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 3eic_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 0.000 174.930 174.900 0.050 0.000 0.946 0 G CA 0.000 45.120 45.100 0.034 0.000 0.502 1 L N 1.635 122.887 121.223 0.049 0.000 2.499 1 L HA 0.277 4.616 4.340 -0.002 0.000 0.273 1 L C 0.327 177.238 176.870 0.069 0.000 1.195 1 L CA 0.625 55.505 54.840 0.066 0.000 0.882 1 L CB 0.391 42.483 42.059 0.055 0.000 1.133 1 L HN 0.501 nan 8.230 nan 0.000 0.483 2 Q N 3.482 123.336 119.800 0.091 0.000 2.458 2 Q HA 0.573 4.911 4.340 -0.002 0.000 0.282 2 Q C -1.054 174.995 176.000 0.082 0.000 1.106 2 Q CA -1.060 54.787 55.803 0.074 0.000 0.814 2 Q CB 2.954 31.731 28.738 0.064 0.000 1.425 2 Q HN 0.506 nan 8.270 nan 0.000 0.437 3 R N 0.373 120.909 120.500 0.061 0.000 2.664 3 R HA 0.668 5.007 4.340 -0.002 0.000 0.286 3 R C -0.673 175.658 176.300 0.052 0.000 0.967 3 R CA -0.596 55.540 56.100 0.059 0.000 0.933 3 R CB 2.126 32.449 30.300 0.038 0.000 1.146 3 R HN 0.552 nan 8.270 nan 0.000 0.468 4 T N 1.097 115.687 114.554 0.059 0.000 2.883 4 T HA 0.455 4.803 4.350 -0.002 0.000 0.301 4 T C -1.550 173.217 174.700 0.112 0.000 1.158 4 T CA -0.673 61.465 62.100 0.063 0.000 1.007 4 T CB 1.606 70.473 68.868 -0.001 0.000 1.186 4 T HN 0.391 nan 8.240 nan 0.000 0.499 5 L N 4.040 125.354 121.223 0.151 0.000 2.282 5 L HA 0.826 5.165 4.340 -0.002 0.000 0.288 5 L C -1.140 175.862 176.870 0.221 0.000 1.033 5 L CA -0.318 54.650 54.840 0.212 0.000 0.807 5 L CB 1.219 43.463 42.059 0.308 0.000 1.209 5 L HN 0.445 nan 8.230 nan 0.000 0.423 6 V N 6.365 126.394 119.914 0.192 0.000 2.540 6 V HA 0.448 4.566 4.120 -0.002 0.000 0.302 6 V C -0.274 175.857 176.094 0.062 0.000 1.035 6 V CA -0.562 61.847 62.300 0.182 0.000 0.873 6 V CB 1.859 33.853 31.823 0.284 0.000 0.992 6 V HN 0.584 nan 8.190 nan 0.000 0.428 7 L N 5.572 126.820 121.223 0.042 0.000 2.296 7 L HA 0.557 4.896 4.340 -0.002 0.000 0.286 7 L C -0.566 176.307 176.870 0.005 0.000 1.023 7 L CA -0.693 54.069 54.840 -0.130 0.000 0.812 7 L CB 1.636 43.484 42.059 -0.352 0.000 1.223 7 L HN 0.386 nan 8.230 nan 0.000 0.421 8 I N 3.465 124.051 120.570 0.027 0.000 2.352 8 I HA 0.220 4.389 4.170 -0.002 0.000 0.290 8 I C 0.481 176.666 176.117 0.114 0.000 1.036 8 I CA -0.211 61.137 61.300 0.080 0.000 1.336 8 I CB 0.723 38.775 38.000 0.086 0.000 1.407 8 I HN 0.594 nan 8.210 nan 0.000 0.497 9 K N 7.529 127.992 120.400 0.105 0.000 2.090 9 K HA 0.293 4.611 4.320 -0.002 0.000 0.250 9 K C -1.553 175.139 176.600 0.154 0.000 1.004 9 K CA -1.380 54.944 56.287 0.062 0.000 0.919 9 K CB 0.593 33.171 32.500 0.129 0.000 1.045 9 K HN 0.189 nan 8.250 nan 0.000 0.471 10 P HA -0.220 nan 4.420 nan 0.000 0.219 10 P C 0.508 177.962 177.300 0.257 0.000 1.146 10 P CA 1.334 64.469 63.100 0.059 0.000 0.808 10 P CB 0.077 31.616 31.700 -0.268 0.000 0.779 11 D N -0.192 120.412 120.400 0.341 0.000 2.178 11 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 11 D C 1.737 178.151 176.300 0.191 0.000 0.980 11 D CA 1.458 55.645 54.000 0.312 0.000 0.842 11 D CB -1.041 39.956 40.800 0.328 0.000 0.948 11 D HN 0.124 nan 8.370 nan 0.000 0.472 12 A N -0.007 122.904 122.820 0.151 0.000 1.930 12 A HA -0.033 4.286 4.320 -0.002 0.000 0.217 12 A C 2.034 179.567 177.584 -0.085 0.000 1.175 12 A CA 0.823 52.856 52.037 -0.007 0.000 0.627 12 A CB -0.957 17.979 19.000 -0.106 0.000 0.815 12 A HN 0.197 nan 8.150 nan 0.000 0.443 13 F N -0.223 119.770 119.950 0.072 0.000 2.128 13 F HA -0.077 4.453 4.527 0.006 0.000 0.295 13 F C 2.458 178.299 175.800 0.068 0.000 1.100 13 F CA 1.554 59.600 58.000 0.078 0.000 1.260 13 F CB -0.334 38.720 39.000 0.089 0.000 1.009 13 F HN 0.231 nan 8.300 nan 0.000 0.476 14 E N 0.534 120.889 120.200 0.259 0.000 2.118 14 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 14 E C 1.871 178.535 176.600 0.107 0.000 0.992 14 E CA 1.159 57.658 56.400 0.164 0.000 0.804 14 E CB -0.061 29.729 29.700 0.150 0.000 0.741 14 E HN 0.379 nan 8.360 nan 0.000 0.458 15 R N -0.355 120.196 120.500 0.086 0.000 2.334 15 R HA 0.118 4.456 4.340 -0.002 0.000 0.220 15 R C 0.267 176.582 176.300 0.024 0.000 0.917 15 R CA 0.232 56.361 56.100 0.049 0.000 1.073 15 R CB 0.415 30.740 30.300 0.041 0.000 1.056 15 R HN -0.075 nan 8.270 nan 0.000 0.506 16 S N 0.637 116.348 115.700 0.019 0.000 3.706 16 S HA -0.129 4.340 4.470 -0.002 0.000 0.363 16 S C 0.332 174.907 174.600 -0.042 0.000 0.999 16 S CA 0.434 58.627 58.200 -0.012 0.000 1.143 16 S CB -1.183 62.022 63.200 0.009 0.000 0.902 16 S HN 0.402 nan 8.310 nan 0.000 0.476 17 L N -0.654 120.525 121.223 -0.074 0.000 2.959 17 L HA 0.187 4.525 4.340 -0.002 0.000 0.259 17 L C 1.760 178.562 176.870 -0.113 0.000 1.185 17 L CA -0.094 54.705 54.840 -0.069 0.000 0.998 17 L CB 0.347 42.383 42.059 -0.038 0.000 1.337 17 L HN 0.313 nan 8.230 nan 0.000 0.555 18 V N 0.644 120.436 119.914 -0.202 0.000 2.261 18 V HA -0.301 3.817 4.120 -0.002 0.000 0.246 18 V C 2.716 178.740 176.094 -0.117 0.000 1.047 18 V CA 2.262 64.406 62.300 -0.260 0.000 1.015 18 V CB -0.622 30.909 31.823 -0.486 0.000 0.642 18 V HN 0.554 nan 8.190 nan 0.000 0.446 19 A N -0.099 122.672 122.820 -0.082 0.000 1.930 19 A HA -0.224 4.094 4.320 -0.002 0.000 0.217 19 A C 2.176 179.748 177.584 -0.019 0.000 1.175 19 A CA 1.878 53.895 52.037 -0.033 0.000 0.627 19 A CB -0.495 18.491 19.000 -0.023 0.000 0.815 19 A HN 0.592 nan 8.150 nan 0.000 0.443 20 E N 0.598 120.781 120.200 -0.028 0.000 2.049 20 E HA -0.198 4.150 4.350 -0.002 0.000 0.198 20 E C 1.661 178.253 176.600 -0.014 0.000 1.007 20 E CA 1.941 58.330 56.400 -0.018 0.000 0.809 20 E CB -0.453 29.234 29.700 -0.021 0.000 0.749 20 E HN 0.626 nan 8.360 nan 0.000 0.450 21 I N -0.134 120.424 120.570 -0.020 0.000 2.179 21 I HA -0.290 3.878 4.170 -0.002 0.000 0.242 21 I C 2.646 178.767 176.117 0.007 0.000 1.088 21 I CA 1.421 62.715 61.300 -0.011 0.000 1.357 21 I CB -0.306 37.687 38.000 -0.013 0.000 1.051 21 I HN 0.219 nan 8.210 nan 0.000 0.409 22 M N 0.254 119.872 119.600 0.030 0.000 2.159 22 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 22 M C 2.335 178.673 176.300 0.063 0.000 1.063 22 M CA 1.953 57.306 55.300 0.088 0.000 1.110 22 M CB -0.782 31.883 32.600 0.107 0.000 1.374 22 M HN 0.398 nan 8.290 nan 0.000 0.411 23 G N 0.071 108.891 108.800 0.032 0.000 2.422 23 G HA2 -0.184 3.774 3.960 -0.002 0.000 0.218 23 G HA3 -0.184 3.774 3.960 -0.002 0.000 0.218 23 G C 1.639 176.547 174.900 0.013 0.000 1.146 23 G CA 0.491 45.605 45.100 0.024 0.000 0.769 23 G HN 0.394 nan 8.290 nan 0.000 0.547 24 R N -0.238 120.262 120.500 0.001 0.000 2.092 24 R HA 0.098 4.437 4.340 -0.002 0.000 0.231 24 R C 2.509 178.802 176.300 -0.011 0.000 1.119 24 R CA 0.929 57.025 56.100 -0.007 0.000 0.970 24 R CB -0.298 29.994 30.300 -0.013 0.000 0.864 24 R HN 0.399 nan 8.270 nan 0.000 0.440 25 I N 0.346 120.886 120.570 -0.049 0.000 2.353 25 I HA -0.200 3.969 4.170 -0.002 0.000 0.248 25 I C 2.478 178.596 176.117 0.002 0.000 1.119 25 I CA 1.091 62.324 61.300 -0.111 0.000 1.417 25 I CB -0.252 37.463 38.000 -0.475 0.000 1.078 25 I HN 0.210 nan 8.210 nan 0.000 0.421 26 E N 1.685 121.902 120.200 0.028 0.000 2.085 26 E HA -0.239 4.110 4.350 -0.002 0.000 0.194 26 E C 2.042 178.658 176.600 0.026 0.000 0.994 26 E CA 1.282 57.721 56.400 0.065 0.000 0.801 26 E CB 0.124 29.870 29.700 0.076 0.000 0.743 26 E HN 0.353 nan 8.360 nan 0.000 0.453 27 K N 0.162 120.570 120.400 0.013 0.000 2.362 27 K HA -0.098 4.220 4.320 -0.002 0.000 0.200 27 K C 1.832 178.417 176.600 -0.025 0.000 1.046 27 K CA 0.625 56.909 56.287 -0.005 0.000 0.952 27 K CB 0.036 32.535 32.500 -0.002 0.000 0.753 27 K HN -0.020 nan 8.250 nan 0.000 0.466 28 K N 0.839 121.232 120.400 -0.012 0.000 2.444 28 K HA -0.011 4.308 4.320 -0.002 0.000 0.193 28 K C 0.059 176.491 176.600 -0.280 0.000 1.024 28 K CA 0.142 56.391 56.287 -0.062 0.000 1.077 28 K CB -0.001 32.551 32.500 0.087 0.000 0.833 28 K HN 0.158 nan 8.250 nan 0.000 0.517 29 N N -0.708 117.867 118.700 -0.207 0.000 2.937 29 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 29 N C -1.110 174.183 175.510 -0.362 0.000 1.069 29 N CA -0.110 52.783 53.050 -0.262 0.000 0.822 29 N CB -0.968 37.345 38.487 -0.289 0.000 1.122 29 N HN 0.005 nan 8.380 nan 0.000 0.554 30 F N 1.587 121.522 119.950 -0.026 0.000 2.384 30 F HA 0.407 4.930 4.527 -0.007 0.000 0.338 30 F C 0.967 176.844 175.800 0.128 0.000 1.103 30 F CA -0.028 57.979 58.000 0.012 0.000 1.157 30 F CB 0.839 39.771 39.000 -0.114 0.000 1.167 30 F HN -0.251 nan 8.300 nan 0.000 0.529 31 K N 3.791 124.411 120.400 0.366 0.000 2.207 31 K HA 0.476 4.795 4.320 -0.002 0.000 0.255 31 K C -0.625 176.133 176.600 0.263 0.000 0.941 31 K CA -0.636 55.807 56.287 0.261 0.000 0.825 31 K CB 2.405 34.984 32.500 0.131 0.000 1.119 31 K HN 0.555 nan 8.250 nan 0.000 0.430 32 I N 2.546 123.186 120.570 0.117 0.000 2.452 32 I HA -0.065 4.104 4.170 -0.002 0.000 0.287 32 I C 1.429 177.494 176.117 -0.086 0.000 1.079 32 I CA -0.116 61.116 61.300 -0.114 0.000 1.387 32 I CB 0.643 38.561 38.000 -0.136 0.000 1.404 32 I HN 0.304 nan 8.210 nan 0.000 0.522 33 V N 4.275 124.105 119.914 -0.139 0.000 2.575 33 V HA 0.056 4.174 4.120 -0.002 0.000 0.242 33 V C 0.749 176.730 176.094 -0.189 0.000 1.045 33 V CA 1.081 63.306 62.300 -0.125 0.000 1.065 33 V CB 0.330 32.083 31.823 -0.116 0.000 0.717 33 V HN 0.738 nan 8.190 nan 0.000 0.467 34 S N -0.179 115.328 115.700 -0.322 0.000 2.546 34 S HA 0.780 5.249 4.470 -0.002 0.000 0.274 34 S C -0.818 173.617 174.600 -0.275 0.000 1.121 34 S CA -0.371 57.586 58.200 -0.404 0.000 0.887 34 S CB 2.521 65.117 63.200 -1.007 0.000 1.094 34 S HN 0.305 nan 8.310 nan 0.000 0.474 35 M N 2.424 122.058 119.600 0.057 0.000 2.365 35 M HA 0.504 4.983 4.480 -0.002 0.000 0.287 35 M C -2.380 174.109 176.300 0.315 0.000 1.154 35 M CA -0.344 55.090 55.300 0.223 0.000 0.941 35 M CB 1.610 34.245 32.600 0.057 0.000 1.704 35 M HN 0.569 nan 8.290 nan 0.000 0.479 36 K N 3.258 123.833 120.400 0.291 0.000 2.427 36 K HA 0.527 4.846 4.320 -0.002 0.000 0.252 36 K C -1.773 174.810 176.600 -0.028 0.000 0.931 36 K CA -0.564 55.712 56.287 -0.018 0.000 0.793 36 K CB 2.784 35.079 32.500 -0.342 0.000 1.211 36 K HN 0.566 nan 8.250 nan 0.000 0.426 37 F N 2.165 121.963 119.950 -0.253 0.000 2.420 37 F HA 0.482 5.008 4.527 -0.003 0.000 0.342 37 F C -1.373 174.224 175.800 -0.338 0.000 1.113 37 F CA -0.447 57.464 58.000 -0.149 0.000 1.059 37 F CB 0.710 39.678 39.000 -0.054 0.000 1.128 37 F HN 0.469 nan 8.300 nan 0.000 0.475 38 W N 5.536 126.306 121.300 -0.884 0.000 2.463 38 W HA 0.323 4.981 4.660 -0.004 0.000 0.316 38 W C 0.961 176.847 176.519 -1.056 0.000 1.004 38 W CA -0.579 56.359 57.345 -0.678 0.000 1.309 38 W CB 1.405 30.650 29.460 -0.358 0.000 1.288 38 W HN 0.632 nan 8.180 nan 0.000 0.423 39 S N 1.214 116.544 115.700 -0.616 0.000 2.370 39 S HA -0.151 4.318 4.470 -0.002 0.000 0.226 39 S C 0.629 175.074 174.600 -0.258 0.000 1.033 39 S CA 0.995 58.961 58.200 -0.390 0.000 1.011 39 S CB 0.107 63.302 63.200 -0.009 0.000 0.852 39 S HN 0.462 nan 8.310 nan 0.000 0.457 40 K N 0.688 121.011 120.400 -0.129 0.000 2.601 40 K HA 0.592 4.911 4.320 -0.002 0.000 0.249 40 K C -1.311 175.277 176.600 -0.019 0.000 0.966 40 K CA -0.479 55.749 56.287 -0.099 0.000 0.827 40 K CB 1.755 34.215 32.500 -0.068 0.000 1.178 40 K HN 0.258 nan 8.250 nan 0.000 0.437 41 A N 4.993 127.756 122.820 -0.094 0.000 2.440 41 A HA 0.378 4.697 4.320 -0.002 0.000 0.251 41 A C -2.308 175.178 177.584 -0.164 0.000 1.089 41 A CA -1.111 50.817 52.037 -0.182 0.000 0.779 41 A CB -0.271 18.527 19.000 -0.337 0.000 1.022 41 A HN 0.488 nan 8.150 nan 0.000 0.492 42 P HA 0.050 nan 4.420 nan 0.000 0.264 42 P C 0.856 178.049 177.300 -0.178 0.000 1.183 42 P CA -0.046 62.969 63.100 -0.141 0.000 0.763 42 P CB 0.454 32.072 31.700 -0.138 0.000 0.807 43 R N 3.940 124.368 120.500 -0.121 0.000 2.105 43 R HA -0.198 4.141 4.340 -0.002 0.000 0.239 43 R C 1.886 178.120 176.300 -0.109 0.000 1.135 43 R CA 1.768 57.803 56.100 -0.108 0.000 0.967 43 R CB -0.332 29.922 30.300 -0.076 0.000 0.861 43 R HN 0.585 nan 8.270 nan 0.000 0.442 44 N N 0.581 119.211 118.700 -0.117 0.000 2.166 44 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 44 N C 1.640 177.037 175.510 -0.188 0.000 1.019 44 N CA 1.100 54.083 53.050 -0.112 0.000 0.856 44 N CB -0.337 38.092 38.487 -0.097 0.000 0.993 44 N HN 0.143 nan 8.380 nan 0.000 0.426 45 L N 1.322 122.348 121.223 -0.329 0.000 2.017 45 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 45 L C 2.530 179.107 176.870 -0.489 0.000 1.073 45 L CA 0.974 55.449 54.840 -0.609 0.000 0.745 45 L CB -0.809 40.645 42.059 -1.008 0.000 0.894 45 L HN 0.140 nan 8.230 nan 0.000 0.432 46 I N -0.613 119.811 120.570 -0.242 0.000 2.226 46 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 46 I C 2.419 178.626 176.117 0.151 0.000 1.100 46 I CA 1.284 62.599 61.300 0.025 0.000 1.374 46 I CB -1.008 37.004 38.000 0.020 0.000 1.057 46 I HN 0.408 nan 8.210 nan 0.000 0.413 47 E N 0.319 120.570 120.200 0.085 0.000 2.072 47 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 47 E C 2.234 178.960 176.600 0.209 0.000 0.985 47 E CA 0.851 57.394 56.400 0.238 0.000 0.801 47 E CB -0.026 29.796 29.700 0.204 0.000 0.750 47 E HN 0.523 nan 8.360 nan 0.000 0.452 48 Q N -0.291 119.531 119.800 0.036 0.000 2.030 48 Q HA -0.259 4.079 4.340 -0.002 0.000 0.204 48 Q C 2.146 178.143 176.000 -0.006 0.000 0.986 48 Q CA 1.863 57.650 55.803 -0.026 0.000 0.843 48 Q CB -0.317 28.331 28.738 -0.151 0.000 0.904 48 Q HN 0.412 nan 8.270 nan 0.000 0.420 49 H N -0.799 118.193 119.070 -0.130 0.000 2.353 49 H HA -0.175 4.380 4.556 -0.002 0.000 0.298 49 H C 0.686 175.910 175.328 -0.172 0.000 1.103 49 H CA 1.727 57.678 56.048 -0.161 0.000 1.293 49 H CB 0.031 29.714 29.762 -0.133 0.000 1.372 49 H HN 0.270 nan 8.280 nan 0.000 0.501 50 Y N 0.884 121.357 120.300 0.288 0.000 2.571 50 Y HA 0.069 4.617 4.550 -0.003 0.000 0.275 50 Y C 1.923 178.062 175.900 0.397 0.000 1.179 50 Y CA -0.252 58.083 58.100 0.391 0.000 1.242 50 Y CB 0.265 38.975 38.460 0.418 0.000 1.126 50 Y HN 0.310 nan 8.280 nan 0.000 0.524 51 K N 0.437 121.011 120.400 0.291 0.000 2.113 51 K HA -0.262 4.057 4.320 -0.002 0.000 0.208 51 K C 0.799 177.405 176.600 0.011 0.000 1.047 51 K CA 2.179 58.528 56.287 0.104 0.000 0.928 51 K CB -0.344 32.172 32.500 0.026 0.000 0.716 51 K HN 0.445 nan 8.250 nan 0.000 0.446 52 E N 0.268 120.497 120.200 0.048 0.000 2.401 52 E HA -0.133 4.216 4.350 -0.002 0.000 0.199 52 E C 1.249 177.740 176.600 -0.182 0.000 1.023 52 E CA 0.697 57.047 56.400 -0.083 0.000 0.859 52 E CB -0.108 29.520 29.700 -0.119 0.000 0.780 52 E HN 0.566 nan 8.360 nan 0.000 0.523 53 H N -0.574 118.535 119.070 0.065 0.000 2.652 53 H HA 0.126 4.681 4.556 -0.002 0.000 0.274 53 H C 2.026 177.181 175.328 -0.289 0.000 1.021 53 H CA 0.703 56.785 56.048 0.057 0.000 1.187 53 H CB 0.614 30.604 29.762 0.380 0.000 1.505 53 H HN 0.157 nan 8.280 nan 0.000 0.530 54 S N 0.917 116.282 115.700 -0.558 0.000 2.440 54 S HA -0.155 4.314 4.470 -0.002 0.000 0.240 54 S C 1.402 175.588 174.600 -0.690 0.000 1.014 54 S CA 1.170 58.617 58.200 -1.255 0.000 0.980 54 S CB 0.025 62.740 63.200 -0.808 0.000 0.775 54 S HN 0.317 nan 8.310 nan 0.000 0.499 55 E N 0.658 120.641 120.200 -0.362 0.000 2.474 55 E HA 0.211 4.560 4.350 -0.002 0.000 0.195 55 E C 0.184 176.673 176.600 -0.184 0.000 1.039 55 E CA 0.095 56.364 56.400 -0.219 0.000 0.881 55 E CB -0.082 29.524 29.700 -0.156 0.000 0.970 55 E HN 0.593 nan 8.360 nan 0.000 0.486 56 Q N 0.566 120.216 119.800 -0.250 0.000 2.368 56 Q HA 0.130 4.469 4.340 -0.002 0.000 0.237 56 Q C 1.427 177.253 176.000 -0.290 0.000 0.987 56 Q CA 0.035 55.619 55.803 -0.365 0.000 0.896 56 Q CB 1.097 29.328 28.738 -0.844 0.000 1.241 56 Q HN 0.087 nan 8.270 nan 0.000 0.485 57 S N 0.390 115.963 115.700 -0.212 0.000 2.423 57 S HA -0.185 4.284 4.470 -0.002 0.000 0.231 57 S C 1.540 176.132 174.600 -0.013 0.000 1.014 57 S CA 1.468 59.632 58.200 -0.060 0.000 0.965 57 S CB -0.533 62.677 63.200 0.017 0.000 0.785 57 S HN 0.688 nan 8.310 nan 0.000 0.495 58 Y N -0.481 119.872 120.300 0.088 0.000 2.511 58 Y HA 0.399 4.949 4.550 -0.001 0.000 0.279 58 Y C 1.722 177.651 175.900 0.048 0.000 1.157 58 Y CA -1.102 57.025 58.100 0.045 0.000 1.300 58 Y CB -0.937 37.529 38.460 0.010 0.000 1.052 58 Y HN 0.207 nan 8.280 nan 0.000 0.529 59 F N 2.315 122.156 119.950 -0.181 0.000 2.043 59 F HA -0.288 4.238 4.527 -0.002 0.000 0.297 59 F C 1.961 177.758 175.800 -0.004 0.000 1.121 59 F CA 2.180 60.128 58.000 -0.086 0.000 1.199 59 F CB -0.314 38.616 39.000 -0.116 0.000 0.968 59 F HN 0.038 nan 8.300 nan 0.000 0.478 60 N N 0.689 119.284 118.700 -0.175 0.000 2.120 60 N HA -0.181 4.558 4.740 -0.002 0.000 0.188 60 N C 1.431 176.838 175.510 -0.172 0.000 1.024 60 N CA 1.666 54.571 53.050 -0.242 0.000 0.852 60 N CB -0.721 37.744 38.487 -0.037 0.000 1.003 60 N HN 0.390 nan 8.380 nan 0.000 0.424 61 D N 0.549 120.910 120.400 -0.065 0.000 2.144 61 D HA -0.127 4.512 4.640 -0.002 0.000 0.199 61 D C 1.603 177.895 176.300 -0.012 0.000 0.984 61 D CA 0.610 54.598 54.000 -0.020 0.000 0.834 61 D CB -0.454 40.356 40.800 0.017 0.000 0.955 61 D HN 0.390 nan 8.370 nan 0.000 0.465 62 N N 0.301 118.975 118.700 -0.042 0.000 2.142 62 N HA -0.121 4.617 4.740 -0.002 0.000 0.186 62 N C 1.721 177.180 175.510 -0.086 0.000 1.023 62 N CA 0.845 53.873 53.050 -0.037 0.000 0.852 62 N CB -0.000 38.408 38.487 -0.132 0.000 0.998 62 N HN 0.113 nan 8.380 nan 0.000 0.424 63 C N 1.094 120.244 119.300 -0.251 0.000 2.429 63 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 63 C C 2.226 177.135 174.990 -0.136 0.000 1.262 63 C CA 0.415 59.290 59.018 -0.239 0.000 1.733 63 C CB -1.035 26.460 27.740 -0.408 0.000 2.010 63 C HN 0.514 nan 8.230 nan 0.000 0.483 64 D N 0.080 120.424 120.400 -0.094 0.000 2.097 64 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 64 D C 1.763 178.071 176.300 0.012 0.000 0.989 64 D CA 1.182 55.158 54.000 -0.040 0.000 0.827 64 D CB -0.708 40.083 40.800 -0.016 0.000 0.966 64 D HN 0.581 nan 8.370 nan 0.000 0.456 65 F N 1.117 121.016 119.950 -0.085 0.000 2.065 65 F HA -0.271 4.253 4.527 -0.004 0.000 0.298 65 F C 2.172 177.937 175.800 -0.059 0.000 1.112 65 F CA 1.350 59.311 58.000 -0.066 0.000 1.212 65 F CB -0.060 38.898 39.000 -0.070 0.000 0.975 65 F HN -0.171 nan 8.300 nan 0.000 0.476 66 M N -0.273 119.076 119.600 -0.419 0.000 2.539 66 M HA -0.089 4.390 4.480 -0.002 0.000 0.261 66 M C 1.782 177.870 176.300 -0.352 0.000 1.069 66 M CA 0.726 55.725 55.300 -0.502 0.000 1.081 66 M CB -0.892 31.584 32.600 -0.206 0.000 1.412 66 M HN 0.218 nan 8.290 nan 0.000 0.482 67 V N -0.070 119.695 119.914 -0.247 0.000 3.578 67 V HA 0.006 4.125 4.120 -0.002 0.000 0.290 67 V C 1.917 177.920 176.094 -0.152 0.000 1.376 67 V CA 0.918 63.110 62.300 -0.179 0.000 1.083 67 V CB 0.013 31.760 31.823 -0.126 0.000 0.911 67 V HN 0.529 nan 8.190 nan 0.000 0.433 68 S N -0.581 115.022 115.700 -0.161 0.000 2.561 68 S HA 0.328 4.797 4.470 -0.002 0.000 0.225 68 S C 0.860 175.409 174.600 -0.086 0.000 0.977 68 S CA 0.636 58.788 58.200 -0.080 0.000 0.926 68 S CB 0.269 63.475 63.200 0.011 0.000 0.769 68 S HN 0.690 nan 8.310 nan 0.000 0.533 69 G N 0.334 109.039 108.800 -0.159 0.000 2.554 69 G HA2 0.560 4.519 3.960 -0.002 0.000 0.306 69 G HA3 0.560 4.519 3.960 -0.002 0.000 0.306 69 G C -3.568 171.151 174.900 -0.301 0.000 1.320 69 G CA -1.235 43.767 45.100 -0.164 0.000 0.800 69 G HN 0.086 nan 8.290 nan 0.000 0.481 70 P HA 0.491 nan 4.420 nan 0.000 0.272 70 P C -0.446 176.412 177.300 -0.736 0.000 1.230 70 P CA -0.137 62.459 63.100 -0.839 0.000 0.788 70 P CB 0.883 31.758 31.700 -1.376 0.000 0.949 71 I N -1.680 118.563 120.570 -0.545 0.000 2.934 71 I HA 0.635 4.804 4.170 -0.002 0.000 0.306 71 I C -1.335 174.788 176.117 0.009 0.000 1.110 71 I CA -0.935 60.266 61.300 -0.164 0.000 1.019 71 I CB 2.091 39.934 38.000 -0.262 0.000 1.227 71 I HN 0.095 nan 8.210 nan 0.000 0.434 72 I N 3.586 124.283 120.570 0.212 0.000 2.436 72 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 72 I C -0.397 175.755 176.117 0.058 0.000 1.010 72 I CA -0.546 60.902 61.300 0.246 0.000 1.098 72 I CB 2.186 40.397 38.000 0.350 0.000 1.266 72 I HN 0.805 nan 8.210 nan 0.000 0.434 73 S N 7.115 122.858 115.700 0.072 0.000 2.462 73 S HA 0.805 5.274 4.470 -0.002 0.000 0.294 73 S C -0.681 174.070 174.600 0.252 0.000 1.144 73 S CA -0.628 57.541 58.200 -0.052 0.000 1.088 73 S CB 1.296 64.301 63.200 -0.325 0.000 1.009 73 S HN 0.454 nan 8.310 nan 0.000 0.484 74 I N 2.308 122.963 120.570 0.142 0.000 2.582 74 I HA 0.375 4.544 4.170 -0.002 0.000 0.292 74 I C -0.966 175.084 176.117 -0.113 0.000 1.066 74 I CA -1.187 60.086 61.300 -0.046 0.000 1.053 74 I CB 2.373 40.150 38.000 -0.371 0.000 1.241 74 I HN 0.401 nan 8.210 nan 0.000 0.421 75 V N 6.170 125.892 119.914 -0.320 0.000 2.364 75 V HA 0.303 4.421 4.120 -0.002 0.000 0.272 75 V C -0.684 175.248 176.094 -0.271 0.000 1.036 75 V CA -0.398 61.747 62.300 -0.259 0.000 0.880 75 V CB 0.548 32.156 31.823 -0.359 0.000 0.991 75 V HN 0.439 nan 8.190 nan 0.000 0.460 76 Y N 2.983 123.262 120.300 -0.036 0.000 2.361 76 Y HA 0.536 5.084 4.550 -0.003 0.000 0.332 76 Y C 0.419 176.334 175.900 0.025 0.000 1.101 76 Y CA -0.368 57.729 58.100 -0.004 0.000 1.137 76 Y CB 1.755 40.187 38.460 -0.047 0.000 1.207 76 Y HN 0.614 nan 8.280 nan 0.000 0.463 77 E N 1.534 121.910 120.200 0.294 0.000 2.222 77 E HA 0.723 5.072 4.350 -0.002 0.000 0.267 77 E C -0.749 176.074 176.600 0.372 0.000 0.884 77 E CA -0.633 55.908 56.400 0.236 0.000 0.764 77 E CB 1.824 31.604 29.700 0.133 0.000 1.169 77 E HN 0.858 nan 8.360 nan 0.000 0.413 78 G N 1.246 110.267 108.800 0.368 0.000 2.322 78 G HA2 0.113 4.071 3.960 -0.002 0.000 0.295 78 G HA3 0.113 4.071 3.960 -0.002 0.000 0.295 78 G C -1.091 173.982 174.900 0.289 0.000 1.369 78 G CA -0.803 44.487 45.100 0.317 0.000 0.821 78 G HN 0.388 nan 8.290 nan 0.000 0.536 79 T N 1.188 115.825 114.554 0.138 0.000 2.829 79 T HA 0.350 4.699 4.350 -0.002 0.000 0.293 79 T C 0.631 175.460 174.700 0.215 0.000 0.970 79 T CA 1.761 63.931 62.100 0.117 0.000 1.168 79 T CB 0.585 69.469 68.868 0.025 0.000 0.911 79 T HN 1.076 nan 8.240 nan 0.000 0.535 80 D N 1.690 122.187 120.400 0.161 0.000 2.870 80 D HA -0.248 4.391 4.640 -0.002 0.000 0.228 80 D C 1.248 177.639 176.300 0.151 0.000 1.147 80 D CA 0.850 54.931 54.000 0.135 0.000 0.757 80 D CB -1.113 39.754 40.800 0.112 0.000 1.091 80 D HN 0.684 nan 8.370 nan 0.000 0.429 81 A N -0.106 122.816 122.820 0.170 0.000 1.927 81 A HA -0.217 4.101 4.320 -0.002 0.000 0.220 81 A C 2.439 179.892 177.584 -0.218 0.000 1.185 81 A CA 1.804 53.776 52.037 -0.109 0.000 0.639 81 A CB -0.568 18.406 19.000 -0.043 0.000 0.820 81 A HN 0.566 nan 8.150 nan 0.000 0.451 82 I N -0.862 119.662 120.570 -0.076 0.000 2.099 82 I HA -0.261 3.908 4.170 -0.002 0.000 0.239 82 I C 2.896 178.965 176.117 -0.080 0.000 1.066 82 I CA 1.842 63.100 61.300 -0.069 0.000 1.324 82 I CB -0.456 37.533 38.000 -0.017 0.000 1.037 82 I HN 0.458 nan 8.210 nan 0.000 0.401 83 S N 0.548 116.224 115.700 -0.039 0.000 2.368 83 S HA -0.147 4.322 4.470 -0.002 0.000 0.224 83 S C 2.097 176.675 174.600 -0.038 0.000 1.029 83 S CA 1.130 59.315 58.200 -0.026 0.000 0.988 83 S CB -0.092 63.110 63.200 0.003 0.000 0.838 83 S HN 0.243 nan 8.310 nan 0.000 0.462 84 K N 0.803 121.187 120.400 -0.027 0.000 2.057 84 K HA 0.037 4.356 4.320 -0.002 0.000 0.206 84 K C 2.100 178.631 176.600 -0.116 0.000 1.050 84 K CA 1.335 57.626 56.287 0.006 0.000 0.935 84 K CB -0.538 32.095 32.500 0.221 0.000 0.715 84 K HN 0.484 nan 8.250 nan 0.000 0.439 85 I N 0.841 121.213 120.570 -0.330 0.000 2.286 85 I HA -0.236 3.933 4.170 -0.002 0.000 0.248 85 I C 2.644 178.649 176.117 -0.187 0.000 1.115 85 I CA 0.821 61.911 61.300 -0.351 0.000 1.392 85 I CB -0.215 37.477 38.000 -0.515 0.000 1.065 85 I HN 0.131 nan 8.210 nan 0.000 0.418 86 R N 0.997 121.411 120.500 -0.142 0.000 2.091 86 R HA -0.144 4.195 4.340 -0.002 0.000 0.238 86 R C 2.362 178.624 176.300 -0.064 0.000 1.136 86 R CA 1.499 57.543 56.100 -0.094 0.000 0.959 86 R CB -0.334 29.925 30.300 -0.069 0.000 0.856 86 R HN 0.413 nan 8.270 nan 0.000 0.437 87 R N -0.085 120.385 120.500 -0.050 0.000 2.115 87 R HA -0.077 4.261 4.340 -0.002 0.000 0.226 87 R C 2.195 178.479 176.300 -0.027 0.000 1.100 87 R CA 0.639 56.723 56.100 -0.026 0.000 0.980 87 R CB -0.237 30.058 30.300 -0.009 0.000 0.875 87 R HN 0.059 nan 8.270 nan 0.000 0.445 88 L N 1.420 122.618 121.223 -0.042 0.000 2.056 88 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 88 L C 2.596 179.441 176.870 -0.043 0.000 1.078 88 L CA 1.685 56.501 54.840 -0.039 0.000 0.749 88 L CB -0.770 41.254 42.059 -0.059 0.000 0.901 88 L HN 0.183 nan 8.230 nan 0.000 0.433 89 Q N -0.487 119.278 119.800 -0.057 0.000 2.077 89 Q HA -0.104 4.235 4.340 -0.002 0.000 0.206 89 Q C 1.362 177.346 176.000 -0.026 0.000 0.989 89 Q CA 1.433 57.210 55.803 -0.043 0.000 0.853 89 Q CB -0.252 28.452 28.738 -0.057 0.000 0.907 89 Q HN 0.552 nan 8.270 nan 0.000 0.418 90 G N 1.180 109.965 108.800 -0.026 0.000 2.582 90 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.288 90 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.288 90 G C -0.236 174.658 174.900 -0.010 0.000 1.247 90 G CA 0.453 45.544 45.100 -0.015 0.000 0.972 90 G HN 0.833 nan 8.290 nan 0.000 0.557 91 N N -1.727 116.968 118.700 -0.008 0.000 2.853 91 N HA 0.542 5.281 4.740 -0.002 0.000 0.258 91 N C 0.928 176.432 175.510 -0.009 0.000 1.444 91 N CA -0.251 52.794 53.050 -0.008 0.000 0.837 91 N CB 0.458 38.942 38.487 -0.006 0.000 1.489 91 N HN 1.318 nan 8.380 nan 0.000 0.529 92 I N -2.394 118.168 120.570 -0.013 0.000 3.176 92 I HA 0.148 4.316 4.170 -0.002 0.000 0.275 92 I C 0.370 176.480 176.117 -0.012 0.000 1.298 92 I CA 0.699 61.990 61.300 -0.015 0.000 1.445 92 I CB -0.363 37.624 38.000 -0.022 0.000 1.075 92 I HN 0.365 nan 8.210 nan 0.000 0.482 93 L N 0.696 121.913 121.223 -0.010 0.000 2.585 93 L HA 0.215 4.554 4.340 -0.002 0.000 0.226 93 L C 0.181 177.047 176.870 -0.006 0.000 1.113 93 L CA 0.213 55.048 54.840 -0.008 0.000 0.876 93 L CB -0.066 41.989 42.059 -0.007 0.000 1.072 93 L HN 0.145 nan 8.230 nan 0.000 0.468 94 T N 1.120 115.670 114.554 -0.006 0.000 3.053 94 T HA 0.320 4.669 4.350 -0.002 0.000 0.363 94 T C -2.442 172.255 174.700 -0.005 0.000 1.239 94 T CA -1.363 60.734 62.100 -0.005 0.000 1.071 94 T CB 1.041 69.906 68.868 -0.005 0.000 1.089 94 T HN -0.198 nan 8.240 nan 0.000 0.527 95 P HA 0.248 nan 4.420 nan 0.000 0.266 95 P C 1.197 178.495 177.300 -0.004 0.000 1.193 95 P CA 1.022 64.119 63.100 -0.005 0.000 0.770 95 P CB 0.414 32.111 31.700 -0.004 0.000 0.836 96 G N 0.809 109.606 108.800 -0.005 0.000 2.254 96 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.225 96 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.225 96 G C 0.354 175.251 174.900 -0.005 0.000 1.003 96 G CA 0.276 45.373 45.100 -0.004 0.000 0.622 96 G HN 0.848 nan 8.290 nan 0.000 0.507 97 T N -0.902 113.648 114.554 -0.007 0.000 2.927 97 T HA 0.726 5.075 4.350 -0.002 0.000 0.281 97 T C 1.753 176.447 174.700 -0.010 0.000 0.998 97 T CA -0.119 61.975 62.100 -0.009 0.000 1.019 97 T CB 1.667 70.528 68.868 -0.011 0.000 1.061 97 T HN 0.263 nan 8.240 nan 0.000 0.518 98 I N 0.603 121.165 120.570 -0.013 0.000 2.091 98 I HA -0.214 3.955 4.170 -0.002 0.000 0.239 98 I C 3.073 179.186 176.117 -0.006 0.000 1.061 98 I CA 1.594 62.887 61.300 -0.011 0.000 1.317 98 I CB -0.364 37.628 38.000 -0.014 0.000 1.031 98 I HN 0.674 nan 8.210 nan 0.000 0.401 99 R N 0.499 120.995 120.500 -0.006 0.000 2.148 99 R HA -0.056 4.283 4.340 -0.002 0.000 0.223 99 R C 2.390 178.686 176.300 -0.007 0.000 1.088 99 R CA 1.130 57.227 56.100 -0.004 0.000 0.985 99 R CB -0.548 29.750 30.300 -0.004 0.000 0.880 99 R HN 0.495 nan 8.270 nan 0.000 0.451 100 G N 1.029 109.824 108.800 -0.008 0.000 2.408 100 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 100 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 100 G C 0.810 175.705 174.900 -0.007 0.000 1.150 100 G CA 0.772 45.867 45.100 -0.008 0.000 0.776 100 G HN 0.201 nan 8.290 nan 0.000 0.542 101 D N 0.008 120.404 120.400 -0.007 0.000 2.240 101 D HA 0.072 4.710 4.640 -0.002 0.000 0.206 101 D C 2.295 178.591 176.300 -0.006 0.000 0.963 101 D CA 0.548 54.545 54.000 -0.006 0.000 0.863 101 D CB 0.189 40.986 40.800 -0.006 0.000 0.973 101 D HN 0.377 nan 8.370 nan 0.000 0.501 102 L N -0.889 120.331 121.223 -0.005 0.000 2.878 102 L HA 0.457 4.796 4.340 -0.002 0.000 0.253 102 L C 0.615 177.483 176.870 -0.003 0.000 1.135 102 L CA -0.222 54.616 54.840 -0.004 0.000 0.943 102 L CB 0.620 42.677 42.059 -0.003 0.000 1.307 102 L HN -0.178 nan 8.230 nan 0.000 0.545 103 A N 0.321 123.137 122.820 -0.006 0.000 2.380 103 A HA 0.694 5.013 4.320 -0.002 0.000 0.315 103 A C -0.449 177.123 177.584 -0.019 0.000 1.101 103 A CA -0.269 51.761 52.037 -0.011 0.000 0.771 103 A CB 1.291 20.286 19.000 -0.008 0.000 1.287 103 A HN 0.073 nan 8.150 nan 0.000 0.436 104 N N 0.194 118.877 118.700 -0.029 0.000 2.545 104 N HA 0.210 4.949 4.740 -0.002 0.000 0.283 104 N C -1.640 173.841 175.510 -0.049 0.000 1.596 104 N CA -0.052 52.978 53.050 -0.033 0.000 0.862 104 N CB 0.479 38.950 38.487 -0.026 0.000 1.422 104 N HN 0.719 nan 8.380 nan 0.000 0.489 105 D N -0.831 119.531 120.400 -0.064 0.000 2.732 105 D HA 0.261 4.899 4.640 -0.002 0.000 0.229 105 D C 0.732 176.969 176.300 -0.105 0.000 1.152 105 D CA -0.628 53.316 54.000 -0.093 0.000 0.854 105 D CB 1.458 42.179 40.800 -0.131 0.000 1.590 105 D HN -0.069 nan 8.370 nan 0.000 0.468 106 I N 2.488 122.989 120.570 -0.116 0.000 2.394 106 I HA 0.008 4.177 4.170 -0.002 0.000 0.251 106 I C 1.829 177.837 176.117 -0.182 0.000 1.136 106 I CA 1.543 62.764 61.300 -0.132 0.000 1.425 106 I CB -0.074 37.853 38.000 -0.121 0.000 1.079 106 I HN 0.504 nan 8.210 nan 0.000 0.425 107 R N 0.103 120.469 120.500 -0.223 0.000 2.140 107 R HA 0.172 4.511 4.340 -0.002 0.000 0.200 107 R C 0.398 176.480 176.300 -0.363 0.000 1.069 107 R CA 0.055 55.979 56.100 -0.294 0.000 1.088 107 R CB 0.041 30.132 30.300 -0.348 0.000 1.012 107 R HN 0.251 nan 8.270 nan 0.000 0.500 108 E N 2.477 122.410 120.200 -0.445 0.000 1.861 108 E HA 0.030 4.379 4.350 -0.002 0.000 0.263 108 E C -0.856 175.674 176.600 -0.117 0.000 1.137 108 E CA -0.187 55.947 56.400 -0.444 0.000 0.944 108 E CB 0.552 29.968 29.700 -0.473 0.000 1.092 108 E HN 0.405 nan 8.360 nan 0.000 0.420 109 N N 3.684 122.387 118.700 0.004 0.000 2.377 109 N HA 0.109 4.848 4.740 -0.002 0.000 0.259 109 N C 0.590 176.150 175.510 0.083 0.000 1.332 109 N CA -0.339 52.729 53.050 0.030 0.000 0.877 109 N CB 0.064 38.554 38.487 0.005 0.000 1.299 109 N HN 0.451 nan 8.380 nan 0.000 0.501 110 L N -1.778 119.527 121.223 0.137 0.000 3.737 110 L HA -0.279 4.060 4.340 -0.002 0.000 0.370 110 L C -0.036 176.899 176.870 0.109 0.000 0.709 110 L CA 1.821 56.731 54.840 0.116 0.000 2.983 110 L CB -1.056 41.038 42.059 0.058 0.000 0.704 110 L HN 0.464 nan 8.230 nan 0.000 0.728 111 I N -1.100 119.534 120.570 0.107 0.000 2.692 111 I HA 0.458 4.627 4.170 -0.002 0.000 0.293 111 I C -0.554 175.645 176.117 0.137 0.000 1.200 111 I CA -0.610 60.747 61.300 0.096 0.000 1.036 111 I CB 1.849 39.876 38.000 0.046 0.000 1.258 111 I HN 0.173 nan 8.210 nan 0.000 0.421 112 H N 6.516 125.624 119.070 0.064 0.000 2.457 112 H HA 0.870 5.425 4.556 -0.002 0.000 0.335 112 H C -1.264 174.107 175.328 0.072 0.000 1.115 112 H CA -0.215 55.891 56.048 0.096 0.000 1.219 112 H CB 1.771 31.604 29.762 0.119 0.000 1.471 112 H HN 0.754 nan 8.280 nan 0.000 0.491 113 A N 3.484 125.933 122.820 -0.617 0.000 2.414 113 A HA 0.472 4.791 4.320 -0.002 0.000 0.306 113 A C -0.514 176.747 177.584 -0.539 0.000 1.054 113 A CA -0.823 50.977 52.037 -0.396 0.000 0.724 113 A CB 1.253 20.133 19.000 -0.199 0.000 1.267 113 A HN 0.767 nan 8.150 nan 0.000 0.418 114 S N 1.269 116.878 115.700 -0.153 0.000 2.558 114 S HA 0.111 4.580 4.470 -0.002 0.000 0.293 114 S C 0.702 175.273 174.600 -0.047 0.000 1.292 114 S CA 0.708 58.907 58.200 -0.003 0.000 1.063 114 S CB 0.408 63.658 63.200 0.083 0.000 0.831 114 S HN 0.801 nan 8.310 nan 0.000 0.499 115 D N 0.026 120.423 120.400 -0.006 0.000 2.369 115 D HA 0.093 4.732 4.640 -0.002 0.000 0.211 115 D C 0.405 176.712 176.300 0.011 0.000 1.077 115 D CA -0.067 53.931 54.000 -0.003 0.000 0.842 115 D CB 0.056 40.867 40.800 0.019 0.000 0.947 115 D HN 0.421 nan 8.370 nan 0.000 0.509 116 S N -1.646 114.066 115.700 0.020 0.000 2.643 116 S HA 0.292 4.761 4.470 -0.002 0.000 0.270 116 S C 0.487 175.102 174.600 0.026 0.000 1.166 116 S CA -0.798 57.414 58.200 0.020 0.000 0.815 116 S CB 1.525 64.739 63.200 0.022 0.000 1.139 116 S HN -0.137 nan 8.310 nan 0.000 0.472 117 E N 0.439 120.654 120.200 0.024 0.000 2.077 117 E HA -0.158 4.190 4.350 -0.002 0.000 0.193 117 E C 0.728 177.347 176.600 0.031 0.000 0.989 117 E CA 1.627 58.043 56.400 0.028 0.000 0.800 117 E CB -0.147 29.567 29.700 0.024 0.000 0.746 117 E HN 0.584 nan 8.360 nan 0.000 0.452 118 D N 0.048 120.463 120.400 0.026 0.000 2.103 118 D HA -0.114 4.525 4.640 -0.002 0.000 0.199 118 D C 2.275 178.592 176.300 0.029 0.000 0.978 118 D CA 1.558 55.573 54.000 0.024 0.000 0.829 118 D CB -0.341 40.468 40.800 0.016 0.000 0.981 118 D HN 0.115 nan 8.370 nan 0.000 0.464 119 S N 1.116 116.835 115.700 0.031 0.000 2.368 119 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 119 S C 2.231 176.869 174.600 0.063 0.000 1.030 119 S CA 1.417 59.639 58.200 0.036 0.000 0.999 119 S CB -0.464 62.763 63.200 0.046 0.000 0.844 119 S HN 0.240 nan 8.310 nan 0.000 0.459 120 A N 1.827 124.690 122.820 0.071 0.000 1.873 120 A HA -0.032 4.286 4.320 -0.002 0.000 0.218 120 A C 2.495 180.138 177.584 0.098 0.000 1.193 120 A CA 2.039 54.131 52.037 0.092 0.000 0.629 120 A CB -1.394 17.647 19.000 0.068 0.000 0.826 120 A HN 0.471 nan 8.150 nan 0.000 0.447 121 V N 0.468 120.425 119.914 0.071 0.000 2.295 121 V HA -0.265 3.853 4.120 -0.002 0.000 0.246 121 V C 2.432 178.570 176.094 0.075 0.000 1.049 121 V CA 2.573 64.914 62.300 0.069 0.000 1.024 121 V CB -0.851 31.001 31.823 0.047 0.000 0.648 121 V HN 0.712 nan 8.190 nan 0.000 0.447 122 D N 0.026 120.459 120.400 0.055 0.000 2.092 122 D HA -0.204 4.434 4.640 -0.002 0.000 0.193 122 D C 2.178 178.518 176.300 0.066 0.000 0.994 122 D CA 1.855 55.879 54.000 0.039 0.000 0.828 122 D CB -0.128 40.677 40.800 0.008 0.000 0.963 122 D HN 0.564 nan 8.370 nan 0.000 0.450 123 E N -0.358 119.903 120.200 0.101 0.000 2.077 123 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 123 E C 2.413 179.248 176.600 0.392 0.000 0.989 123 E CA 0.705 57.239 56.400 0.224 0.000 0.800 123 E CB -0.086 29.759 29.700 0.242 0.000 0.746 123 E HN 0.423 nan 8.360 nan 0.000 0.452 124 I N 1.189 121.948 120.570 0.315 0.000 2.264 124 I HA -0.283 3.886 4.170 -0.002 0.000 0.248 124 I C 2.626 178.952 176.117 0.349 0.000 1.111 124 I CA 1.321 62.846 61.300 0.376 0.000 1.382 124 I CB -0.380 37.755 38.000 0.224 0.000 1.060 124 I HN 0.151 nan 8.210 nan 0.000 0.418 125 S N 0.937 116.757 115.700 0.200 0.000 2.406 125 S HA -0.063 4.406 4.470 -0.002 0.000 0.228 125 S C 1.970 176.604 174.600 0.058 0.000 1.020 125 S CA 0.556 58.833 58.200 0.128 0.000 0.965 125 S CB -0.653 62.589 63.200 0.071 0.000 0.798 125 S HN 0.383 nan 8.310 nan 0.000 0.488 126 I N -0.136 120.428 120.570 -0.010 0.000 2.142 126 I HA -0.137 4.032 4.170 -0.002 0.000 0.240 126 I C 2.259 178.150 176.117 -0.377 0.000 1.078 126 I CA 1.660 62.805 61.300 -0.260 0.000 1.343 126 I CB -0.338 37.407 38.000 -0.425 0.000 1.046 126 I HN 0.362 nan 8.210 nan 0.000 0.405 127 W N -0.700 120.600 121.300 -0.001 0.000 2.640 127 W HA 0.114 4.775 4.660 0.003 0.000 0.268 127 W C 0.527 176.797 176.519 -0.415 0.000 1.263 127 W CA -0.110 57.123 57.345 -0.186 0.000 1.344 127 W CB 0.061 29.398 29.460 -0.204 0.000 1.093 127 W HN -0.127 nan 8.180 nan 0.000 0.603 128 F N 0.984 121.113 119.950 0.298 0.000 2.584 128 F HA 0.303 4.829 4.527 -0.003 0.000 0.328 128 F C -1.648 174.225 175.800 0.121 0.000 1.407 128 F CA -2.115 56.007 58.000 0.203 0.000 1.145 128 F CB 0.570 39.676 39.000 0.176 0.000 1.440 128 F HN -0.274 nan 8.300 nan 0.000 0.580 129 P HA -0.140 nan 4.420 nan 0.000 0.223 129 P C -0.036 177.328 177.300 0.107 0.000 1.151 129 P CA 0.928 64.093 63.100 0.108 0.000 0.787 129 P CB 0.057 31.784 31.700 0.045 0.000 0.788 130 E N 0.878 121.154 120.200 0.127 0.000 2.214 130 E HA 0.266 4.615 4.350 -0.002 0.000 0.291 130 E C 0.336 177.002 176.600 0.109 0.000 1.137 130 E CA 0.256 56.719 56.400 0.105 0.000 1.175 130 E CB -1.276 28.488 29.700 0.107 0.000 1.071 130 E HN 0.054 nan 8.360 nan 0.000 0.467 131 T N 0.000 114.608 114.554 0.090 0.000 3.816 131 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 131 T CA 0.000 62.145 62.100 0.076 0.000 1.349 131 T CB 0.000 68.914 68.868 0.077 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658