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 3gp9_1_F DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDNCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIREN LIHASDSEDS AVDEISIWFP 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 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.929 174.900 0.049 0.000 0.946 0 G CA 0.000 45.121 45.100 0.035 0.000 0.502 1 L N 2.190 123.441 121.223 0.046 0.000 2.499 1 L HA 0.529 4.868 4.340 -0.000 0.000 0.273 1 L C 0.139 177.046 176.870 0.063 0.000 1.195 1 L CA 0.761 55.638 54.840 0.061 0.000 0.882 1 L CB 0.720 42.807 42.059 0.047 0.000 1.133 1 L HN 0.335 nan 8.230 nan 0.000 0.483 2 Q N 4.169 124.019 119.800 0.083 0.000 2.501 2 Q HA 0.584 4.924 4.340 -0.000 0.000 0.288 2 Q C -1.148 174.894 176.000 0.069 0.000 1.051 2 Q CA -1.050 54.792 55.803 0.065 0.000 0.788 2 Q CB 2.448 31.220 28.738 0.056 0.000 1.469 2 Q HN 0.545 nan 8.270 nan 0.000 0.416 3 R N 0.114 120.643 120.500 0.048 0.000 2.637 3 R HA 0.671 5.011 4.340 -0.000 0.000 0.291 3 R C -0.937 175.384 176.300 0.034 0.000 0.963 3 R CA -0.434 55.691 56.100 0.042 0.000 0.901 3 R CB 2.312 32.627 30.300 0.025 0.000 1.160 3 R HN 0.474 nan 8.270 nan 0.000 0.457 4 T N 1.659 116.235 114.554 0.038 0.000 2.896 4 T HA 0.488 4.838 4.350 -0.000 0.000 0.297 4 T C -1.675 173.074 174.700 0.081 0.000 1.108 4 T CA -0.679 61.446 62.100 0.041 0.000 1.004 4 T CB 1.383 70.241 68.868 -0.016 0.000 1.159 4 T HN 0.355 nan 8.240 nan 0.000 0.499 5 L N 4.018 125.312 121.223 0.119 0.000 2.296 5 L HA 0.832 5.172 4.340 -0.000 0.000 0.286 5 L C -1.156 175.822 176.870 0.180 0.000 1.023 5 L CA -0.348 54.596 54.840 0.174 0.000 0.812 5 L CB 1.240 43.465 42.059 0.277 0.000 1.223 5 L HN 0.448 nan 8.230 nan 0.000 0.421 6 V N 6.146 126.158 119.914 0.164 0.000 2.555 6 V HA 0.482 4.602 4.120 -0.000 0.000 0.302 6 V C -0.227 175.910 176.094 0.071 0.000 1.038 6 V CA -0.601 61.794 62.300 0.157 0.000 0.887 6 V CB 1.928 33.896 31.823 0.242 0.000 0.991 6 V HN 0.600 nan 8.190 nan 0.000 0.434 7 L N 5.364 126.622 121.223 0.058 0.000 2.322 7 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 7 L C -0.645 176.236 176.870 0.018 0.000 1.014 7 L CA -0.511 54.270 54.840 -0.098 0.000 0.815 7 L CB 1.955 43.848 42.059 -0.278 0.000 1.247 7 L HN 0.471 nan 8.230 nan 0.000 0.421 8 I N 3.579 124.172 120.570 0.038 0.000 2.304 8 I HA 0.228 4.397 4.170 -0.000 0.000 0.291 8 I C 0.225 176.420 176.117 0.131 0.000 1.018 8 I CA -0.405 60.948 61.300 0.088 0.000 1.260 8 I CB 0.923 38.975 38.000 0.087 0.000 1.390 8 I HN 0.551 nan 8.210 nan 0.000 0.475 9 K N 7.128 127.596 120.400 0.113 0.000 2.098 9 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 9 K C -1.712 174.973 176.600 0.141 0.000 1.014 9 K CA -1.423 54.903 56.287 0.065 0.000 0.917 9 K CB 0.481 33.049 32.500 0.112 0.000 1.072 9 K HN 0.195 nan 8.250 nan 0.000 0.477 10 P HA -0.187 nan 4.420 nan 0.000 0.220 10 P C 0.389 177.806 177.300 0.196 0.000 1.148 10 P CA 1.229 64.335 63.100 0.009 0.000 0.803 10 P CB 0.075 31.583 31.700 -0.320 0.000 0.782 11 D N -0.214 120.351 120.400 0.275 0.000 2.219 11 D HA -0.112 4.528 4.640 -0.000 0.000 0.205 11 D C 1.735 178.145 176.300 0.183 0.000 0.970 11 D CA 1.256 55.431 54.000 0.291 0.000 0.851 11 D CB -0.999 40.007 40.800 0.344 0.000 0.943 11 D HN 0.103 nan 8.370 nan 0.000 0.488 12 A N 0.151 123.062 122.820 0.152 0.000 1.930 12 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 12 A C 2.040 179.599 177.584 -0.042 0.000 1.175 12 A CA 0.823 52.870 52.037 0.016 0.000 0.627 12 A CB -1.007 17.950 19.000 -0.071 0.000 0.815 12 A HN 0.188 nan 8.150 nan 0.000 0.443 13 F N -0.224 119.764 119.950 0.062 0.000 2.113 13 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 13 F C 2.374 178.209 175.800 0.058 0.000 1.103 13 F CA 1.664 59.704 58.000 0.067 0.000 1.248 13 F CB -0.310 38.735 39.000 0.076 0.000 0.999 13 F HN 0.360 nan 8.300 nan 0.000 0.475 14 E N 0.502 120.847 120.200 0.242 0.000 2.110 14 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 14 E C 1.810 178.472 176.600 0.103 0.000 0.988 14 E CA 1.148 57.640 56.400 0.154 0.000 0.804 14 E CB -0.001 29.783 29.700 0.140 0.000 0.745 14 E HN 0.351 nan 8.360 nan 0.000 0.458 15 R N -0.290 120.260 120.500 0.084 0.000 2.359 15 R HA 0.164 4.503 4.340 -0.000 0.000 0.231 15 R C 0.048 176.362 176.300 0.024 0.000 0.913 15 R CA 0.471 56.600 56.100 0.049 0.000 1.075 15 R CB 0.522 30.847 30.300 0.042 0.000 1.087 15 R HN -0.038 nan 8.270 nan 0.000 0.515 16 S N 0.674 116.385 115.700 0.019 0.000 3.706 16 S HA -0.131 4.339 4.470 -0.000 0.000 0.363 16 S C 0.382 174.957 174.600 -0.042 0.000 0.999 16 S CA 0.441 58.634 58.200 -0.012 0.000 1.143 16 S CB -1.261 61.943 63.200 0.007 0.000 0.902 16 S HN 0.401 nan 8.310 nan 0.000 0.476 17 L N -0.613 120.569 121.223 -0.069 0.000 2.857 17 L HA 0.186 4.526 4.340 -0.000 0.000 0.249 17 L C 1.831 178.635 176.870 -0.110 0.000 1.172 17 L CA -0.074 54.726 54.840 -0.065 0.000 0.980 17 L CB 0.281 42.319 42.059 -0.035 0.000 1.299 17 L HN 0.316 nan 8.230 nan 0.000 0.535 18 V N 0.667 120.462 119.914 -0.199 0.000 2.261 18 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 18 V C 2.721 178.741 176.094 -0.124 0.000 1.047 18 V CA 2.281 64.424 62.300 -0.262 0.000 1.015 18 V CB -0.612 30.920 31.823 -0.485 0.000 0.642 18 V HN 0.557 nan 8.190 nan 0.000 0.446 19 A N -0.110 122.657 122.820 -0.090 0.000 1.930 19 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 19 A C 2.178 179.747 177.584 -0.024 0.000 1.175 19 A CA 1.974 53.987 52.037 -0.040 0.000 0.627 19 A CB -0.531 18.450 19.000 -0.031 0.000 0.815 19 A HN 0.606 nan 8.150 nan 0.000 0.443 20 E N 0.489 120.670 120.200 -0.031 0.000 2.058 20 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 20 E C 1.651 178.242 176.600 -0.016 0.000 0.997 20 E CA 1.818 58.206 56.400 -0.020 0.000 0.801 20 E CB -0.425 29.262 29.700 -0.021 0.000 0.746 20 E HN 0.643 nan 8.360 nan 0.000 0.450 21 I N -0.181 120.376 120.570 -0.021 0.000 2.202 21 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 21 I C 2.576 178.695 176.117 0.004 0.000 1.091 21 I CA 1.280 62.573 61.300 -0.012 0.000 1.368 21 I CB -0.278 37.714 38.000 -0.013 0.000 1.058 21 I HN 0.206 nan 8.210 nan 0.000 0.410 22 M N 0.261 119.876 119.600 0.024 0.000 2.159 22 M HA -0.122 4.357 4.480 -0.000 0.000 0.263 22 M C 2.368 178.700 176.300 0.053 0.000 1.063 22 M CA 1.898 57.245 55.300 0.078 0.000 1.110 22 M CB -0.826 31.833 32.600 0.098 0.000 1.374 22 M HN 0.390 nan 8.290 nan 0.000 0.411 23 G N 0.330 109.145 108.800 0.026 0.000 2.418 23 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 23 G C 1.622 176.526 174.900 0.007 0.000 1.158 23 G CA 0.668 45.779 45.100 0.018 0.000 0.771 23 G HN 0.389 nan 8.290 nan 0.000 0.545 24 R N -0.230 120.267 120.500 -0.005 0.000 2.096 24 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 24 R C 2.548 178.837 176.300 -0.017 0.000 1.127 24 R CA 1.105 57.198 56.100 -0.011 0.000 0.968 24 R CB -0.326 29.964 30.300 -0.017 0.000 0.861 24 R HN 0.406 nan 8.270 nan 0.000 0.440 25 I N 0.182 120.719 120.570 -0.055 0.000 2.286 25 I HA -0.207 3.962 4.170 -0.000 0.000 0.245 25 I C 2.512 178.619 176.117 -0.017 0.000 1.104 25 I CA 1.096 62.323 61.300 -0.122 0.000 1.397 25 I CB -0.234 37.495 38.000 -0.452 0.000 1.072 25 I HN 0.226 nan 8.210 nan 0.000 0.417 26 E N 1.588 121.797 120.200 0.015 0.000 2.110 26 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 26 E C 2.039 178.655 176.600 0.026 0.000 0.988 26 E CA 1.246 57.682 56.400 0.060 0.000 0.804 26 E CB 0.123 29.866 29.700 0.072 0.000 0.745 26 E HN 0.358 nan 8.360 nan 0.000 0.458 27 K N 0.174 120.582 120.400 0.012 0.000 2.283 27 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 27 K C 1.801 178.388 176.600 -0.022 0.000 1.048 27 K CA 0.694 56.978 56.287 -0.005 0.000 0.948 27 K CB 0.054 32.552 32.500 -0.003 0.000 0.742 27 K HN -0.052 nan 8.250 nan 0.000 0.458 28 K N 0.890 121.287 120.400 -0.005 0.000 2.437 28 K HA 0.001 4.321 4.320 -0.000 0.000 0.198 28 K C -0.155 176.292 176.600 -0.255 0.000 1.024 28 K CA 0.139 56.399 56.287 -0.046 0.000 1.148 28 K CB -0.049 32.511 32.500 0.101 0.000 0.860 28 K HN 0.138 nan 8.250 nan 0.000 0.515 29 N N -0.432 118.155 118.700 -0.189 0.000 2.869 29 N HA -0.167 4.573 4.740 -0.000 0.000 0.249 29 N C -1.207 174.084 175.510 -0.364 0.000 1.104 29 N CA -0.078 52.821 53.050 -0.251 0.000 0.760 29 N CB -0.922 37.399 38.487 -0.277 0.000 1.108 29 N HN 0.036 nan 8.380 nan 0.000 0.555 30 F N 1.132 121.065 119.950 -0.030 0.000 2.397 30 F HA 0.480 5.007 4.527 -0.000 0.000 0.331 30 F C 0.820 176.687 175.800 0.113 0.000 1.090 30 F CA -0.235 57.768 58.000 0.004 0.000 1.065 30 F CB 1.001 39.936 39.000 -0.107 0.000 1.184 30 F HN -0.253 nan 8.300 nan 0.000 0.499 31 K N 3.297 123.915 120.400 0.363 0.000 2.207 31 K HA 0.498 4.818 4.320 -0.000 0.000 0.255 31 K C -0.680 176.080 176.600 0.266 0.000 0.941 31 K CA -0.611 55.832 56.287 0.260 0.000 0.825 31 K CB 2.369 34.948 32.500 0.132 0.000 1.119 31 K HN 0.548 nan 8.250 nan 0.000 0.430 32 I N 2.499 123.144 120.570 0.125 0.000 2.452 32 I HA -0.048 4.122 4.170 -0.000 0.000 0.287 32 I C 1.585 177.657 176.117 -0.075 0.000 1.079 32 I CA -0.184 61.057 61.300 -0.099 0.000 1.387 32 I CB 0.704 38.628 38.000 -0.128 0.000 1.404 32 I HN 0.429 nan 8.210 nan 0.000 0.522 33 V N 1.256 121.092 119.914 -0.130 0.000 3.379 33 V HA 0.322 4.442 4.120 -0.000 0.000 0.249 33 V C 0.658 176.655 176.094 -0.163 0.000 1.184 33 V CA 0.437 62.672 62.300 -0.108 0.000 1.106 33 V CB 0.412 32.182 31.823 -0.088 0.000 0.826 33 V HN 0.632 nan 8.190 nan 0.000 0.465 34 S N 0.483 116.019 115.700 -0.273 0.000 2.541 34 S HA 0.819 5.289 4.470 -0.000 0.000 0.271 34 S C -1.015 173.454 174.600 -0.218 0.000 1.133 34 S CA -0.429 57.586 58.200 -0.308 0.000 0.876 34 S CB 2.278 65.059 63.200 -0.698 0.000 1.105 34 S HN 0.531 nan 8.310 nan 0.000 0.470 35 M N 2.367 122.023 119.600 0.094 0.000 2.333 35 M HA 0.465 4.945 4.480 -0.000 0.000 0.286 35 M C -2.452 174.017 176.300 0.281 0.000 1.113 35 M CA -0.306 55.131 55.300 0.228 0.000 0.959 35 M CB 1.554 34.188 32.600 0.057 0.000 1.776 35 M HN 0.597 nan 8.290 nan 0.000 0.492 36 K N 3.282 123.841 120.400 0.264 0.000 2.371 36 K HA 0.560 4.879 4.320 -0.000 0.000 0.251 36 K C -1.792 174.761 176.600 -0.079 0.000 0.934 36 K CA -0.594 55.664 56.287 -0.049 0.000 0.798 36 K CB 2.838 35.133 32.500 -0.342 0.000 1.204 36 K HN 0.559 nan 8.250 nan 0.000 0.427 37 F N 2.269 122.029 119.950 -0.317 0.000 2.436 37 F HA 0.485 5.012 4.527 -0.000 0.000 0.340 37 F C -1.493 174.082 175.800 -0.375 0.000 1.113 37 F CA -0.593 57.296 58.000 -0.186 0.000 1.022 37 F CB 0.751 39.710 39.000 -0.068 0.000 1.128 37 F HN 0.464 nan 8.300 nan 0.000 0.466 38 W N 5.403 126.165 121.300 -0.897 0.000 2.424 38 W HA 0.341 5.001 4.660 -0.000 0.000 0.318 38 W C 1.039 176.916 176.519 -1.070 0.000 1.016 38 W CA -0.623 56.301 57.345 -0.702 0.000 1.268 38 W CB 1.416 30.668 29.460 -0.346 0.000 1.297 38 W HN 0.643 nan 8.180 nan 0.000 0.428 39 S N 1.329 116.660 115.700 -0.616 0.000 2.383 39 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 39 S C 0.617 175.062 174.600 -0.259 0.000 1.030 39 S CA 1.046 59.020 58.200 -0.377 0.000 1.002 39 S CB 0.075 63.252 63.200 -0.039 0.000 0.829 39 S HN 0.482 nan 8.310 nan 0.000 0.467 40 K N 0.541 120.857 120.400 -0.140 0.000 2.656 40 K HA 0.567 4.887 4.320 -0.000 0.000 0.253 40 K C -1.215 175.363 176.600 -0.038 0.000 1.002 40 K CA -0.406 55.815 56.287 -0.110 0.000 0.880 40 K CB 1.624 34.076 32.500 -0.080 0.000 1.232 40 K HN 0.251 nan 8.250 nan 0.000 0.456 41 A N 4.936 127.692 122.820 -0.107 0.000 2.477 41 A HA 0.321 4.641 4.320 -0.000 0.000 0.246 41 A C -2.259 175.222 177.584 -0.172 0.000 1.078 41 A CA -0.907 51.012 52.037 -0.196 0.000 0.770 41 A CB -0.389 18.427 19.000 -0.307 0.000 1.011 41 A HN 0.485 nan 8.150 nan 0.000 0.494 42 P HA 0.037 nan 4.420 nan 0.000 0.262 42 P C 0.846 178.030 177.300 -0.194 0.000 1.182 42 P CA 0.064 63.070 63.100 -0.157 0.000 0.761 42 P CB 0.424 32.027 31.700 -0.162 0.000 0.795 43 R N 4.402 124.824 120.500 -0.130 0.000 2.127 43 R HA -0.217 4.123 4.340 -0.000 0.000 0.238 43 R C 1.913 178.142 176.300 -0.118 0.000 1.134 43 R CA 1.609 57.640 56.100 -0.116 0.000 0.975 43 R CB -0.353 29.898 30.300 -0.081 0.000 0.865 43 R HN 0.537 nan 8.270 nan 0.000 0.447 44 N N 0.102 118.724 118.700 -0.129 0.000 2.120 44 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 44 N C 1.466 176.856 175.510 -0.200 0.000 1.024 44 N CA 1.089 54.065 53.050 -0.124 0.000 0.852 44 N CB 0.064 38.480 38.487 -0.118 0.000 1.003 44 N HN 0.132 nan 8.380 nan 0.000 0.424 45 L N 1.588 122.595 121.223 -0.360 0.000 2.046 45 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 45 L C 2.321 178.913 176.870 -0.463 0.000 1.077 45 L CA 0.918 55.368 54.840 -0.650 0.000 0.747 45 L CB -0.888 40.464 42.059 -1.178 0.000 0.896 45 L HN 0.277 nan 8.230 nan 0.000 0.432 46 I N -0.418 120.016 120.570 -0.228 0.000 2.226 46 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 46 I C 2.426 178.640 176.117 0.161 0.000 1.100 46 I CA 1.211 62.538 61.300 0.045 0.000 1.374 46 I CB -1.014 36.994 38.000 0.013 0.000 1.057 46 I HN 0.412 nan 8.210 nan 0.000 0.413 47 E N 0.231 120.480 120.200 0.082 0.000 2.106 47 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 47 E C 2.176 178.923 176.600 0.245 0.000 0.984 47 E CA 0.882 57.433 56.400 0.252 0.000 0.806 47 E CB -0.089 29.748 29.700 0.228 0.000 0.750 47 E HN 0.572 nan 8.360 nan 0.000 0.458 48 Q N -0.190 119.647 119.800 0.062 0.000 2.050 48 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 48 Q C 2.124 178.140 176.000 0.027 0.000 0.980 48 Q CA 1.632 57.435 55.803 0.001 0.000 0.840 48 Q CB -0.266 28.397 28.738 -0.125 0.000 0.898 48 Q HN 0.399 nan 8.270 nan 0.000 0.424 49 H N -0.734 118.283 119.070 -0.090 0.000 2.352 49 H HA -0.170 4.386 4.556 -0.000 0.000 0.299 49 H C 0.465 175.668 175.328 -0.208 0.000 1.097 49 H CA 1.653 57.605 56.048 -0.161 0.000 1.311 49 H CB 0.105 29.767 29.762 -0.166 0.000 1.377 49 H HN 0.245 nan 8.280 nan 0.000 0.504 50 Y N 0.648 121.131 120.300 0.305 0.000 2.658 50 Y HA 0.102 4.652 4.550 -0.000 0.000 0.276 50 Y C 1.713 177.888 175.900 0.459 0.000 1.167 50 Y CA -0.286 58.061 58.100 0.411 0.000 1.230 50 Y CB 0.223 38.910 38.460 0.378 0.000 1.144 50 Y HN 0.306 nan 8.280 nan 0.000 0.529 51 K N -0.415 120.176 120.400 0.319 0.000 2.160 51 K HA -0.257 4.063 4.320 -0.000 0.000 0.206 51 K C 1.204 177.833 176.600 0.048 0.000 1.047 51 K CA 2.081 58.453 56.287 0.142 0.000 0.930 51 K CB -0.095 32.431 32.500 0.044 0.000 0.720 51 K HN 0.134 nan 8.250 nan 0.000 0.450 52 E N 0.505 120.751 120.200 0.077 0.000 2.333 52 E HA -0.112 4.238 4.350 -0.000 0.000 0.198 52 E C 1.109 177.595 176.600 -0.190 0.000 1.007 52 E CA 0.941 57.289 56.400 -0.087 0.000 0.845 52 E CB -0.013 29.596 29.700 -0.151 0.000 0.766 52 E HN 0.531 nan 8.360 nan 0.000 0.507 53 H N -1.652 117.474 119.070 0.092 0.000 2.586 53 H HA 0.166 4.722 4.556 -0.000 0.000 0.273 53 H C 1.750 176.926 175.328 -0.255 0.000 0.997 53 H CA 0.717 56.800 56.048 0.059 0.000 1.177 53 H CB 0.470 30.450 29.762 0.363 0.000 1.471 53 H HN 0.158 nan 8.280 nan 0.000 0.538 54 S N 0.963 116.355 115.700 -0.513 0.000 2.420 54 S HA -0.183 4.287 4.470 -0.000 0.000 0.237 54 S C 1.673 175.884 174.600 -0.648 0.000 1.023 54 S CA 1.351 58.807 58.200 -1.241 0.000 0.991 54 S CB 0.029 62.727 63.200 -0.837 0.000 0.792 54 S HN 0.204 nan 8.310 nan 0.000 0.488 55 E N 0.784 120.776 120.200 -0.347 0.000 2.447 55 E HA 0.203 4.553 4.350 -0.000 0.000 0.195 55 E C 0.484 176.971 176.600 -0.188 0.000 1.028 55 E CA 0.104 56.373 56.400 -0.218 0.000 0.876 55 E CB 0.005 29.611 29.700 -0.157 0.000 0.885 55 E HN 0.560 nan 8.360 nan 0.000 0.500 56 Q N -0.156 119.495 119.800 -0.248 0.000 2.454 56 Q HA 0.067 4.407 4.340 -0.000 0.000 0.247 56 Q C 1.249 177.065 176.000 -0.308 0.000 1.028 56 Q CA 0.387 55.967 55.803 -0.372 0.000 0.910 56 Q CB 0.947 29.173 28.738 -0.853 0.000 1.276 56 Q HN 0.159 nan 8.270 nan 0.000 0.489 57 S N 0.161 115.722 115.700 -0.233 0.000 2.481 57 S HA -0.135 4.335 4.470 -0.000 0.000 0.231 57 S C 1.302 175.904 174.600 0.002 0.000 0.996 57 S CA 0.863 59.025 58.200 -0.064 0.000 0.942 57 S CB -0.394 62.812 63.200 0.009 0.000 0.768 57 S HN 0.666 nan 8.310 nan 0.000 0.520 58 Y N -0.764 119.597 120.300 0.100 0.000 2.461 58 Y HA 0.491 5.041 4.550 -0.000 0.000 0.277 58 Y C 1.346 177.290 175.900 0.075 0.000 1.182 58 Y CA -1.910 56.226 58.100 0.060 0.000 1.276 58 Y CB -0.958 37.517 38.460 0.025 0.000 1.087 58 Y HN 0.185 nan 8.280 nan 0.000 0.519 59 F N 1.944 121.834 119.950 -0.100 0.000 2.031 59 F HA -0.216 4.311 4.527 -0.000 0.000 0.295 59 F C 2.000 177.811 175.800 0.018 0.000 1.133 59 F CA 1.981 59.963 58.000 -0.030 0.000 1.188 59 F CB -0.193 38.769 39.000 -0.064 0.000 0.974 59 F HN 0.056 nan 8.300 nan 0.000 0.473 60 N N 0.675 119.351 118.700 -0.040 0.000 2.188 60 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 60 N C 1.384 176.822 175.510 -0.120 0.000 1.018 60 N CA 1.532 54.492 53.050 -0.149 0.000 0.858 60 N CB -0.614 37.876 38.487 0.006 0.000 0.989 60 N HN 0.366 nan 8.380 nan 0.000 0.426 61 D N 0.471 120.853 120.400 -0.030 0.000 2.097 61 D HA -0.134 4.505 4.640 -0.000 0.000 0.195 61 D C 1.631 177.917 176.300 -0.024 0.000 0.989 61 D CA 0.673 54.668 54.000 -0.008 0.000 0.827 61 D CB -0.518 40.301 40.800 0.031 0.000 0.966 61 D HN 0.377 nan 8.370 nan 0.000 0.456 62 N N 0.234 118.904 118.700 -0.050 0.000 2.120 62 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 62 N C 1.718 177.125 175.510 -0.173 0.000 1.024 62 N CA 1.006 53.995 53.050 -0.102 0.000 0.852 62 N CB -0.068 38.308 38.487 -0.185 0.000 1.003 62 N HN 0.136 nan 8.380 nan 0.000 0.424 63 C N 0.990 120.102 119.300 -0.314 0.000 2.429 63 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 63 C C 2.229 177.116 174.990 -0.171 0.000 1.262 63 C CA 0.390 59.225 59.018 -0.306 0.000 1.733 63 C CB -1.079 26.380 27.740 -0.469 0.000 2.010 63 C HN 0.507 nan 8.230 nan 0.000 0.483 64 D N 0.047 120.378 120.400 -0.115 0.000 2.104 64 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 64 D C 1.743 178.034 176.300 -0.015 0.000 0.994 64 D CA 1.184 55.151 54.000 -0.055 0.000 0.830 64 D CB -0.604 40.184 40.800 -0.020 0.000 0.959 64 D HN 0.594 nan 8.370 nan 0.000 0.452 65 F N 0.735 120.618 119.950 -0.111 0.000 2.134 65 F HA -0.200 4.326 4.527 -0.000 0.000 0.299 65 F C 2.103 177.851 175.800 -0.087 0.000 1.097 65 F CA 1.103 59.049 58.000 -0.090 0.000 1.264 65 F CB -0.021 38.920 39.000 -0.099 0.000 1.001 65 F HN -0.178 nan 8.300 nan 0.000 0.479 66 M N 0.732 120.100 119.600 -0.387 0.000 2.460 66 M HA -0.028 4.452 4.480 -0.000 0.000 0.263 66 M C 1.759 177.852 176.300 -0.344 0.000 1.071 66 M CA 1.051 56.074 55.300 -0.463 0.000 1.096 66 M CB -1.039 31.436 32.600 -0.208 0.000 1.408 66 M HN 0.307 nan 8.290 nan 0.000 0.463 67 V N -2.605 117.158 119.914 -0.253 0.000 3.376 67 V HA 0.175 4.295 4.120 -0.000 0.000 0.313 67 V C 1.592 177.583 176.094 -0.172 0.000 1.393 67 V CA 0.635 62.818 62.300 -0.195 0.000 1.125 67 V CB -0.863 30.877 31.823 -0.138 0.000 1.037 67 V HN 0.395 nan 8.190 nan 0.000 0.440 68 S N -0.279 115.302 115.700 -0.199 0.000 2.603 68 S HA 0.557 5.027 4.470 -0.000 0.000 0.220 68 S C 0.903 175.434 174.600 -0.114 0.000 0.967 68 S CA 0.551 58.682 58.200 -0.114 0.000 0.920 68 S CB -0.018 63.159 63.200 -0.038 0.000 0.773 68 S HN 1.307 nan 8.310 nan 0.000 0.529 69 G N 0.399 109.089 108.800 -0.182 0.000 2.488 69 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 69 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 69 G C -3.612 171.103 174.900 -0.307 0.000 1.339 69 G CA -1.153 43.837 45.100 -0.184 0.000 0.803 69 G HN 0.069 nan 8.290 nan 0.000 0.482 70 P HA 0.573 nan 4.420 nan 0.000 0.272 70 P C -0.510 176.381 177.300 -0.683 0.000 1.240 70 P CA -0.204 62.424 63.100 -0.786 0.000 0.791 70 P CB 0.982 31.926 31.700 -1.260 0.000 0.978 71 I N 0.803 121.080 120.570 -0.488 0.000 2.865 71 I HA 0.409 4.579 4.170 -0.000 0.000 0.302 71 I C -0.466 175.694 176.117 0.071 0.000 1.140 71 I CA -0.867 60.362 61.300 -0.118 0.000 1.021 71 I CB 2.079 39.940 38.000 -0.231 0.000 1.233 71 I HN 0.106 nan 8.210 nan 0.000 0.427 72 I N 3.354 124.075 120.570 0.253 0.000 2.433 72 I HA 0.303 4.472 4.170 -0.000 0.000 0.292 72 I C -0.249 175.919 176.117 0.086 0.000 1.001 72 I CA -0.398 61.063 61.300 0.269 0.000 1.119 72 I CB 2.069 40.273 38.000 0.341 0.000 1.289 72 I HN 0.514 nan 8.210 nan 0.000 0.438 73 S N 7.083 122.856 115.700 0.121 0.000 2.451 73 S HA 0.800 5.270 4.470 -0.000 0.000 0.301 73 S C -0.690 174.066 174.600 0.260 0.000 1.116 73 S CA -0.643 57.554 58.200 -0.005 0.000 1.093 73 S CB 1.184 64.273 63.200 -0.184 0.000 1.017 73 S HN 0.458 nan 8.310 nan 0.000 0.482 74 I N 2.318 122.972 120.570 0.139 0.000 2.582 74 I HA 0.391 4.561 4.170 -0.000 0.000 0.292 74 I C -1.040 174.989 176.117 -0.147 0.000 1.066 74 I CA -1.238 60.032 61.300 -0.050 0.000 1.053 74 I CB 2.395 40.210 38.000 -0.309 0.000 1.241 74 I HN 0.393 nan 8.210 nan 0.000 0.421 75 V N 6.034 125.737 119.914 -0.351 0.000 2.350 75 V HA 0.341 4.461 4.120 -0.000 0.000 0.276 75 V C -0.729 175.191 176.094 -0.290 0.000 1.028 75 V CA -0.466 61.659 62.300 -0.293 0.000 0.860 75 V CB 0.719 32.294 31.823 -0.413 0.000 0.990 75 V HN 0.442 nan 8.190 nan 0.000 0.453 76 Y N 2.800 123.068 120.300 -0.053 0.000 2.387 76 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 76 Y C 0.390 176.291 175.900 0.003 0.000 1.133 76 Y CA -0.425 57.663 58.100 -0.020 0.000 1.152 76 Y CB 1.833 40.257 38.460 -0.060 0.000 1.215 76 Y HN 0.632 nan 8.280 nan 0.000 0.466 77 E N 1.309 121.670 120.200 0.269 0.000 2.248 77 E HA 0.722 5.072 4.350 -0.000 0.000 0.267 77 E C -0.868 175.939 176.600 0.344 0.000 0.877 77 E CA -0.669 55.860 56.400 0.214 0.000 0.759 77 E CB 1.938 31.710 29.700 0.119 0.000 1.182 77 E HN 0.855 nan 8.360 nan 0.000 0.418 78 G N 1.278 110.282 108.800 0.339 0.000 2.328 78 G HA2 0.133 4.093 3.960 -0.000 0.000 0.295 78 G HA3 0.133 4.093 3.960 -0.000 0.000 0.295 78 G C -1.062 174.011 174.900 0.289 0.000 1.413 78 G CA -0.774 44.525 45.100 0.330 0.000 0.817 78 G HN 0.398 nan 8.290 nan 0.000 0.546 79 T N 0.948 115.591 114.554 0.149 0.000 2.871 79 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 79 T C 0.699 175.531 174.700 0.220 0.000 0.998 79 T CA 1.785 63.960 62.100 0.125 0.000 1.162 79 T CB 0.622 69.510 68.868 0.034 0.000 0.947 79 T HN 1.130 nan 8.240 nan 0.000 0.536 80 D N 1.509 122.000 120.400 0.150 0.000 2.837 80 D HA -0.254 4.386 4.640 -0.000 0.000 0.230 80 D C 1.231 177.607 176.300 0.126 0.000 1.152 80 D CA 0.863 54.935 54.000 0.121 0.000 0.736 80 D CB -1.060 39.803 40.800 0.106 0.000 1.084 80 D HN 0.695 nan 8.370 nan 0.000 0.429 81 A N -0.239 122.661 122.820 0.133 0.000 1.917 81 A HA -0.180 4.139 4.320 -0.000 0.000 0.219 81 A C 2.415 179.872 177.584 -0.213 0.000 1.182 81 A CA 1.655 53.627 52.037 -0.110 0.000 0.633 81 A CB -0.474 18.488 19.000 -0.064 0.000 0.819 81 A HN 0.568 nan 8.150 nan 0.000 0.448 82 I N -1.030 119.491 120.570 -0.082 0.000 2.113 82 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 82 I C 2.873 178.939 176.117 -0.084 0.000 1.070 82 I CA 1.696 62.949 61.300 -0.078 0.000 1.332 82 I CB -0.495 37.489 38.000 -0.026 0.000 1.044 82 I HN 0.435 nan 8.210 nan 0.000 0.402 83 S N 0.625 116.299 115.700 -0.043 0.000 2.368 83 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 83 S C 2.134 176.709 174.600 -0.042 0.000 1.030 83 S CA 1.304 59.487 58.200 -0.029 0.000 0.999 83 S CB -0.079 63.122 63.200 0.001 0.000 0.844 83 S HN 0.220 nan 8.310 nan 0.000 0.459 84 K N 0.888 121.265 120.400 -0.037 0.000 2.057 84 K HA 0.054 4.374 4.320 -0.000 0.000 0.207 84 K C 2.077 178.603 176.600 -0.122 0.000 1.049 84 K CA 1.282 57.564 56.287 -0.009 0.000 0.931 84 K CB -0.622 31.989 32.500 0.185 0.000 0.714 84 K HN 0.494 nan 8.250 nan 0.000 0.440 85 I N 0.585 120.976 120.570 -0.299 0.000 2.439 85 I HA -0.171 3.999 4.170 -0.000 0.000 0.251 85 I C 2.555 178.563 176.117 -0.182 0.000 1.139 85 I CA 0.477 61.581 61.300 -0.327 0.000 1.438 85 I CB -0.123 37.583 38.000 -0.489 0.000 1.085 85 I HN 0.084 nan 8.210 nan 0.000 0.427 86 R N 1.198 121.612 120.500 -0.143 0.000 2.091 86 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 86 R C 2.308 178.570 176.300 -0.064 0.000 1.136 86 R CA 1.553 57.595 56.100 -0.096 0.000 0.959 86 R CB -0.410 29.847 30.300 -0.072 0.000 0.856 86 R HN 0.383 nan 8.270 nan 0.000 0.437 87 R N -0.161 120.308 120.500 -0.052 0.000 2.092 87 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 87 R C 2.225 178.507 176.300 -0.029 0.000 1.119 87 R CA 0.706 56.790 56.100 -0.028 0.000 0.970 87 R CB -0.300 29.994 30.300 -0.011 0.000 0.864 87 R HN 0.048 nan 8.270 nan 0.000 0.440 88 L N 1.481 122.677 121.223 -0.045 0.000 2.046 88 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 88 L C 2.541 179.385 176.870 -0.042 0.000 1.077 88 L CA 1.735 56.550 54.840 -0.041 0.000 0.747 88 L CB -0.717 41.304 42.059 -0.063 0.000 0.896 88 L HN 0.193 nan 8.230 nan 0.000 0.432 89 Q N -0.656 119.111 119.800 -0.056 0.000 2.061 89 Q HA -0.060 4.280 4.340 -0.000 0.000 0.204 89 Q C 1.367 177.354 176.000 -0.022 0.000 0.984 89 Q CA 1.417 57.197 55.803 -0.039 0.000 0.846 89 Q CB -0.245 28.462 28.738 -0.051 0.000 0.902 89 Q HN 0.561 nan 8.270 nan 0.000 0.421 90 G N 1.138 109.925 108.800 -0.021 0.000 2.566 90 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.280 90 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.280 90 G C -0.336 174.562 174.900 -0.004 0.000 1.225 90 G CA 0.306 45.400 45.100 -0.011 0.000 0.966 90 G HN 0.862 nan 8.290 nan 0.000 0.560 91 N N -1.655 117.044 118.700 -0.002 0.000 2.853 91 N HA 0.537 5.277 4.740 -0.000 0.000 0.258 91 N C 1.011 176.519 175.510 -0.003 0.000 1.444 91 N CA -0.259 52.791 53.050 0.000 0.000 0.837 91 N CB 0.427 38.916 38.487 0.002 0.000 1.489 91 N HN 1.417 nan 8.380 nan 0.000 0.529 92 I N -2.335 118.231 120.570 -0.007 0.000 3.334 92 I HA 0.134 4.304 4.170 -0.000 0.000 0.282 92 I C 0.255 176.367 176.117 -0.009 0.000 1.313 92 I CA 0.755 62.049 61.300 -0.010 0.000 1.396 92 I CB -0.342 37.647 38.000 -0.017 0.000 1.054 92 I HN 0.366 nan 8.210 nan 0.000 0.495 93 L N 0.707 121.926 121.223 -0.006 0.000 2.585 93 L HA 0.205 4.545 4.340 -0.000 0.000 0.226 93 L C 0.203 177.071 176.870 -0.004 0.000 1.113 93 L CA 0.257 55.094 54.840 -0.005 0.000 0.876 93 L CB 0.014 42.071 42.059 -0.004 0.000 1.072 93 L HN 0.163 nan 8.230 nan 0.000 0.468 94 T N 1.275 115.827 114.554 -0.004 0.000 3.053 94 T HA 0.321 4.671 4.350 -0.000 0.000 0.363 94 T C -2.464 172.234 174.700 -0.004 0.000 1.239 94 T CA -1.350 60.748 62.100 -0.003 0.000 1.071 94 T CB 1.196 70.063 68.868 -0.002 0.000 1.089 94 T HN -0.202 nan 8.240 nan 0.000 0.527 95 P HA 0.295 nan 4.420 nan 0.000 0.266 95 P C 1.174 178.472 177.300 -0.003 0.000 1.195 95 P CA 0.892 63.990 63.100 -0.003 0.000 0.768 95 P CB 0.503 32.202 31.700 -0.003 0.000 0.838 96 G N 0.865 109.663 108.800 -0.004 0.000 2.259 96 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.217 96 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.217 96 G C 0.353 175.251 174.900 -0.005 0.000 1.001 96 G CA 0.276 45.374 45.100 -0.003 0.000 0.627 96 G HN 0.844 nan 8.290 nan 0.000 0.501 97 T N -0.981 113.569 114.554 -0.006 0.000 2.912 97 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 97 T C 1.701 176.396 174.700 -0.009 0.000 0.989 97 T CA -0.133 61.962 62.100 -0.008 0.000 0.995 97 T CB 1.724 70.587 68.868 -0.009 0.000 1.077 97 T HN 0.210 nan 8.240 nan 0.000 0.531 98 I N 0.409 120.972 120.570 -0.012 0.000 2.113 98 I HA -0.145 4.025 4.170 -0.000 0.000 0.238 98 I C 3.126 179.241 176.117 -0.003 0.000 1.070 98 I CA 1.355 62.650 61.300 -0.009 0.000 1.332 98 I CB -0.333 37.660 38.000 -0.012 0.000 1.044 98 I HN 0.660 nan 8.210 nan 0.000 0.402 99 R N 0.540 121.039 120.500 -0.002 0.000 2.115 99 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 99 R C 2.386 178.685 176.300 -0.003 0.000 1.111 99 R CA 1.319 57.419 56.100 0.001 0.000 0.976 99 R CB -0.619 29.683 30.300 0.003 0.000 0.870 99 R HN 0.479 nan 8.270 nan 0.000 0.445 100 G N 0.823 109.621 108.800 -0.004 0.000 2.408 100 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.217 100 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.217 100 G C 0.833 175.730 174.900 -0.005 0.000 1.150 100 G CA 0.764 45.861 45.100 -0.005 0.000 0.776 100 G HN 0.207 nan 8.290 nan 0.000 0.542 101 D N -0.195 120.202 120.400 -0.005 0.000 2.271 101 D HA 0.103 4.743 4.640 -0.000 0.000 0.206 101 D C 2.278 178.576 176.300 -0.004 0.000 0.967 101 D CA 0.473 54.470 54.000 -0.004 0.000 0.867 101 D CB 0.347 41.145 40.800 -0.005 0.000 0.960 101 D HN 0.352 nan 8.370 nan 0.000 0.509 102 L N -0.834 120.387 121.223 -0.003 0.000 2.840 102 L HA 0.414 4.754 4.340 -0.000 0.000 0.249 102 L C 0.621 177.491 176.870 -0.000 0.000 1.119 102 L CA -0.149 54.691 54.840 -0.001 0.000 0.930 102 L CB 0.691 42.750 42.059 -0.000 0.000 1.295 102 L HN -0.177 nan 8.230 nan 0.000 0.534 103 A N 0.160 122.979 122.820 -0.002 0.000 2.356 103 A HA 0.670 4.990 4.320 -0.000 0.000 0.323 103 A C -0.410 177.165 177.584 -0.016 0.000 1.119 103 A CA -0.237 51.796 52.037 -0.007 0.000 0.790 103 A CB 1.226 20.224 19.000 -0.003 0.000 1.273 103 A HN 0.096 nan 8.150 nan 0.000 0.452 104 N N -0.001 118.684 118.700 -0.026 0.000 2.545 104 N HA 0.239 4.979 4.740 -0.000 0.000 0.283 104 N C -1.646 173.836 175.510 -0.048 0.000 1.596 104 N CA -0.019 53.013 53.050 -0.031 0.000 0.862 104 N CB 0.493 38.966 38.487 -0.024 0.000 1.422 104 N HN 0.722 nan 8.380 nan 0.000 0.489 105 D N -0.752 119.611 120.400 -0.063 0.000 2.736 105 D HA 0.237 4.877 4.640 -0.000 0.000 0.223 105 D C 1.240 177.477 176.300 -0.104 0.000 1.231 105 D CA -0.619 53.324 54.000 -0.094 0.000 0.818 105 D CB 1.236 41.956 40.800 -0.133 0.000 1.587 105 D HN -0.003 nan 8.370 nan 0.000 0.463 106 I N 0.318 120.816 120.570 -0.120 0.000 3.059 106 I HA 0.155 4.325 4.170 -0.000 0.000 0.270 106 I C 1.532 177.541 176.117 -0.179 0.000 1.238 106 I CA 0.715 61.939 61.300 -0.128 0.000 1.478 106 I CB -0.483 37.441 38.000 -0.127 0.000 1.097 106 I HN 0.365 nan 8.210 nan 0.000 0.455 107 R N 1.743 122.098 120.500 -0.241 0.000 2.102 107 R HA 0.160 4.500 4.340 -0.000 0.000 0.208 107 R C 0.417 176.448 176.300 -0.448 0.000 1.131 107 R CA 0.167 56.064 56.100 -0.338 0.000 1.054 107 R CB 0.329 30.385 30.300 -0.406 0.000 0.954 107 R HN 0.355 nan 8.270 nan 0.000 0.465 108 E N 2.450 122.336 120.200 -0.524 0.000 1.856 108 E HA 0.018 4.368 4.350 -0.000 0.000 0.263 108 E C -0.711 175.819 176.600 -0.117 0.000 1.137 108 E CA -0.141 55.980 56.400 -0.466 0.000 1.007 108 E CB 0.328 29.756 29.700 -0.453 0.000 1.117 108 E HN 0.377 nan 8.360 nan 0.000 0.438 109 N N 3.537 122.237 118.700 0.001 0.000 2.299 109 N HA 0.110 4.850 4.740 -0.000 0.000 0.246 109 N C 0.622 176.183 175.510 0.086 0.000 1.254 109 N CA -0.356 52.713 53.050 0.031 0.000 0.879 109 N CB 0.119 38.612 38.487 0.011 0.000 1.214 109 N HN 0.446 nan 8.380 nan 0.000 0.510 110 L N -1.739 119.568 121.223 0.139 0.000 3.271 110 L HA -0.266 4.074 4.340 -0.000 0.000 0.385 110 L C -0.005 176.932 176.870 0.112 0.000 0.696 110 L CA 1.702 56.613 54.840 0.119 0.000 3.118 110 L CB -1.021 41.076 42.059 0.063 0.000 0.639 110 L HN 0.455 nan 8.230 nan 0.000 0.752 111 I N -1.314 119.324 120.570 0.112 0.000 2.752 111 I HA 0.464 4.634 4.170 -0.000 0.000 0.295 111 I C -0.847 175.363 176.117 0.155 0.000 1.219 111 I CA -0.657 60.707 61.300 0.107 0.000 1.030 111 I CB 2.097 40.130 38.000 0.056 0.000 1.259 111 I HN 0.180 nan 8.210 nan 0.000 0.423 112 H N 6.177 125.290 119.070 0.072 0.000 2.524 112 H HA 0.871 5.427 4.556 -0.000 0.000 0.353 112 H C -1.442 173.934 175.328 0.080 0.000 1.136 112 H CA -0.244 55.866 56.048 0.104 0.000 1.193 112 H CB 1.909 31.760 29.762 0.147 0.000 1.558 112 H HN 0.738 nan 8.280 nan 0.000 0.515 113 A N 3.277 125.715 122.820 -0.636 0.000 2.393 113 A HA 0.497 4.817 4.320 -0.000 0.000 0.306 113 A C -0.587 176.646 177.584 -0.584 0.000 1.050 113 A CA -0.791 50.982 52.037 -0.440 0.000 0.724 113 A CB 1.230 20.105 19.000 -0.208 0.000 1.248 113 A HN 0.783 nan 8.150 nan 0.000 0.424 114 S N 1.226 116.788 115.700 -0.229 0.000 2.558 114 S HA 0.147 4.617 4.470 -0.000 0.000 0.291 114 S C 0.559 175.115 174.600 -0.075 0.000 1.306 114 S CA 0.675 58.842 58.200 -0.055 0.000 1.056 114 S CB 0.479 63.712 63.200 0.055 0.000 0.836 114 S HN 0.808 nan 8.310 nan 0.000 0.504 115 D N -0.571 119.819 120.400 -0.018 0.000 2.398 115 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 115 D C 0.287 176.591 176.300 0.006 0.000 1.094 115 D CA -0.149 53.845 54.000 -0.009 0.000 0.839 115 D CB -0.018 40.795 40.800 0.021 0.000 0.963 115 D HN 0.437 nan 8.370 nan 0.000 0.506 116 S N -1.718 113.989 115.700 0.012 0.000 2.615 116 S HA 0.256 4.726 4.470 -0.000 0.000 0.268 116 S C 0.405 175.015 174.600 0.018 0.000 1.146 116 S CA -0.840 57.368 58.200 0.014 0.000 0.818 116 S CB 1.237 64.448 63.200 0.018 0.000 1.111 116 S HN -0.124 nan 8.310 nan 0.000 0.465 117 E N 0.511 120.722 120.200 0.017 0.000 2.077 117 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 117 E C 0.676 177.291 176.600 0.025 0.000 0.989 117 E CA 1.564 57.977 56.400 0.021 0.000 0.800 117 E CB -0.186 29.526 29.700 0.019 0.000 0.746 117 E HN 0.600 nan 8.360 nan 0.000 0.452 118 D N 0.205 120.618 120.400 0.021 0.000 2.117 118 D HA -0.073 4.567 4.640 -0.000 0.000 0.198 118 D C 2.082 178.397 176.300 0.024 0.000 0.982 118 D CA 0.816 54.828 54.000 0.020 0.000 0.828 118 D CB -0.250 40.558 40.800 0.014 0.000 0.967 118 D HN -0.065 nan 8.370 nan 0.000 0.464 119 S N 0.242 115.958 115.700 0.027 0.000 2.368 119 S HA -0.138 4.332 4.470 -0.000 0.000 0.225 119 S C 2.040 176.673 174.600 0.055 0.000 1.030 119 S CA 1.110 59.329 58.200 0.032 0.000 0.999 119 S CB -0.154 63.071 63.200 0.042 0.000 0.844 119 S HN 0.354 nan 8.310 nan 0.000 0.459 120 A N 0.964 123.820 122.820 0.059 0.000 1.877 120 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 120 A C 2.332 179.968 177.584 0.088 0.000 1.186 120 A CA 1.609 53.693 52.037 0.079 0.000 0.620 120 A CB -0.990 18.043 19.000 0.055 0.000 0.822 120 A HN 0.342 nan 8.150 nan 0.000 0.443 121 V N 0.607 120.559 119.914 0.064 0.000 2.287 121 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 121 V C 2.425 178.563 176.094 0.074 0.000 1.053 121 V CA 2.548 64.887 62.300 0.065 0.000 1.027 121 V CB -0.769 31.081 31.823 0.045 0.000 0.646 121 V HN 0.692 nan 8.190 nan 0.000 0.447 122 D N -0.093 120.341 120.400 0.057 0.000 2.097 122 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 122 D C 2.188 178.531 176.300 0.071 0.000 0.989 122 D CA 1.576 55.601 54.000 0.042 0.000 0.827 122 D CB -0.056 40.750 40.800 0.010 0.000 0.966 122 D HN 0.564 nan 8.370 nan 0.000 0.456 123 E N -0.370 119.896 120.200 0.110 0.000 2.106 123 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 123 E C 2.394 179.222 176.600 0.379 0.000 0.984 123 E CA 0.447 56.986 56.400 0.232 0.000 0.806 123 E CB 0.026 29.877 29.700 0.251 0.000 0.750 123 E HN 0.380 nan 8.360 nan 0.000 0.458 124 I N 1.371 122.121 120.570 0.299 0.000 2.264 124 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 124 I C 2.616 178.934 176.117 0.336 0.000 1.111 124 I CA 1.334 62.845 61.300 0.351 0.000 1.382 124 I CB -0.330 37.791 38.000 0.202 0.000 1.060 124 I HN 0.144 nan 8.210 nan 0.000 0.418 125 S N 0.809 116.628 115.700 0.198 0.000 2.423 125 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 125 S C 1.938 176.586 174.600 0.080 0.000 1.014 125 S CA 0.742 59.022 58.200 0.133 0.000 0.965 125 S CB -0.632 62.612 63.200 0.073 0.000 0.785 125 S HN 0.411 nan 8.310 nan 0.000 0.495 126 I N -0.464 120.129 120.570 0.038 0.000 2.193 126 I HA -0.059 4.111 4.170 -0.000 0.000 0.240 126 I C 2.229 178.173 176.117 -0.287 0.000 1.084 126 I CA 1.365 62.553 61.300 -0.187 0.000 1.365 126 I CB -0.290 37.514 38.000 -0.327 0.000 1.064 126 I HN 0.347 nan 8.210 nan 0.000 0.410 127 W N -0.411 120.910 121.300 0.034 0.000 2.658 127 W HA 0.064 4.724 4.660 0.000 0.000 0.263 127 W C 0.392 176.667 176.519 -0.407 0.000 1.274 127 W CA 0.020 57.280 57.345 -0.142 0.000 1.343 127 W CB 0.109 29.514 29.460 -0.092 0.000 1.106 127 W HN -0.108 nan 8.180 nan 0.000 0.615 128 F N 1.118 121.242 119.950 0.288 0.000 2.710 128 F HA 0.325 4.851 4.527 -0.000 0.000 0.345 128 F C -2.041 173.830 175.800 0.120 0.000 1.362 128 F CA -2.140 55.980 58.000 0.200 0.000 1.175 128 F CB -0.144 38.964 39.000 0.179 0.000 1.561 128 F HN -0.360 nan 8.300 nan 0.000 0.593 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.170 63.100 0.117 0.000 0.800 129 P CB 0.000 31.733 31.700 0.054 0.000 0.726