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 1f2t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLERVTVKN FRSHSDTVVE FKEGINLIIG QNGSGKSSLL DAILVGLYWP DATA SEQUENCE LRIKDIKKDE FTKVGARDTY IDLIFEKDGT KYRITRRFLK XXXXGEIHAM DATA SEQUENCE KRLVGNEWKH VTEPSSKAIS AFMEKLIPYN IFLNAIYIRQ GQIDAILES 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.392 176.300 0.154 0.000 1.140 1 M CA 0.000 55.411 55.300 0.185 0.000 0.988 1 M CB 0.000 32.709 32.600 0.182 0.000 1.302 2 K N 4.563 125.084 120.400 0.202 0.000 2.535 2 K HA 0.626 4.947 4.320 0.001 0.000 0.251 2 K C -1.964 174.753 176.600 0.195 0.000 0.942 2 K CA -0.667 55.710 56.287 0.150 0.000 0.798 2 K CB 1.903 34.485 32.500 0.136 0.000 1.267 2 K HN 0.779 nan 8.250 nan 0.000 0.434 3 L N 3.558 124.840 121.223 0.098 0.000 2.350 3 L HA 0.295 4.636 4.340 0.001 0.000 0.275 3 L C 1.109 178.133 176.870 0.256 0.000 1.099 3 L CA -0.015 54.900 54.840 0.124 0.000 0.808 3 L CB 1.482 43.406 42.059 -0.225 0.000 1.149 3 L HN 0.897 nan 8.230 nan 0.000 0.442 4 E N 2.089 122.487 120.200 0.330 0.000 2.357 4 E HA 0.174 4.524 4.350 0.001 0.000 0.202 4 E C 0.272 177.066 176.600 0.323 0.000 0.855 4 E CA -0.115 56.466 56.400 0.302 0.000 1.048 4 E CB 1.028 30.858 29.700 0.217 0.000 1.037 4 E HN 0.522 nan 8.360 nan 0.000 0.499 5 R N 0.588 121.273 120.500 0.307 0.000 2.561 5 R HA 0.391 4.732 4.340 0.001 0.000 0.266 5 R C -2.240 174.173 176.300 0.189 0.000 1.091 5 R CA -0.443 55.770 56.100 0.188 0.000 0.927 5 R CB 2.348 32.707 30.300 0.098 0.000 1.240 5 R HN 0.063 nan 8.270 nan 0.000 0.449 6 V N 3.234 123.229 119.914 0.135 0.000 2.588 6 V HA 0.618 4.739 4.120 0.001 0.000 0.304 6 V C -1.137 174.973 176.094 0.026 0.000 1.042 6 V CA -0.137 62.224 62.300 0.102 0.000 0.877 6 V CB 2.324 34.254 31.823 0.179 0.000 0.996 6 V HN 0.856 nan 8.190 nan 0.000 0.425 7 T N 5.883 120.449 114.554 0.021 0.000 2.812 7 T HA 0.666 5.017 4.350 0.001 0.000 0.282 7 T C -0.941 173.797 174.700 0.062 0.000 0.990 7 T CA -0.367 61.771 62.100 0.064 0.000 0.960 7 T CB 1.493 70.448 68.868 0.145 0.000 0.948 7 T HN 0.527 nan 8.240 nan 0.000 0.438 8 V N 4.355 124.317 119.914 0.080 0.000 2.525 8 V HA 0.522 4.643 4.120 0.001 0.000 0.299 8 V C -0.491 175.717 176.094 0.191 0.000 1.034 8 V CA -0.926 61.429 62.300 0.092 0.000 0.863 8 V CB 1.848 33.654 31.823 -0.028 0.000 0.999 8 V HN 0.742 nan 8.190 nan 0.000 0.423 9 K N 3.258 123.806 120.400 0.246 0.000 2.397 9 K HA 0.476 4.797 4.320 0.001 0.000 0.253 9 K C 0.284 177.012 176.600 0.214 0.000 0.932 9 K CA -0.728 55.685 56.287 0.210 0.000 0.795 9 K CB 1.687 34.281 32.500 0.157 0.000 1.159 9 K HN 0.751 nan 8.250 nan 0.000 0.424 10 N N 2.232 121.044 118.700 0.187 0.000 2.754 10 N HA -0.219 4.521 4.740 0.001 0.000 0.248 10 N C -1.433 174.223 175.510 0.244 0.000 1.093 10 N CA 0.139 53.289 53.050 0.167 0.000 0.699 10 N CB -0.464 38.098 38.487 0.124 0.000 1.016 10 N HN 0.428 nan 8.380 nan 0.000 0.552 11 F N 1.810 121.820 119.950 0.099 0.000 2.445 11 F HA 0.491 5.018 4.527 0.000 0.000 0.348 11 F C 0.888 176.760 175.800 0.120 0.000 1.125 11 F CA -0.212 57.837 58.000 0.083 0.000 0.983 11 F CB 0.614 39.658 39.000 0.073 0.000 1.198 11 F HN 0.174 nan 8.300 nan 0.000 0.436 12 R N 1.330 121.637 120.500 -0.322 0.000 3.835 12 R HA -0.296 4.044 4.340 0.001 0.000 0.455 12 R C 1.378 177.558 176.300 -0.200 0.000 0.241 12 R CA 1.811 57.697 56.100 -0.358 0.000 1.439 12 R CB -1.743 28.180 30.300 -0.628 0.000 0.987 12 R HN 0.712 nan 8.270 nan 0.000 0.570 13 S N 1.828 117.365 115.700 -0.270 0.000 2.607 13 S HA -0.007 4.463 4.470 0.001 0.000 0.224 13 S C 0.524 174.954 174.600 -0.283 0.000 0.969 13 S CA 0.270 58.317 58.200 -0.256 0.000 0.927 13 S CB -0.177 62.859 63.200 -0.273 0.000 0.772 13 S HN 0.407 nan 8.310 nan 0.000 0.533 14 H N 2.832 121.899 119.070 -0.005 0.000 3.004 14 H HA 0.284 4.840 4.556 0.000 0.000 0.267 14 H C 1.274 176.641 175.328 0.066 0.000 1.165 14 H CA 0.513 56.593 56.048 0.054 0.000 1.450 14 H CB 1.027 30.863 29.762 0.123 0.000 1.488 14 H HN 0.556 nan 8.280 nan 0.000 0.478 15 S N 1.592 117.359 115.700 0.113 0.000 2.404 15 S HA -0.072 4.399 4.470 0.001 0.000 0.223 15 S C 0.597 175.256 174.600 0.098 0.000 1.040 15 S CA 0.326 58.578 58.200 0.086 0.000 0.957 15 S CB 0.552 63.776 63.200 0.040 0.000 0.826 15 S HN 0.511 nan 8.310 nan 0.000 0.491 16 D N 0.705 121.167 120.400 0.102 0.000 2.445 16 D HA 0.328 4.968 4.640 0.001 0.000 0.236 16 D C -1.641 174.717 176.300 0.097 0.000 1.315 16 D CA -0.048 54.004 54.000 0.086 0.000 0.924 16 D CB 1.097 41.922 40.800 0.042 0.000 1.447 16 D HN 0.118 nan 8.370 nan 0.000 0.532 17 T N 1.412 116.043 114.554 0.129 0.000 2.794 17 T HA 0.615 4.965 4.350 0.001 0.000 0.280 17 T C -0.313 174.418 174.700 0.051 0.000 0.987 17 T CA -0.511 61.657 62.100 0.113 0.000 0.993 17 T CB 1.752 70.736 68.868 0.193 0.000 0.939 17 T HN 0.056 nan 8.240 nan 0.000 0.449 18 V N 3.791 123.716 119.914 0.018 0.000 2.577 18 V HA 0.551 4.671 4.120 0.001 0.000 0.303 18 V C -0.674 175.375 176.094 -0.076 0.000 1.042 18 V CA -0.746 61.545 62.300 -0.016 0.000 0.872 18 V CB 2.066 33.885 31.823 -0.007 0.000 0.998 18 V HN 0.693 nan 8.190 nan 0.000 0.423 19 V N 3.991 123.811 119.914 -0.156 0.000 2.483 19 V HA 0.509 4.629 4.120 0.001 0.000 0.297 19 V C -0.435 175.360 176.094 -0.497 0.000 1.027 19 V CA -0.653 61.435 62.300 -0.352 0.000 0.855 19 V CB 2.049 33.574 31.823 -0.496 0.000 0.995 19 V HN 0.811 nan 8.190 nan 0.000 0.424 20 E N 4.005 123.961 120.200 -0.406 0.000 2.134 20 E HA 0.465 4.815 4.350 0.001 0.000 0.278 20 E C -1.241 175.162 176.600 -0.328 0.000 0.959 20 E CA -0.258 55.980 56.400 -0.269 0.000 0.783 20 E CB 1.866 31.508 29.700 -0.098 0.000 1.095 20 E HN 0.445 nan 8.360 nan 0.000 0.399 21 F N 1.895 121.874 119.950 0.048 0.000 2.399 21 F HA 0.385 4.914 4.527 0.004 0.000 0.334 21 F C 1.022 176.852 175.800 0.050 0.000 1.097 21 F CA -0.422 57.607 58.000 0.048 0.000 1.076 21 F CB 1.182 40.215 39.000 0.055 0.000 1.162 21 F HN 0.090 nan 8.300 nan 0.000 0.495 22 K N 0.187 120.728 120.400 0.235 0.000 2.261 22 K HA 0.338 4.659 4.320 0.001 0.000 0.242 22 K C -0.756 175.920 176.600 0.128 0.000 1.083 22 K CA -1.165 55.209 56.287 0.145 0.000 0.880 22 K CB 1.454 34.011 32.500 0.094 0.000 1.353 22 K HN 0.556 nan 8.250 nan 0.000 0.486 23 E N 0.094 120.349 120.200 0.091 0.000 2.408 23 E HA 0.244 4.595 4.350 0.001 0.000 0.259 23 E C 0.224 176.864 176.600 0.066 0.000 1.110 23 E CA 0.955 57.399 56.400 0.073 0.000 0.929 23 E CB 0.515 30.249 29.700 0.057 0.000 0.971 23 E HN 0.666 nan 8.360 nan 0.000 0.438 24 G N 1.917 110.750 108.800 0.055 0.000 2.632 24 G HA2 -0.263 3.698 3.960 0.001 0.000 0.224 24 G HA3 -0.263 3.698 3.960 0.001 0.000 0.224 24 G C -0.317 174.615 174.900 0.053 0.000 1.341 24 G CA -0.292 44.836 45.100 0.048 0.000 0.880 24 G HN 0.607 nan 8.290 nan 0.000 0.566 25 I N 2.162 122.761 120.570 0.048 0.000 2.363 25 I HA 0.171 4.341 4.170 0.001 0.000 0.292 25 I C 0.287 176.445 176.117 0.068 0.000 1.075 25 I CA -0.116 61.215 61.300 0.051 0.000 1.333 25 I CB 0.357 38.380 38.000 0.040 0.000 1.415 25 I HN 0.300 nan 8.210 nan 0.000 0.502 26 N N 7.441 126.195 118.700 0.092 0.000 2.485 26 N HA 0.267 5.008 4.740 0.001 0.000 0.243 26 N C -0.893 174.686 175.510 0.114 0.000 0.987 26 N CA -0.651 52.475 53.050 0.126 0.000 0.940 26 N CB 2.223 40.848 38.487 0.230 0.000 1.122 26 N HN 0.339 nan 8.380 nan 0.000 0.509 27 L N 4.261 125.535 121.223 0.086 0.000 2.276 27 L HA 0.494 4.835 4.340 0.001 0.000 0.286 27 L C -0.658 176.260 176.870 0.081 0.000 1.061 27 L CA -0.174 54.711 54.840 0.075 0.000 0.807 27 L CB 0.568 42.660 42.059 0.055 0.000 1.177 27 L HN 0.395 nan 8.230 nan 0.000 0.429 28 I N 7.054 127.678 120.570 0.091 0.000 2.359 28 I HA 0.348 4.519 4.170 0.001 0.000 0.284 28 I C -0.405 175.756 176.117 0.073 0.000 1.018 28 I CA -0.316 61.038 61.300 0.089 0.000 1.173 28 I CB 0.922 38.996 38.000 0.125 0.000 1.326 28 I HN 0.541 nan 8.210 nan 0.000 0.462 29 I N 4.938 125.542 120.570 0.057 0.000 2.498 29 I HA 0.829 5.000 4.170 0.001 0.000 0.301 29 I C 0.588 176.732 176.117 0.045 0.000 0.984 29 I CA -0.397 60.932 61.300 0.048 0.000 1.204 29 I CB 1.909 39.931 38.000 0.037 0.000 1.362 29 I HN 0.679 nan 8.210 nan 0.000 0.471 30 G N 3.771 112.595 108.800 0.041 0.000 2.377 30 G HA2 0.275 4.236 3.960 0.001 0.000 0.297 30 G HA3 0.275 4.236 3.960 0.001 0.000 0.297 30 G C -1.916 173.002 174.900 0.031 0.000 1.547 30 G CA -0.880 44.242 45.100 0.035 0.000 0.833 30 G HN 0.598 nan 8.290 nan 0.000 0.583 31 Q N 0.001 119.814 119.800 0.022 0.000 2.230 31 Q HA 0.421 4.762 4.340 0.001 0.000 0.248 31 Q C -0.121 175.889 176.000 0.016 0.000 0.915 31 Q CA -0.827 54.987 55.803 0.018 0.000 0.900 31 Q CB 1.498 30.242 28.738 0.011 0.000 1.229 31 Q HN 0.538 nan 8.270 nan 0.000 0.439 32 N N 0.653 119.363 118.700 0.017 0.000 2.217 32 N HA 0.096 4.837 4.740 0.001 0.000 0.268 32 N C 0.738 176.249 175.510 0.002 0.000 1.290 32 N CA 1.624 54.683 53.050 0.015 0.000 0.831 32 N CB 0.079 38.574 38.487 0.014 0.000 1.057 32 N HN 0.984 nan 8.380 nan 0.000 0.481 33 G N 0.303 109.100 108.800 -0.005 0.000 2.238 33 G HA2 -0.357 3.603 3.960 0.001 0.000 0.217 33 G HA3 -0.357 3.603 3.960 0.001 0.000 0.217 33 G C 1.176 176.054 174.900 -0.038 0.000 0.996 33 G CA 0.382 45.467 45.100 -0.025 0.000 0.632 33 G HN 0.673 nan 8.290 nan 0.000 0.503 34 S N 0.028 115.718 115.700 -0.017 0.000 2.370 34 S HA 0.299 4.770 4.470 0.001 0.000 0.226 34 S C 2.432 177.003 174.600 -0.048 0.000 1.033 34 S CA 2.243 60.432 58.200 -0.019 0.000 1.011 34 S CB -0.274 62.935 63.200 0.015 0.000 0.852 34 S HN 2.494 nan 8.310 nan 0.000 0.457 35 G N 1.591 110.376 108.800 -0.025 0.000 2.205 35 G HA2 -0.228 3.732 3.960 0.001 0.000 0.180 35 G HA3 -0.228 3.732 3.960 0.001 0.000 0.180 35 G C 0.729 175.753 174.900 0.207 0.000 1.004 35 G CA 0.359 45.444 45.100 -0.026 0.000 0.670 35 G HN 0.716 nan 8.290 nan 0.000 0.496 36 K N 0.449 120.934 120.400 0.142 0.000 2.148 36 K HA 0.086 4.406 4.320 0.001 0.000 0.204 36 K C 2.262 178.964 176.600 0.170 0.000 1.050 36 K CA 1.845 58.227 56.287 0.159 0.000 0.942 36 K CB -0.307 32.261 32.500 0.113 0.000 0.724 36 K HN 0.368 nan 8.250 nan 0.000 0.446 37 S N 1.387 117.176 115.700 0.149 0.000 2.355 37 S HA -0.124 4.347 4.470 0.001 0.000 0.222 37 S C 2.139 176.859 174.600 0.200 0.000 1.031 37 S CA 1.524 59.818 58.200 0.156 0.000 0.993 37 S CB -0.418 62.852 63.200 0.115 0.000 0.859 37 S HN 0.627 nan 8.310 nan 0.000 0.453 38 S N 1.226 117.058 115.700 0.220 0.000 2.453 38 S HA -0.003 4.467 4.470 0.001 0.000 0.231 38 S C 1.798 176.620 174.600 0.371 0.000 1.005 38 S CA 0.902 59.279 58.200 0.295 0.000 0.949 38 S CB -0.630 62.657 63.200 0.144 0.000 0.774 38 S HN 0.447 nan 8.310 nan 0.000 0.510 39 L N 0.869 122.262 121.223 0.284 0.000 2.017 39 L HA 0.047 4.388 4.340 0.001 0.000 0.208 39 L C 2.087 179.032 176.870 0.126 0.000 1.073 39 L CA 1.490 56.390 54.840 0.099 0.000 0.745 39 L CB -0.704 41.421 42.059 0.111 0.000 0.894 39 L HN 0.227 nan 8.230 nan 0.000 0.432 40 L N -0.315 120.994 121.223 0.144 0.000 2.083 40 L HA -0.194 4.147 4.340 0.001 0.000 0.209 40 L C 2.242 179.198 176.870 0.144 0.000 1.083 40 L CA 1.517 56.405 54.840 0.080 0.000 0.752 40 L CB -1.448 40.654 42.059 0.072 0.000 0.899 40 L HN 0.320 nan 8.230 nan 0.000 0.433 41 D N -0.493 120.053 120.400 0.243 0.000 2.144 41 D HA -0.124 4.517 4.640 0.001 0.000 0.199 41 D C 2.223 178.614 176.300 0.151 0.000 0.984 41 D CA 1.365 55.530 54.000 0.274 0.000 0.834 41 D CB 0.002 41.039 40.800 0.396 0.000 0.955 41 D HN 0.304 nan 8.370 nan 0.000 0.465 42 A N 0.556 123.448 122.820 0.120 0.000 1.930 42 A HA -0.112 4.208 4.320 0.001 0.000 0.217 42 A C 2.339 179.869 177.584 -0.090 0.000 1.175 42 A CA 0.736 52.699 52.037 -0.122 0.000 0.627 42 A CB -0.626 18.321 19.000 -0.089 0.000 0.815 42 A HN 0.192 nan 8.150 nan 0.000 0.443 43 I N -0.436 120.117 120.570 -0.027 0.000 2.286 43 I HA -0.243 3.927 4.170 0.001 0.000 0.248 43 I C 2.377 178.429 176.117 -0.108 0.000 1.115 43 I CA 0.951 62.208 61.300 -0.072 0.000 1.392 43 I CB -0.243 37.721 38.000 -0.061 0.000 1.065 43 I HN 0.304 nan 8.210 nan 0.000 0.418 44 L N -0.139 121.090 121.223 0.010 0.000 2.046 44 L HA -0.201 4.139 4.340 0.001 0.000 0.208 44 L C 2.584 179.506 176.870 0.087 0.000 1.077 44 L CA 1.124 56.030 54.840 0.110 0.000 0.747 44 L CB -0.405 41.827 42.059 0.288 0.000 0.896 44 L HN 0.096 nan 8.230 nan 0.000 0.432 45 V N -0.039 119.909 119.914 0.057 0.000 2.343 45 V HA -0.211 3.910 4.120 0.001 0.000 0.247 45 V C 2.624 178.744 176.094 0.042 0.000 1.051 45 V CA 1.944 64.308 62.300 0.107 0.000 1.036 45 V CB -1.187 30.584 31.823 -0.087 0.000 0.654 45 V HN 0.579 nan 8.190 nan 0.000 0.451 46 G N -0.108 108.639 108.800 -0.088 0.000 2.491 46 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 46 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 46 G C 1.569 176.352 174.900 -0.196 0.000 1.180 46 G CA 1.278 46.302 45.100 -0.127 0.000 0.774 46 G HN 0.478 nan 8.290 nan 0.000 0.562 47 L N -1.749 119.234 121.223 -0.399 0.000 2.095 47 L HA 0.120 4.460 4.340 0.001 0.000 0.204 47 L C 1.887 178.273 176.870 -0.806 0.000 1.080 47 L CA 0.691 55.054 54.840 -0.796 0.000 0.759 47 L CB -0.046 41.128 42.059 -1.475 0.000 0.914 47 L HN 0.197 nan 8.230 nan 0.000 0.439 48 Y N -2.607 117.633 120.300 -0.101 0.000 2.612 48 Y HA 0.122 4.673 4.550 0.001 0.000 0.250 48 Y C 0.597 176.445 175.900 -0.087 0.000 1.175 48 Y CA -1.536 56.487 58.100 -0.127 0.000 1.205 48 Y CB -0.197 38.125 38.460 -0.231 0.000 1.201 48 Y HN 0.115 nan 8.280 nan 0.000 0.532 49 W N 6.318 127.594 121.300 -0.041 0.000 2.193 49 W HA 0.116 4.777 4.660 0.002 0.000 0.338 49 W C -2.549 173.929 176.519 -0.069 0.000 1.310 49 W CA -1.138 56.196 57.345 -0.020 0.000 1.243 49 W CB 1.026 30.538 29.460 0.086 0.000 1.165 49 W HN 0.011 nan 8.180 nan 0.000 0.566 50 P HA 0.292 nan 4.420 nan 0.000 0.285 50 P C -1.063 175.721 177.300 -0.860 0.000 1.259 50 P CA -0.048 62.161 63.100 -1.485 0.000 0.794 50 P CB 1.561 32.565 31.700 -1.160 0.000 0.940 51 L N 0.108 120.805 121.223 -0.877 0.000 2.600 51 L HA 0.625 4.966 4.340 0.001 0.000 0.257 51 L C -0.481 176.195 176.870 -0.324 0.000 1.048 51 L CA -1.491 53.080 54.840 -0.449 0.000 0.869 51 L CB 2.365 44.234 42.059 -0.316 0.000 1.482 51 L HN 0.138 nan 8.230 nan 0.000 0.408 52 R N 2.158 122.569 120.500 -0.148 0.000 2.441 52 R HA 0.495 4.836 4.340 0.001 0.000 0.300 52 R C -1.377 174.966 176.300 0.071 0.000 1.284 52 R CA -0.198 55.879 56.100 -0.039 0.000 1.069 52 R CB -0.027 30.259 30.300 -0.023 0.000 1.087 52 R HN 0.523 nan 8.270 nan 0.000 0.519 53 I N 5.716 126.378 120.570 0.154 0.000 2.478 53 I HA 0.176 4.347 4.170 0.001 0.000 0.287 53 I C -0.060 176.197 176.117 0.233 0.000 1.042 53 I CA -0.944 60.488 61.300 0.219 0.000 1.067 53 I CB 1.767 39.927 38.000 0.267 0.000 1.233 53 I HN 0.567 nan 8.210 nan 0.000 0.431 54 K N 4.663 125.181 120.400 0.197 0.000 2.138 54 K HA 0.356 4.677 4.320 0.001 0.000 0.251 54 K C -0.318 176.418 176.600 0.226 0.000 1.015 54 K CA -0.370 56.020 56.287 0.172 0.000 0.917 54 K CB 0.921 33.488 32.500 0.113 0.000 1.021 54 K HN 0.524 nan 8.250 nan 0.000 0.485 55 D N -0.642 119.857 120.400 0.164 0.000 3.070 55 D HA -0.149 4.491 4.640 0.001 0.000 0.210 55 D C 0.595 177.028 176.300 0.221 0.000 1.103 55 D CA 0.681 54.780 54.000 0.165 0.000 0.980 55 D CB -0.793 40.052 40.800 0.075 0.000 1.100 55 D HN 0.486 nan 8.370 nan 0.000 0.423 56 I N 0.166 120.771 120.570 0.058 0.000 2.556 56 I HA -0.017 4.153 4.170 0.001 0.000 0.251 56 I C 1.019 176.925 176.117 -0.351 0.000 1.105 56 I CA 1.037 62.127 61.300 -0.350 0.000 1.436 56 I CB -0.115 37.424 38.000 -0.768 0.000 1.139 56 I HN -0.090 nan 8.210 nan 0.000 0.438 57 K N 2.381 122.701 120.400 -0.133 0.000 2.253 57 K HA 0.372 4.692 4.320 0.001 0.000 0.277 57 K C -0.511 176.120 176.600 0.051 0.000 1.053 57 K CA -0.139 56.151 56.287 0.005 0.000 0.892 57 K CB 1.189 33.761 32.500 0.120 0.000 1.102 57 K HN 0.063 nan 8.250 nan 0.000 0.469 58 K N 1.806 122.238 120.400 0.053 0.000 2.395 58 K HA 0.321 4.642 4.320 0.001 0.000 0.247 58 K C -1.233 175.389 176.600 0.037 0.000 0.973 58 K CA -1.011 55.314 56.287 0.064 0.000 0.828 58 K CB 1.763 34.305 32.500 0.071 0.000 1.272 58 K HN 0.371 nan 8.250 nan 0.000 0.439 59 D N 1.145 121.565 120.400 0.034 0.000 2.229 59 D HA 0.132 4.773 4.640 0.001 0.000 0.249 59 D C -0.901 175.281 176.300 -0.197 0.000 1.027 59 D CA -0.309 53.620 54.000 -0.119 0.000 0.923 59 D CB 1.252 41.945 40.800 -0.178 0.000 1.174 59 D HN 0.349 nan 8.370 nan 0.000 0.443 60 E N 1.234 121.211 120.200 -0.371 0.000 2.171 60 E HA 0.262 4.613 4.350 0.001 0.000 0.271 60 E C -0.649 175.632 176.600 -0.532 0.000 0.916 60 E CA -0.439 55.800 56.400 -0.268 0.000 0.774 60 E CB 0.647 30.268 29.700 -0.131 0.000 1.128 60 E HN 0.396 nan 8.360 nan 0.000 0.403 61 F N 1.741 121.701 119.950 0.016 0.000 2.767 61 F HA 0.218 4.746 4.527 0.001 0.000 0.323 61 F C 0.707 176.513 175.800 0.011 0.000 1.091 61 F CA -0.122 57.886 58.000 0.013 0.000 1.192 61 F CB 1.698 40.706 39.000 0.012 0.000 1.056 61 F HN 0.377 nan 8.300 nan 0.000 0.571 62 T N -1.117 113.522 114.554 0.142 0.000 2.840 62 T HA 0.253 4.604 4.350 0.001 0.000 0.317 62 T C 0.259 174.989 174.700 0.050 0.000 1.401 62 T CA -0.558 61.594 62.100 0.087 0.000 1.028 62 T CB 1.695 70.617 68.868 0.089 0.000 1.317 62 T HN -0.007 nan 8.240 nan 0.000 0.495 63 K N 1.047 121.467 120.400 0.033 0.000 2.366 63 K HA 0.198 4.519 4.320 0.001 0.000 0.198 63 K C 0.555 177.169 176.600 0.024 0.000 1.044 63 K CA 0.333 56.632 56.287 0.021 0.000 0.973 63 K CB 0.149 32.657 32.500 0.013 0.000 0.767 63 K HN 0.372 nan 8.250 nan 0.000 0.475 64 V N 1.511 121.443 119.914 0.030 0.000 2.529 64 V HA 0.043 4.164 4.120 0.001 0.000 0.292 64 V C 1.377 177.490 176.094 0.031 0.000 1.028 64 V CA 1.076 63.392 62.300 0.027 0.000 1.074 64 V CB 0.301 32.140 31.823 0.027 0.000 0.958 64 V HN 0.730 nan 8.190 nan 0.000 0.481 65 G N 4.019 112.834 108.800 0.024 0.000 2.189 65 G HA2 -0.202 3.759 3.960 0.001 0.000 0.267 65 G HA3 -0.202 3.759 3.960 0.001 0.000 0.267 65 G C 0.500 175.418 174.900 0.030 0.000 0.975 65 G CA 0.196 45.312 45.100 0.027 0.000 0.644 65 G HN 1.625 nan 8.290 nan 0.000 0.537 66 A N 0.368 123.204 122.820 0.027 0.000 2.476 66 A HA 0.672 4.993 4.320 0.001 0.000 0.275 66 A C 0.802 178.397 177.584 0.018 0.000 1.133 66 A CA 0.699 52.750 52.037 0.023 0.000 0.797 66 A CB 0.076 19.085 19.000 0.015 0.000 1.081 66 A HN 0.654 nan 8.150 nan 0.000 0.510 67 R N 2.037 122.553 120.500 0.026 0.000 2.680 67 R HA 0.313 4.654 4.340 0.001 0.000 0.269 67 R C -1.600 174.723 176.300 0.039 0.000 1.026 67 R CA -1.084 55.030 56.100 0.024 0.000 0.889 67 R CB 1.446 31.762 30.300 0.026 0.000 1.241 67 R HN 0.638 nan 8.270 nan 0.000 0.463 68 D N 1.048 121.468 120.400 0.034 0.000 2.362 68 D HA 0.091 4.732 4.640 0.001 0.000 0.242 68 D C -0.205 176.158 176.300 0.106 0.000 1.132 68 D CA 0.462 54.496 54.000 0.058 0.000 0.907 68 D CB 0.978 41.801 40.800 0.038 0.000 1.195 68 D HN 0.255 nan 8.370 nan 0.000 0.429 69 T N 1.642 116.284 114.554 0.147 0.000 2.771 69 T HA 0.260 4.611 4.350 0.001 0.000 0.291 69 T C -0.560 174.278 174.700 0.231 0.000 0.954 69 T CA -0.226 61.983 62.100 0.181 0.000 1.045 69 T CB 0.177 69.128 68.868 0.138 0.000 0.917 69 T HN 0.238 nan 8.240 nan 0.000 0.484 70 Y N 3.704 124.029 120.300 0.041 0.000 2.406 70 Y HA 0.672 5.222 4.550 0.001 0.000 0.340 70 Y C -1.457 174.424 175.900 -0.032 0.000 0.975 70 Y CA -1.263 56.826 58.100 -0.019 0.000 1.056 70 Y CB 0.999 39.439 38.460 -0.034 0.000 1.210 70 Y HN 0.570 nan 8.280 nan 0.000 0.448 71 I N 5.632 125.872 120.570 -0.550 0.000 2.512 71 I HA 0.272 4.443 4.170 0.001 0.000 0.287 71 I C -1.630 174.098 176.117 -0.648 0.000 1.069 71 I CA -0.616 60.411 61.300 -0.455 0.000 1.056 71 I CB 2.036 39.870 38.000 -0.276 0.000 1.229 71 I HN 0.619 nan 8.210 nan 0.000 0.429 72 D N 6.493 126.590 120.400 -0.505 0.000 2.502 72 D HA 0.612 5.252 4.640 0.001 0.000 0.249 72 D C -1.658 174.551 176.300 -0.152 0.000 1.092 72 D CA -0.345 53.431 54.000 -0.374 0.000 0.839 72 D CB 1.890 42.526 40.800 -0.274 0.000 1.264 72 D HN 0.274 nan 8.370 nan 0.000 0.511 73 L N 4.836 125.999 121.223 -0.100 0.000 2.381 73 L HA 0.613 4.954 4.340 0.001 0.000 0.274 73 L C -1.596 175.336 176.870 0.103 0.000 0.988 73 L CA -0.525 54.334 54.840 0.032 0.000 0.824 73 L CB 1.498 43.578 42.059 0.035 0.000 1.263 73 L HN 0.516 nan 8.230 nan 0.000 0.410 74 I N 6.071 126.729 120.570 0.147 0.000 2.404 74 I HA 0.570 4.740 4.170 0.001 0.000 0.293 74 I C -0.760 175.542 176.117 0.308 0.000 0.992 74 I CA -0.545 60.838 61.300 0.139 0.000 1.149 74 I CB 1.270 39.332 38.000 0.104 0.000 1.315 74 I HN 0.648 nan 8.210 nan 0.000 0.446 75 F N 3.513 123.556 119.950 0.155 0.000 2.745 75 F HA 0.727 5.254 4.527 0.001 0.000 0.316 75 F C -1.137 174.804 175.800 0.234 0.000 1.155 75 F CA -0.976 57.122 58.000 0.163 0.000 0.937 75 F CB 1.482 40.546 39.000 0.108 0.000 1.361 75 F HN 0.386 nan 8.300 nan 0.000 0.472 76 E N 1.442 121.840 120.200 0.331 0.000 2.293 76 E HA 0.496 4.847 4.350 0.001 0.000 0.270 76 E C -1.973 174.846 176.600 0.365 0.000 0.879 76 E CA -1.005 55.529 56.400 0.223 0.000 0.756 76 E CB 2.399 32.187 29.700 0.147 0.000 1.208 76 E HN 0.757 nan 8.360 nan 0.000 0.428 77 K N 3.340 123.952 120.400 0.354 0.000 2.588 77 K HA 0.166 4.487 4.320 0.001 0.000 0.250 77 K C -1.374 175.379 176.600 0.256 0.000 0.972 77 K CA -0.418 56.070 56.287 0.335 0.000 0.821 77 K CB 0.930 33.673 32.500 0.406 0.000 1.249 77 K HN 0.597 nan 8.250 nan 0.000 0.442 78 D N 3.251 123.752 120.400 0.169 0.000 2.708 78 D HA -0.195 4.446 4.640 0.001 0.000 0.236 78 D C 0.657 177.010 176.300 0.088 0.000 1.146 78 D CA 1.963 56.035 54.000 0.120 0.000 0.662 78 D CB -1.094 39.780 40.800 0.123 0.000 1.059 78 D HN 1.111 nan 8.370 nan 0.000 0.428 79 G N -1.573 107.268 108.800 0.068 0.000 2.199 79 G HA2 -0.307 3.654 3.960 0.001 0.000 0.254 79 G HA3 -0.307 3.654 3.960 0.001 0.000 0.254 79 G C 0.453 175.335 174.900 -0.029 0.000 0.982 79 G CA 0.633 45.746 45.100 0.021 0.000 0.632 79 G HN 0.536 nan 8.290 nan 0.000 0.529 80 T N 1.095 115.625 114.554 -0.039 0.000 2.794 80 T HA 0.545 4.896 4.350 0.001 0.000 0.280 80 T C -0.091 174.400 174.700 -0.348 0.000 0.987 80 T CA -0.424 61.537 62.100 -0.232 0.000 0.993 80 T CB 2.102 70.778 68.868 -0.319 0.000 0.939 80 T HN 0.338 nan 8.240 nan 0.000 0.449 81 K N 3.025 123.195 120.400 -0.384 0.000 2.227 81 K HA 0.393 4.713 4.320 0.001 0.000 0.280 81 K C -1.356 175.027 176.600 -0.362 0.000 1.041 81 K CA -0.437 55.693 56.287 -0.261 0.000 0.905 81 K CB 0.545 32.967 32.500 -0.130 0.000 1.068 81 K HN 0.552 nan 8.250 nan 0.000 0.470 82 Y N 1.891 122.058 120.300 -0.220 0.000 2.509 82 Y HA 0.439 4.990 4.550 0.001 0.000 0.341 82 Y C -0.024 175.660 175.900 -0.361 0.000 1.038 82 Y CA -0.880 57.031 58.100 -0.315 0.000 1.089 82 Y CB 1.915 39.844 38.460 -0.885 0.000 1.241 82 Y HN 0.469 nan 8.280 nan 0.000 0.468 83 R N 2.807 123.201 120.500 -0.178 0.000 2.515 83 R HA 0.636 4.976 4.340 0.001 0.000 0.291 83 R C -2.178 173.991 176.300 -0.219 0.000 1.046 83 R CA -0.379 55.481 56.100 -0.399 0.000 0.914 83 R CB 0.905 30.506 30.300 -1.165 0.000 1.191 83 R HN 0.803 nan 8.270 nan 0.000 0.435 84 I N 3.327 123.846 120.570 -0.086 0.000 2.378 84 I HA 0.347 4.517 4.170 0.001 0.000 0.291 84 I C -0.471 175.547 176.117 -0.165 0.000 0.992 84 I CA -0.640 60.618 61.300 -0.070 0.000 1.154 84 I CB 2.429 40.443 38.000 0.024 0.000 1.315 84 I HN 0.535 nan 8.210 nan 0.000 0.448 85 T N 6.165 120.600 114.554 -0.199 0.000 2.812 85 T HA 0.558 4.908 4.350 0.001 0.000 0.282 85 T C -0.414 174.096 174.700 -0.316 0.000 0.990 85 T CA -0.805 61.112 62.100 -0.304 0.000 0.960 85 T CB 1.315 70.028 68.868 -0.260 0.000 0.948 85 T HN 0.465 nan 8.240 nan 0.000 0.438 86 R N 1.887 122.119 120.500 -0.448 0.000 2.621 86 R HA 0.669 5.010 4.340 0.001 0.000 0.292 86 R C -0.632 175.278 176.300 -0.651 0.000 0.969 86 R CA -0.964 54.784 56.100 -0.588 0.000 0.887 86 R CB 2.648 32.684 30.300 -0.441 0.000 1.180 86 R HN 0.415 nan 8.270 nan 0.000 0.450 87 R N 2.939 122.941 120.500 -0.830 0.000 2.532 87 R HA 0.374 4.715 4.340 0.001 0.000 0.297 87 R C -1.512 174.340 176.300 -0.747 0.000 0.984 87 R CA -0.521 55.280 56.100 -0.498 0.000 0.884 87 R CB 1.042 31.212 30.300 -0.217 0.000 1.182 87 R HN 0.428 nan 8.270 nan 0.000 0.442 88 F N 5.578 125.397 119.950 -0.218 0.000 2.375 88 F HA 0.363 4.890 4.527 0.001 0.000 0.361 88 F C -0.079 175.664 175.800 -0.095 0.000 1.117 88 F CA -0.759 57.130 58.000 -0.185 0.000 1.037 88 F CB 1.281 40.145 39.000 -0.226 0.000 1.192 88 F HN 0.182 nan 8.300 nan 0.000 0.452 89 L N 4.152 125.393 121.223 0.031 0.000 2.313 89 L HA 0.464 4.805 4.340 0.001 0.000 0.282 89 L C 0.618 177.513 176.870 0.042 0.000 1.092 89 L CA -0.487 54.365 54.840 0.020 0.000 0.831 89 L CB -0.093 41.956 42.059 -0.015 0.000 1.159 89 L HN 0.700 nan 8.230 nan 0.000 0.442 96 E N -0.240 119.933 120.200 -0.046 0.000 2.367 96 E HA 0.652 5.003 4.350 0.001 0.000 0.273 96 E C -1.041 175.390 176.600 -0.281 0.000 0.903 96 E CA -0.856 55.404 56.400 -0.233 0.000 0.764 96 E CB 3.099 32.741 29.700 -0.097 0.000 1.252 96 E HN 0.396 nan 8.360 nan 0.000 0.446 97 I N 1.999 122.231 120.570 -0.564 0.000 2.499 97 I HA 0.344 4.515 4.170 0.001 0.000 0.288 97 I C -0.839 174.876 176.117 -0.670 0.000 1.048 97 I CA -0.664 60.395 61.300 -0.402 0.000 1.062 97 I CB 1.386 39.230 38.000 -0.259 0.000 1.238 97 I HN 0.337 nan 8.210 nan 0.000 0.426 98 H N 4.742 123.711 119.070 -0.168 0.000 2.771 98 H HA 0.777 5.334 4.556 0.001 0.000 0.361 98 H C -1.024 174.261 175.328 -0.071 0.000 1.108 98 H CA -0.857 55.099 56.048 -0.153 0.000 1.201 98 H CB 2.419 32.117 29.762 -0.108 0.000 1.681 98 H HN 0.691 nan 8.280 nan 0.000 0.534 99 A N 3.163 126.003 122.820 0.033 0.000 2.455 99 A HA 0.584 4.905 4.320 0.001 0.000 0.300 99 A C -0.977 176.608 177.584 0.002 0.000 1.040 99 A CA -0.740 51.335 52.037 0.063 0.000 0.697 99 A CB 2.137 21.166 19.000 0.049 0.000 1.265 99 A HN 0.675 nan 8.150 nan 0.000 0.407 100 M N 2.555 122.171 119.600 0.027 0.000 2.263 100 M HA 0.549 5.029 4.480 0.001 0.000 0.295 100 M C -1.418 174.862 176.300 -0.033 0.000 1.028 100 M CA -0.212 55.072 55.300 -0.026 0.000 0.921 100 M CB 1.450 34.027 32.600 -0.039 0.000 1.601 100 M HN 0.703 nan 8.290 nan 0.000 0.440 101 K N 3.415 123.793 120.400 -0.037 0.000 2.400 101 K HA 0.696 5.016 4.320 0.001 0.000 0.246 101 K C -1.287 175.453 176.600 0.234 0.000 0.995 101 K CA -1.040 55.275 56.287 0.047 0.000 0.840 101 K CB 2.839 35.347 32.500 0.014 0.000 1.293 101 K HN 0.762 nan 8.250 nan 0.000 0.445 102 R N 0.541 121.164 120.500 0.206 0.000 2.686 102 R HA 0.451 4.792 4.340 0.001 0.000 0.286 102 R C -1.149 175.114 176.300 -0.062 0.000 0.969 102 R CA -0.985 55.129 56.100 0.023 0.000 0.898 102 R CB 0.851 31.025 30.300 -0.211 0.000 1.183 102 R HN 0.367 nan 8.270 nan 0.000 0.456 103 L N 2.975 123.942 121.223 -0.427 0.000 2.385 103 L HA 0.255 4.596 4.340 0.001 0.000 0.281 103 L C -1.125 175.486 176.870 -0.432 0.000 1.106 103 L CA 0.031 54.393 54.840 -0.796 0.000 0.856 103 L CB 1.190 42.570 42.059 -1.131 0.000 1.186 103 L HN 0.534 nan 8.230 nan 0.000 0.453 104 V N 7.119 126.834 119.914 -0.332 0.000 2.376 104 V HA 0.736 4.857 4.120 0.001 0.000 0.287 104 V C 0.850 176.823 176.094 -0.201 0.000 1.015 104 V CA 0.270 62.444 62.300 -0.209 0.000 0.834 104 V CB 0.339 32.084 31.823 -0.130 0.000 1.001 104 V HN 1.120 nan 8.190 nan 0.000 0.428 105 G N 4.815 113.507 108.800 -0.180 0.000 2.561 105 G HA2 -0.349 3.611 3.960 0.001 0.000 0.289 105 G HA3 -0.349 3.611 3.960 0.001 0.000 0.289 105 G C 0.731 175.511 174.900 -0.199 0.000 1.169 105 G CA 1.016 46.024 45.100 -0.152 0.000 0.980 105 G HN 1.256 nan 8.290 nan 0.000 0.550 106 N N 0.908 119.503 118.700 -0.176 0.000 2.236 106 N HA 0.477 5.217 4.740 0.001 0.000 0.196 106 N C 0.633 175.998 175.510 -0.242 0.000 1.114 106 N CA 1.459 54.390 53.050 -0.198 0.000 0.859 106 N CB 0.129 38.542 38.487 -0.124 0.000 0.982 106 N HN 0.824 nan 8.380 nan 0.000 0.493 107 E N -1.081 118.975 120.200 -0.241 0.000 2.195 107 E HA 0.352 4.703 4.350 0.001 0.000 0.271 107 E C -1.314 175.126 176.600 -0.267 0.000 0.923 107 E CA -0.886 55.396 56.400 -0.197 0.000 0.790 107 E CB 1.456 31.102 29.700 -0.090 0.000 1.155 107 E HN 0.529 nan 8.360 nan 0.000 0.402 108 W N 2.511 123.752 121.300 -0.097 0.000 2.311 108 W HA 0.246 4.906 4.660 -0.000 0.000 0.310 108 W C 0.324 176.751 176.519 -0.152 0.000 1.274 108 W CA -0.278 56.989 57.345 -0.130 0.000 1.215 108 W CB 0.781 30.159 29.460 -0.137 0.000 1.227 108 W HN 0.074 nan 8.180 nan 0.000 0.523 109 K N 2.929 123.384 120.400 0.090 0.000 2.378 109 K HA 0.240 4.561 4.320 0.001 0.000 0.252 109 K C -0.498 176.100 176.600 -0.003 0.000 0.931 109 K CA -1.137 55.155 56.287 0.009 0.000 0.794 109 K CB 1.544 34.050 32.500 0.010 0.000 1.181 109 K HN 0.351 nan 8.250 nan 0.000 0.425 110 H N 1.867 120.953 119.070 0.026 0.000 3.034 110 H HA -0.056 4.501 4.556 0.002 0.000 0.324 110 H C 1.327 176.620 175.328 -0.057 0.000 1.015 110 H CA 0.384 56.421 56.048 -0.018 0.000 1.429 110 H CB 0.848 30.596 29.762 -0.024 0.000 1.429 110 H HN 0.474 nan 8.280 nan 0.000 0.585 111 V N 0.961 120.862 119.914 -0.021 0.000 3.174 111 V HA 0.111 4.232 4.120 0.001 0.000 0.254 111 V C 0.952 176.916 176.094 -0.217 0.000 1.120 111 V CA 1.260 63.442 62.300 -0.196 0.000 1.114 111 V CB 0.595 32.095 31.823 -0.539 0.000 0.756 111 V HN 0.665 nan 8.190 nan 0.000 0.467 112 T N -0.358 114.114 114.554 -0.136 0.000 2.665 112 T HA 0.253 4.604 4.350 0.001 0.000 0.303 112 T C -1.256 173.407 174.700 -0.060 0.000 1.334 112 T CA -0.210 61.843 62.100 -0.077 0.000 1.011 112 T CB 1.698 70.518 68.868 -0.080 0.000 1.573 112 T HN 0.670 nan 8.240 nan 0.000 0.492 113 E N 2.438 122.601 120.200 -0.061 0.000 2.465 113 E HA 0.095 4.445 4.350 0.001 0.000 0.260 113 E C -2.048 174.503 176.600 -0.083 0.000 0.980 113 E CA -1.234 55.108 56.400 -0.097 0.000 0.927 113 E CB 0.600 30.268 29.700 -0.053 0.000 0.934 113 E HN 0.220 nan 8.360 nan 0.000 0.459 114 P HA 0.023 nan 4.420 nan 0.000 0.252 114 P C -1.255 176.051 177.300 0.010 0.000 1.727 114 P CA -0.037 63.046 63.100 -0.029 0.000 1.134 114 P CB -0.103 31.572 31.700 -0.041 0.000 1.876 115 S N -0.184 115.528 115.700 0.020 0.000 2.556 115 S HA 0.303 4.774 4.470 0.001 0.000 0.271 115 S C 1.076 175.655 174.600 -0.035 0.000 1.135 115 S CA -0.483 57.731 58.200 0.023 0.000 0.858 115 S CB 1.573 64.774 63.200 0.001 0.000 1.114 115 S HN 0.082 nan 8.310 nan 0.000 0.468 116 S N 1.003 116.621 115.700 -0.136 0.000 2.370 116 S HA -0.157 4.314 4.470 0.001 0.000 0.226 116 S C 1.735 176.262 174.600 -0.121 0.000 1.033 116 S CA 1.950 59.966 58.200 -0.308 0.000 1.011 116 S CB -0.651 62.361 63.200 -0.315 0.000 0.852 116 S HN 0.763 nan 8.310 nan 0.000 0.457 117 K N 0.820 121.181 120.400 -0.066 0.000 2.026 117 K HA 0.073 4.394 4.320 0.001 0.000 0.208 117 K C 2.207 178.802 176.600 -0.010 0.000 1.048 117 K CA 1.353 57.617 56.287 -0.037 0.000 0.929 117 K CB -0.642 31.845 32.500 -0.021 0.000 0.713 117 K HN 0.383 nan 8.250 nan 0.000 0.439 118 A N 0.563 123.384 122.820 0.001 0.000 1.902 118 A HA -0.116 4.205 4.320 0.001 0.000 0.217 118 A C 2.163 179.786 177.584 0.066 0.000 1.181 118 A CA 1.560 53.616 52.037 0.031 0.000 0.623 118 A CB -0.629 18.381 19.000 0.016 0.000 0.818 118 A HN 0.328 nan 8.150 nan 0.000 0.443 119 I N -0.855 119.736 120.570 0.036 0.000 2.315 119 I HA -0.191 3.980 4.170 0.001 0.000 0.248 119 I C 2.805 178.978 176.117 0.093 0.000 1.117 119 I CA 1.409 62.745 61.300 0.060 0.000 1.404 119 I CB -0.195 37.818 38.000 0.022 0.000 1.071 119 I HN 0.392 nan 8.210 nan 0.000 0.419 120 S N 0.529 116.252 115.700 0.038 0.000 2.368 120 S HA -0.161 4.309 4.470 0.001 0.000 0.225 120 S C 2.215 176.853 174.600 0.063 0.000 1.030 120 S CA 1.392 59.611 58.200 0.033 0.000 0.999 120 S CB -0.174 63.008 63.200 -0.031 0.000 0.844 120 S HN 0.469 nan 8.310 nan 0.000 0.459 121 A N 0.322 123.182 122.820 0.068 0.000 1.902 121 A HA 0.005 4.326 4.320 0.001 0.000 0.217 121 A C 1.963 179.611 177.584 0.108 0.000 1.181 121 A CA 1.488 53.568 52.037 0.071 0.000 0.623 121 A CB -1.014 18.025 19.000 0.065 0.000 0.818 121 A HN 0.656 nan 8.150 nan 0.000 0.443 122 F N -0.136 119.820 119.950 0.010 0.000 2.102 122 F HA -0.175 4.352 4.527 0.001 0.000 0.298 122 F C 2.325 178.129 175.800 0.008 0.000 1.105 122 F CA 1.878 59.887 58.000 0.014 0.000 1.239 122 F CB -0.112 38.898 39.000 0.017 0.000 0.991 122 F HN 0.081 nan 8.300 nan 0.000 0.474 123 M N 0.127 119.849 119.600 0.203 0.000 2.159 123 M HA -0.180 4.301 4.480 0.001 0.000 0.263 123 M C 2.026 178.376 176.300 0.083 0.000 1.063 123 M CA 1.376 56.740 55.300 0.105 0.000 1.110 123 M CB -1.203 31.438 32.600 0.069 0.000 1.374 123 M HN 0.158 nan 8.290 nan 0.000 0.411 124 E N 0.293 120.540 120.200 0.078 0.000 2.265 124 E HA -0.148 4.203 4.350 0.001 0.000 0.196 124 E C 1.911 178.511 176.600 -0.001 0.000 0.996 124 E CA 0.967 57.406 56.400 0.064 0.000 0.832 124 E CB -0.052 29.672 29.700 0.040 0.000 0.756 124 E HN 0.553 nan 8.360 nan 0.000 0.491 125 K N -0.062 120.288 120.400 -0.084 0.000 2.128 125 K HA -0.011 4.310 4.320 0.001 0.000 0.202 125 K C 2.155 178.649 176.600 -0.177 0.000 1.050 125 K CA 0.162 56.359 56.287 -0.149 0.000 0.966 125 K CB -0.050 32.311 32.500 -0.231 0.000 0.759 125 K HN -0.041 nan 8.250 nan 0.000 0.454 126 L N 0.932 121.997 121.223 -0.264 0.000 2.005 126 L HA 0.031 4.371 4.340 0.001 0.000 0.207 126 L C 0.446 177.301 176.870 -0.024 0.000 1.072 126 L CA 1.673 56.398 54.840 -0.192 0.000 0.744 126 L CB 0.183 42.097 42.059 -0.241 0.000 0.895 126 L HN 0.150 nan 8.230 nan 0.000 0.433 127 I N 0.895 121.491 120.570 0.042 0.000 2.605 127 I HA 0.380 4.551 4.170 0.001 0.000 0.276 127 I C -2.677 173.571 176.117 0.218 0.000 1.161 127 I CA -2.261 59.117 61.300 0.130 0.000 1.064 127 I CB 1.141 39.236 38.000 0.158 0.000 1.238 127 I HN -0.044 nan 8.210 nan 0.000 0.487 128 P HA -0.059 nan 4.420 nan 0.000 0.267 128 P C 0.347 177.688 177.300 0.068 0.000 1.200 128 P CA 0.196 63.369 63.100 0.122 0.000 0.772 128 P CB 0.539 32.270 31.700 0.052 0.000 0.855 129 Y N 4.428 124.550 120.300 -0.296 0.000 2.139 129 Y HA -0.327 4.223 4.550 0.001 0.000 0.282 129 Y C 2.140 177.870 175.900 -0.282 0.000 1.179 129 Y CA 2.575 60.242 58.100 -0.722 0.000 1.161 129 Y CB -0.850 37.220 38.460 -0.650 0.000 0.970 129 Y HN 0.426 nan 8.280 nan 0.000 0.511 130 N N 0.010 118.601 118.700 -0.182 0.000 2.244 130 N HA -0.177 4.564 4.740 0.001 0.000 0.183 130 N C 1.683 177.110 175.510 -0.139 0.000 1.016 130 N CA 1.776 54.700 53.050 -0.210 0.000 0.866 130 N CB -0.703 37.721 38.487 -0.105 0.000 0.980 130 N HN 0.348 nan 8.380 nan 0.000 0.430 131 I N 0.591 121.131 120.570 -0.049 0.000 2.315 131 I HA -0.126 4.045 4.170 0.001 0.000 0.248 131 I C 2.138 178.266 176.117 0.018 0.000 1.117 131 I CA 0.570 61.866 61.300 -0.007 0.000 1.404 131 I CB -1.179 36.846 38.000 0.041 0.000 1.071 131 I HN -0.045 nan 8.210 nan 0.000 0.419 132 F N 1.545 121.436 119.950 -0.097 0.000 2.102 132 F HA -0.180 4.347 4.527 0.001 0.000 0.298 132 F C 2.372 178.123 175.800 -0.082 0.000 1.105 132 F CA 1.638 59.617 58.000 -0.035 0.000 1.239 132 F CB -0.170 38.868 39.000 0.064 0.000 0.991 132 F HN -0.092 nan 8.300 nan 0.000 0.474 133 L N -0.404 120.745 121.223 -0.123 0.000 2.240 133 L HA -0.129 4.211 4.340 0.001 0.000 0.211 133 L C 1.503 178.242 176.870 -0.219 0.000 1.106 133 L CA 0.746 55.450 54.840 -0.227 0.000 0.793 133 L CB -0.570 41.247 42.059 -0.405 0.000 0.927 133 L HN 0.142 nan 8.230 nan 0.000 0.446 134 N N -0.433 118.159 118.700 -0.181 0.000 2.356 134 N HA 0.075 4.815 4.740 0.001 0.000 0.178 134 N C 1.331 176.771 175.510 -0.116 0.000 1.075 134 N CA 0.967 53.932 53.050 -0.141 0.000 0.889 134 N CB 0.764 39.181 38.487 -0.116 0.000 0.999 134 N HN 0.219 nan 8.380 nan 0.000 0.464 135 A N -0.786 121.961 122.820 -0.121 0.000 2.242 135 A HA 0.396 4.717 4.320 0.001 0.000 0.205 135 A C 1.681 179.184 177.584 -0.135 0.000 1.353 135 A CA -0.061 51.915 52.037 -0.101 0.000 1.005 135 A CB 0.435 19.396 19.000 -0.065 0.000 1.127 135 A HN 0.057 nan 8.150 nan 0.000 0.498 136 I N -2.273 118.161 120.570 -0.226 0.000 3.443 136 I HA 0.182 4.353 4.170 0.001 0.000 0.277 136 I C 0.322 176.261 176.117 -0.298 0.000 1.169 136 I CA 0.301 61.412 61.300 -0.315 0.000 1.419 136 I CB 0.342 38.005 38.000 -0.563 0.000 1.331 136 I HN 0.287 nan 8.210 nan 0.000 0.458 137 Y N 3.542 123.504 120.300 -0.563 0.000 2.369 137 Y HA 0.514 5.065 4.550 0.002 0.000 0.337 137 Y C -0.404 175.374 175.900 -0.204 0.000 0.961 137 Y CA -1.985 55.880 58.100 -0.391 0.000 1.186 137 Y CB 0.415 38.597 38.460 -0.464 0.000 1.139 137 Y HN -0.037 nan 8.280 nan 0.000 0.494 138 I N 8.114 128.687 120.570 0.007 0.000 2.269 138 I HA 0.300 4.471 4.170 0.001 0.000 0.293 138 I C 0.442 176.434 176.117 -0.207 0.000 1.106 138 I CA -0.293 60.930 61.300 -0.128 0.000 1.248 138 I CB 0.147 38.121 38.000 -0.044 0.000 1.444 138 I HN 0.467 nan 8.210 nan 0.000 0.497 139 R N 3.460 123.665 120.500 -0.492 0.000 2.774 139 R HA 0.098 4.439 4.340 0.001 0.000 0.269 139 R C 0.532 176.746 176.300 -0.144 0.000 1.068 139 R CA -0.604 55.235 56.100 -0.435 0.000 1.180 139 R CB 0.396 30.398 30.300 -0.498 0.000 1.077 139 R HN 0.493 nan 8.270 nan 0.000 0.513 140 Q N 0.953 120.723 119.800 -0.049 0.000 2.315 140 Q HA -0.060 4.281 4.340 0.001 0.000 0.289 140 Q C 0.719 176.699 176.000 -0.033 0.000 1.044 140 Q CA 1.667 57.465 55.803 -0.009 0.000 0.920 140 Q CB 0.827 29.581 28.738 0.026 0.000 1.214 140 Q HN 0.877 nan 8.270 nan 0.000 0.392 141 G N 3.834 112.620 108.800 -0.025 0.000 2.199 141 G HA2 -0.273 3.688 3.960 0.001 0.000 0.254 141 G HA3 -0.273 3.688 3.960 0.001 0.000 0.254 141 G C 0.716 175.591 174.900 -0.043 0.000 0.982 141 G CA 0.480 45.563 45.100 -0.028 0.000 0.632 141 G HN 0.622 nan 8.290 nan 0.000 0.529 142 Q N -0.016 119.747 119.800 -0.062 0.000 2.172 142 Q HA 0.181 4.521 4.340 0.001 0.000 0.200 142 Q C 2.829 178.797 176.000 -0.054 0.000 0.964 142 Q CA 1.211 56.970 55.803 -0.072 0.000 0.855 142 Q CB -0.069 28.603 28.738 -0.110 0.000 0.918 142 Q HN 0.740 nan 8.270 nan 0.000 0.444 143 I N 1.170 121.715 120.570 -0.041 0.000 2.252 143 I HA -0.260 3.911 4.170 0.001 0.000 0.245 143 I C 1.559 177.661 176.117 -0.026 0.000 1.102 143 I CA 1.048 62.330 61.300 -0.030 0.000 1.385 143 I CB -0.185 37.803 38.000 -0.021 0.000 1.064 143 I HN 0.090 nan 8.210 nan 0.000 0.414 144 D N 1.283 121.669 120.400 -0.023 0.000 2.097 144 D HA -0.156 4.484 4.640 0.001 0.000 0.195 144 D C 2.286 178.573 176.300 -0.022 0.000 0.989 144 D CA 1.581 55.570 54.000 -0.019 0.000 0.827 144 D CB -0.310 40.480 40.800 -0.016 0.000 0.966 144 D HN 0.338 nan 8.370 nan 0.000 0.456 145 A N 1.087 123.890 122.820 -0.029 0.000 1.908 145 A HA -0.173 4.148 4.320 0.001 0.000 0.218 145 A C 2.386 179.952 177.584 -0.030 0.000 1.181 145 A CA 1.022 53.041 52.037 -0.031 0.000 0.627 145 A CB -0.848 18.128 19.000 -0.039 0.000 0.818 145 A HN 0.201 nan 8.150 nan 0.000 0.445 146 I N -0.441 120.109 120.570 -0.033 0.000 2.361 146 I HA -0.212 3.958 4.170 0.001 0.000 0.251 146 I C 1.646 177.748 176.117 -0.024 0.000 1.133 146 I CA 0.992 62.274 61.300 -0.031 0.000 1.413 146 I CB -0.139 37.842 38.000 -0.033 0.000 1.073 146 I HN 0.273 nan 8.210 nan 0.000 0.424 147 L N 0.135 121.345 121.223 -0.021 0.000 2.591 147 L HA 0.061 4.402 4.340 0.001 0.000 0.228 147 L C 1.049 177.910 176.870 -0.015 0.000 1.133 147 L CA -0.079 54.751 54.840 -0.017 0.000 0.880 147 L CB -0.549 41.502 42.059 -0.014 0.000 1.033 147 L HN 0.194 nan 8.230 nan 0.000 0.450 148 E N 1.115 121.305 120.200 -0.017 0.000 2.558 148 E HA 0.052 4.403 4.350 0.001 0.000 0.255 148 E C -0.449 176.143 176.600 -0.013 0.000 0.968 148 E CA 0.116 56.507 56.400 -0.015 0.000 0.939 148 E CB 0.591 30.281 29.700 -0.016 0.000 0.921 148 E HN 0.161 nan 8.360 nan 0.000 0.477 149 S N 0.000 115.693 115.700 -0.011 0.000 2.498 149 S HA 0.000 4.471 4.470 0.001 0.000 0.327 149 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 149 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517