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 1g17_1_A DATA FIRST_RESID 19 DATA SEQUENCE SIMKILLIGD SGVGKSCLLV RFVEDKFNPS FITTIGIDFK IKTVDINGKK DATA SEQUENCE VKLQIWDTAG QERFRTITTA YYRGAMGIIL VYDITDERTF TNIKQWFKTV DATA SEQUENCE NEHANDEAQL LLVGNKSDME TRVVTADQGE ALAKELGIPF IESSAKNDDN DATA SEQUENCE VNEIFFTLAK LIQEKIDS 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.634 174.600 0.056 0.000 1.055 19 S CA 0.000 58.225 58.200 0.042 0.000 1.107 19 S CB 0.000 63.224 63.200 0.041 0.000 0.593 20 I N 1.447 122.059 120.570 0.070 0.000 2.355 20 I HA 0.387 4.551 4.170 -0.011 0.000 0.288 20 I C -0.592 175.592 176.117 0.111 0.000 0.999 20 I CA -0.566 60.791 61.300 0.095 0.000 1.163 20 I CB 1.511 39.576 38.000 0.108 0.000 1.316 20 I HN 0.548 nan 8.210 nan 0.000 0.454 21 M N 6.647 126.322 119.600 0.125 0.000 2.149 21 M HA 0.388 4.861 4.480 -0.011 0.000 0.342 21 M C -0.603 175.812 176.300 0.192 0.000 1.068 21 M CA -0.613 54.770 55.300 0.138 0.000 0.991 21 M CB 1.426 34.102 32.600 0.126 0.000 1.596 21 M HN 0.343 nan 8.290 nan 0.000 0.439 22 K N 4.648 125.175 120.400 0.210 0.000 2.262 22 K HA 0.596 4.910 4.320 -0.011 0.000 0.282 22 K C -0.912 175.852 176.600 0.272 0.000 1.066 22 K CA -0.051 56.420 56.287 0.307 0.000 0.901 22 K CB 1.119 33.782 32.500 0.271 0.000 1.089 22 K HN 0.628 nan 8.250 nan 0.000 0.476 23 I N 4.032 124.803 120.570 0.336 0.000 2.509 23 I HA 0.285 4.449 4.170 -0.011 0.000 0.293 23 I C -0.928 175.369 176.117 0.300 0.000 1.020 23 I CA -1.170 60.285 61.300 0.258 0.000 1.088 23 I CB 1.485 39.627 38.000 0.236 0.000 1.267 23 I HN 0.260 nan 8.210 nan 0.000 0.430 24 L N 6.559 127.886 121.223 0.173 0.000 2.334 24 L HA 0.576 4.910 4.340 -0.011 0.000 0.273 24 L C -0.767 176.129 176.870 0.043 0.000 1.013 24 L CA -0.339 54.577 54.840 0.126 0.000 0.816 24 L CB 1.852 43.901 42.059 -0.017 0.000 1.278 24 L HN 0.397 nan 8.230 nan 0.000 0.431 25 L N 4.904 126.151 121.223 0.040 0.000 2.325 25 L HA 0.653 4.986 4.340 -0.011 0.000 0.281 25 L C -0.474 176.337 176.870 -0.099 0.000 1.004 25 L CA -0.367 54.458 54.840 -0.026 0.000 0.823 25 L CB 1.382 43.456 42.059 0.024 0.000 1.236 25 L HN 0.535 nan 8.230 nan 0.000 0.415 26 I N -0.122 120.319 120.570 -0.214 0.000 3.042 26 I HA 1.084 5.247 4.170 -0.011 0.000 0.310 26 I C -0.051 175.655 176.117 -0.684 0.000 1.117 26 I CA -0.688 60.360 61.300 -0.419 0.000 1.003 26 I CB 2.507 40.269 38.000 -0.397 0.000 1.228 26 I HN 0.592 nan 8.210 nan 0.000 0.443 27 G N 1.759 109.819 108.800 -1.234 0.000 2.353 27 G HA2 0.119 4.073 3.960 -0.011 0.000 0.308 27 G HA3 0.119 4.073 3.960 -0.011 0.000 0.308 27 G C -1.889 172.788 174.900 -0.372 0.000 1.418 27 G CA -0.930 43.533 45.100 -1.062 0.000 0.966 27 G HN 0.751 nan 8.290 nan 0.000 0.638 28 D N 0.028 120.507 120.400 0.132 0.000 2.390 28 D HA 0.387 5.020 4.640 -0.011 0.000 0.236 28 D C 1.069 177.507 176.300 0.231 0.000 1.189 28 D CA 0.693 54.914 54.000 0.368 0.000 0.887 28 D CB 1.164 42.185 40.800 0.369 0.000 1.198 28 D HN 0.499 nan 8.370 nan 0.000 0.444 29 S N -0.078 115.791 115.700 0.282 0.000 2.537 29 S HA 0.372 4.835 4.470 -0.011 0.000 0.286 29 S C 1.240 176.013 174.600 0.287 0.000 1.299 29 S CA 0.549 58.923 58.200 0.290 0.000 1.067 29 S CB 0.039 63.437 63.200 0.331 0.000 0.864 29 S HN 0.681 nan 8.310 nan 0.000 0.494 30 G N 2.327 111.222 108.800 0.158 0.000 2.194 30 G HA2 -0.292 3.662 3.960 -0.011 0.000 0.236 30 G HA3 -0.292 3.662 3.960 -0.011 0.000 0.236 30 G C 0.783 175.634 174.900 -0.082 0.000 0.987 30 G CA 0.514 45.575 45.100 -0.064 0.000 0.635 30 G HN 1.709 nan 8.290 nan 0.000 0.520 31 V N -1.794 118.112 119.914 -0.012 0.000 2.970 31 V HA 0.504 4.618 4.120 -0.011 0.000 0.260 31 V C 1.950 178.006 176.094 -0.063 0.000 1.100 31 V CA 1.932 64.226 62.300 -0.009 0.000 1.122 31 V CB -0.216 31.622 31.823 0.025 0.000 0.721 31 V HN 2.286 nan 8.190 nan 0.000 0.483 32 G N -0.036 108.705 108.800 -0.097 0.000 2.148 32 G HA2 -0.195 3.758 3.960 -0.011 0.000 0.157 32 G HA3 -0.195 3.758 3.960 -0.011 0.000 0.157 32 G C 0.557 175.427 174.900 -0.050 0.000 1.012 32 G CA 0.240 45.294 45.100 -0.077 0.000 0.677 32 G HN 0.471 nan 8.290 nan 0.000 0.506 33 K N 0.664 121.032 120.400 -0.054 0.000 2.020 33 K HA -0.084 4.230 4.320 -0.011 0.000 0.212 33 K C 2.594 179.199 176.600 0.008 0.000 1.050 33 K CA 1.847 58.118 56.287 -0.026 0.000 0.929 33 K CB -0.285 32.195 32.500 -0.032 0.000 0.714 33 K HN 0.303 nan 8.250 nan 0.000 0.443 34 S N 0.801 116.495 115.700 -0.010 0.000 2.368 34 S HA -0.148 4.316 4.470 -0.011 0.000 0.225 34 S C 2.239 176.846 174.600 0.011 0.000 1.030 34 S CA 1.116 59.314 58.200 -0.003 0.000 0.999 34 S CB -0.360 62.828 63.200 -0.020 0.000 0.844 34 S HN 0.365 nan 8.310 nan 0.000 0.459 35 C N 1.268 120.576 119.300 0.014 0.000 2.435 35 C HA 0.085 4.538 4.460 -0.011 0.000 0.279 35 C C 2.446 177.511 174.990 0.125 0.000 1.321 35 C CA 0.364 59.435 59.018 0.088 0.000 1.752 35 C CB -1.456 26.392 27.740 0.181 0.000 1.959 35 C HN 0.525 nan 8.230 nan 0.000 0.500 36 L N -0.198 121.082 121.223 0.096 0.000 2.109 36 L HA -0.113 4.221 4.340 -0.011 0.000 0.207 36 L C 2.491 179.483 176.870 0.204 0.000 1.086 36 L CA 0.784 55.703 54.840 0.131 0.000 0.760 36 L CB -0.560 41.551 42.059 0.087 0.000 0.910 36 L HN 0.291 nan 8.230 nan 0.000 0.437 37 L N -0.660 120.654 121.223 0.152 0.000 2.005 37 L HA -0.132 4.202 4.340 -0.011 0.000 0.207 37 L C 2.382 179.268 176.870 0.027 0.000 1.072 37 L CA 1.650 56.539 54.840 0.082 0.000 0.744 37 L CB -0.454 41.627 42.059 0.037 0.000 0.895 37 L HN -0.095 nan 8.230 nan 0.000 0.433 38 V N 0.094 120.020 119.914 0.020 0.000 2.332 38 V HA -0.284 3.830 4.120 -0.011 0.000 0.248 38 V C 2.804 178.907 176.094 0.015 0.000 1.055 38 V CA 1.934 64.230 62.300 -0.007 0.000 1.038 38 V CB -0.717 31.103 31.823 -0.005 0.000 0.651 38 V HN 0.545 nan 8.190 nan 0.000 0.450 39 R N -0.070 120.477 120.500 0.079 0.000 2.120 39 R HA -0.159 4.175 4.340 -0.011 0.000 0.234 39 R C 1.936 178.285 176.300 0.082 0.000 1.123 39 R CA 1.770 57.922 56.100 0.087 0.000 0.975 39 R CB -0.755 29.611 30.300 0.110 0.000 0.866 39 R HN 0.467 nan 8.270 nan 0.000 0.446 40 F N -0.566 119.325 119.950 -0.098 0.000 2.179 40 F HA 0.072 4.592 4.527 -0.012 0.000 0.292 40 F C 1.639 177.315 175.800 -0.208 0.000 1.089 40 F CA 1.123 59.011 58.000 -0.185 0.000 1.295 40 F CB -0.251 38.516 39.000 -0.387 0.000 1.041 40 F HN -0.117 nan 8.300 nan 0.000 0.487 41 V N -0.061 119.642 119.914 -0.352 0.000 2.788 41 V HA -0.091 4.023 4.120 -0.011 0.000 0.251 41 V C 1.012 176.942 176.094 -0.273 0.000 1.068 41 V CA 1.766 63.807 62.300 -0.432 0.000 1.090 41 V CB -0.449 31.181 31.823 -0.322 0.000 0.710 41 V HN 0.340 nan 8.190 nan 0.000 0.467 42 E N -1.067 119.031 120.200 -0.170 0.000 2.715 42 E HA 0.125 4.468 4.350 -0.011 0.000 0.224 42 E C -0.001 176.553 176.600 -0.076 0.000 0.962 42 E CA 0.113 56.442 56.400 -0.118 0.000 1.145 42 E CB 0.447 30.091 29.700 -0.093 0.000 1.083 42 E HN 0.419 nan 8.360 nan 0.000 0.506 43 D N 2.090 122.450 120.400 -0.067 0.000 2.692 43 D HA -0.206 4.427 4.640 -0.011 0.000 0.233 43 D C -0.780 175.524 176.300 0.005 0.000 1.172 43 D CA 1.229 55.213 54.000 -0.027 0.000 0.636 43 D CB -0.548 40.227 40.800 -0.041 0.000 1.028 43 D HN 0.160 nan 8.370 nan 0.000 0.419 44 K N -0.373 120.044 120.400 0.029 0.000 2.378 44 K HA 0.736 5.050 4.320 -0.011 0.000 0.244 44 K C -0.857 175.839 176.600 0.160 0.000 1.039 44 K CA -1.052 55.272 56.287 0.062 0.000 0.863 44 K CB 1.493 34.002 32.500 0.015 0.000 1.326 44 K HN 0.039 nan 8.250 nan 0.000 0.460 45 F N 1.212 121.146 119.950 -0.027 0.000 2.689 45 F HA 0.362 4.886 4.527 -0.005 0.000 0.332 45 F C -1.733 174.053 175.800 -0.023 0.000 1.209 45 F CA -0.782 57.202 58.000 -0.027 0.000 1.028 45 F CB 1.197 40.181 39.000 -0.026 0.000 1.291 45 F HN 0.416 nan 8.300 nan 0.000 0.500 46 N N 8.068 126.364 118.700 -0.673 0.000 2.414 46 N HA 0.374 5.108 4.740 -0.011 0.000 0.256 46 N C -2.109 172.831 175.510 -0.951 0.000 1.029 46 N CA -1.350 51.347 53.050 -0.588 0.000 0.948 46 N CB 1.407 39.709 38.487 -0.309 0.000 1.102 46 N HN 0.344 nan 8.380 nan 0.000 0.496 47 P HA -0.046 nan 4.420 nan 0.000 0.225 47 P C -0.099 177.077 177.300 -0.207 0.000 1.156 47 P CA 0.550 63.396 63.100 -0.424 0.000 0.787 47 P CB 0.255 31.870 31.700 -0.141 0.000 0.802 48 S N -0.672 114.929 115.700 -0.164 0.000 2.632 48 S HA 0.334 4.798 4.470 -0.011 0.000 0.267 48 S C -0.430 174.185 174.600 0.025 0.000 1.276 48 S CA -0.635 57.546 58.200 -0.031 0.000 0.998 48 S CB 0.146 63.339 63.200 -0.013 0.000 0.953 48 S HN -0.099 nan 8.310 nan 0.000 0.547 49 F N 1.754 121.675 119.950 -0.050 0.000 2.334 49 F HA 0.538 5.060 4.527 -0.010 0.000 0.367 49 F C -0.610 175.182 175.800 -0.013 0.000 1.115 49 F CA -1.923 56.063 58.000 -0.023 0.000 1.116 49 F CB 0.016 39.018 39.000 0.004 0.000 1.230 49 F HN 0.495 nan 8.300 nan 0.000 0.484 50 I N 5.479 126.268 120.570 0.365 0.000 2.557 50 I HA 0.068 4.231 4.170 -0.011 0.000 0.277 50 I C 0.575 176.860 176.117 0.279 0.000 1.106 50 I CA -0.421 61.019 61.300 0.233 0.000 1.180 50 I CB 0.814 38.869 38.000 0.092 0.000 1.392 50 I HN 0.425 nan 8.210 nan 0.000 0.506 51 T N 3.532 118.323 114.554 0.396 0.000 2.934 51 T HA -0.016 4.328 4.350 -0.011 0.000 0.321 51 T C 0.491 175.323 174.700 0.221 0.000 1.080 51 T CA 0.607 62.938 62.100 0.386 0.000 1.132 51 T CB 0.230 69.276 68.868 0.297 0.000 1.039 51 T HN 0.468 nan 8.240 nan 0.000 0.543 52 T N 6.121 120.795 114.554 0.200 0.000 2.780 52 T HA 0.398 4.742 4.350 -0.011 0.000 0.294 52 T C 0.315 175.040 174.700 0.041 0.000 0.949 52 T CA -0.344 61.814 62.100 0.096 0.000 1.074 52 T CB 0.222 69.133 68.868 0.072 0.000 0.910 52 T HN 0.477 nan 8.240 nan 0.000 0.501 53 I N 3.735 124.234 120.570 -0.119 0.000 2.291 53 I HA 0.366 4.529 4.170 -0.011 0.000 0.292 53 I C 1.479 177.135 176.117 -0.767 0.000 1.064 53 I CA 0.116 61.106 61.300 -0.516 0.000 1.269 53 I CB 0.173 38.019 38.000 -0.257 0.000 1.418 53 I HN 0.949 nan 8.210 nan 0.000 0.485 54 G N 6.710 114.693 108.800 -1.363 0.000 5.431 54 G HA2 -0.329 3.625 3.960 -0.011 0.000 0.322 54 G HA3 -0.329 3.625 3.960 -0.011 0.000 0.322 54 G C -0.008 174.764 174.900 -0.212 0.000 1.370 54 G CA 0.711 45.426 45.100 -0.641 0.000 0.963 54 G HN 0.585 nan 8.290 nan 0.000 0.797 55 I N 0.001 120.474 120.570 -0.161 0.000 3.021 55 I HA 0.591 4.755 4.170 -0.011 0.000 0.305 55 I C -2.071 174.041 176.117 -0.009 0.000 1.434 55 I CA -0.591 60.667 61.300 -0.069 0.000 0.969 55 I CB 2.319 40.217 38.000 -0.170 0.000 1.328 55 I HN 0.525 nan 8.210 nan 0.000 0.486 56 D N 2.753 123.180 120.400 0.045 0.000 2.552 56 D HA 0.593 5.227 4.640 -0.011 0.000 0.239 56 D C -1.935 174.386 176.300 0.035 0.000 1.139 56 D CA -0.089 53.931 54.000 0.032 0.000 0.914 56 D CB 2.373 43.169 40.800 -0.008 0.000 1.461 56 D HN 0.335 nan 8.370 nan 0.000 0.462 57 F N 1.308 121.078 119.950 -0.299 0.000 2.574 57 F HA 0.570 5.091 4.527 -0.010 0.000 0.313 57 F C -1.357 174.184 175.800 -0.432 0.000 1.130 57 F CA -0.415 57.209 58.000 -0.627 0.000 0.936 57 F CB 1.225 39.598 39.000 -1.046 0.000 1.219 57 F HN 0.271 nan 8.300 nan 0.000 0.445 58 K N 6.417 126.207 120.400 -1.018 0.000 2.466 58 K HA 0.790 5.103 4.320 -0.011 0.000 0.260 58 K C -1.502 174.565 176.600 -0.888 0.000 1.011 58 K CA -1.082 54.704 56.287 -0.835 0.000 0.871 58 K CB 3.272 35.514 32.500 -0.431 0.000 1.404 58 K HN 0.695 nan 8.250 nan 0.000 0.450 59 I N -2.138 118.080 120.570 -0.586 0.000 2.913 59 I HA 0.619 4.783 4.170 -0.011 0.000 0.302 59 I C -1.671 174.284 176.117 -0.272 0.000 1.246 59 I CA -0.804 60.256 61.300 -0.399 0.000 1.010 59 I CB 2.514 40.298 38.000 -0.360 0.000 1.259 59 I HN 0.486 nan 8.210 nan 0.000 0.434 60 K N 2.275 122.564 120.400 -0.185 0.000 2.557 60 K HA 0.456 4.770 4.320 -0.011 0.000 0.261 60 K C -1.492 175.058 176.600 -0.082 0.000 0.932 60 K CA -0.427 55.751 56.287 -0.181 0.000 0.829 60 K CB 2.720 35.029 32.500 -0.319 0.000 1.358 60 K HN 0.803 nan 8.250 nan 0.000 0.430 61 T N 2.790 117.296 114.554 -0.079 0.000 2.727 61 T HA 0.299 4.643 4.350 -0.011 0.000 0.298 61 T C -0.546 174.149 174.700 -0.009 0.000 0.942 61 T CA -0.394 61.687 62.100 -0.032 0.000 0.997 61 T CB 0.505 69.349 68.868 -0.040 0.000 0.917 61 T HN 0.246 nan 8.240 nan 0.000 0.487 62 V N 4.536 124.470 119.914 0.033 0.000 2.713 62 V HA 0.429 4.542 4.120 -0.011 0.000 0.307 62 V C 0.022 176.080 176.094 -0.060 0.000 1.052 62 V CA -0.990 61.327 62.300 0.029 0.000 0.967 62 V CB 1.777 33.682 31.823 0.138 0.000 1.019 62 V HN 0.868 nan 8.190 nan 0.000 0.459 63 D N 3.235 123.536 120.400 -0.165 0.000 2.464 63 D HA 0.250 4.884 4.640 -0.011 0.000 0.243 63 D C -0.715 175.462 176.300 -0.204 0.000 1.104 63 D CA -0.424 53.485 54.000 -0.152 0.000 0.883 63 D CB 1.471 42.192 40.800 -0.132 0.000 1.050 63 D HN 0.147 nan 8.370 nan 0.000 0.524 64 I N 2.235 122.726 120.570 -0.131 0.000 2.281 64 I HA 0.089 4.253 4.170 -0.011 0.000 0.293 64 I C 0.451 176.523 176.117 -0.075 0.000 1.085 64 I CA -0.463 60.769 61.300 -0.113 0.000 1.257 64 I CB -0.780 37.186 38.000 -0.056 0.000 1.430 64 I HN 0.369 nan 8.210 nan 0.000 0.489 65 N N 5.431 124.082 118.700 -0.082 0.000 2.671 65 N HA -0.188 4.546 4.740 -0.011 0.000 0.261 65 N C 1.099 176.584 175.510 -0.043 0.000 1.053 65 N CA 0.970 53.989 53.050 -0.052 0.000 0.732 65 N CB -0.905 37.563 38.487 -0.032 0.000 0.887 65 N HN 1.044 nan 8.380 nan 0.000 0.546 66 G N -0.439 108.331 108.800 -0.051 0.000 2.187 66 G HA2 -0.343 3.610 3.960 -0.011 0.000 0.261 66 G HA3 -0.343 3.610 3.960 -0.011 0.000 0.261 66 G C -0.038 174.842 174.900 -0.033 0.000 1.000 66 G CA 0.790 45.867 45.100 -0.039 0.000 0.718 66 G HN 0.445 nan 8.290 nan 0.000 0.519 67 K N 0.812 121.189 120.400 -0.038 0.000 2.540 67 K HA 0.227 4.541 4.320 -0.011 0.000 0.218 67 K C 0.303 176.885 176.600 -0.029 0.000 1.017 67 K CA -0.545 55.726 56.287 -0.026 0.000 1.029 67 K CB 0.997 33.487 32.500 -0.018 0.000 1.348 67 K HN 0.339 nan 8.250 nan 0.000 0.508 68 K N 1.562 121.946 120.400 -0.027 0.000 2.453 68 K HA 0.115 4.428 4.320 -0.011 0.000 0.280 68 K C 0.069 176.665 176.600 -0.008 0.000 1.045 68 K CA 0.126 56.398 56.287 -0.025 0.000 1.059 68 K CB 0.500 32.986 32.500 -0.023 0.000 0.901 68 K HN 0.115 nan 8.250 nan 0.000 0.475 69 V N 3.462 123.376 119.914 -0.000 0.000 2.769 69 V HA 0.266 4.380 4.120 -0.011 0.000 0.312 69 V C -0.240 175.873 176.094 0.032 0.000 1.061 69 V CA -0.977 61.336 62.300 0.022 0.000 0.931 69 V CB 1.961 33.804 31.823 0.034 0.000 1.010 69 V HN 0.637 nan 8.190 nan 0.000 0.433 70 K N 3.937 124.361 120.400 0.041 0.000 2.211 70 K HA 0.597 4.910 4.320 -0.011 0.000 0.275 70 K C -1.407 175.235 176.600 0.069 0.000 1.024 70 K CA -0.496 55.815 56.287 0.039 0.000 0.887 70 K CB 0.856 33.378 32.500 0.037 0.000 1.084 70 K HN 0.603 nan 8.250 nan 0.000 0.463 71 L N 4.963 126.224 121.223 0.063 0.000 2.287 71 L HA 0.292 4.625 4.340 -0.011 0.000 0.287 71 L C -0.131 176.763 176.870 0.040 0.000 1.022 71 L CA -0.622 54.276 54.840 0.096 0.000 0.814 71 L CB 1.657 43.803 42.059 0.145 0.000 1.217 71 L HN 0.562 nan 8.230 nan 0.000 0.420 72 Q N 4.713 124.582 119.800 0.116 0.000 2.456 72 Q HA 0.388 4.721 4.340 -0.011 0.000 0.234 72 Q C -0.670 175.380 176.000 0.084 0.000 1.061 72 Q CA -0.557 55.312 55.803 0.109 0.000 0.896 72 Q CB 1.478 30.492 28.738 0.459 0.000 1.233 72 Q HN 0.449 nan 8.270 nan 0.000 0.506 73 I N 1.547 122.024 120.570 -0.153 0.000 2.352 73 I HA 0.159 4.322 4.170 -0.011 0.000 0.290 73 I C -0.412 175.621 176.117 -0.139 0.000 1.036 73 I CA -0.396 60.873 61.300 -0.053 0.000 1.336 73 I CB -0.282 37.666 38.000 -0.086 0.000 1.407 73 I HN 0.512 nan 8.210 nan 0.000 0.497 74 W N 4.740 126.137 121.300 0.163 0.000 2.278 74 W HA 0.287 4.941 4.660 -0.011 0.000 0.317 74 W C 0.206 176.743 176.519 0.029 0.000 1.030 74 W CA -0.477 56.938 57.345 0.117 0.000 1.334 74 W CB 0.705 30.204 29.460 0.066 0.000 1.215 74 W HN 0.399 nan 8.180 nan 0.000 0.405 75 D N 3.102 123.591 120.400 0.148 0.000 2.339 75 D HA 0.131 4.765 4.640 -0.011 0.000 0.241 75 D C 0.391 176.739 176.300 0.079 0.000 1.183 75 D CA 0.087 54.137 54.000 0.083 0.000 0.859 75 D CB 0.787 41.605 40.800 0.030 0.000 1.067 75 D HN 0.279 nan 8.370 nan 0.000 0.484 76 T N 0.552 115.149 114.554 0.071 0.000 2.902 76 T HA 0.707 5.051 4.350 -0.011 0.000 0.280 76 T C 0.278 175.034 174.700 0.094 0.000 0.992 76 T CA -0.987 61.157 62.100 0.073 0.000 1.015 76 T CB 1.448 70.377 68.868 0.102 0.000 1.044 76 T HN 0.337 nan 8.240 nan 0.000 0.520 77 A N 0.492 123.398 122.820 0.144 0.000 2.363 77 A HA 0.630 4.943 4.320 -0.011 0.000 0.270 77 A C 1.407 179.175 177.584 0.307 0.000 1.121 77 A CA -0.292 51.887 52.037 0.237 0.000 0.800 77 A CB 0.136 19.336 19.000 0.333 0.000 1.052 77 A HN 1.151 nan 8.150 nan 0.000 0.493 78 G N 0.734 109.712 108.800 0.297 0.000 2.539 78 G HA2 0.059 4.013 3.960 -0.011 0.000 0.215 78 G HA3 0.059 4.013 3.960 -0.011 0.000 0.215 78 G C 0.627 175.746 174.900 0.364 0.000 1.141 78 G CA -0.042 45.259 45.100 0.335 0.000 0.806 78 G HN 0.790 nan 8.290 nan 0.000 0.533 79 Q N 0.653 120.644 119.800 0.318 0.000 2.283 79 Q HA 0.011 4.344 4.340 -0.011 0.000 0.301 79 Q C 1.067 177.141 176.000 0.123 0.000 1.063 79 Q CA -0.198 55.713 55.803 0.180 0.000 0.952 79 Q CB 0.873 29.653 28.738 0.071 0.000 1.166 79 Q HN 0.217 nan 8.270 nan 0.000 0.381 80 E N 3.341 123.572 120.200 0.052 0.000 2.097 80 E HA -0.256 4.088 4.350 -0.011 0.000 0.196 80 E C 1.760 178.335 176.600 -0.041 0.000 1.000 80 E CA 1.659 58.067 56.400 0.014 0.000 0.804 80 E CB 0.109 29.799 29.700 -0.017 0.000 0.740 80 E HN 0.633 nan 8.360 nan 0.000 0.454 81 R N -0.999 119.396 120.500 -0.175 0.000 2.193 81 R HA -0.068 4.266 4.340 -0.011 0.000 0.229 81 R C 2.049 178.258 176.300 -0.151 0.000 1.110 81 R CA 1.349 57.304 56.100 -0.241 0.000 0.988 81 R CB -0.604 29.446 30.300 -0.416 0.000 0.871 81 R HN 0.163 nan 8.270 nan 0.000 0.458 82 F N 0.648 120.645 119.950 0.079 0.000 2.746 82 F HA 0.301 4.821 4.527 -0.011 0.000 0.297 82 F C 1.537 177.400 175.800 0.104 0.000 1.113 82 F CA -0.685 57.368 58.000 0.089 0.000 1.367 82 F CB 0.281 39.343 39.000 0.104 0.000 1.111 82 F HN -0.199 nan 8.300 nan 0.000 0.590 83 R N 0.494 121.147 120.500 0.255 0.000 2.395 83 R HA -0.067 4.267 4.340 -0.011 0.000 0.202 83 R C 1.393 177.755 176.300 0.104 0.000 1.088 83 R CA 1.391 57.616 56.100 0.209 0.000 1.090 83 R CB -0.705 29.686 30.300 0.150 0.000 0.876 83 R HN 0.313 nan 8.270 nan 0.000 0.477 84 T N -3.495 111.123 114.554 0.108 0.000 2.999 84 T HA 0.113 4.457 4.350 -0.011 0.000 0.247 84 T C 1.484 176.223 174.700 0.066 0.000 1.012 84 T CA -0.137 61.986 62.100 0.038 0.000 1.048 84 T CB 0.120 69.010 68.868 0.037 0.000 1.020 84 T HN -0.046 nan 8.240 nan 0.000 0.478 85 I N 3.436 124.093 120.570 0.145 0.000 2.676 85 I HA -0.013 4.151 4.170 -0.011 0.000 0.259 85 I C 2.693 178.951 176.117 0.235 0.000 1.194 85 I CA 1.150 62.552 61.300 0.170 0.000 1.473 85 I CB -0.654 37.446 38.000 0.167 0.000 1.096 85 I HN 0.518 nan 8.210 nan 0.000 0.443 86 T N -2.789 111.895 114.554 0.216 0.000 2.818 86 T HA -0.117 4.226 4.350 -0.011 0.000 0.246 86 T C 2.043 176.922 174.700 0.297 0.000 1.036 86 T CA 1.256 63.532 62.100 0.293 0.000 1.160 86 T CB -1.333 67.744 68.868 0.348 0.000 0.869 86 T HN 0.361 nan 8.240 nan 0.000 0.419 87 T N 1.437 115.969 114.554 -0.035 0.000 2.836 87 T HA -0.136 4.208 4.350 -0.011 0.000 0.268 87 T C 2.146 176.632 174.700 -0.357 0.000 1.080 87 T CA 1.379 63.090 62.100 -0.648 0.000 1.128 87 T CB -1.001 67.346 68.868 -0.869 0.000 0.839 87 T HN 0.581 nan 8.240 nan 0.000 0.507 88 A N 0.032 122.792 122.820 -0.099 0.000 2.014 88 A HA 0.139 4.453 4.320 -0.011 0.000 0.218 88 A C 1.876 179.402 177.584 -0.097 0.000 1.163 88 A CA 0.719 52.691 52.037 -0.108 0.000 0.652 88 A CB -0.799 18.139 19.000 -0.104 0.000 0.808 88 A HN 0.626 nan 8.150 nan 0.000 0.449 89 Y N -2.277 118.017 120.300 -0.009 0.000 2.511 89 Y HA 0.039 4.583 4.550 -0.010 0.000 0.279 89 Y C 1.807 177.726 175.900 0.033 0.000 1.157 89 Y CA 0.037 58.081 58.100 -0.092 0.000 1.300 89 Y CB -0.249 38.083 38.460 -0.213 0.000 1.052 89 Y HN 0.374 nan 8.280 nan 0.000 0.529 90 Y N 0.065 120.386 120.300 0.036 0.000 2.070 90 Y HA -0.167 4.377 4.550 -0.010 0.000 0.280 90 Y C 1.725 177.647 175.900 0.038 0.000 1.148 90 Y CA 0.934 59.072 58.100 0.064 0.000 1.125 90 Y CB -0.528 38.000 38.460 0.114 0.000 0.975 90 Y HN -0.185 nan 8.280 nan 0.000 0.492 91 R N 0.560 121.179 120.500 0.199 0.000 2.502 91 R HA 0.117 4.450 4.340 -0.011 0.000 0.292 91 R C 0.918 177.233 176.300 0.025 0.000 0.998 91 R CA 1.195 57.352 56.100 0.095 0.000 1.056 91 R CB -0.328 30.006 30.300 0.056 0.000 0.939 91 R HN 0.730 nan 8.270 nan 0.000 0.411 92 G N 2.014 110.830 108.800 0.026 0.000 2.195 92 G HA2 -0.265 3.689 3.960 -0.011 0.000 0.224 92 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.224 92 G C -0.042 174.873 174.900 0.026 0.000 0.990 92 G CA 0.026 45.130 45.100 0.007 0.000 0.639 92 G HN 0.878 nan 8.290 nan 0.000 0.514 93 A N 0.249 123.090 122.820 0.034 0.000 2.363 93 A HA 0.799 5.112 4.320 -0.011 0.000 0.270 93 A C 1.268 178.887 177.584 0.059 0.000 1.121 93 A CA 0.510 52.578 52.037 0.051 0.000 0.800 93 A CB 0.385 19.397 19.000 0.020 0.000 1.052 93 A HN 0.365 nan 8.150 nan 0.000 0.493 94 M N 2.152 121.800 119.600 0.081 0.000 2.394 94 M HA 0.122 4.595 4.480 -0.011 0.000 0.266 94 M C 1.092 177.432 176.300 0.066 0.000 1.098 94 M CA 1.113 56.457 55.300 0.072 0.000 1.149 94 M CB 0.244 32.894 32.600 0.083 0.000 1.369 94 M HN 0.750 nan 8.290 nan 0.000 0.450 95 G N 0.800 109.645 108.800 0.075 0.000 2.617 95 G HA2 0.716 4.670 3.960 -0.011 0.000 0.306 95 G HA3 0.716 4.670 3.960 -0.011 0.000 0.306 95 G C -1.320 173.603 174.900 0.039 0.000 1.360 95 G CA -0.467 44.668 45.100 0.059 0.000 0.983 95 G HN 0.112 nan 8.290 nan 0.000 0.496 96 I N 1.997 122.573 120.570 0.010 0.000 2.478 96 I HA 0.354 4.518 4.170 -0.011 0.000 0.287 96 I C -0.732 175.367 176.117 -0.030 0.000 1.042 96 I CA -0.646 60.636 61.300 -0.029 0.000 1.067 96 I CB 2.372 40.335 38.000 -0.062 0.000 1.233 96 I HN 0.233 nan 8.210 nan 0.000 0.431 97 I N 6.933 127.466 120.570 -0.062 0.000 2.330 97 I HA 0.281 4.445 4.170 -0.011 0.000 0.289 97 I C -0.812 175.248 176.117 -0.095 0.000 1.001 97 I CA -0.641 60.602 61.300 -0.094 0.000 1.193 97 I CB 1.171 39.072 38.000 -0.166 0.000 1.345 97 I HN 0.277 nan 8.210 nan 0.000 0.461 98 L N 8.041 129.238 121.223 -0.043 0.000 2.257 98 L HA 0.428 4.762 4.340 -0.011 0.000 0.290 98 L C -0.115 176.744 176.870 -0.019 0.000 1.044 98 L CA -0.246 54.568 54.840 -0.044 0.000 0.810 98 L CB 1.142 43.251 42.059 0.084 0.000 1.193 98 L HN 0.256 nan 8.230 nan 0.000 0.425 99 V N 3.991 123.849 119.914 -0.093 0.000 2.581 99 V HA 0.588 4.701 4.120 -0.011 0.000 0.303 99 V C -0.518 175.606 176.094 0.049 0.000 1.041 99 V CA -0.731 61.529 62.300 -0.066 0.000 0.907 99 V CB 1.434 33.178 31.823 -0.131 0.000 0.994 99 V HN 0.667 nan 8.190 nan 0.000 0.442 100 Y N 0.521 120.849 120.300 0.045 0.000 2.634 100 Y HA 0.790 5.334 4.550 -0.010 0.000 0.340 100 Y C -0.860 175.093 175.900 0.090 0.000 1.058 100 Y CA -1.552 56.614 58.100 0.111 0.000 1.081 100 Y CB 1.545 40.153 38.460 0.247 0.000 1.295 100 Y HN 0.497 nan 8.280 nan 0.000 0.487 101 D N 2.227 122.779 120.400 0.254 0.000 2.392 101 D HA 0.188 4.822 4.640 -0.011 0.000 0.228 101 D C 0.972 177.396 176.300 0.207 0.000 1.074 101 D CA -0.592 53.478 54.000 0.117 0.000 0.838 101 D CB 1.149 42.023 40.800 0.123 0.000 1.067 101 D HN 0.795 nan 8.370 nan 0.000 0.511 102 I N 1.374 121.991 120.570 0.078 0.000 3.010 102 I HA -0.115 4.049 4.170 -0.011 0.000 0.271 102 I C 1.191 177.353 176.117 0.075 0.000 1.293 102 I CA 1.034 62.404 61.300 0.117 0.000 1.452 102 I CB -0.498 37.520 38.000 0.029 0.000 1.082 102 I HN 0.250 nan 8.210 nan 0.000 0.484 103 T N -3.492 111.106 114.554 0.073 0.000 3.086 103 T HA 0.117 4.460 4.350 -0.011 0.000 0.250 103 T C 0.506 175.256 174.700 0.084 0.000 1.074 103 T CA -0.185 61.951 62.100 0.060 0.000 0.988 103 T CB -0.072 68.825 68.868 0.048 0.000 0.988 103 T HN 0.355 nan 8.240 nan 0.000 0.530 104 D N 1.136 121.611 120.400 0.124 0.000 2.420 104 D HA 0.211 4.844 4.640 -0.011 0.000 0.255 104 D C 0.706 177.110 176.300 0.175 0.000 1.185 104 D CA -0.292 53.792 54.000 0.139 0.000 0.904 104 D CB 1.737 42.628 40.800 0.152 0.000 1.102 104 D HN 0.311 nan 8.370 nan 0.000 0.534 105 E N 2.467 122.750 120.200 0.137 0.000 2.171 105 E HA -0.268 4.075 4.350 -0.011 0.000 0.197 105 E C 1.647 178.363 176.600 0.193 0.000 0.997 105 E CA 1.107 57.602 56.400 0.159 0.000 0.810 105 E CB 0.357 30.122 29.700 0.108 0.000 0.738 105 E HN 0.156 nan 8.360 nan 0.000 0.467 106 R N 0.260 120.853 120.500 0.154 0.000 2.096 106 R HA -0.108 4.225 4.340 -0.011 0.000 0.235 106 R C 2.332 178.738 176.300 0.176 0.000 1.127 106 R CA 2.251 58.434 56.100 0.139 0.000 0.968 106 R CB -1.132 29.238 30.300 0.117 0.000 0.861 106 R HN 0.355 nan 8.270 nan 0.000 0.440 107 T N -2.182 112.509 114.554 0.227 0.000 2.915 107 T HA -0.120 4.224 4.350 -0.011 0.000 0.269 107 T C 1.752 176.635 174.700 0.304 0.000 1.071 107 T CA 1.074 63.345 62.100 0.285 0.000 1.132 107 T CB -0.484 68.563 68.868 0.299 0.000 0.878 107 T HN 0.235 nan 8.240 nan 0.000 0.479 108 F N 2.470 122.455 119.950 0.059 0.000 2.149 108 F HA 0.103 4.625 4.527 -0.008 0.000 0.294 108 F C 2.392 178.111 175.800 -0.136 0.000 1.095 108 F CA 1.339 59.200 58.000 -0.231 0.000 1.276 108 F CB -0.757 38.022 39.000 -0.369 0.000 1.023 108 F HN 0.103 nan 8.300 nan 0.000 0.480 109 T N 0.800 115.286 114.554 -0.113 0.000 2.833 109 T HA -0.172 4.171 4.350 -0.011 0.000 0.269 109 T C 1.569 176.198 174.700 -0.119 0.000 1.054 109 T CA 1.486 63.476 62.100 -0.183 0.000 1.135 109 T CB -0.382 68.471 68.868 -0.025 0.000 0.869 109 T HN 0.205 nan 8.240 nan 0.000 0.466 110 N N 1.066 119.775 118.700 0.015 0.000 2.512 110 N HA 0.059 4.792 4.740 -0.011 0.000 0.183 110 N C 1.573 177.209 175.510 0.208 0.000 1.073 110 N CA 0.219 53.325 53.050 0.094 0.000 0.911 110 N CB -0.279 38.329 38.487 0.202 0.000 0.964 110 N HN 0.303 nan 8.380 nan 0.000 0.447 111 I N 1.431 122.082 120.570 0.135 0.000 2.264 111 I HA -0.257 3.907 4.170 -0.011 0.000 0.248 111 I C 1.838 178.063 176.117 0.181 0.000 1.111 111 I CA 1.156 62.581 61.300 0.208 0.000 1.382 111 I CB -0.581 37.391 38.000 -0.048 0.000 1.060 111 I HN 0.176 nan 8.210 nan 0.000 0.418 112 K N 0.172 120.580 120.400 0.013 0.000 2.063 112 K HA -0.204 4.109 4.320 -0.011 0.000 0.208 112 K C 2.056 178.740 176.600 0.139 0.000 1.048 112 K CA 1.070 57.385 56.287 0.047 0.000 0.928 112 K CB -0.109 32.361 32.500 -0.050 0.000 0.713 112 K HN 0.341 nan 8.250 nan 0.000 0.442 113 Q N -0.362 119.471 119.800 0.056 0.000 2.123 113 Q HA -0.131 4.202 4.340 -0.011 0.000 0.199 113 Q C 1.892 177.903 176.000 0.019 0.000 0.966 113 Q CA 1.352 57.140 55.803 -0.024 0.000 0.845 113 Q CB -0.260 28.377 28.738 -0.168 0.000 0.907 113 Q HN 0.468 nan 8.270 nan 0.000 0.439 114 W N -0.049 121.336 121.300 0.142 0.000 2.363 114 W HA -0.181 4.473 4.660 -0.010 0.000 0.296 114 W C 2.035 178.696 176.519 0.237 0.000 1.212 114 W CA 0.480 57.939 57.345 0.190 0.000 1.260 114 W CB -0.470 29.100 29.460 0.184 0.000 1.131 114 W HN 0.109 nan 8.180 nan 0.000 0.530 115 F N 1.995 122.118 119.950 0.288 0.000 2.095 115 F HA -0.277 4.244 4.527 -0.010 0.000 0.298 115 F C 2.223 178.114 175.800 0.152 0.000 1.104 115 F CA 1.729 59.842 58.000 0.188 0.000 1.232 115 F CB -0.545 38.519 39.000 0.106 0.000 0.987 115 F HN -0.319 nan 8.300 nan 0.000 0.475 116 K N -0.311 120.156 120.400 0.111 0.000 2.009 116 K HA -0.136 4.177 4.320 -0.011 0.000 0.210 116 K C 2.024 178.605 176.600 -0.032 0.000 1.049 116 K CA 1.980 58.248 56.287 -0.031 0.000 0.929 116 K CB -1.587 30.922 32.500 0.016 0.000 0.714 116 K HN 0.254 nan 8.250 nan 0.000 0.440 117 T N 2.123 116.719 114.554 0.069 0.000 2.699 117 T HA -0.112 4.232 4.350 -0.011 0.000 0.268 117 T C 2.177 177.035 174.700 0.263 0.000 1.036 117 T CA 1.534 63.714 62.100 0.134 0.000 1.147 117 T CB -0.334 68.635 68.868 0.167 0.000 0.862 117 T HN -0.048 nan 8.240 nan 0.000 0.446 118 V N 2.519 122.637 119.914 0.340 0.000 2.295 118 V HA -0.169 3.944 4.120 -0.011 0.000 0.246 118 V C 2.365 178.524 176.094 0.108 0.000 1.049 118 V CA 1.506 64.028 62.300 0.370 0.000 1.024 118 V CB -0.579 31.357 31.823 0.188 0.000 0.648 118 V HN 0.486 nan 8.190 nan 0.000 0.447 119 N N 0.306 118.927 118.700 -0.131 0.000 2.289 119 N HA -0.156 4.577 4.740 -0.011 0.000 0.184 119 N C 1.702 177.125 175.510 -0.145 0.000 1.016 119 N CA 1.211 54.149 53.050 -0.187 0.000 0.872 119 N CB -0.176 38.124 38.487 -0.311 0.000 0.973 119 N HN 0.652 nan 8.380 nan 0.000 0.433 120 E N -0.692 119.388 120.200 -0.200 0.000 2.371 120 E HA -0.015 4.329 4.350 -0.011 0.000 0.194 120 E C 0.777 177.050 176.600 -0.546 0.000 1.012 120 E CA 0.626 56.787 56.400 -0.399 0.000 0.860 120 E CB 0.159 29.520 29.700 -0.564 0.000 0.811 120 E HN 0.523 nan 8.360 nan 0.000 0.502 121 H N -1.121 117.965 119.070 0.027 0.000 3.400 121 H HA 0.351 4.901 4.556 -0.011 0.000 0.251 121 H C 0.638 176.052 175.328 0.143 0.000 1.040 121 H CA 0.265 56.349 56.048 0.061 0.000 1.175 121 H CB 0.509 30.256 29.762 -0.026 0.000 1.487 121 H HN 0.032 nan 8.280 nan 0.000 0.505 122 A N 1.415 124.390 122.820 0.258 0.000 2.259 122 A HA 0.224 4.537 4.320 -0.011 0.000 0.278 122 A C 0.593 178.226 177.584 0.081 0.000 1.107 122 A CA -0.399 51.738 52.037 0.168 0.000 0.828 122 A CB 0.454 19.527 19.000 0.121 0.000 1.111 122 A HN 0.359 nan 8.150 nan 0.000 0.498 123 N N -0.573 118.164 118.700 0.061 0.000 2.285 123 N HA 0.071 4.804 4.740 -0.011 0.000 0.262 123 N C -0.192 175.335 175.510 0.027 0.000 1.299 123 N CA -0.338 52.735 53.050 0.038 0.000 0.930 123 N CB 0.306 38.815 38.487 0.036 0.000 1.157 123 N HN 0.660 nan 8.380 nan 0.000 0.532 124 D N 0.595 121.008 120.400 0.022 0.000 2.201 124 D HA -0.059 4.574 4.640 -0.011 0.000 0.209 124 D C 0.708 177.024 176.300 0.026 0.000 0.961 124 D CA 1.189 55.200 54.000 0.018 0.000 0.861 124 D CB -0.147 40.662 40.800 0.014 0.000 0.997 124 D HN 0.433 nan 8.370 nan 0.000 0.486 125 E N 0.867 121.085 120.200 0.029 0.000 2.463 125 E HA 0.180 4.523 4.350 -0.011 0.000 0.191 125 E C 0.028 176.652 176.600 0.039 0.000 1.083 125 E CA -0.178 56.242 56.400 0.034 0.000 0.872 125 E CB 0.019 29.738 29.700 0.032 0.000 0.966 125 E HN 0.152 nan 8.360 nan 0.000 0.491 126 A N 1.154 123.998 122.820 0.040 0.000 2.454 126 A HA 0.173 4.487 4.320 -0.011 0.000 0.260 126 A C 0.155 177.769 177.584 0.050 0.000 1.106 126 A CA -0.270 51.793 52.037 0.044 0.000 0.780 126 A CB 0.237 19.262 19.000 0.041 0.000 1.044 126 A HN 0.057 nan 8.150 nan 0.000 0.498 127 Q N 2.179 122.009 119.800 0.050 0.000 2.296 127 Q HA 0.535 4.869 4.340 -0.011 0.000 0.257 127 Q C -1.129 174.903 176.000 0.053 0.000 0.942 127 Q CA -0.065 55.770 55.803 0.053 0.000 0.939 127 Q CB 0.609 29.375 28.738 0.046 0.000 1.198 127 Q HN 0.577 nan 8.270 nan 0.000 0.429 128 L N 3.748 125.015 121.223 0.074 0.000 2.387 128 L HA 0.674 5.008 4.340 -0.011 0.000 0.266 128 L C -0.948 175.959 176.870 0.062 0.000 1.059 128 L CA -0.670 54.220 54.840 0.084 0.000 0.801 128 L CB 1.381 43.537 42.059 0.160 0.000 1.223 128 L HN 0.745 nan 8.230 nan 0.000 0.456 129 L N 1.591 122.842 121.223 0.047 0.000 2.588 129 L HA 0.539 4.872 4.340 -0.011 0.000 0.263 129 L C -1.777 175.117 176.870 0.040 0.000 0.935 129 L CA -0.378 54.474 54.840 0.020 0.000 0.891 129 L CB 1.740 43.763 42.059 -0.061 0.000 1.318 129 L HN 0.408 nan 8.230 nan 0.000 0.409 130 L N 5.711 127.002 121.223 0.113 0.000 2.289 130 L HA 0.799 5.132 4.340 -0.011 0.000 0.285 130 L C -1.152 175.795 176.870 0.128 0.000 1.049 130 L CA -0.118 54.850 54.840 0.215 0.000 0.804 130 L CB 1.609 43.903 42.059 0.391 0.000 1.195 130 L HN 0.435 nan 8.230 nan 0.000 0.428 131 V N 4.487 124.416 119.914 0.026 0.000 2.444 131 V HA 0.616 4.729 4.120 -0.011 0.000 0.294 131 V C 0.459 176.308 176.094 -0.408 0.000 1.022 131 V CA -0.512 61.653 62.300 -0.225 0.000 0.850 131 V CB 1.484 33.141 31.823 -0.278 0.000 0.992 131 V HN 0.895 nan 8.190 nan 0.000 0.426 132 G N 2.811 111.283 108.800 -0.548 0.000 2.404 132 G HA2 0.414 4.368 3.960 -0.011 0.000 0.316 132 G HA3 0.414 4.368 3.960 -0.011 0.000 0.316 132 G C -0.414 174.176 174.900 -0.516 0.000 1.074 132 G CA -0.312 44.228 45.100 -0.933 0.000 0.989 132 G HN 0.632 nan 8.290 nan 0.000 0.430 133 N N 1.285 119.715 118.700 -0.451 0.000 2.489 133 N HA 0.352 5.086 4.740 -0.011 0.000 0.284 133 N C 0.506 175.909 175.510 -0.178 0.000 1.158 133 N CA -0.515 52.378 53.050 -0.262 0.000 0.965 133 N CB 0.583 38.949 38.487 -0.203 0.000 1.195 133 N HN 0.518 nan 8.380 nan 0.000 0.506 134 K N -0.502 119.814 120.400 -0.141 0.000 3.330 134 K HA -0.136 4.177 4.320 -0.011 0.000 0.284 134 K C 0.300 176.843 176.600 -0.095 0.000 1.264 134 K CA 0.744 56.969 56.287 -0.102 0.000 0.832 134 K CB -2.342 30.124 32.500 -0.056 0.000 1.394 134 K HN 0.662 nan 8.250 nan 0.000 0.516 135 S N 0.266 115.897 115.700 -0.115 0.000 2.537 135 S HA -0.163 4.300 4.470 -0.011 0.000 0.240 135 S C 1.328 175.881 174.600 -0.078 0.000 0.981 135 S CA 1.304 59.449 58.200 -0.092 0.000 0.948 135 S CB -0.202 62.935 63.200 -0.105 0.000 0.759 135 S HN 0.511 nan 8.310 nan 0.000 0.531 136 D N -0.015 120.331 120.400 -0.090 0.000 2.355 136 D HA -0.010 4.624 4.640 -0.011 0.000 0.218 136 D C 0.337 176.604 176.300 -0.055 0.000 1.004 136 D CA 0.088 54.039 54.000 -0.082 0.000 0.880 136 D CB -0.116 40.615 40.800 -0.116 0.000 0.911 136 D HN 0.324 nan 8.370 nan 0.000 0.528 137 M N 1.549 121.124 119.600 -0.043 0.000 2.146 137 M HA 0.160 4.634 4.480 -0.011 0.000 0.357 137 M C 0.986 177.278 176.300 -0.014 0.000 1.261 137 M CA -0.078 55.210 55.300 -0.021 0.000 1.106 137 M CB 1.308 33.903 32.600 -0.008 0.000 1.612 137 M HN -0.058 nan 8.290 nan 0.000 0.470 138 E N 0.917 121.112 120.200 -0.008 0.000 2.347 138 E HA -0.097 4.246 4.350 -0.011 0.000 0.196 138 E C 1.076 177.676 176.600 0.000 0.000 1.008 138 E CA 1.207 57.604 56.400 -0.006 0.000 0.852 138 E CB -0.000 29.698 29.700 -0.004 0.000 0.783 138 E HN 0.786 nan 8.360 nan 0.000 0.505 139 T N -0.447 114.110 114.554 0.005 0.000 3.252 139 T HA -0.007 4.337 4.350 -0.011 0.000 0.250 139 T C 0.849 175.557 174.700 0.012 0.000 1.123 139 T CA -0.382 61.726 62.100 0.012 0.000 1.006 139 T CB -0.203 68.677 68.868 0.021 0.000 0.992 139 T HN 0.023 nan 8.240 nan 0.000 0.547 140 R N 0.766 121.268 120.500 0.004 0.000 2.619 140 R HA 0.073 4.407 4.340 -0.011 0.000 0.268 140 R C -0.025 176.276 176.300 0.001 0.000 0.990 140 R CA 0.340 56.441 56.100 0.002 0.000 1.092 140 R CB 0.353 30.648 30.300 -0.007 0.000 0.935 140 R HN 0.172 nan 8.270 nan 0.000 0.415 141 V N 4.176 124.089 119.914 -0.000 0.000 3.497 141 V HA 0.087 4.201 4.120 -0.011 0.000 0.272 141 V C -0.404 175.661 176.094 -0.048 0.000 1.474 141 V CA -0.036 62.259 62.300 -0.009 0.000 1.025 141 V CB 1.373 33.204 31.823 0.013 0.000 0.820 141 V HN 0.506 nan 8.190 nan 0.000 0.437 142 V N 2.250 122.118 119.914 -0.076 0.000 2.347 142 V HA 0.423 4.537 4.120 -0.011 0.000 0.280 142 V C 0.592 176.599 176.094 -0.146 0.000 1.021 142 V CA -0.332 61.841 62.300 -0.212 0.000 0.847 142 V CB 1.442 33.050 31.823 -0.358 0.000 0.990 142 V HN 0.549 nan 8.190 nan 0.000 0.444 143 T N 2.454 116.917 114.554 -0.151 0.000 2.868 143 T HA 0.475 4.819 4.350 -0.011 0.000 0.292 143 T C 1.414 176.079 174.700 -0.058 0.000 1.028 143 T CA 0.149 62.201 62.100 -0.079 0.000 1.059 143 T CB 1.615 70.445 68.868 -0.064 0.000 0.991 143 T HN 0.743 nan 8.240 nan 0.000 0.531 144 A N 1.288 124.117 122.820 0.016 0.000 1.933 144 A HA -0.077 4.237 4.320 -0.011 0.000 0.218 144 A C 2.005 179.593 177.584 0.006 0.000 1.175 144 A CA 1.669 53.769 52.037 0.105 0.000 0.628 144 A CB -0.985 18.092 19.000 0.128 0.000 0.814 144 A HN 0.903 nan 8.150 nan 0.000 0.444 145 D N -0.465 119.916 120.400 -0.030 0.000 2.144 145 D HA -0.145 4.488 4.640 -0.011 0.000 0.199 145 D C 2.115 178.346 176.300 -0.116 0.000 0.984 145 D CA 1.317 55.281 54.000 -0.061 0.000 0.834 145 D CB -0.398 40.380 40.800 -0.038 0.000 0.955 145 D HN 0.624 nan 8.370 nan 0.000 0.465 146 Q N -0.100 119.618 119.800 -0.136 0.000 2.124 146 Q HA -0.052 4.281 4.340 -0.011 0.000 0.202 146 Q C 2.238 178.149 176.000 -0.149 0.000 0.977 146 Q CA 1.338 57.055 55.803 -0.143 0.000 0.850 146 Q CB -0.196 28.381 28.738 -0.269 0.000 0.901 146 Q HN 0.304 nan 8.270 nan 0.000 0.429 147 G N 0.549 109.153 108.800 -0.326 0.000 2.403 147 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.216 147 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.216 147 G C 1.033 175.317 174.900 -1.026 0.000 1.154 147 G CA 0.473 45.255 45.100 -0.530 0.000 0.784 147 G HN 0.297 nan 8.290 nan 0.000 0.538 148 E N 0.480 120.158 120.200 -0.870 0.000 2.077 148 E HA -0.026 4.318 4.350 -0.011 0.000 0.193 148 E C 2.892 179.325 176.600 -0.279 0.000 0.989 148 E CA 0.808 56.885 56.400 -0.538 0.000 0.800 148 E CB -0.144 29.441 29.700 -0.192 0.000 0.746 148 E HN 0.401 nan 8.360 nan 0.000 0.452 149 A N 1.069 123.772 122.820 -0.195 0.000 1.902 149 A HA -0.161 4.153 4.320 -0.011 0.000 0.217 149 A C 2.148 179.664 177.584 -0.114 0.000 1.181 149 A CA 1.016 52.987 52.037 -0.110 0.000 0.623 149 A CB -0.508 18.453 19.000 -0.064 0.000 0.818 149 A HN 0.238 nan 8.150 nan 0.000 0.443 150 L N -0.210 120.947 121.223 -0.111 0.000 2.083 150 L HA -0.038 4.295 4.340 -0.011 0.000 0.209 150 L C 2.611 179.375 176.870 -0.177 0.000 1.083 150 L CA 2.101 56.851 54.840 -0.150 0.000 0.752 150 L CB -0.808 41.146 42.059 -0.174 0.000 0.899 150 L HN 0.339 nan 8.230 nan 0.000 0.433 151 A N -0.483 122.233 122.820 -0.174 0.000 1.902 151 A HA -0.221 4.092 4.320 -0.011 0.000 0.217 151 A C 2.300 179.831 177.584 -0.088 0.000 1.181 151 A CA 1.920 53.897 52.037 -0.101 0.000 0.623 151 A CB -0.485 18.491 19.000 -0.040 0.000 0.818 151 A HN 0.522 nan 8.150 nan 0.000 0.443 152 K N -0.554 119.794 120.400 -0.087 0.000 2.097 152 K HA -0.166 4.147 4.320 -0.011 0.000 0.206 152 K C 2.087 178.642 176.600 -0.074 0.000 1.049 152 K CA 1.418 57.670 56.287 -0.059 0.000 0.933 152 K CB -0.136 32.334 32.500 -0.049 0.000 0.717 152 K HN 0.707 nan 8.250 nan 0.000 0.442 153 E N 1.180 121.317 120.200 -0.106 0.000 2.106 153 E HA -0.140 4.204 4.350 -0.011 0.000 0.192 153 E C 1.790 178.288 176.600 -0.169 0.000 0.984 153 E CA 0.704 57.034 56.400 -0.117 0.000 0.806 153 E CB 0.122 29.745 29.700 -0.128 0.000 0.750 153 E HN 0.245 nan 8.360 nan 0.000 0.458 154 L N -0.828 120.235 121.223 -0.267 0.000 2.418 154 L HA 0.174 4.508 4.340 -0.011 0.000 0.218 154 L C 1.482 178.220 176.870 -0.220 0.000 1.125 154 L CA 0.494 55.043 54.840 -0.485 0.000 0.835 154 L CB 0.116 41.698 42.059 -0.794 0.000 0.953 154 L HN 0.387 nan 8.230 nan 0.000 0.454 155 G N 1.613 110.356 108.800 -0.096 0.000 2.149 155 G HA2 -0.254 3.699 3.960 -0.011 0.000 0.235 155 G HA3 -0.254 3.699 3.960 -0.011 0.000 0.235 155 G C 0.123 175.044 174.900 0.035 0.000 1.018 155 G CA 0.432 45.531 45.100 -0.002 0.000 0.728 155 G HN 0.450 nan 8.290 nan 0.000 0.508 156 I N -2.922 117.659 120.570 0.018 0.000 2.892 156 I HA 0.827 4.991 4.170 -0.011 0.000 0.306 156 I C -2.130 174.036 176.117 0.082 0.000 1.078 156 I CA -3.184 58.155 61.300 0.066 0.000 1.032 156 I CB 2.067 40.123 38.000 0.094 0.000 1.229 156 I HN -0.101 nan 8.210 nan 0.000 0.435 157 P HA 0.200 nan 4.420 nan 0.000 0.271 157 P C -1.321 176.092 177.300 0.187 0.000 1.233 157 P CA 0.279 63.443 63.100 0.106 0.000 0.789 157 P CB 0.685 32.419 31.700 0.056 0.000 0.951 158 F N 1.339 121.290 119.950 0.001 0.000 2.601 158 F HA 0.728 5.249 4.527 -0.011 0.000 0.309 158 F C -1.338 174.452 175.800 -0.017 0.000 1.089 158 F CA -1.070 56.935 58.000 0.009 0.000 0.940 158 F CB 1.481 40.504 39.000 0.038 0.000 1.273 158 F HN 0.262 nan 8.300 nan 0.000 0.450 159 I N 3.619 123.512 120.570 -1.128 0.000 2.828 159 I HA 0.299 4.463 4.170 -0.011 0.000 0.295 159 I C -1.715 173.774 176.117 -1.047 0.000 1.459 159 I CA -0.339 60.413 61.300 -0.913 0.000 1.015 159 I CB 2.200 39.934 38.000 -0.443 0.000 1.345 159 I HN 0.665 nan 8.210 nan 0.000 0.449 160 E N 4.039 123.814 120.200 -0.707 0.000 2.191 160 E HA 0.599 4.943 4.350 -0.011 0.000 0.274 160 E C -1.115 175.292 176.600 -0.322 0.000 0.948 160 E CA -0.509 55.614 56.400 -0.462 0.000 0.802 160 E CB 2.114 31.659 29.700 -0.258 0.000 1.137 160 E HN 0.615 nan 8.360 nan 0.000 0.397 161 S N 0.761 116.291 115.700 -0.283 0.000 2.685 161 S HA 0.640 5.103 4.470 -0.011 0.000 0.282 161 S C -0.842 173.643 174.600 -0.192 0.000 1.159 161 S CA -0.853 57.210 58.200 -0.230 0.000 0.833 161 S CB 1.981 65.034 63.200 -0.245 0.000 1.151 161 S HN 0.252 nan 8.310 nan 0.000 0.485 162 S N -0.439 115.156 115.700 -0.176 0.000 2.673 162 S HA 0.597 5.060 4.470 -0.011 0.000 0.256 162 S C 0.545 175.023 174.600 -0.203 0.000 1.141 162 S CA -0.108 57.982 58.200 -0.184 0.000 1.109 162 S CB 0.636 63.728 63.200 -0.179 0.000 1.101 162 S HN 1.330 nan 8.310 nan 0.000 0.471 163 A N 4.588 127.293 122.820 -0.193 0.000 2.067 163 A HA -0.002 4.312 4.320 -0.011 0.000 0.219 163 A C 1.955 179.285 177.584 -0.424 0.000 1.158 163 A CA 1.520 53.460 52.037 -0.161 0.000 0.661 163 A CB -0.299 18.704 19.000 0.005 0.000 0.801 163 A HN 0.772 nan 8.150 nan 0.000 0.452 164 K N -0.413 119.528 120.400 -0.766 0.000 1.991 164 K HA -0.091 4.222 4.320 -0.011 0.000 0.207 164 K C 0.926 177.175 176.600 -0.586 0.000 1.045 164 K CA 1.467 56.986 56.287 -1.280 0.000 0.937 164 K CB -0.123 31.706 32.500 -1.118 0.000 0.720 164 K HN 0.361 nan 8.250 nan 0.000 0.438 165 N N 1.439 119.925 118.700 -0.357 0.000 2.398 165 N HA -0.047 4.687 4.740 -0.011 0.000 0.188 165 N C -0.887 174.526 175.510 -0.161 0.000 1.122 165 N CA 0.668 53.592 53.050 -0.211 0.000 0.866 165 N CB 0.051 38.443 38.487 -0.159 0.000 0.970 165 N HN 0.289 nan 8.380 nan 0.000 0.462 166 D N 0.807 121.101 120.400 -0.177 0.000 2.746 166 D HA -0.174 4.460 4.640 -0.011 0.000 0.241 166 D C -1.574 174.663 176.300 -0.104 0.000 1.140 166 D CA 0.604 54.534 54.000 -0.117 0.000 0.707 166 D CB -0.890 39.862 40.800 -0.080 0.000 1.034 166 D HN 0.095 nan 8.370 nan 0.000 0.423 167 D N 1.518 121.844 120.400 -0.122 0.000 2.391 167 D HA 0.316 4.950 4.640 -0.011 0.000 0.245 167 D C 0.919 177.138 176.300 -0.135 0.000 1.069 167 D CA -0.524 53.407 54.000 -0.115 0.000 0.831 167 D CB 0.921 41.652 40.800 -0.115 0.000 1.204 167 D HN 0.206 nan 8.370 nan 0.000 0.503 168 N N 0.845 119.466 118.700 -0.132 0.000 2.753 168 N HA -0.165 4.569 4.740 -0.011 0.000 0.251 168 N C 1.169 176.561 175.510 -0.196 0.000 1.097 168 N CA 0.512 53.463 53.050 -0.165 0.000 0.786 168 N CB -1.048 37.324 38.487 -0.191 0.000 1.137 168 N HN 0.248 nan 8.380 nan 0.000 0.566 169 V N 0.415 120.238 119.914 -0.152 0.000 2.283 169 V HA -0.165 3.948 4.120 -0.011 0.000 0.243 169 V C 2.097 178.098 176.094 -0.154 0.000 1.039 169 V CA 1.870 64.099 62.300 -0.119 0.000 1.016 169 V CB -0.223 31.592 31.823 -0.015 0.000 0.650 169 V HN 0.359 nan 8.190 nan 0.000 0.449 170 N N 0.261 118.857 118.700 -0.172 0.000 2.120 170 N HA -0.174 4.559 4.740 -0.011 0.000 0.188 170 N C 1.840 176.992 175.510 -0.597 0.000 1.024 170 N CA 1.384 54.185 53.050 -0.415 0.000 0.852 170 N CB -0.307 37.867 38.487 -0.522 0.000 1.003 170 N HN 0.526 nan 8.380 nan 0.000 0.424 171 E N 1.001 120.985 120.200 -0.359 0.000 2.130 171 E HA -0.100 4.244 4.350 -0.011 0.000 0.196 171 E C 2.016 178.470 176.600 -0.244 0.000 0.998 171 E CA 0.548 56.817 56.400 -0.218 0.000 0.806 171 E CB -0.260 29.349 29.700 -0.152 0.000 0.738 171 E HN 0.389 nan 8.360 nan 0.000 0.459 172 I N -0.303 120.035 120.570 -0.387 0.000 2.127 172 I HA -0.303 3.860 4.170 -0.011 0.000 0.241 172 I C 1.711 177.469 176.117 -0.599 0.000 1.075 172 I CA 1.311 62.281 61.300 -0.550 0.000 1.334 172 I CB -0.210 37.286 38.000 -0.839 0.000 1.040 172 I HN 0.093 nan 8.210 nan 0.000 0.405 173 F N -0.549 119.134 119.950 -0.444 0.000 2.206 173 F HA -0.130 4.390 4.527 -0.012 0.000 0.298 173 F C 2.191 178.000 175.800 0.014 0.000 1.090 173 F CA 0.941 58.721 58.000 -0.367 0.000 1.323 173 F CB -0.691 37.733 39.000 -0.960 0.000 1.028 173 F HN -0.061 nan 8.300 nan 0.000 0.492 174 F N 0.874 120.832 119.950 0.013 0.000 2.102 174 F HA -0.181 4.340 4.527 -0.009 0.000 0.298 174 F C 2.884 178.688 175.800 0.006 0.000 1.105 174 F CA 1.642 59.671 58.000 0.050 0.000 1.239 174 F CB -1.905 37.130 39.000 0.057 0.000 0.991 174 F HN 0.071 nan 8.300 nan 0.000 0.474 175 T N -1.046 113.604 114.554 0.160 0.000 2.746 175 T HA -0.189 4.154 4.350 -0.011 0.000 0.267 175 T C 2.063 176.785 174.700 0.037 0.000 1.039 175 T CA 1.204 63.343 62.100 0.064 0.000 1.142 175 T CB -0.961 67.906 68.868 -0.001 0.000 0.866 175 T HN 0.162 nan 8.240 nan 0.000 0.444 176 L N 1.752 122.979 121.223 0.007 0.000 2.046 176 L HA 0.251 4.584 4.340 -0.011 0.000 0.208 176 L C 2.849 179.753 176.870 0.057 0.000 1.077 176 L CA 1.720 56.564 54.840 0.007 0.000 0.747 176 L CB -1.214 40.822 42.059 -0.039 0.000 0.896 176 L HN 0.367 nan 8.230 nan 0.000 0.432 177 A N -0.485 122.394 122.820 0.099 0.000 1.877 177 A HA -0.232 4.082 4.320 -0.011 0.000 0.216 177 A C 2.310 179.934 177.584 0.067 0.000 1.186 177 A CA 1.966 54.065 52.037 0.103 0.000 0.620 177 A CB -0.518 18.566 19.000 0.141 0.000 0.822 177 A HN 0.493 nan 8.150 nan 0.000 0.443 178 K N -0.268 120.168 120.400 0.060 0.000 2.063 178 K HA -0.098 4.215 4.320 -0.011 0.000 0.208 178 K C 1.881 178.502 176.600 0.035 0.000 1.048 178 K CA 1.517 57.827 56.287 0.037 0.000 0.928 178 K CB -0.453 32.069 32.500 0.036 0.000 0.713 178 K HN 0.470 nan 8.250 nan 0.000 0.442 179 L N 0.736 121.982 121.223 0.037 0.000 2.017 179 L HA -0.196 4.137 4.340 -0.011 0.000 0.208 179 L C 2.407 179.299 176.870 0.037 0.000 1.073 179 L CA 1.242 56.102 54.840 0.034 0.000 0.745 179 L CB -0.473 41.606 42.059 0.032 0.000 0.894 179 L HN 0.192 nan 8.230 nan 0.000 0.432 180 I N -0.586 120.010 120.570 0.044 0.000 2.226 180 I HA -0.290 3.873 4.170 -0.011 0.000 0.245 180 I C 2.683 178.825 176.117 0.042 0.000 1.100 180 I CA 1.019 62.347 61.300 0.047 0.000 1.374 180 I CB -0.206 37.829 38.000 0.059 0.000 1.057 180 I HN 0.306 nan 8.210 nan 0.000 0.413 181 Q N 1.371 121.194 119.800 0.039 0.000 2.079 181 Q HA -0.219 4.115 4.340 -0.011 0.000 0.200 181 Q C 1.935 177.951 176.000 0.025 0.000 0.974 181 Q CA 1.738 57.560 55.803 0.031 0.000 0.840 181 Q CB -0.146 28.607 28.738 0.024 0.000 0.898 181 Q HN 0.430 nan 8.270 nan 0.000 0.430 182 E N -0.412 119.802 120.200 0.024 0.000 2.118 182 E HA -0.191 4.152 4.350 -0.011 0.000 0.195 182 E C 1.832 178.445 176.600 0.023 0.000 0.992 182 E CA 0.881 57.294 56.400 0.021 0.000 0.804 182 E CB 0.024 29.737 29.700 0.022 0.000 0.741 182 E HN 0.109 nan 8.360 nan 0.000 0.458 183 K N 0.647 121.064 120.400 0.027 0.000 2.097 183 K HA -0.120 4.193 4.320 -0.011 0.000 0.205 183 K C 2.001 178.617 176.600 0.026 0.000 1.050 183 K CA 0.645 56.949 56.287 0.028 0.000 0.938 183 K CB -0.080 32.439 32.500 0.033 0.000 0.718 183 K HN 0.126 nan 8.250 nan 0.000 0.442 184 I N 1.485 122.072 120.570 0.027 0.000 2.113 184 I HA -0.249 3.915 4.170 -0.011 0.000 0.238 184 I C 0.604 176.733 176.117 0.021 0.000 1.070 184 I CA 1.364 62.680 61.300 0.026 0.000 1.332 184 I CB -1.194 36.823 38.000 0.028 0.000 1.044 184 I HN 0.056 nan 8.210 nan 0.000 0.402 185 D N 1.619 122.030 120.400 0.019 0.000 2.801 185 D HA 0.047 4.681 4.640 -0.011 0.000 0.249 185 D C -0.026 176.283 176.300 0.015 0.000 1.273 185 D CA 0.328 54.337 54.000 0.015 0.000 0.953 185 D CB -0.027 40.781 40.800 0.013 0.000 1.134 185 D HN 0.175 nan 8.370 nan 0.000 0.449 186 S N 0.000 115.710 115.700 0.016 0.000 2.498 186 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 186 S CA 0.000 58.209 58.200 0.016 0.000 1.107 186 S CB 0.000 63.210 63.200 0.017 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517