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 3dkd_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.901 176.870 0.051 0.000 1.165 1 L CA 0.000 54.868 54.840 0.048 0.000 0.813 1 L CB 0.000 42.087 42.059 0.047 0.000 0.961 2 Q N 1.192 121.032 119.800 0.067 0.000 2.394 2 Q HA 0.590 4.930 4.340 0.000 0.000 0.273 2 Q C -1.323 174.714 176.000 0.062 0.000 1.089 2 Q CA -0.727 55.111 55.803 0.059 0.000 0.812 2 Q CB 2.654 31.426 28.738 0.057 0.000 1.353 2 Q HN 0.157 nan 8.270 nan 0.000 0.438 3 R N 0.602 121.129 120.500 0.045 0.000 2.599 3 R HA 0.578 4.918 4.340 0.000 0.000 0.295 3 R C -0.853 175.468 176.300 0.034 0.000 0.963 3 R CA -0.425 55.698 56.100 0.038 0.000 0.883 3 R CB 2.294 32.607 30.300 0.021 0.000 1.171 3 R HN 0.450 nan 8.270 nan 0.000 0.450 4 T N 2.185 116.759 114.554 0.033 0.000 2.906 4 T HA 0.388 4.738 4.350 0.000 0.000 0.295 4 T C -1.495 173.247 174.700 0.069 0.000 1.075 4 T CA -0.688 61.434 62.100 0.038 0.000 1.005 4 T CB 1.259 70.117 68.868 -0.016 0.000 1.136 4 T HN 0.233 nan 8.240 nan 0.000 0.498 5 L N 5.047 126.333 121.223 0.105 0.000 2.287 5 L HA 0.712 5.052 4.340 0.000 0.000 0.287 5 L C -1.208 175.747 176.870 0.141 0.000 1.022 5 L CA -0.486 54.438 54.840 0.141 0.000 0.814 5 L CB 1.023 43.214 42.059 0.221 0.000 1.217 5 L HN 0.472 nan 8.230 nan 0.000 0.420 6 V N 6.343 126.320 119.914 0.105 0.000 2.513 6 V HA 0.490 4.610 4.120 0.000 0.000 0.299 6 V C 0.069 176.154 176.094 -0.016 0.000 1.035 6 V CA -0.655 61.708 62.300 0.104 0.000 0.889 6 V CB 2.183 34.141 31.823 0.225 0.000 0.988 6 V HN 0.606 nan 8.190 nan 0.000 0.440 7 L N 5.243 126.451 121.223 -0.025 0.000 2.333 7 L HA 0.552 4.892 4.340 0.000 0.000 0.280 7 L C -0.732 176.125 176.870 -0.021 0.000 1.004 7 L CA -0.720 54.010 54.840 -0.184 0.000 0.820 7 L CB 1.802 43.617 42.059 -0.406 0.000 1.247 7 L HN 0.388 nan 8.230 nan 0.000 0.416 8 I N 3.448 124.027 120.570 0.015 0.000 2.337 8 I HA 0.220 4.390 4.170 0.000 0.000 0.291 8 I C 0.506 176.705 176.117 0.137 0.000 1.046 8 I CA -0.182 61.163 61.300 0.075 0.000 1.324 8 I CB 0.624 38.659 38.000 0.059 0.000 1.409 8 I HN 0.585 nan 8.210 nan 0.000 0.494 9 K N 7.628 128.104 120.400 0.128 0.000 2.090 9 K HA 0.289 4.609 4.320 0.000 0.000 0.250 9 K C -1.506 175.209 176.600 0.192 0.000 1.004 9 K CA -1.372 54.976 56.287 0.101 0.000 0.919 9 K CB 0.558 33.164 32.500 0.176 0.000 1.045 9 K HN 0.182 nan 8.250 nan 0.000 0.471 10 P HA -0.221 nan 4.420 nan 0.000 0.217 10 P C 0.473 177.933 177.300 0.267 0.000 1.148 10 P CA 1.356 64.491 63.100 0.058 0.000 0.828 10 P CB 0.069 31.590 31.700 -0.297 0.000 0.783 11 D N -0.203 120.417 120.400 0.367 0.000 2.178 11 D HA -0.136 4.504 4.640 0.000 0.000 0.201 11 D C 1.756 178.183 176.300 0.212 0.000 0.980 11 D CA 1.443 55.648 54.000 0.343 0.000 0.842 11 D CB -1.072 39.941 40.800 0.356 0.000 0.948 11 D HN 0.126 nan 8.370 nan 0.000 0.472 12 A N 0.133 123.059 122.820 0.176 0.000 1.933 12 A HA -0.051 4.269 4.320 0.000 0.000 0.218 12 A C 2.053 179.608 177.584 -0.048 0.000 1.175 12 A CA 0.890 52.938 52.037 0.018 0.000 0.628 12 A CB -1.020 17.931 19.000 -0.082 0.000 0.814 12 A HN 0.199 nan 8.150 nan 0.000 0.444 13 F N -0.271 119.727 119.950 0.080 0.000 2.146 13 F HA -0.077 4.450 4.527 0.000 0.000 0.298 13 F C 2.376 178.219 175.800 0.071 0.000 1.096 13 F CA 1.599 59.648 58.000 0.082 0.000 1.275 13 F CB -0.385 38.671 39.000 0.094 0.000 1.008 13 F HN 0.293 nan 8.300 nan 0.000 0.480 14 E N 0.697 121.051 120.200 0.257 0.000 2.110 14 E HA -0.155 4.196 4.350 0.000 0.000 0.193 14 E C 1.756 178.423 176.600 0.112 0.000 0.988 14 E CA 1.352 57.852 56.400 0.167 0.000 0.804 14 E CB -0.078 29.716 29.700 0.157 0.000 0.745 14 E HN 0.251 nan 8.360 nan 0.000 0.458 15 R N -0.584 119.972 120.500 0.093 0.000 2.334 15 R HA 0.248 4.588 4.340 0.000 0.000 0.216 15 R C -0.163 176.156 176.300 0.032 0.000 0.905 15 R CA 0.618 56.751 56.100 0.055 0.000 1.064 15 R CB 0.399 30.727 30.300 0.048 0.000 1.046 15 R HN -0.044 nan 8.270 nan 0.000 0.508 16 S N 0.696 116.414 115.700 0.029 0.000 3.706 16 S HA -0.127 4.343 4.470 0.000 0.000 0.363 16 S C 0.367 174.948 174.600 -0.032 0.000 0.999 16 S CA 0.423 58.623 58.200 -0.000 0.000 1.143 16 S CB -1.321 61.889 63.200 0.016 0.000 0.902 16 S HN 0.402 nan 8.310 nan 0.000 0.476 17 L N -0.553 120.633 121.223 -0.061 0.000 2.857 17 L HA 0.175 4.515 4.340 0.000 0.000 0.249 17 L C 1.850 178.655 176.870 -0.108 0.000 1.172 17 L CA -0.086 54.717 54.840 -0.062 0.000 0.980 17 L CB 0.243 42.283 42.059 -0.032 0.000 1.299 17 L HN 0.324 nan 8.230 nan 0.000 0.535 18 V N 0.735 120.532 119.914 -0.196 0.000 2.233 18 V HA -0.335 3.785 4.120 0.000 0.000 0.247 18 V C 2.763 178.787 176.094 -0.116 0.000 1.050 18 V CA 2.286 64.431 62.300 -0.258 0.000 1.010 18 V CB -0.705 30.845 31.823 -0.455 0.000 0.637 18 V HN 0.561 nan 8.190 nan 0.000 0.444 19 A N -0.125 122.647 122.820 -0.080 0.000 1.908 19 A HA -0.281 4.039 4.320 0.000 0.000 0.218 19 A C 2.187 179.760 177.584 -0.019 0.000 1.181 19 A CA 2.154 54.172 52.037 -0.032 0.000 0.627 19 A CB -0.593 18.394 19.000 -0.023 0.000 0.818 19 A HN 0.595 nan 8.150 nan 0.000 0.445 20 E N 0.313 120.497 120.200 -0.026 0.000 2.058 20 E HA -0.182 4.168 4.350 0.000 0.000 0.194 20 E C 1.650 178.243 176.600 -0.012 0.000 0.997 20 E CA 1.818 58.208 56.400 -0.016 0.000 0.801 20 E CB -0.398 29.291 29.700 -0.018 0.000 0.746 20 E HN 0.656 nan 8.360 nan 0.000 0.450 21 I N -0.336 120.223 120.570 -0.018 0.000 2.193 21 I HA -0.245 3.925 4.170 0.000 0.000 0.240 21 I C 2.566 178.689 176.117 0.009 0.000 1.084 21 I CA 1.223 62.518 61.300 -0.009 0.000 1.365 21 I CB -0.282 37.711 38.000 -0.012 0.000 1.064 21 I HN 0.161 nan 8.210 nan 0.000 0.410 22 M N 0.384 120.001 119.600 0.029 0.000 2.149 22 M HA -0.152 4.328 4.480 0.000 0.000 0.261 22 M C 2.331 178.667 176.300 0.060 0.000 1.064 22 M CA 1.975 57.325 55.300 0.084 0.000 1.102 22 M CB -0.863 31.798 32.600 0.102 0.000 1.369 22 M HN 0.418 nan 8.290 nan 0.000 0.408 23 G N 0.201 109.019 108.800 0.030 0.000 2.422 23 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 23 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 23 G C 1.622 176.529 174.900 0.012 0.000 1.146 23 G CA 0.589 45.702 45.100 0.022 0.000 0.769 23 G HN 0.397 nan 8.290 nan 0.000 0.547 24 R N -0.181 120.320 120.500 0.002 0.000 2.096 24 R HA 0.070 4.410 4.340 0.000 0.000 0.235 24 R C 2.521 178.817 176.300 -0.006 0.000 1.127 24 R CA 1.084 57.181 56.100 -0.005 0.000 0.968 24 R CB -0.326 29.968 30.300 -0.010 0.000 0.861 24 R HN 0.399 nan 8.270 nan 0.000 0.440 25 I N 0.309 120.855 120.570 -0.040 0.000 2.286 25 I HA -0.204 3.966 4.170 0.000 0.000 0.245 25 I C 2.537 178.657 176.117 0.005 0.000 1.104 25 I CA 1.107 62.352 61.300 -0.092 0.000 1.397 25 I CB -0.266 37.475 38.000 -0.433 0.000 1.072 25 I HN 0.234 nan 8.210 nan 0.000 0.417 26 E N 1.746 121.962 120.200 0.027 0.000 2.077 26 E HA -0.252 4.098 4.350 0.000 0.000 0.193 26 E C 2.001 178.615 176.600 0.024 0.000 0.989 26 E CA 1.340 57.778 56.400 0.064 0.000 0.800 26 E CB 0.099 29.845 29.700 0.077 0.000 0.746 26 E HN 0.367 nan 8.360 nan 0.000 0.452 27 K N 0.074 120.479 120.400 0.008 0.000 2.442 27 K HA -0.114 4.206 4.320 0.000 0.000 0.198 27 K C 1.788 178.363 176.600 -0.040 0.000 1.042 27 K CA 0.764 57.044 56.287 -0.013 0.000 0.958 27 K CB 0.093 32.588 32.500 -0.008 0.000 0.766 27 K HN -0.118 nan 8.250 nan 0.000 0.474 28 K N 0.809 121.184 120.400 -0.041 0.000 2.444 28 K HA -0.017 4.303 4.320 0.000 0.000 0.193 28 K C -0.108 176.297 176.600 -0.325 0.000 1.024 28 K CA 0.348 56.562 56.287 -0.122 0.000 1.077 28 K CB 0.078 32.585 32.500 0.011 0.000 0.833 28 K HN 0.003 nan 8.250 nan 0.000 0.517 29 N N -1.061 117.513 118.700 -0.210 0.000 2.869 29 N HA -0.186 4.554 4.740 0.000 0.000 0.249 29 N C -1.350 173.980 175.510 -0.300 0.000 1.104 29 N CA 0.463 53.380 53.050 -0.221 0.000 0.760 29 N CB -1.851 36.500 38.487 -0.228 0.000 1.108 29 N HN 0.170 nan 8.380 nan 0.000 0.555 30 F N 0.958 120.889 119.950 -0.032 0.000 2.384 30 F HA 0.331 4.858 4.527 -0.000 0.000 0.338 30 F C 1.287 177.158 175.800 0.118 0.000 1.103 30 F CA -0.274 57.729 58.000 0.004 0.000 1.157 30 F CB 0.982 39.907 39.000 -0.125 0.000 1.167 30 F HN -0.126 nan 8.300 nan 0.000 0.529 31 K N 3.875 124.492 120.400 0.360 0.000 2.185 31 K HA 0.486 4.806 4.320 0.000 0.000 0.269 31 K C -0.722 176.034 176.600 0.260 0.000 0.987 31 K CA -0.585 55.850 56.287 0.247 0.000 0.865 31 K CB 0.843 33.425 32.500 0.138 0.000 1.090 31 K HN 0.581 nan 8.250 nan 0.000 0.450 32 I N 4.738 125.399 120.570 0.151 0.000 2.533 32 I HA -0.062 4.108 4.170 0.000 0.000 0.284 32 I C 0.953 177.036 176.117 -0.056 0.000 1.109 32 I CA -0.194 61.073 61.300 -0.055 0.000 1.412 32 I CB 1.213 39.159 38.000 -0.091 0.000 1.396 32 I HN 0.529 nan 8.210 nan 0.000 0.543 33 V N 4.377 124.218 119.914 -0.120 0.000 2.922 33 V HA 0.102 4.222 4.120 0.000 0.000 0.242 33 V C 0.503 176.494 176.094 -0.171 0.000 1.094 33 V CA 0.940 63.173 62.300 -0.112 0.000 1.106 33 V CB 0.592 32.356 31.823 -0.100 0.000 0.799 33 V HN 0.799 nan 8.190 nan 0.000 0.474 34 S N -0.129 115.405 115.700 -0.276 0.000 2.556 34 S HA 0.771 5.241 4.470 0.000 0.000 0.271 34 S C -0.827 173.649 174.600 -0.205 0.000 1.135 34 S CA -0.397 57.608 58.200 -0.325 0.000 0.858 34 S CB 2.709 65.431 63.200 -0.797 0.000 1.114 34 S HN 0.243 nan 8.310 nan 0.000 0.468 35 M N 1.898 121.546 119.600 0.080 0.000 2.365 35 M HA 0.512 4.992 4.480 0.000 0.000 0.287 35 M C -2.430 174.066 176.300 0.326 0.000 1.154 35 M CA -0.263 55.177 55.300 0.234 0.000 0.941 35 M CB 1.804 34.449 32.600 0.074 0.000 1.704 35 M HN 0.641 nan 8.290 nan 0.000 0.479 36 K N 3.268 123.854 120.400 0.310 0.000 2.482 36 K HA 0.453 4.773 4.320 0.000 0.000 0.251 36 K C -1.852 174.769 176.600 0.034 0.000 0.936 36 K CA -0.576 55.736 56.287 0.042 0.000 0.791 36 K CB 2.633 34.991 32.500 -0.237 0.000 1.213 36 K HN 0.592 nan 8.250 nan 0.000 0.428 37 F N 2.652 122.501 119.950 -0.169 0.000 2.404 37 F HA 0.420 4.947 4.527 0.000 0.000 0.345 37 F C -1.224 174.414 175.800 -0.271 0.000 1.110 37 F CA -0.404 57.547 58.000 -0.081 0.000 1.130 37 F CB 0.587 39.573 39.000 -0.023 0.000 1.129 37 F HN 0.440 nan 8.300 nan 0.000 0.500 38 W N 5.677 126.466 121.300 -0.850 0.000 2.411 38 W HA 0.344 5.004 4.660 0.000 0.000 0.317 38 W C 1.071 176.928 176.519 -1.104 0.000 1.030 38 W CA -0.491 56.447 57.345 -0.677 0.000 1.239 38 W CB 1.562 30.830 29.460 -0.320 0.000 1.304 38 W HN 0.641 nan 8.180 nan 0.000 0.437 39 S N 1.525 116.885 115.700 -0.567 0.000 2.355 39 S HA 0.004 4.474 4.470 0.000 0.000 0.222 39 S C 0.443 174.899 174.600 -0.241 0.000 1.031 39 S CA 0.908 58.892 58.200 -0.359 0.000 0.993 39 S CB 0.005 63.192 63.200 -0.021 0.000 0.859 39 S HN 0.324 nan 8.310 nan 0.000 0.453 40 K N 1.337 121.663 120.400 -0.123 0.000 2.565 40 K HA 0.625 4.945 4.320 0.000 0.000 0.249 40 K C -1.052 175.532 176.600 -0.026 0.000 0.958 40 K CA -0.222 56.005 56.287 -0.100 0.000 0.806 40 K CB 1.855 34.308 32.500 -0.078 0.000 1.194 40 K HN 0.314 nan 8.250 nan 0.000 0.434 41 A N 4.196 126.968 122.820 -0.080 0.000 2.462 41 A HA 0.394 4.714 4.320 0.000 0.000 0.243 41 A C -2.118 175.364 177.584 -0.171 0.000 1.076 41 A CA -0.790 51.147 52.037 -0.168 0.000 0.773 41 A CB -0.484 18.309 19.000 -0.345 0.000 1.010 41 A HN 0.304 nan 8.150 nan 0.000 0.493 42 P HA 0.131 nan 4.420 nan 0.000 0.268 42 P C 0.809 177.992 177.300 -0.196 0.000 1.204 42 P CA -0.255 62.752 63.100 -0.156 0.000 0.768 42 P CB 0.556 32.171 31.700 -0.142 0.000 0.842 43 R N 3.923 124.343 120.500 -0.134 0.000 2.103 43 R HA -0.245 4.095 4.340 0.000 0.000 0.242 43 R C 1.897 178.126 176.300 -0.119 0.000 1.142 43 R CA 1.704 57.731 56.100 -0.121 0.000 0.960 43 R CB -0.420 29.829 30.300 -0.085 0.000 0.858 43 R HN 0.509 nan 8.270 nan 0.000 0.439 44 N N 0.469 119.101 118.700 -0.113 0.000 2.104 44 N HA -0.206 4.535 4.740 0.000 0.000 0.190 44 N C 1.853 177.265 175.510 -0.163 0.000 1.024 44 N CA 1.266 54.256 53.050 -0.100 0.000 0.853 44 N CB -0.028 38.405 38.487 -0.090 0.000 1.008 44 N HN 0.200 nan 8.380 nan 0.000 0.424 45 L N 1.571 122.621 121.223 -0.289 0.000 1.989 45 L HA -0.147 4.193 4.340 0.000 0.000 0.211 45 L C 2.277 178.890 176.870 -0.429 0.000 1.071 45 L CA 1.238 55.774 54.840 -0.506 0.000 0.749 45 L CB -0.617 40.942 42.059 -0.835 0.000 0.890 45 L HN 0.156 nan 8.230 nan 0.000 0.431 46 I N -0.219 120.169 120.570 -0.304 0.000 2.151 46 I HA -0.312 3.858 4.170 0.000 0.000 0.243 46 I C 2.498 178.662 176.117 0.077 0.000 1.080 46 I CA 1.550 62.799 61.300 -0.084 0.000 1.339 46 I CB -1.416 36.552 38.000 -0.055 0.000 1.039 46 I HN 0.434 nan 8.210 nan 0.000 0.409 47 E N 0.081 120.312 120.200 0.052 0.000 2.110 47 E HA -0.234 4.116 4.350 0.000 0.000 0.193 47 E C 2.194 178.930 176.600 0.227 0.000 0.988 47 E CA 0.873 57.416 56.400 0.238 0.000 0.804 47 E CB -0.050 29.780 29.700 0.218 0.000 0.745 47 E HN 0.494 nan 8.360 nan 0.000 0.458 48 Q N -0.122 119.712 119.800 0.057 0.000 2.046 48 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 48 Q C 2.055 178.067 176.000 0.019 0.000 0.975 48 Q CA 1.503 57.312 55.803 0.009 0.000 0.836 48 Q CB -0.597 28.088 28.738 -0.088 0.000 0.896 48 Q HN 0.456 nan 8.270 nan 0.000 0.428 49 H N -0.569 118.427 119.070 -0.123 0.000 2.353 49 H HA -0.151 4.405 4.556 0.000 0.000 0.298 49 H C 0.433 175.662 175.328 -0.164 0.000 1.103 49 H CA 1.680 57.617 56.048 -0.185 0.000 1.293 49 H CB -0.074 29.527 29.762 -0.268 0.000 1.372 49 H HN 0.243 nan 8.280 nan 0.000 0.501 50 Y N 0.832 121.251 120.300 0.199 0.000 2.756 50 Y HA 0.101 4.651 4.550 0.000 0.000 0.300 50 Y C 1.722 177.835 175.900 0.356 0.000 1.113 50 Y CA -0.429 57.844 58.100 0.288 0.000 1.291 50 Y CB 0.255 38.923 38.460 0.346 0.000 1.175 50 Y HN 0.319 nan 8.280 nan 0.000 0.534 51 K N -0.189 120.380 120.400 0.282 0.000 2.113 51 K HA -0.220 4.100 4.320 0.000 0.000 0.208 51 K C 1.002 177.619 176.600 0.029 0.000 1.047 51 K CA 1.872 58.230 56.287 0.119 0.000 0.928 51 K CB -0.133 32.394 32.500 0.044 0.000 0.716 51 K HN 0.275 nan 8.250 nan 0.000 0.446 52 E N 0.634 120.884 120.200 0.083 0.000 2.401 52 E HA -0.137 4.213 4.350 0.000 0.000 0.199 52 E C 1.023 177.501 176.600 -0.202 0.000 1.023 52 E CA 0.813 57.176 56.400 -0.060 0.000 0.859 52 E CB -0.071 29.588 29.700 -0.067 0.000 0.780 52 E HN 0.616 nan 8.360 nan 0.000 0.523 53 H N -0.570 118.508 119.070 0.012 0.000 2.594 53 H HA 0.138 4.694 4.556 -0.000 0.000 0.279 53 H C 1.917 177.016 175.328 -0.381 0.000 1.042 53 H CA 0.492 56.524 56.048 -0.027 0.000 1.177 53 H CB 0.614 30.522 29.762 0.243 0.000 1.524 53 H HN 0.113 nan 8.280 nan 0.000 0.537 54 S N 0.654 115.958 115.700 -0.661 0.000 2.419 54 S HA -0.116 4.354 4.470 0.000 0.000 0.233 54 S C 1.414 175.592 174.600 -0.703 0.000 1.016 54 S CA 0.940 58.305 58.200 -1.393 0.000 0.974 54 S CB 0.097 62.723 63.200 -0.957 0.000 0.786 54 S HN 0.225 nan 8.310 nan 0.000 0.492 55 E N 1.137 121.103 120.200 -0.390 0.000 2.479 55 E HA 0.219 4.569 4.350 0.000 0.000 0.193 55 E C 0.086 176.564 176.600 -0.203 0.000 1.049 55 E CA 0.118 56.376 56.400 -0.237 0.000 0.870 55 E CB -0.088 29.509 29.700 -0.172 0.000 0.944 55 E HN 0.622 nan 8.360 nan 0.000 0.492 56 Q N 0.287 119.922 119.800 -0.275 0.000 2.299 56 Q HA 0.127 4.468 4.340 0.000 0.000 0.246 56 Q C 1.351 177.165 176.000 -0.309 0.000 0.935 56 Q CA -0.006 55.574 55.803 -0.372 0.000 0.887 56 Q CB 1.463 29.713 28.738 -0.814 0.000 1.223 56 Q HN 0.095 nan 8.270 nan 0.000 0.439 57 S N 1.166 116.743 115.700 -0.206 0.000 2.423 57 S HA -0.183 4.287 4.470 0.000 0.000 0.231 57 S C 1.466 176.069 174.600 0.005 0.000 1.014 57 S CA 1.370 59.539 58.200 -0.052 0.000 0.965 57 S CB -0.395 62.820 63.200 0.024 0.000 0.785 57 S HN 0.681 nan 8.310 nan 0.000 0.495 58 Y N -1.037 119.317 120.300 0.091 0.000 2.490 58 Y HA 0.403 4.953 4.550 -0.000 0.000 0.281 58 Y C 1.681 177.633 175.900 0.087 0.000 1.174 58 Y CA -1.040 57.096 58.100 0.061 0.000 1.295 58 Y CB -0.971 37.502 38.460 0.021 0.000 1.062 58 Y HN 0.220 nan 8.280 nan 0.000 0.522 59 F N 2.063 121.897 119.950 -0.195 0.000 2.087 59 F HA -0.326 4.201 4.527 -0.000 0.000 0.299 59 F C 2.444 178.256 175.800 0.021 0.000 1.100 59 F CA 2.279 60.231 58.000 -0.080 0.000 1.226 59 F CB -0.313 38.622 39.000 -0.109 0.000 0.983 59 F HN 0.245 nan 8.300 nan 0.000 0.479 60 N N 0.092 118.779 118.700 -0.021 0.000 2.106 60 N HA -0.198 4.542 4.740 0.000 0.000 0.188 60 N C 1.396 176.857 175.510 -0.082 0.000 1.029 60 N CA 1.646 54.630 53.050 -0.109 0.000 0.848 60 N CB -0.268 38.224 38.487 0.008 0.000 1.007 60 N HN 0.292 nan 8.380 nan 0.000 0.423 61 D N 1.172 121.574 120.400 0.003 0.000 2.123 61 D HA -0.164 4.476 4.640 0.000 0.000 0.196 61 D C 1.996 178.319 176.300 0.040 0.000 0.992 61 D CA 0.511 54.528 54.000 0.030 0.000 0.833 61 D CB -0.424 40.408 40.800 0.054 0.000 0.954 61 D HN 0.247 nan 8.370 nan 0.000 0.455 62 L N 0.527 121.766 121.223 0.027 0.000 2.012 62 L HA -0.174 4.166 4.340 0.000 0.000 0.210 62 L C 2.191 179.047 176.870 -0.022 0.000 1.073 62 L CA 1.695 56.544 54.840 0.017 0.000 0.748 62 L CB -0.681 41.350 42.059 -0.046 0.000 0.891 62 L HN 0.059 nan 8.230 nan 0.000 0.431 63 C N -0.039 119.146 119.300 -0.192 0.000 2.429 63 C HA -0.127 4.333 4.460 0.000 0.000 0.277 63 C C 2.352 177.281 174.990 -0.102 0.000 1.262 63 C CA 0.697 59.595 59.018 -0.200 0.000 1.733 63 C CB -1.194 26.310 27.740 -0.394 0.000 2.010 63 C HN 0.603 nan 8.230 nan 0.000 0.483 64 D N 0.235 120.597 120.400 -0.064 0.000 2.116 64 D HA -0.175 4.465 4.640 0.000 0.000 0.193 64 D C 1.732 178.052 176.300 0.034 0.000 0.998 64 D CA 1.301 55.292 54.000 -0.014 0.000 0.836 64 D CB -0.642 40.165 40.800 0.011 0.000 0.951 64 D HN 0.594 nan 8.370 nan 0.000 0.449 65 F N 0.688 120.605 119.950 -0.055 0.000 2.095 65 F HA -0.216 4.311 4.527 0.000 0.000 0.298 65 F C 2.158 177.943 175.800 -0.025 0.000 1.104 65 F CA 1.178 59.157 58.000 -0.035 0.000 1.232 65 F CB -0.016 38.962 39.000 -0.037 0.000 0.987 65 F HN -0.171 nan 8.300 nan 0.000 0.475 66 M N 0.714 120.116 119.600 -0.329 0.000 2.374 66 M HA -0.036 4.444 4.480 0.000 0.000 0.264 66 M C 1.938 178.053 176.300 -0.308 0.000 1.067 66 M CA 1.145 56.196 55.300 -0.416 0.000 1.103 66 M CB -1.110 31.423 32.600 -0.111 0.000 1.402 66 M HN 0.318 nan 8.290 nan 0.000 0.444 67 V N -2.397 117.389 119.914 -0.214 0.000 3.647 67 V HA 0.127 4.247 4.120 0.000 0.000 0.279 67 V C 1.827 177.830 176.094 -0.150 0.000 1.314 67 V CA 0.831 63.030 62.300 -0.168 0.000 1.125 67 V CB -0.975 30.776 31.823 -0.121 0.000 0.907 67 V HN 0.423 nan 8.190 nan 0.000 0.434 68 S N -0.167 115.431 115.700 -0.171 0.000 2.522 68 S HA 0.504 4.974 4.470 0.000 0.000 0.227 68 S C 0.941 175.484 174.600 -0.094 0.000 0.986 68 S CA 0.607 58.751 58.200 -0.092 0.000 0.929 68 S CB -0.031 63.162 63.200 -0.013 0.000 0.769 68 S HN 1.221 nan 8.310 nan 0.000 0.529 69 G N 0.407 109.109 108.800 -0.164 0.000 2.554 69 G HA2 0.570 4.530 3.960 0.000 0.000 0.306 69 G HA3 0.570 4.530 3.960 0.000 0.000 0.306 69 G C -3.599 171.123 174.900 -0.295 0.000 1.320 69 G CA -1.234 43.764 45.100 -0.168 0.000 0.800 69 G HN 0.090 nan 8.290 nan 0.000 0.481 70 P HA 0.540 nan 4.420 nan 0.000 0.274 70 P C -0.584 176.311 177.300 -0.675 0.000 1.237 70 P CA -0.200 62.430 63.100 -0.783 0.000 0.793 70 P CB 1.042 32.003 31.700 -1.232 0.000 0.977 71 I N 1.388 121.694 120.570 -0.439 0.000 2.608 71 I HA 0.402 4.572 4.170 0.000 0.000 0.295 71 I C -0.196 175.979 176.117 0.097 0.000 1.049 71 I CA -0.876 60.373 61.300 -0.085 0.000 1.063 71 I CB 1.901 39.777 38.000 -0.206 0.000 1.248 71 I HN 0.105 nan 8.210 nan 0.000 0.424 72 I N 4.181 124.929 120.570 0.295 0.000 2.354 72 I HA 0.272 4.442 4.170 0.000 0.000 0.292 72 I C -0.073 176.101 176.117 0.094 0.000 0.989 72 I CA -0.280 61.200 61.300 0.300 0.000 1.188 72 I CB 1.826 40.044 38.000 0.363 0.000 1.342 72 I HN 0.543 nan 8.210 nan 0.000 0.457 73 S N 7.254 123.035 115.700 0.134 0.000 2.451 73 S HA 0.795 5.265 4.470 0.000 0.000 0.301 73 S C -0.693 174.056 174.600 0.249 0.000 1.116 73 S CA -0.672 57.509 58.200 -0.032 0.000 1.093 73 S CB 1.218 64.295 63.200 -0.206 0.000 1.017 73 S HN 0.456 nan 8.310 nan 0.000 0.482 74 I N 2.343 122.982 120.570 0.114 0.000 2.582 74 I HA 0.394 4.564 4.170 0.000 0.000 0.292 74 I C -1.033 174.995 176.117 -0.149 0.000 1.066 74 I CA -1.244 60.018 61.300 -0.064 0.000 1.053 74 I CB 2.386 40.163 38.000 -0.372 0.000 1.241 74 I HN 0.391 nan 8.210 nan 0.000 0.421 75 V N 6.140 125.870 119.914 -0.307 0.000 2.350 75 V HA 0.332 4.452 4.120 0.000 0.000 0.276 75 V C -0.700 175.224 176.094 -0.283 0.000 1.028 75 V CA -0.443 61.700 62.300 -0.262 0.000 0.860 75 V CB 0.606 32.214 31.823 -0.359 0.000 0.990 75 V HN 0.436 nan 8.190 nan 0.000 0.453 76 Y N 2.779 123.044 120.300 -0.058 0.000 2.387 76 Y HA 0.566 5.116 4.550 0.000 0.000 0.330 76 Y C 0.428 176.319 175.900 -0.016 0.000 1.133 76 Y CA -0.424 57.654 58.100 -0.038 0.000 1.152 76 Y CB 1.716 40.110 38.460 -0.110 0.000 1.215 76 Y HN 0.605 nan 8.280 nan 0.000 0.466 77 E N 1.210 121.562 120.200 0.253 0.000 2.266 77 E HA 0.722 5.072 4.350 0.000 0.000 0.268 77 E C -0.919 175.869 176.600 0.314 0.000 0.879 77 E CA -0.711 55.806 56.400 0.195 0.000 0.762 77 E CB 1.928 31.697 29.700 0.116 0.000 1.199 77 E HN 0.867 nan 8.360 nan 0.000 0.422 78 G N 1.353 110.321 108.800 0.281 0.000 2.355 78 G HA2 0.126 4.086 3.960 0.000 0.000 0.296 78 G HA3 0.126 4.086 3.960 0.000 0.000 0.296 78 G C -1.034 174.000 174.900 0.224 0.000 1.507 78 G CA -0.822 44.456 45.100 0.297 0.000 0.823 78 G HN 0.384 nan 8.290 nan 0.000 0.569 79 T N 1.959 116.595 114.554 0.138 0.000 2.871 79 T HA 0.299 4.649 4.350 0.000 0.000 0.296 79 T C 0.351 175.140 174.700 0.148 0.000 0.998 79 T CA 1.272 63.433 62.100 0.102 0.000 1.162 79 T CB 0.270 69.165 68.868 0.046 0.000 0.947 79 T HN 0.656 nan 8.240 nan 0.000 0.536 80 D N 1.239 121.705 120.400 0.111 0.000 2.811 80 D HA -0.249 4.391 4.640 0.000 0.000 0.231 80 D C 1.292 177.666 176.300 0.123 0.000 1.157 80 D CA 0.831 54.889 54.000 0.097 0.000 0.716 80 D CB -1.088 39.760 40.800 0.079 0.000 1.077 80 D HN 0.741 nan 8.370 nan 0.000 0.428 81 A N -0.192 122.714 122.820 0.142 0.000 1.940 81 A HA -0.182 4.138 4.320 0.000 0.000 0.219 81 A C 2.375 179.872 177.584 -0.145 0.000 1.176 81 A CA 1.482 53.525 52.037 0.011 0.000 0.631 81 A CB -0.290 18.701 19.000 -0.014 0.000 0.814 81 A HN 0.454 nan 8.150 nan 0.000 0.446 82 I N 0.437 120.975 120.570 -0.052 0.000 2.113 82 I HA -0.281 3.889 4.170 0.000 0.000 0.238 82 I C 2.989 179.070 176.117 -0.059 0.000 1.070 82 I CA 1.822 63.087 61.300 -0.057 0.000 1.332 82 I CB -0.363 37.629 38.000 -0.013 0.000 1.044 82 I HN 0.504 nan 8.210 nan 0.000 0.402 83 S N 0.700 116.389 115.700 -0.020 0.000 2.382 83 S HA -0.183 4.287 4.470 0.000 0.000 0.228 83 S C 1.972 176.565 174.600 -0.011 0.000 1.027 83 S CA 0.954 59.148 58.200 -0.010 0.000 0.991 83 S CB -0.437 62.770 63.200 0.011 0.000 0.823 83 S HN 0.357 nan 8.310 nan 0.000 0.469 84 K N 0.926 121.331 120.400 0.010 0.000 2.057 84 K HA 0.120 4.440 4.320 0.000 0.000 0.207 84 K C 2.079 178.659 176.600 -0.033 0.000 1.049 84 K CA 1.642 57.964 56.287 0.058 0.000 0.931 84 K CB -0.391 32.270 32.500 0.269 0.000 0.714 84 K HN 0.430 nan 8.250 nan 0.000 0.440 85 I N 0.743 121.194 120.570 -0.198 0.000 2.439 85 I HA -0.200 3.970 4.170 0.000 0.000 0.251 85 I C 2.305 178.338 176.117 -0.139 0.000 1.139 85 I CA 0.644 61.790 61.300 -0.256 0.000 1.438 85 I CB -0.128 37.608 38.000 -0.440 0.000 1.085 85 I HN 0.107 nan 8.210 nan 0.000 0.427 86 R N 1.035 121.472 120.500 -0.105 0.000 2.081 86 R HA -0.110 4.230 4.340 0.000 0.000 0.235 86 R C 2.300 178.574 176.300 -0.044 0.000 1.131 86 R CA 1.318 57.376 56.100 -0.071 0.000 0.960 86 R CB -0.578 29.691 30.300 -0.051 0.000 0.856 86 R HN 0.419 nan 8.270 nan 0.000 0.436 87 R N 0.272 120.754 120.500 -0.029 0.000 2.092 87 R HA 0.016 4.356 4.340 0.000 0.000 0.231 87 R C 2.448 178.740 176.300 -0.013 0.000 1.119 87 R CA 0.818 56.911 56.100 -0.012 0.000 0.970 87 R CB -0.274 30.028 30.300 0.003 0.000 0.864 87 R HN 0.178 nan 8.270 nan 0.000 0.440 88 L N 0.687 121.898 121.223 -0.019 0.000 2.093 88 L HA -0.191 4.149 4.340 0.000 0.000 0.208 88 L C 2.841 179.694 176.870 -0.028 0.000 1.085 88 L CA 1.232 56.060 54.840 -0.019 0.000 0.755 88 L CB -0.451 41.594 42.059 -0.023 0.000 0.904 88 L HN 0.298 nan 8.230 nan 0.000 0.435 89 Q N 0.475 120.249 119.800 -0.042 0.000 2.030 89 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 89 Q C 0.830 176.819 176.000 -0.020 0.000 0.986 89 Q CA 1.232 57.014 55.803 -0.035 0.000 0.843 89 Q CB 0.058 28.767 28.738 -0.048 0.000 0.904 89 Q HN 0.433 nan 8.270 nan 0.000 0.420 90 G N 0.949 109.738 108.800 -0.018 0.000 2.699 90 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 90 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 90 G C -0.979 173.916 174.900 -0.008 0.000 1.301 90 G CA -0.221 44.873 45.100 -0.011 0.000 0.816 90 G HN 0.523 nan 8.290 nan 0.000 0.595 91 N N -0.319 118.377 118.700 -0.006 0.000 2.441 91 N HA 0.103 4.843 4.740 0.000 0.000 0.251 91 N C 1.964 177.470 175.510 -0.007 0.000 1.242 91 N CA 0.812 53.860 53.050 -0.003 0.000 0.898 91 N CB 0.505 38.990 38.487 -0.003 0.000 1.100 91 N HN 0.623 nan 8.380 nan 0.000 0.443 92 T N 0.881 115.432 114.554 -0.004 0.000 2.788 92 T HA -0.136 4.214 4.350 0.000 0.000 0.268 92 T C 0.931 175.610 174.700 -0.035 0.000 1.044 92 T CA 0.799 62.890 62.100 -0.016 0.000 1.139 92 T CB -0.170 68.689 68.868 -0.015 0.000 0.867 92 T HN 0.482 nan 8.240 nan 0.000 0.454 93 N N 1.878 120.562 118.700 -0.028 0.000 2.422 93 N HA 0.133 4.873 4.740 0.000 0.000 0.264 93 N C -2.327 173.166 175.510 -0.028 0.000 1.063 93 N CA -2.026 51.004 53.050 -0.033 0.000 0.959 93 N CB 1.884 40.356 38.487 -0.024 0.000 1.087 93 N HN -0.037 nan 8.380 nan 0.000 0.483 94 P HA -0.005 nan 4.420 nan 0.000 0.228 94 P C 1.140 178.427 177.300 -0.021 0.000 1.151 94 P CA 0.784 63.867 63.100 -0.029 0.000 0.770 94 P CB 0.340 32.018 31.700 -0.036 0.000 0.786 95 L N -1.995 119.216 121.223 -0.020 0.000 2.418 95 L HA 0.067 4.407 4.340 0.000 0.000 0.218 95 L C 2.057 178.921 176.870 -0.011 0.000 1.125 95 L CA 0.977 55.808 54.840 -0.014 0.000 0.835 95 L CB -0.425 41.626 42.059 -0.013 0.000 0.953 95 L HN -0.012 nan 8.230 nan 0.000 0.454 96 A N -1.125 121.689 122.820 -0.011 0.000 2.138 96 A HA 0.125 4.445 4.320 0.000 0.000 0.203 96 A C 1.164 178.743 177.584 -0.007 0.000 1.286 96 A CA 0.205 52.238 52.037 -0.007 0.000 0.929 96 A CB 0.044 19.041 19.000 -0.005 0.000 0.975 96 A HN 0.283 nan 8.150 nan 0.000 0.480 97 S N 0.982 116.677 115.700 -0.010 0.000 2.546 97 S HA 0.494 4.964 4.470 0.000 0.000 0.290 97 S C 0.303 174.898 174.600 -0.008 0.000 1.290 97 S CA -0.022 58.172 58.200 -0.009 0.000 1.069 97 S CB 0.663 63.856 63.200 -0.011 0.000 0.846 97 S HN 1.124 nan 8.310 nan 0.000 0.495 98 A N 4.645 127.461 122.820 -0.006 0.000 2.331 98 A HA 0.634 4.955 4.320 0.000 0.000 0.283 98 A C -2.347 175.234 177.584 -0.005 0.000 1.142 98 A CA -2.017 50.017 52.037 -0.005 0.000 0.812 98 A CB -0.329 18.669 19.000 -0.004 0.000 1.074 98 A HN 0.680 nan 8.150 nan 0.000 0.497 99 P HA 0.268 nan 4.420 nan 0.000 0.266 99 P C 1.115 178.413 177.300 -0.004 0.000 1.195 99 P CA 1.801 64.898 63.100 -0.005 0.000 0.768 99 P CB 0.754 32.451 31.700 -0.005 0.000 0.838 100 G N 1.093 109.890 108.800 -0.004 0.000 2.279 100 G HA2 -0.212 3.748 3.960 0.000 0.000 0.223 100 G HA3 -0.212 3.748 3.960 0.000 0.000 0.223 100 G C 0.404 175.302 174.900 -0.004 0.000 1.015 100 G CA 0.262 45.360 45.100 -0.004 0.000 0.621 100 G HN 0.833 nan 8.290 nan 0.000 0.506 101 T N -0.612 113.939 114.554 -0.005 0.000 2.849 101 T HA 0.696 5.046 4.350 0.000 0.000 0.284 101 T C 1.763 176.458 174.700 -0.008 0.000 1.004 101 T CA -0.021 62.075 62.100 -0.007 0.000 1.021 101 T CB 1.496 70.359 68.868 -0.008 0.000 1.013 101 T HN 0.269 nan 8.240 nan 0.000 0.527 102 I N 0.596 121.160 120.570 -0.010 0.000 2.127 102 I HA -0.155 4.015 4.170 0.000 0.000 0.241 102 I C 3.131 179.245 176.117 -0.005 0.000 1.075 102 I CA 1.446 62.741 61.300 -0.008 0.000 1.334 102 I CB -0.319 37.674 38.000 -0.011 0.000 1.040 102 I HN 0.674 nan 8.210 nan 0.000 0.405 103 R N 0.481 120.978 120.500 -0.005 0.000 2.075 103 R HA -0.071 4.269 4.340 0.000 0.000 0.232 103 R C 2.431 178.725 176.300 -0.009 0.000 1.126 103 R CA 1.300 57.397 56.100 -0.006 0.000 0.963 103 R CB -0.735 29.561 30.300 -0.006 0.000 0.858 103 R HN 0.458 nan 8.270 nan 0.000 0.435 104 G N 1.040 109.835 108.800 -0.008 0.000 2.442 104 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 104 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 104 G C 0.804 175.699 174.900 -0.008 0.000 1.141 104 G CA 1.135 46.230 45.100 -0.008 0.000 0.763 104 G HN 0.231 nan 8.290 nan 0.000 0.554 105 D N -0.370 120.026 120.400 -0.007 0.000 2.240 105 D HA 0.114 4.754 4.640 0.000 0.000 0.206 105 D C 2.336 178.632 176.300 -0.006 0.000 0.963 105 D CA 0.486 54.482 54.000 -0.006 0.000 0.863 105 D CB 0.313 41.110 40.800 -0.005 0.000 0.973 105 D HN 0.370 nan 8.370 nan 0.000 0.501 106 L N -0.721 120.499 121.223 -0.005 0.000 2.902 106 L HA 0.385 4.725 4.340 0.000 0.000 0.254 106 L C 0.626 177.493 176.870 -0.004 0.000 1.115 106 L CA -0.123 54.715 54.840 -0.004 0.000 0.947 106 L CB 0.643 42.701 42.059 -0.002 0.000 1.369 106 L HN -0.190 nan 8.230 nan 0.000 0.538 107 A N 0.103 122.918 122.820 -0.008 0.000 2.312 107 A HA 0.561 4.881 4.320 0.000 0.000 0.326 107 A C 0.000 177.570 177.584 -0.023 0.000 1.172 107 A CA -0.169 51.860 52.037 -0.014 0.000 0.821 107 A CB 0.796 19.788 19.000 -0.013 0.000 1.166 107 A HN 0.120 nan 8.150 nan 0.000 0.493 108 N N 0.060 118.740 118.700 -0.033 0.000 2.240 108 N HA 0.176 4.916 4.740 0.000 0.000 0.240 108 N C -1.412 174.066 175.510 -0.054 0.000 1.277 108 N CA 0.018 53.046 53.050 -0.037 0.000 0.873 108 N CB 0.501 38.971 38.487 -0.028 0.000 1.222 108 N HN 0.767 nan 8.380 nan 0.000 0.507 109 D N -0.922 119.434 120.400 -0.073 0.000 2.756 109 D HA 0.261 4.901 4.640 0.000 0.000 0.226 109 D C 0.627 176.857 176.300 -0.116 0.000 1.186 109 D CA -0.594 53.344 54.000 -0.103 0.000 0.845 109 D CB 1.580 42.295 40.800 -0.141 0.000 1.610 109 D HN -0.053 nan 8.370 nan 0.000 0.465 110 I N 1.869 122.363 120.570 -0.127 0.000 2.546 110 I HA 0.102 4.272 4.170 0.000 0.000 0.255 110 I C 1.544 177.543 176.117 -0.196 0.000 1.163 110 I CA 1.482 62.696 61.300 -0.143 0.000 1.457 110 I CB 0.153 38.067 38.000 -0.144 0.000 1.092 110 I HN 0.537 nan 8.210 nan 0.000 0.434 111 G N -0.430 108.224 108.800 -0.244 0.000 2.497 111 G HA2 -0.002 3.958 3.960 0.000 0.000 0.210 111 G HA3 -0.002 3.958 3.960 0.000 0.000 0.210 111 G C 0.430 175.076 174.900 -0.422 0.000 1.177 111 G CA -0.240 44.666 45.100 -0.323 0.000 0.822 111 G HN 0.377 nan 8.290 nan 0.000 0.550 112 E N 1.737 121.629 120.200 -0.513 0.000 1.865 112 E HA 0.163 4.513 4.350 0.000 0.000 0.269 112 E C -0.361 176.134 176.600 -0.175 0.000 1.177 112 E CA -0.221 55.845 56.400 -0.557 0.000 0.932 112 E CB 0.260 29.631 29.700 -0.548 0.000 1.066 112 E HN 0.562 nan 8.360 nan 0.000 0.405 113 N N 3.678 122.352 118.700 -0.044 0.000 2.299 113 N HA 0.109 4.849 4.740 0.000 0.000 0.246 113 N C 0.539 176.092 175.510 0.072 0.000 1.254 113 N CA -0.319 52.735 53.050 0.006 0.000 0.879 113 N CB 0.100 38.579 38.487 -0.013 0.000 1.214 113 N HN 0.462 nan 8.380 nan 0.000 0.510 114 L N -1.807 119.495 121.223 0.131 0.000 4.081 114 L HA -0.283 4.057 4.340 0.000 0.000 0.374 114 L C 0.031 176.973 176.870 0.119 0.000 0.713 114 L CA 1.757 56.672 54.840 0.124 0.000 2.809 114 L CB -1.105 40.991 42.059 0.062 0.000 0.820 114 L HN 0.485 nan 8.230 nan 0.000 0.697 115 I N -1.312 119.327 120.570 0.115 0.000 2.692 115 I HA 0.452 4.622 4.170 0.000 0.000 0.293 115 I C -0.653 175.550 176.117 0.145 0.000 1.200 115 I CA -0.670 60.691 61.300 0.101 0.000 1.036 115 I CB 1.958 39.987 38.000 0.049 0.000 1.258 115 I HN 0.149 nan 8.210 nan 0.000 0.421 116 H N 6.334 125.440 119.070 0.060 0.000 2.472 116 H HA 0.872 5.428 4.556 0.000 0.000 0.338 116 H C -1.279 174.079 175.328 0.050 0.000 1.133 116 H CA -0.190 55.911 56.048 0.089 0.000 1.216 116 H CB 1.835 31.662 29.762 0.108 0.000 1.497 116 H HN 0.734 nan 8.280 nan 0.000 0.500 117 A N 3.261 125.705 122.820 -0.625 0.000 2.422 117 A HA 0.476 4.796 4.320 0.000 0.000 0.302 117 A C -0.616 176.637 177.584 -0.552 0.000 1.041 117 A CA -0.796 50.990 52.037 -0.417 0.000 0.708 117 A CB 1.247 20.126 19.000 -0.202 0.000 1.257 117 A HN 0.768 nan 8.150 nan 0.000 0.414 118 S N 1.161 116.739 115.700 -0.204 0.000 2.558 118 S HA 0.134 4.604 4.470 0.000 0.000 0.288 118 S C 0.731 175.301 174.600 -0.051 0.000 1.318 118 S CA 0.661 58.845 58.200 -0.028 0.000 1.056 118 S CB 0.527 63.774 63.200 0.078 0.000 0.853 118 S HN 0.822 nan 8.310 nan 0.000 0.505 119 D N -0.293 120.106 120.400 -0.000 0.000 2.360 119 D HA 0.075 4.715 4.640 0.000 0.000 0.210 119 D C 0.454 176.763 176.300 0.016 0.000 1.047 119 D CA 0.059 54.061 54.000 0.004 0.000 0.854 119 D CB 0.027 40.846 40.800 0.031 0.000 0.936 119 D HN 0.438 nan 8.370 nan 0.000 0.514 120 S N -1.624 114.092 115.700 0.026 0.000 2.588 120 S HA 0.292 4.762 4.470 0.000 0.000 0.269 120 S C 0.511 175.130 174.600 0.032 0.000 1.157 120 S CA -0.850 57.366 58.200 0.027 0.000 0.824 120 S CB 1.706 64.924 63.200 0.030 0.000 1.126 120 S HN -0.121 nan 8.310 nan 0.000 0.464 121 E N 0.638 120.856 120.200 0.030 0.000 2.085 121 E HA -0.203 4.147 4.350 0.000 0.000 0.194 121 E C 0.751 177.375 176.600 0.039 0.000 0.994 121 E CA 1.915 58.335 56.400 0.033 0.000 0.801 121 E CB -0.254 29.464 29.700 0.029 0.000 0.743 121 E HN 0.635 nan 8.360 nan 0.000 0.453 122 D N 0.173 120.594 120.400 0.035 0.000 2.084 122 D HA -0.144 4.496 4.640 0.000 0.000 0.194 122 D C 2.232 178.560 176.300 0.046 0.000 0.990 122 D CA 1.823 55.844 54.000 0.036 0.000 0.826 122 D CB -0.456 40.361 40.800 0.029 0.000 0.971 122 D HN 0.156 nan 8.370 nan 0.000 0.453 123 S N 0.366 116.096 115.700 0.051 0.000 2.428 123 S HA 0.051 4.521 4.470 0.000 0.000 0.230 123 S C 2.124 176.778 174.600 0.090 0.000 1.014 123 S CA 0.899 59.137 58.200 0.064 0.000 0.957 123 S CB -0.239 63.002 63.200 0.068 0.000 0.784 123 S HN 0.246 nan 8.310 nan 0.000 0.499 124 A N 1.936 124.807 122.820 0.085 0.000 1.883 124 A HA 0.017 4.337 4.320 0.000 0.000 0.217 124 A C 2.416 180.067 177.584 0.110 0.000 1.186 124 A CA 1.818 53.916 52.037 0.101 0.000 0.624 124 A CB -1.294 17.749 19.000 0.070 0.000 0.822 124 A HN 0.442 nan 8.150 nan 0.000 0.444 125 V N 0.748 120.713 119.914 0.085 0.000 2.287 125 V HA -0.286 3.834 4.120 0.000 0.000 0.248 125 V C 2.252 178.405 176.094 0.098 0.000 1.053 125 V CA 2.423 64.773 62.300 0.083 0.000 1.027 125 V CB -0.898 30.961 31.823 0.059 0.000 0.646 125 V HN 0.521 nan 8.190 nan 0.000 0.447 126 D N -0.172 120.280 120.400 0.087 0.000 2.104 126 D HA -0.171 4.469 4.640 0.000 0.000 0.194 126 D C 2.243 178.619 176.300 0.126 0.000 0.994 126 D CA 1.511 55.560 54.000 0.082 0.000 0.830 126 D CB -0.211 40.620 40.800 0.053 0.000 0.959 126 D HN 0.574 nan 8.370 nan 0.000 0.452 127 E N 0.040 120.346 120.200 0.177 0.000 2.107 127 E HA -0.049 4.301 4.350 0.000 0.000 0.191 127 E C 2.362 179.220 176.600 0.430 0.000 0.982 127 E CA 0.248 56.840 56.400 0.320 0.000 0.809 127 E CB 0.021 29.932 29.700 0.352 0.000 0.756 127 E HN 0.278 nan 8.360 nan 0.000 0.459 128 I N 1.336 122.104 120.570 0.329 0.000 2.226 128 I HA -0.284 3.886 4.170 0.000 0.000 0.245 128 I C 2.600 178.942 176.117 0.375 0.000 1.100 128 I CA 1.360 62.886 61.300 0.378 0.000 1.374 128 I CB -0.314 37.814 38.000 0.213 0.000 1.057 128 I HN 0.141 nan 8.210 nan 0.000 0.413 129 S N 0.734 116.574 115.700 0.234 0.000 2.428 129 S HA -0.072 4.398 4.470 0.000 0.000 0.230 129 S C 1.940 176.612 174.600 0.119 0.000 1.014 129 S CA 0.649 58.950 58.200 0.167 0.000 0.957 129 S CB -0.640 62.621 63.200 0.102 0.000 0.784 129 S HN 0.394 nan 8.310 nan 0.000 0.499 130 I N -0.345 120.282 120.570 0.094 0.000 2.163 130 I HA -0.081 4.089 4.170 0.000 0.000 0.240 130 I C 2.229 178.210 176.117 -0.227 0.000 1.081 130 I CA 1.432 62.664 61.300 -0.113 0.000 1.353 130 I CB -0.289 37.590 38.000 -0.202 0.000 1.054 130 I HN 0.345 nan 8.210 nan 0.000 0.407 131 W N -0.443 120.849 121.300 -0.014 0.000 2.658 131 W HA 0.053 4.713 4.660 0.000 0.000 0.263 131 W C 0.479 176.773 176.519 -0.374 0.000 1.274 131 W CA 0.098 57.330 57.345 -0.188 0.000 1.343 131 W CB 0.075 29.392 29.460 -0.239 0.000 1.106 131 W HN -0.095 nan 8.180 nan 0.000 0.615 132 F N 1.013 121.146 119.950 0.305 0.000 2.593 132 F HA 0.318 4.845 4.527 -0.000 0.000 0.336 132 F C -1.834 174.040 175.800 0.124 0.000 1.491 132 F CA -2.308 55.816 58.000 0.206 0.000 1.114 132 F CB -0.493 38.613 39.000 0.177 0.000 1.468 132 F HN -0.368 nan 8.300 nan 0.000 0.579 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.173 63.100 0.121 0.000 0.800 133 P CB 0.000 31.737 31.700 0.062 0.000 0.726