.893 39.922 38.000 0.049 0.000 1.258 111 I HN 0.164 nan 8.210 nan 0.000 0.421 112 H N 6.423 125.532 119.070 0.064 0.000 2.457 112 H HA 0.852 5.407 4.556 -0.002 0.000 0.335 112 H C -1.177 174.192 175.328 0.068 0.000 1.115 112 H CA -0.195 55.908 56.048 0.092 0.000 1.219 112 H CB 1.702 31.526 29.762 0.103 0.000 1.471 112 H HN 0.733 nan 8.280 nan 0.000 0.491 113 A N 3.482 125.971 122.820 -0.552 0.000 2.393 113 A HA 0.464 4.783 4.320 -0.002 0.000 0.306 113 A C -0.508 176.769 177.584 -0.511 0.000 1.050 113 A CA -0.833 50.983 52.037 -0.369 0.000 0.724 113 A CB 1.180 20.076 19.000 -0.174 0.000 1.248 113 A HN 0.782 nan 8.150 nan 0.000 0.424 114 S N 1.434 117.059 115.700 -0.125 0.000 2.558 114 S HA 0.102 4.571 4.470 -0.002 0.000 0.293 114 S C 0.641 175.221 174.600 -0.034 0.000 1.292 114 S CA 0.714 58.924 58.200 0.018 0.000 1.063 114 S CB 0.416 63.676 63.200 0.100 0.000 0.831 114 S HN 0.802 nan 8.310 nan 0.000 0.499 115 D N -0.018 120.382 120.400 0.000 0.000 2.369 115 D HA 0.093 4.732 4.640 -0.002 0.000 0.211 115 D C 0.417 176.727 176.300 0.016 0.000 1.077 115 D CA -0.085 53.915 54.000 0.001 0.000 0.842 115 D CB 0.047 40.858 40.800 0.018 0.000 0.947 115 D HN 0.428 nan 8.370 nan 0.000 0.509 116 S N -1.615 114.100 115.700 0.026 0.000 2.615 116 S HA 0.288 4.757 4.470 -0.002 0.000 0.269 116 S C 0.507 175.126 174.600 0.032 0.000 1.161 116 S CA -0.774 57.442 58.200 0.026 0.000 0.817 116 S CB 1.643 64.859 63.200 0.027 0.000 1.131 116 S HN -0.133 nan 8.310 nan 0.000 0.467 117 E N 0.519 120.737 120.200 0.029 0.000 2.077 117 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 117 E C 0.722 177.344 176.600 0.036 0.000 0.989 117 E CA 1.548 57.968 56.400 0.033 0.000 0.800 117 E CB -0.157 29.560 29.700 0.029 0.000 0.746 117 E HN 0.608 nan 8.360 nan 0.000 0.452 118 D N 0.324 120.743 120.400 0.031 0.000 2.084 118 D HA -0.123 4.516 4.640 -0.002 0.000 0.196 118 D C 2.277 178.598 176.300 0.035 0.000 0.985 118 D CA 1.642 55.660 54.000 0.029 0.000 0.826 118 D CB -0.321 40.491 40.800 0.021 0.000 0.978 118 D HN 0.119 nan 8.370 nan 0.000 0.456 119 S N 1.199 116.922 115.700 0.038 0.000 2.370 119 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 119 S C 2.230 176.872 174.600 0.071 0.000 1.033 119 S CA 1.522 59.749 58.200 0.046 0.000 1.011 119 S CB -0.444 62.788 63.200 0.054 0.000 0.852 119 S HN 0.247 nan 8.310 nan 0.000 0.457 120 A N 1.975 124.841 122.820 0.076 0.000 1.859 120 A HA -0.030 4.289 4.320 -0.002 0.000 0.217 120 A C 2.500 180.144 177.584 0.099 0.000 1.198 120 A CA 2.052 54.146 52.037 0.095 0.000 0.629 120 A CB -1.479 17.564 19.000 0.073 0.000 0.830 120 A HN 0.491 nan 8.150 nan 0.000 0.446 121 V N 0.527 120.486 119.914 0.074 0.000 2.252 121 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 121 V C 2.422 178.562 176.094 0.076 0.000 1.056 121 V CA 2.709 65.051 62.300 0.070 0.000 1.022 121 V CB -0.921 30.931 31.823 0.049 0.000 0.641 121 V HN 0.707 nan 8.190 nan 0.000 0.445 122 D N -0.230 120.206 120.400 0.059 0.000 2.078 122 D HA -0.181 4.458 4.640 -0.002 0.000 0.193 122 D C 2.200 178.543 176.300 0.072 0.000 0.990 122 D CA 1.762 55.789 54.000 0.045 0.000 0.827 122 D CB -0.180 40.628 40.800 0.014 0.000 0.975 122 D HN 0.567 nan 8.370 nan 0.000 0.451 123 E N -0.198 120.062 120.200 0.100 0.000 2.097 123 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 123 E C 2.391 179.210 176.600 0.365 0.000 1.000 123 E CA 0.888 57.417 56.400 0.215 0.000 0.804 123 E CB -0.151 29.691 29.700 0.236 0.000 0.740 123 E HN 0.430 nan 8.360 nan 0.000 0.454 124 I N 1.140 121.889 120.570 0.297 0.000 2.208 124 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 124 I C 2.656 178.976 176.117 0.338 0.000 1.097 124 I CA 1.411 62.924 61.300 0.356 0.000 1.363 124 I CB -0.451 37.681 38.000 0.220 0.000 1.051 124 I HN 0.163 nan 8.210 nan 0.000 0.413 125 S N 1.020 116.837 115.700 0.195 0.000 2.406 125 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 125 S C 1.964 176.598 174.600 0.058 0.000 1.020 125 S CA 0.642 58.919 58.200 0.127 0.000 0.965 125 S CB -0.721 62.522 63.200 0.071 0.000 0.798 125 S HN 0.405 nan 8.310 nan 0.000 0.488 126 I N -0.308 120.257 120.570 -0.008 0.000 2.127 126 I HA -0.147 4.022 4.170 -0.002 0.000 0.241 126 I C 2.228 178.144 176.117 -0.335 0.000 1.075 126 I CA 1.670 62.821 61.300 -0.248 0.000 1.334 126 I CB -0.374 37.367 38.000 -0.431 0.000 1.040 126 I HN 0.373 nan 8.210 nan 0.000 0.405 127 W N -0.734 120.556 121.300 -0.017 0.000 2.812 127 W HA 0.148 4.810 4.660 0.003 0.000 0.263 127 W C 0.467 176.731 176.519 -0.426 0.000 1.284 127 W CA -0.213 57.011 57.345 -0.201 0.000 1.430 127 W CB 0.100 29.417 29.460 -0.239 0.000 1.088 127 W HN -0.129 nan 8.180 nan 0.000 0.623 128 F N 1.167 121.290 119.950 0.289 0.000 2.564 128 F HA 0.306 4.831 4.527 -0.003 0.000 0.329 128 F C -1.624 174.246 175.800 0.116 0.000 1.458 128 F CA -2.104 56.013 58.000 0.195 0.000 1.117 128 F CB 0.536 39.637 39.000 0.168 0.000 1.383 128 F HN -0.268 nan 8.300 nan 0.000 0.571 129 P HA -0.143 nan 4.420 nan 0.000 0.223 129 P C 0.043 177.406 177.300 0.105 0.000 1.151 129 P CA 0.948 64.112 63.100 0.107 0.000 0.787 129 P CB 0.058 31.786 31.700 0.046 0.000 0.788 130 E N 0.644 120.920 120.200 0.127 0.000 3.259 130 E HA 0.227 4.576 4.350 -0.002 0.000 0.307 130 E C 0.252 176.916 176.600 0.106 0.000 1.375 130 E CA 0.225 56.688 56.400 0.105 0.000 1.472 130 E CB -1.242 28.524 29.700 0.110 0.000 1.174 130 E HN 0.055 nan 8.360 nan 0.000 0.473 131 T N 0.000 114.610 114.554 0.093 0.000 3.816 131 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 131 T CA 0.000 62.147 62.100 0.078 0.000 1.349 131 T CB 0.000 68.912 68.868 0.074 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658