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 3ecw_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNRAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.068 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.041 19.000 0.069 0.000 0.831 2 T N 2.304 116.899 114.554 0.069 0.000 2.884 2 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 2 T C -0.205 174.551 174.700 0.094 0.000 0.998 2 T CA 0.323 62.463 62.100 0.066 0.000 1.124 2 T CB -0.063 68.833 68.868 0.047 0.000 0.931 2 T HN 0.509 nan 8.240 nan 0.000 0.531 3 K N 2.026 122.475 120.400 0.083 0.000 2.422 3 K HA 0.775 5.094 4.320 -0.000 0.000 0.251 3 K C -1.125 175.515 176.600 0.068 0.000 0.933 3 K CA -0.721 55.630 56.287 0.106 0.000 0.798 3 K CB 2.172 34.731 32.500 0.098 0.000 1.238 3 K HN 0.693 nan 8.250 nan 0.000 0.428 4 A N 1.340 124.218 122.820 0.096 0.000 2.594 4 A HA 0.764 5.084 4.320 -0.000 0.000 0.291 4 A C -1.655 176.027 177.584 0.162 0.000 1.105 4 A CA -0.671 51.390 52.037 0.041 0.000 0.694 4 A CB 1.919 20.827 19.000 -0.153 0.000 1.291 4 A HN 0.392 nan 8.150 nan 0.000 0.410 5 V N -0.596 119.383 119.914 0.110 0.000 3.049 5 V HA 0.734 4.854 4.120 -0.000 0.000 0.309 5 V C -1.367 174.811 176.094 0.140 0.000 1.148 5 V CA -0.397 61.988 62.300 0.142 0.000 0.990 5 V CB 1.802 33.642 31.823 0.028 0.000 1.039 5 V HN 1.671 nan 8.190 nan 0.000 0.430 6 C N 4.993 124.405 119.300 0.187 0.000 2.481 6 C HA 0.771 5.230 4.460 -0.000 0.000 0.324 6 C C -0.733 174.293 174.990 0.061 0.000 1.170 6 C CA -0.357 58.736 59.018 0.125 0.000 1.361 6 C CB 0.883 28.760 27.740 0.229 0.000 1.977 6 C HN 0.824 nan 8.230 nan 0.000 0.459 7 V N 7.228 127.158 119.914 0.027 0.000 2.364 7 V HA 0.384 4.504 4.120 -0.000 0.000 0.272 7 V C -0.304 175.795 176.094 0.009 0.000 1.036 7 V CA -0.417 61.890 62.300 0.011 0.000 0.880 7 V CB 1.038 32.862 31.823 0.001 0.000 0.991 7 V HN 0.629 nan 8.190 nan 0.000 0.460 8 L N 6.980 128.210 121.223 0.012 0.000 2.276 8 L HA 0.597 4.936 4.340 -0.000 0.000 0.286 8 L C 0.218 177.083 176.870 -0.008 0.000 1.061 8 L CA 0.049 54.892 54.840 0.005 0.000 0.807 8 L CB 0.944 43.015 42.059 0.021 0.000 1.177 8 L HN 0.551 nan 8.230 nan 0.000 0.429 9 K N 2.062 122.451 120.400 -0.018 0.000 2.502 9 K HA 0.831 5.151 4.320 -0.000 0.000 0.257 9 K C -0.150 176.431 176.600 -0.030 0.000 0.938 9 K CA -0.604 55.670 56.287 -0.022 0.000 0.819 9 K CB 2.800 35.289 32.500 -0.018 0.000 1.333 9 K HN 0.701 nan 8.250 nan 0.000 0.434 10 G N 0.318 109.100 108.800 -0.031 0.000 3.039 10 G HA2 0.160 4.120 3.960 -0.000 0.000 0.202 10 G HA3 0.160 4.120 3.960 -0.000 0.000 0.202 10 G C -0.479 174.406 174.900 -0.026 0.000 1.151 10 G CA -0.216 44.864 45.100 -0.034 0.000 0.836 10 G HN 0.401 nan 8.290 nan 0.000 0.598 11 D N -0.145 120.240 120.400 -0.024 0.000 2.333 11 D HA 0.200 4.840 4.640 -0.000 0.000 0.208 11 D C 1.406 177.697 176.300 -0.014 0.000 0.984 11 D CA 1.051 55.041 54.000 -0.017 0.000 0.873 11 D CB 0.795 41.586 40.800 -0.014 0.000 0.935 11 D HN 0.387 nan 8.370 nan 0.000 0.521 12 G N 0.780 109.570 108.800 -0.016 0.000 3.247 12 G HA2 0.260 4.220 3.960 -0.000 0.000 0.163 12 G HA3 0.260 4.220 3.960 -0.000 0.000 0.163 12 G C -1.659 173.231 174.900 -0.017 0.000 1.206 12 G CA -0.386 44.706 45.100 -0.014 0.000 0.918 12 G HN -0.080 nan 8.290 nan 0.000 0.625 13 P HA 0.160 nan 4.420 nan 0.000 0.245 13 P C -0.008 177.275 177.300 -0.029 0.000 1.212 13 P CA 0.129 63.217 63.100 -0.020 0.000 0.774 13 P CB 0.246 31.935 31.700 -0.017 0.000 0.999 14 V N 2.832 122.724 119.914 -0.036 0.000 2.488 14 V HA 0.184 4.304 4.120 -0.000 0.000 0.277 14 V C 0.478 176.550 176.094 -0.036 0.000 1.046 14 V CA 0.099 62.370 62.300 -0.048 0.000 0.986 14 V CB 0.447 32.229 31.823 -0.069 0.000 0.989 14 V HN 0.298 nan 8.190 nan 0.000 0.475 15 Q N 3.898 123.679 119.800 -0.032 0.000 2.472 15 Q HA 0.840 5.180 4.340 -0.000 0.000 0.281 15 Q C -0.493 175.497 176.000 -0.017 0.000 0.997 15 Q CA -0.764 55.027 55.803 -0.021 0.000 0.828 15 Q CB 2.788 31.516 28.738 -0.017 0.000 1.443 15 Q HN 0.863 nan 8.270 nan 0.000 0.390 16 G N 0.494 109.289 108.800 -0.008 0.000 2.315 16 G HA2 0.462 4.422 3.960 -0.000 0.000 0.294 16 G HA3 0.462 4.422 3.960 -0.000 0.000 0.294 16 G C -1.910 172.986 174.900 -0.005 0.000 1.300 16 G CA -0.846 44.249 45.100 -0.008 0.000 0.843 16 G HN 0.575 nan 8.290 nan 0.000 0.527 17 I N 0.694 121.251 120.570 -0.021 0.000 2.512 17 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 17 I C -0.900 175.157 176.117 -0.099 0.000 1.069 17 I CA -0.755 60.521 61.300 -0.041 0.000 1.056 17 I CB 2.092 40.065 38.000 -0.044 0.000 1.229 17 I HN 0.209 nan 8.210 nan 0.000 0.429 18 I N 5.486 125.987 120.570 -0.114 0.000 2.410 18 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 18 I C -0.450 175.416 176.117 -0.417 0.000 1.009 18 I CA -0.518 60.628 61.300 -0.257 0.000 1.111 18 I CB 1.438 39.386 38.000 -0.086 0.000 1.262 18 I HN 0.556 nan 8.210 nan 0.000 0.443 19 N N 5.789 124.004 118.700 -0.809 0.000 2.489 19 N HA 0.609 5.348 4.740 -0.000 0.000 0.284 19 N C -1.210 173.666 175.510 -1.056 0.000 1.158 19 N CA -0.189 52.297 53.050 -0.939 0.000 0.965 19 N CB 2.049 39.523 38.487 -1.687 0.000 1.195 19 N HN 0.213 nan 8.380 nan 0.000 0.506 20 F N 0.049 119.730 119.950 -0.449 0.000 2.557 20 F HA 0.319 4.846 4.527 0.000 0.000 0.316 20 F C 0.253 176.076 175.800 0.040 0.000 1.141 20 F CA -0.749 57.184 58.000 -0.113 0.000 0.922 20 F CB 1.911 40.889 39.000 -0.037 0.000 1.194 20 F HN 0.321 nan 8.300 nan 0.000 0.443 21 E N 2.408 122.861 120.200 0.422 0.000 2.256 21 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 21 E C -1.571 175.190 176.600 0.268 0.000 0.877 21 E CA -0.640 55.980 56.400 0.367 0.000 0.757 21 E CB 1.864 31.849 29.700 0.475 0.000 1.183 21 E HN 0.709 nan 8.360 nan 0.000 0.418 22 Q N 4.543 124.457 119.800 0.190 0.000 2.771 22 Q HA 0.227 4.567 4.340 -0.000 0.000 0.247 22 Q C -0.154 175.907 176.000 0.103 0.000 0.986 22 Q CA -0.229 55.657 55.803 0.140 0.000 0.713 22 Q CB 0.842 29.657 28.738 0.128 0.000 1.241 22 Q HN 0.542 nan 8.270 nan 0.000 0.488 23 K N 0.714 121.168 120.400 0.089 0.000 2.097 23 K HA -0.070 4.249 4.320 -0.000 0.000 0.205 23 K C 0.350 176.981 176.600 0.053 0.000 1.050 23 K CA 0.998 57.324 56.287 0.066 0.000 0.938 23 K CB 0.322 32.854 32.500 0.054 0.000 0.718 23 K HN 0.545 nan 8.250 nan 0.000 0.442 24 E N 0.533 120.764 120.200 0.052 0.000 2.166 24 E HA 0.089 4.439 4.350 -0.000 0.000 0.275 24 E C 0.013 176.641 176.600 0.047 0.000 0.941 24 E CA -0.223 56.203 56.400 0.043 0.000 0.784 24 E CB 1.843 31.563 29.700 0.034 0.000 1.115 24 E HN -0.000 nan 8.360 nan 0.000 0.399 25 S N 2.382 118.105 115.700 0.040 0.000 2.537 25 S HA -0.180 4.290 4.470 -0.000 0.000 0.240 25 S C 0.870 175.493 174.600 0.038 0.000 0.981 25 S CA 1.175 59.399 58.200 0.040 0.000 0.948 25 S CB -0.806 62.412 63.200 0.030 0.000 0.759 25 S HN 0.748 nan 8.310 nan 0.000 0.531 26 N N -0.120 118.601 118.700 0.035 0.000 2.159 26 N HA 0.241 4.981 4.740 -0.000 0.000 0.217 26 N C 0.837 176.370 175.510 0.039 0.000 1.223 26 N CA -0.144 52.925 53.050 0.032 0.000 0.896 26 N CB 0.261 38.759 38.487 0.019 0.000 1.064 26 N HN 0.317 nan 8.380 nan 0.000 0.518 27 G N 1.929 110.757 108.800 0.046 0.000 2.621 27 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 27 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 27 G C -2.389 172.552 174.900 0.069 0.000 1.236 27 G CA -0.891 44.240 45.100 0.051 0.000 0.958 27 G HN 0.001 nan 8.290 nan 0.000 0.512 28 P HA 0.217 nan 4.420 nan 0.000 0.272 28 P C -0.468 176.901 177.300 0.115 0.000 1.240 28 P CA -0.341 62.813 63.100 0.090 0.000 0.791 28 P CB 1.007 32.753 31.700 0.077 0.000 0.978 29 V N 2.307 122.308 119.914 0.145 0.000 2.383 29 V HA 0.179 4.299 4.120 -0.000 0.000 0.275 29 V C 0.756 176.974 176.094 0.206 0.000 1.036 29 V CA -0.506 61.911 62.300 0.195 0.000 0.889 29 V CB 0.414 32.381 31.823 0.240 0.000 0.985 29 V HN 0.400 nan 8.190 nan 0.000 0.459 30 K N 3.831 124.374 120.400 0.237 0.000 2.349 30 K HA 0.441 4.761 4.320 -0.000 0.000 0.289 30 K C -0.498 176.329 176.600 0.378 0.000 1.064 30 K CA -0.163 56.292 56.287 0.280 0.000 0.947 30 K CB 1.588 34.240 32.500 0.253 0.000 1.007 30 K HN 0.508 nan 8.250 nan 0.000 0.478 31 V N 5.248 125.312 119.914 0.250 0.000 2.448 31 V HA 0.717 4.836 4.120 -0.000 0.000 0.295 31 V C -1.756 174.435 176.094 0.162 0.000 1.025 31 V CA -0.469 61.840 62.300 0.016 0.000 0.859 31 V CB 0.295 31.986 31.823 -0.221 0.000 0.988 31 V HN 0.885 nan 8.190 nan 0.000 0.431 32 W N 5.043 126.220 121.300 -0.204 0.000 3.296 32 W HA 0.957 5.617 4.660 -0.000 0.000 0.314 32 W C -0.427 176.016 176.519 -0.126 0.000 1.238 32 W CA -0.041 57.222 57.345 -0.136 0.000 1.193 32 W CB 0.883 30.292 29.460 -0.085 0.000 1.383 32 W HN 1.052 nan 8.180 nan 0.000 0.545 33 G N 0.530 109.311 108.800 -0.030 0.000 2.498 33 G HA2 0.472 4.432 3.960 -0.000 0.000 0.181 33 G HA3 0.472 4.432 3.960 -0.000 0.000 0.181 33 G C -1.495 173.394 174.900 -0.018 0.000 1.169 33 G CA -0.133 44.919 45.100 -0.081 0.000 0.992 33 G HN 1.016 nan 8.290 nan 0.000 0.490 34 S N -0.985 114.691 115.700 -0.039 0.000 2.541 34 S HA 0.756 5.226 4.470 -0.000 0.000 0.271 34 S C -1.483 173.095 174.600 -0.037 0.000 1.133 34 S CA -0.611 57.568 58.200 -0.034 0.000 0.876 34 S CB 1.216 64.408 63.200 -0.013 0.000 1.105 34 S HN 0.675 nan 8.310 nan 0.000 0.470 35 I N 4.540 125.082 120.570 -0.046 0.000 2.436 35 I HA 0.480 4.649 4.170 -0.000 0.000 0.289 35 I C 0.011 176.099 176.117 -0.048 0.000 1.010 35 I CA -0.730 60.545 61.300 -0.042 0.000 1.098 35 I CB 1.932 39.904 38.000 -0.047 0.000 1.266 35 I HN 0.596 nan 8.210 nan 0.000 0.434 36 K N 3.465 123.840 120.400 -0.041 0.000 2.288 36 K HA 0.760 5.080 4.320 -0.000 0.000 0.234 36 K C 0.644 177.213 176.600 -0.052 0.000 1.037 36 K CA -0.217 56.045 56.287 -0.040 0.000 0.914 36 K CB 1.570 34.055 32.500 -0.025 0.000 1.197 36 K HN 0.758 nan 8.250 nan 0.000 0.471 37 G N -0.363 108.410 108.800 -0.045 0.000 2.143 37 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.249 37 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.249 37 G C -0.566 174.293 174.900 -0.068 0.000 0.981 37 G CA 0.097 45.169 45.100 -0.047 0.000 0.665 37 G HN 0.297 nan 8.290 nan 0.000 0.528 38 L N 1.942 123.110 121.223 -0.092 0.000 2.325 38 L HA 0.622 4.962 4.340 -0.000 0.000 0.279 38 L C 1.430 178.287 176.870 -0.021 0.000 1.054 38 L CA -0.236 54.504 54.840 -0.168 0.000 0.804 38 L CB 1.111 43.005 42.059 -0.275 0.000 1.200 38 L HN 0.404 nan 8.230 nan 0.000 0.436 39 T N 0.078 114.676 114.554 0.074 0.000 2.928 39 T HA 0.109 4.459 4.350 -0.000 0.000 0.305 39 T C 0.352 175.214 174.700 0.270 0.000 1.035 39 T CA -0.636 61.569 62.100 0.175 0.000 1.145 39 T CB 0.158 69.144 68.868 0.198 0.000 0.963 39 T HN 0.578 nan 8.240 nan 0.000 0.545 40 E N 1.521 121.799 120.200 0.131 0.000 2.608 40 E HA 0.334 4.684 4.350 -0.000 0.000 0.259 40 E C 0.945 177.588 176.600 0.072 0.000 0.951 40 E CA 1.224 57.681 56.400 0.094 0.000 0.945 40 E CB -0.537 29.190 29.700 0.045 0.000 0.916 40 E HN 1.086 nan 8.360 nan 0.000 0.477 41 G N 2.459 111.293 108.800 0.055 0.000 2.265 41 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.246 41 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.246 41 G C -1.720 173.142 174.900 -0.064 0.000 1.299 41 G CA -0.630 44.449 45.100 -0.035 0.000 1.117 41 G HN 0.478 nan 8.290 nan 0.000 0.485 42 L N 1.771 122.878 121.223 -0.192 0.000 2.295 42 L HA 0.725 5.064 4.340 -0.000 0.000 0.285 42 L C -0.338 176.338 176.870 -0.322 0.000 1.035 42 L CA -0.725 54.028 54.840 -0.146 0.000 0.806 42 L CB 1.225 43.229 42.059 -0.091 0.000 1.214 42 L HN 0.632 nan 8.230 nan 0.000 0.426 43 H N 2.882 121.965 119.070 0.020 0.000 2.744 43 H HA 0.398 4.954 4.556 -0.000 0.000 0.339 43 H C 0.098 175.471 175.328 0.074 0.000 1.004 43 H CA -0.630 55.452 56.048 0.057 0.000 1.257 43 H CB 1.784 31.578 29.762 0.054 0.000 1.552 43 H HN 0.765 nan 8.280 nan 0.000 0.522 44 G N 1.563 110.469 108.800 0.176 0.000 2.559 44 G HA2 0.185 4.145 3.960 -0.000 0.000 0.235 44 G HA3 0.185 4.145 3.960 -0.000 0.000 0.235 44 G C -0.941 173.942 174.900 -0.028 0.000 1.266 44 G CA 0.080 45.175 45.100 -0.009 0.000 0.847 44 G HN 0.453 nan 8.290 nan 0.000 0.583 45 F N 1.609 121.171 119.950 -0.648 0.000 3.051 45 F HA 0.427 4.954 4.527 -0.000 0.000 0.363 45 F C -0.608 175.037 175.800 -0.260 0.000 1.257 45 F CA -0.789 57.047 58.000 -0.273 0.000 1.126 45 F CB 0.961 39.911 39.000 -0.083 0.000 1.476 45 F HN 0.613 nan 8.300 nan 0.000 0.576 46 H N 3.312 122.330 119.070 -0.087 0.000 2.806 46 H HA 0.606 5.162 4.556 -0.000 0.000 0.367 46 H C -1.124 174.144 175.328 -0.099 0.000 1.136 46 H CA -1.445 54.523 56.048 -0.133 0.000 1.178 46 H CB 2.404 32.037 29.762 -0.216 0.000 1.718 46 H HN 0.211 nan 8.280 nan 0.000 0.540 47 V N 3.969 123.905 119.914 0.036 0.000 2.427 47 V HA 0.039 4.159 4.120 -0.000 0.000 0.268 47 V C 0.442 176.578 176.094 0.070 0.000 1.046 47 V CA -0.234 62.103 62.300 0.062 0.000 0.970 47 V CB -0.140 31.727 31.823 0.073 0.000 1.001 47 V HN 0.734 nan 8.190 nan 0.000 0.476 48 H N 2.933 122.035 119.070 0.052 0.000 2.508 48 H HA 0.204 4.760 4.556 -0.000 0.000 0.358 48 H C 0.937 176.203 175.328 -0.104 0.000 1.212 48 H CA -0.336 55.737 56.048 0.042 0.000 1.356 48 H CB 1.900 31.698 29.762 0.061 0.000 1.525 48 H HN 0.707 nan 8.280 nan 0.000 0.578 49 E N 1.297 121.410 120.200 -0.145 0.000 2.106 49 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 49 E C -0.440 175.805 176.600 -0.591 0.000 0.984 49 E CA 0.943 57.037 56.400 -0.511 0.000 0.806 49 E CB 0.301 29.462 29.700 -0.899 0.000 0.750 49 E HN 0.214 nan 8.360 nan 0.000 0.458 50 F N -0.846 119.101 119.950 -0.005 0.000 2.480 50 F HA 0.414 4.941 4.527 -0.000 0.000 0.329 50 F C 0.920 176.692 175.800 -0.047 0.000 1.091 50 F CA -1.085 56.891 58.000 -0.039 0.000 0.972 50 F CB 1.742 40.733 39.000 -0.015 0.000 1.150 50 F HN -0.186 nan 8.300 nan 0.000 0.467 51 G N 1.136 110.013 108.800 0.129 0.000 3.581 51 G HA2 0.136 4.096 3.960 -0.000 0.000 0.255 51 G HA3 0.136 4.096 3.960 -0.000 0.000 0.255 51 G C -0.801 174.123 174.900 0.041 0.000 1.121 51 G CA -0.075 45.051 45.100 0.043 0.000 1.739 51 G HN 0.466 nan 8.290 nan 0.000 0.646 52 D N 0.134 120.578 120.400 0.073 0.000 2.425 52 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 52 D C -0.038 176.276 176.300 0.023 0.000 1.080 52 D CA -0.765 53.257 54.000 0.036 0.000 0.836 52 D CB 1.268 42.085 40.800 0.029 0.000 1.125 52 D HN 0.083 nan 8.370 nan 0.000 0.525 53 N N 2.377 121.077 118.700 -0.000 0.000 2.416 53 N HA 0.068 4.808 4.740 -0.000 0.000 0.267 53 N C 1.270 176.773 175.510 -0.012 0.000 1.294 53 N CA -0.226 52.818 53.050 -0.009 0.000 0.891 53 N CB 0.233 38.711 38.487 -0.016 0.000 1.238 53 N HN 0.398 nan 8.380 nan 0.000 0.508 54 R N -0.797 119.695 120.500 -0.012 0.000 2.115 54 R HA 0.163 4.503 4.340 -0.000 0.000 0.226 54 R C 0.630 176.921 176.300 -0.014 0.000 1.100 54 R CA 1.371 57.462 56.100 -0.016 0.000 0.980 54 R CB -0.010 30.276 30.300 -0.022 0.000 0.875 54 R HN 0.094 nan 8.270 nan 0.000 0.445 55 A N 0.923 123.736 122.820 -0.011 0.000 2.827 55 A HA 0.559 4.879 4.320 -0.000 0.000 0.300 55 A C 0.389 177.966 177.584 -0.011 0.000 1.237 55 A CA -0.017 52.014 52.037 -0.010 0.000 0.964 55 A CB -0.116 18.880 19.000 -0.007 0.000 1.143 55 A HN 0.718 nan 8.150 nan 0.000 0.554 56 G N -1.527 107.264 108.800 -0.016 0.000 2.660 56 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.247 56 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.247 56 G C 0.791 175.672 174.900 -0.031 0.000 1.328 56 G CA -0.442 44.645 45.100 -0.023 0.000 0.884 56 G HN 0.667 nan 8.290 nan 0.000 0.531 57 c N -0.675 117.895 118.600 -0.050 0.000 2.403 57 c HA -0.035 4.535 4.570 -0.000 0.000 0.279 57 c C 3.185 177.225 174.090 -0.083 0.000 1.269 57 c CA 2.062 58.340 56.329 -0.084 0.000 1.774 57 c CB -1.534 40.904 42.510 -0.122 0.000 1.993 57 c HN 0.940 nan 8.230 nan 0.000 0.496 58 T N 0.744 115.270 114.554 -0.046 0.000 2.721 58 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 58 T C 1.895 176.606 174.700 0.018 0.000 1.038 58 T CA 2.057 64.150 62.100 -0.012 0.000 1.145 58 T CB -0.273 68.596 68.868 0.001 0.000 0.858 58 T HN 0.619 nan 8.240 nan 0.000 0.459 59 S N 0.758 116.469 115.700 0.017 0.000 2.442 59 S HA 0.012 4.482 4.470 -0.000 0.000 0.236 59 S C 2.305 176.978 174.600 0.121 0.000 1.007 59 S CA 0.702 58.931 58.200 0.049 0.000 0.965 59 S CB -0.306 62.907 63.200 0.022 0.000 0.773 59 S HN 0.614 nan 8.310 nan 0.000 0.504 60 A N 0.992 123.862 122.820 0.084 0.000 2.172 60 A HA 0.413 4.733 4.320 -0.000 0.000 0.216 60 A C 1.461 179.164 177.584 0.199 0.000 1.154 60 A CA 1.007 53.117 52.037 0.122 0.000 0.701 60 A CB -1.106 17.884 19.000 -0.016 0.000 0.789 60 A HN 0.788 nan 8.150 nan 0.000 0.465 61 G N -0.752 108.174 108.800 0.210 0.000 2.598 61 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 61 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 61 G C -2.334 172.701 174.900 0.224 0.000 1.302 61 G CA -0.148 45.079 45.100 0.212 0.000 0.903 61 G HN 0.522 nan 8.290 nan 0.000 0.575 62 P HA 0.258 nan 4.420 nan 0.000 0.277 62 P C 0.151 177.389 177.300 -0.104 0.000 1.276 62 P CA -0.284 62.809 63.100 -0.011 0.000 0.788 62 P CB 0.148 31.767 31.700 -0.135 0.000 1.114 63 H N -1.283 117.537 119.070 -0.417 0.000 2.929 63 H HA -0.027 4.528 4.556 -0.000 0.000 0.358 63 H C 0.003 175.163 175.328 -0.281 0.000 1.111 63 H CA -0.551 55.202 56.048 -0.492 0.000 1.409 63 H CB -0.073 29.479 29.762 -0.350 0.000 1.373 63 H HN 0.284 nan 8.280 nan 0.000 0.610 64 F N 3.204 123.044 119.950 -0.182 0.000 2.468 64 F HA 0.051 4.578 4.527 0.000 0.000 0.356 64 F C 0.080 175.774 175.800 -0.175 0.000 1.167 64 F CA -0.909 56.976 58.000 -0.191 0.000 1.135 64 F CB -0.483 38.431 39.000 -0.143 0.000 1.197 64 F HN 0.411 nan 8.300 nan 0.000 0.569 65 N N 8.136 126.587 118.700 -0.415 0.000 2.886 65 N HA 0.331 5.071 4.740 -0.000 0.000 0.285 65 N C -1.917 173.365 175.510 -0.380 0.000 1.706 65 N CA -2.062 50.717 53.050 -0.453 0.000 0.904 65 N CB 0.510 38.665 38.487 -0.554 0.000 1.224 65 N HN 0.225 nan 8.380 nan 0.000 0.488 66 P HA -0.079 nan 4.420 nan 0.000 0.218 66 P C 0.711 177.931 177.300 -0.134 0.000 1.149 66 P CA 0.934 63.868 63.100 -0.277 0.000 0.817 66 P CB 0.397 31.916 31.700 -0.302 0.000 0.785 67 L N -0.479 120.663 121.223 -0.136 0.000 2.715 67 L HA 0.166 4.506 4.340 -0.000 0.000 0.238 67 L C 0.565 177.411 176.870 -0.040 0.000 1.212 67 L CA -0.172 54.637 54.840 -0.051 0.000 1.017 67 L CB -1.037 41.010 42.059 -0.021 0.000 1.269 67 L HN -0.147 nan 8.230 nan 0.000 0.452 68 S N 0.269 115.933 115.700 -0.060 0.000 3.350 68 S HA -0.230 4.240 4.470 -0.000 0.000 0.386 68 S C 0.927 175.527 174.600 0.001 0.000 0.994 68 S CA 0.864 59.039 58.200 -0.041 0.000 1.164 68 S CB -1.125 62.057 63.200 -0.029 0.000 0.898 68 S HN 0.539 nan 8.310 nan 0.000 0.468 69 R N 0.625 121.146 120.500 0.035 0.000 2.574 69 R HA 0.453 4.793 4.340 -0.000 0.000 0.266 69 R C 0.526 176.906 176.300 0.134 0.000 1.157 69 R CA -0.421 55.717 56.100 0.063 0.000 1.187 69 R CB 0.526 30.847 30.300 0.036 0.000 1.179 69 R HN 0.210 nan 8.270 nan 0.000 0.600 70 K N 0.223 120.659 120.400 0.061 0.000 2.139 70 K HA 0.156 4.476 4.320 -0.000 0.000 0.243 70 K C -0.533 176.003 176.600 -0.107 0.000 0.983 70 K CA -0.789 55.528 56.287 0.050 0.000 0.890 70 K CB 0.967 33.477 32.500 0.016 0.000 1.090 70 K HN 0.420 nan 8.250 nan 0.000 0.445 71 H N -0.235 118.660 119.070 -0.292 0.000 2.848 71 H HA 0.264 4.820 4.556 -0.000 0.000 0.341 71 H C -0.099 175.059 175.328 -0.283 0.000 1.060 71 H CA 0.833 56.548 56.048 -0.555 0.000 1.444 71 H CB 0.511 30.062 29.762 -0.351 0.000 1.446 71 H HN 0.688 nan 8.280 nan 0.000 0.583 72 G N 2.021 110.323 108.800 -0.830 0.000 2.921 72 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 72 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 72 G C -0.267 174.303 174.900 -0.550 0.000 1.370 72 G CA -0.524 44.254 45.100 -0.536 0.000 0.847 72 G HN 0.885 nan 8.290 nan 0.000 0.532 73 G N -1.006 107.631 108.800 -0.273 0.000 2.547 73 G HA2 0.509 4.469 3.960 -0.000 0.000 0.291 73 G HA3 0.509 4.469 3.960 -0.000 0.000 0.291 73 G C -1.327 173.510 174.900 -0.104 0.000 1.211 73 G CA -0.895 44.114 45.100 -0.152 0.000 0.950 73 G HN 0.301 nan 8.290 nan 0.000 0.504 74 P HA -0.065 nan 4.420 nan 0.000 0.216 74 P C 1.403 178.696 177.300 -0.012 0.000 1.150 74 P CA 1.417 64.514 63.100 -0.005 0.000 0.843 74 P CB 0.220 31.939 31.700 0.032 0.000 0.787 75 K N -1.464 118.924 120.400 -0.020 0.000 2.426 75 K HA 0.041 4.361 4.320 -0.000 0.000 0.193 75 K C 0.135 176.720 176.600 -0.025 0.000 1.028 75 K CA 0.147 56.425 56.287 -0.014 0.000 1.047 75 K CB -0.085 32.407 32.500 -0.013 0.000 0.821 75 K HN 0.187 nan 8.250 nan 0.000 0.513 76 D N 0.565 120.938 120.400 -0.045 0.000 2.313 76 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 76 D C 1.000 177.274 176.300 -0.043 0.000 1.094 76 D CA -0.014 53.954 54.000 -0.052 0.000 0.925 76 D CB 1.502 42.251 40.800 -0.084 0.000 1.188 76 D HN -0.081 nan 8.370 nan 0.000 0.430 77 E N 0.822 121.002 120.200 -0.034 0.000 2.072 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 77 E C 0.075 176.655 176.600 -0.034 0.000 0.985 77 E CA 1.061 57.447 56.400 -0.024 0.000 0.801 77 E CB 0.108 29.798 29.700 -0.015 0.000 0.750 77 E HN 0.355 nan 8.360 nan 0.000 0.452 78 E N 0.580 120.751 120.200 -0.047 0.000 2.089 78 E HA 0.280 4.630 4.350 -0.000 0.000 0.284 78 E C -0.830 175.708 176.600 -0.103 0.000 1.023 78 E CA -0.308 56.058 56.400 -0.057 0.000 0.819 78 E CB 0.162 29.834 29.700 -0.048 0.000 1.076 78 E HN 0.260 nan 8.360 nan 0.000 0.396 79 R N 1.945 122.381 120.500 -0.107 0.000 2.753 79 R HA 0.347 4.687 4.340 -0.000 0.000 0.272 79 R C -1.017 175.217 176.300 -0.109 0.000 1.034 79 R CA -0.888 55.102 56.100 -0.184 0.000 0.869 79 R CB 0.403 30.608 30.300 -0.159 0.000 1.264 79 R HN 0.461 nan 8.270 nan 0.000 0.481 80 H N -0.119 118.914 119.070 -0.062 0.000 2.603 80 H HA 0.144 4.700 4.556 -0.000 0.000 0.370 80 H C 1.014 176.231 175.328 -0.186 0.000 1.225 80 H CA -0.609 55.375 56.048 -0.107 0.000 1.410 80 H CB 1.313 31.057 29.762 -0.031 0.000 1.495 80 H HN 0.267 nan 8.280 nan 0.000 0.602 81 V N 1.465 121.250 119.914 -0.215 0.000 2.469 81 V HA -0.196 3.924 4.120 -0.000 0.000 0.251 81 V C 2.023 178.071 176.094 -0.077 0.000 1.064 81 V CA 2.369 64.480 62.300 -0.315 0.000 1.066 81 V CB -0.602 30.806 31.823 -0.693 0.000 0.667 81 V HN 1.044 nan 8.190 nan 0.000 0.461 82 G N -1.334 107.467 108.800 0.002 0.000 3.233 82 G HA2 0.034 3.994 3.960 -0.000 0.000 0.234 82 G HA3 0.034 3.994 3.960 -0.000 0.000 0.234 82 G C -0.007 174.914 174.900 0.035 0.000 1.137 82 G CA -0.239 44.902 45.100 0.068 0.000 0.763 82 G HN 0.405 nan 8.290 nan 0.000 0.549 83 D N 1.350 121.774 120.400 0.039 0.000 2.441 83 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 83 D C 0.950 177.320 176.300 0.118 0.000 1.257 83 D CA 0.130 54.169 54.000 0.064 0.000 1.027 83 D CB 0.941 41.698 40.800 -0.070 0.000 1.084 83 D HN 0.179 nan 8.370 nan 0.000 0.514 84 L N 1.089 122.434 121.223 0.204 0.000 2.791 84 L HA 0.270 4.610 4.340 -0.000 0.000 0.239 84 L C 1.584 178.605 176.870 0.251 0.000 1.203 84 L CA -0.372 54.603 54.840 0.224 0.000 1.002 84 L CB -0.237 41.998 42.059 0.293 0.000 1.295 84 L HN 0.473 nan 8.230 nan 0.000 0.504 85 G N 0.594 109.517 108.800 0.205 0.000 2.509 85 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.259 85 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.259 85 G C -0.288 174.691 174.900 0.133 0.000 1.169 85 G CA -0.412 44.774 45.100 0.144 0.000 0.953 85 G HN 0.299 nan 8.290 nan 0.000 0.563 86 N N -0.166 118.581 118.700 0.079 0.000 2.265 86 N HA 0.650 5.390 4.740 -0.000 0.000 0.300 86 N C -0.143 175.343 175.510 -0.040 0.000 1.148 86 N CA 0.256 53.331 53.050 0.043 0.000 0.772 86 N CB 2.396 40.897 38.487 0.023 0.000 1.434 86 N HN 1.286 nan 8.380 nan 0.000 0.481 87 V N -1.688 118.176 119.914 -0.083 0.000 2.919 87 V HA 0.747 4.867 4.120 -0.000 0.000 0.316 87 V C -0.109 175.959 176.094 -0.042 0.000 1.077 87 V CA -0.516 61.673 62.300 -0.185 0.000 0.977 87 V CB 1.689 33.266 31.823 -0.410 0.000 1.039 87 V HN 0.576 nan 8.190 nan 0.000 0.441 88 T N 2.685 117.212 114.554 -0.045 0.000 2.791 88 T HA 0.747 5.096 4.350 -0.000 0.000 0.288 88 T C 0.030 174.746 174.700 0.027 0.000 0.999 88 T CA 0.094 62.199 62.100 0.008 0.000 0.952 88 T CB 1.168 70.027 68.868 -0.014 0.000 0.938 88 T HN 1.320 nan 8.240 nan 0.000 0.444 89 A N 3.684 126.568 122.820 0.105 0.000 2.362 89 A HA 0.546 4.865 4.320 -0.000 0.000 0.276 89 A C 0.608 178.221 177.584 0.049 0.000 1.153 89 A CA -0.827 51.256 52.037 0.076 0.000 0.813 89 A CB 0.005 19.079 19.000 0.122 0.000 1.081 89 A HN 0.895 nan 8.150 nan 0.000 0.507 90 D N 1.990 122.402 120.400 0.021 0.000 2.274 90 D HA 0.001 4.641 4.640 -0.000 0.000 0.256 90 D C 1.104 177.416 176.300 0.019 0.000 1.274 90 D CA 0.405 54.413 54.000 0.014 0.000 0.998 90 D CB 0.330 41.133 40.800 0.003 0.000 1.139 90 D HN 0.535 nan 8.370 nan 0.000 0.540 91 K N -1.576 118.832 120.400 0.013 0.000 2.167 91 K HA -0.027 4.293 4.320 -0.000 0.000 0.203 91 K C 0.452 177.060 176.600 0.013 0.000 1.052 91 K CA 0.856 57.152 56.287 0.014 0.000 0.956 91 K CB -0.091 32.414 32.500 0.009 0.000 0.735 91 K HN 0.182 nan 8.250 nan 0.000 0.451 92 D N 0.772 121.177 120.400 0.009 0.000 2.325 92 D HA 0.078 4.718 4.640 -0.000 0.000 0.234 92 D C 0.760 177.062 176.300 0.003 0.000 1.122 92 D CA 0.793 54.796 54.000 0.005 0.000 0.850 92 D CB 0.626 41.427 40.800 0.002 0.000 0.921 92 D HN 0.558 nan 8.370 nan 0.000 0.513 93 G N 0.258 109.063 108.800 0.008 0.000 2.184 93 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 93 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 93 G C 0.483 175.372 174.900 -0.019 0.000 0.975 93 G CA 0.182 45.282 45.100 -0.000 0.000 0.642 93 G HN 0.317 nan 8.290 nan 0.000 0.536 94 V N 1.232 121.138 119.914 -0.013 0.000 2.408 94 V HA 0.663 4.783 4.120 -0.000 0.000 0.267 94 V C 0.712 176.792 176.094 -0.023 0.000 1.047 94 V CA 0.048 62.336 62.300 -0.020 0.000 0.937 94 V CB 1.256 33.070 31.823 -0.014 0.000 0.999 94 V HN 1.084 nan 8.190 nan 0.000 0.472 95 A N 3.639 126.434 122.820 -0.041 0.000 2.258 95 A HA 0.519 4.839 4.320 -0.000 0.000 0.316 95 A C -0.196 177.348 177.584 -0.067 0.000 1.279 95 A CA -0.560 51.444 52.037 -0.056 0.000 0.876 95 A CB 0.429 19.380 19.000 -0.081 0.000 1.170 95 A HN 0.898 nan 8.150 nan 0.000 0.520 96 D N 3.010 123.378 120.400 -0.054 0.000 2.393 96 D HA 0.346 4.986 4.640 -0.000 0.000 0.232 96 D C -0.241 176.016 176.300 -0.072 0.000 1.192 96 D CA -0.022 53.953 54.000 -0.042 0.000 0.882 96 D CB 0.533 41.321 40.800 -0.020 0.000 1.038 96 D HN 0.220 nan 8.370 nan 0.000 0.499 97 V N 3.336 123.189 119.914 -0.101 0.000 2.555 97 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 97 V C 0.419 176.494 176.094 -0.032 0.000 1.044 97 V CA -0.141 62.063 62.300 -0.159 0.000 1.026 97 V CB 1.139 32.790 31.823 -0.288 0.000 0.981 97 V HN 0.562 nan 8.190 nan 0.000 0.480 98 S N 5.279 120.960 115.700 -0.033 0.000 2.668 98 S HA 0.785 5.255 4.470 -0.000 0.000 0.277 98 S C -1.029 173.582 174.600 0.018 0.000 1.170 98 S CA -0.404 57.816 58.200 0.033 0.000 0.994 98 S CB 0.715 63.922 63.200 0.011 0.000 1.051 98 S HN 0.576 nan 8.310 nan 0.000 0.484 99 I N 2.807 123.414 120.570 0.061 0.000 2.775 99 I HA 0.381 4.551 4.170 -0.000 0.000 0.295 99 I C -0.908 175.265 176.117 0.094 0.000 1.287 99 I CA -0.488 60.852 61.300 0.067 0.000 1.029 99 I CB 2.559 40.615 38.000 0.094 0.000 1.282 99 I HN 0.478 nan 8.210 nan 0.000 0.426 100 E N 3.430 123.678 120.200 0.079 0.000 2.224 100 E HA 0.444 4.794 4.350 -0.000 0.000 0.265 100 E C -1.769 174.886 176.600 0.090 0.000 0.878 100 E CA -0.598 55.855 56.400 0.088 0.000 0.759 100 E CB 2.584 32.320 29.700 0.060 0.000 1.164 100 E HN 0.475 nan 8.360 nan 0.000 0.414 101 D N 0.692 121.160 120.400 0.112 0.000 2.738 101 D HA 0.335 4.975 4.640 -0.000 0.000 0.237 101 D C -0.473 175.893 176.300 0.109 0.000 1.123 101 D CA -0.386 53.679 54.000 0.108 0.000 0.856 101 D CB 1.662 42.540 40.800 0.131 0.000 1.552 101 D HN 0.204 nan 8.370 nan 0.000 0.480 102 S N 1.064 116.819 115.700 0.093 0.000 2.629 102 S HA 0.125 4.594 4.470 -0.000 0.000 0.236 102 S C 1.027 175.695 174.600 0.114 0.000 1.010 102 S CA -0.302 57.954 58.200 0.093 0.000 0.981 102 S CB 0.754 63.995 63.200 0.069 0.000 0.919 102 S HN 0.364 nan 8.310 nan 0.000 0.514 103 V N 2.067 122.048 119.914 0.111 0.000 2.521 103 V HA 0.251 4.371 4.120 -0.000 0.000 0.239 103 V C 1.079 177.263 176.094 0.150 0.000 1.053 103 V CA 0.171 62.546 62.300 0.124 0.000 1.073 103 V CB -0.386 31.453 31.823 0.026 0.000 0.746 103 V HN 0.605 nan 8.190 nan 0.000 0.476 104 I N -0.390 120.246 120.570 0.110 0.000 3.003 104 I HA 0.291 4.461 4.170 -0.000 0.000 0.294 104 I C 0.164 176.397 176.117 0.193 0.000 1.237 104 I CA 0.858 62.253 61.300 0.159 0.000 1.417 104 I CB 0.333 38.435 38.000 0.170 0.000 1.340 104 I HN 0.168 nan 8.210 nan 0.000 0.594 105 S N 3.372 119.189 115.700 0.196 0.000 2.618 105 S HA 0.596 5.066 4.470 -0.000 0.000 0.277 105 S C 0.199 174.857 174.600 0.097 0.000 1.138 105 S CA -0.972 57.319 58.200 0.152 0.000 0.844 105 S CB 1.691 64.981 63.200 0.150 0.000 1.127 105 S HN 0.709 nan 8.310 nan 0.000 0.474 106 L N 1.870 123.136 121.223 0.071 0.000 2.640 106 L HA 0.323 4.663 4.340 -0.000 0.000 0.230 106 L C 0.337 177.219 176.870 0.021 0.000 1.123 106 L CA -0.033 54.820 54.840 0.021 0.000 0.900 106 L CB 0.118 42.194 42.059 0.029 0.000 1.146 106 L HN 0.613 nan 8.230 nan 0.000 0.484 107 S N -1.398 114.328 115.700 0.043 0.000 2.618 107 S HA 0.870 5.340 4.470 -0.000 0.000 0.277 107 S C -0.013 174.617 174.600 0.051 0.000 1.138 107 S CA -0.198 58.024 58.200 0.036 0.000 0.844 107 S CB 2.578 65.795 63.200 0.029 0.000 1.127 107 S HN 0.286 nan 8.310 nan 0.000 0.474 108 G N 1.513 110.338 108.800 0.041 0.000 2.568 108 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.222 108 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.222 108 G C -0.292 174.653 174.900 0.075 0.000 1.321 108 G CA 0.463 45.586 45.100 0.039 0.000 0.893 108 G HN 0.787 nan 8.290 nan 0.000 0.569 109 D N -0.721 119.721 120.400 0.070 0.000 2.194 109 D HA 0.094 4.734 4.640 -0.000 0.000 0.204 109 D C 1.688 178.181 176.300 0.321 0.000 0.964 109 D CA 1.475 55.560 54.000 0.142 0.000 0.846 109 D CB -0.138 40.708 40.800 0.076 0.000 0.962 109 D HN 0.624 nan 8.370 nan 0.000 0.490 110 H N -0.651 118.504 119.070 0.141 0.000 2.533 110 H HA 0.190 4.746 4.556 -0.000 0.000 0.271 110 H C 0.229 175.713 175.328 0.261 0.000 1.000 110 H CA -0.812 55.357 56.048 0.202 0.000 1.149 110 H CB 0.107 29.927 29.762 0.098 0.000 1.375 110 H HN 0.148 nan 8.280 nan 0.000 0.582 111 C N 2.296 121.756 119.300 0.267 0.000 2.633 111 C HA 0.008 4.468 4.460 -0.000 0.000 0.415 111 C C 1.974 176.952 174.990 -0.019 0.000 1.393 111 C CA -0.153 58.928 59.018 0.105 0.000 1.700 111 C CB -1.379 26.385 27.740 0.038 0.000 2.541 111 C HN 0.665 nan 8.230 nan 0.000 0.603 112 I N 4.322 124.848 120.570 -0.074 0.000 3.976 112 I HA 0.395 4.565 4.170 -0.000 0.000 0.337 112 I C 0.327 176.281 176.117 -0.272 0.000 1.359 112 I CA -0.183 60.990 61.300 -0.211 0.000 1.098 112 I CB -0.303 37.615 38.000 -0.137 0.000 1.027 112 I HN 0.462 nan 8.210 nan 0.000 0.394 113 I N 3.561 124.003 120.570 -0.214 0.000 2.598 113 I HA 0.214 4.384 4.170 -0.000 0.000 0.284 113 I C 1.468 177.485 176.117 -0.167 0.000 1.140 113 I CA 1.214 62.395 61.300 -0.198 0.000 1.420 113 I CB 0.560 38.476 38.000 -0.140 0.000 1.387 113 I HN 0.547 nan 8.210 nan 0.000 0.553 114 G N 4.771 113.478 108.800 -0.155 0.000 2.143 114 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.249 114 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.249 114 G C 0.354 175.182 174.900 -0.119 0.000 0.981 114 G CA -0.161 44.872 45.100 -0.111 0.000 0.665 114 G HN 0.598 nan 8.290 nan 0.000 0.528 115 R N -0.931 119.461 120.500 -0.179 0.000 2.981 115 R HA 0.754 5.094 4.340 -0.000 0.000 0.228 115 R C -0.399 175.830 176.300 -0.119 0.000 1.421 115 R CA -0.322 55.668 56.100 -0.184 0.000 1.073 115 R CB 0.811 30.897 30.300 -0.357 0.000 1.568 115 R HN 0.103 nan 8.270 nan 0.000 0.514 116 T N 1.440 115.952 114.554 -0.069 0.000 2.792 116 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 116 T C -1.108 173.592 174.700 -0.000 0.000 0.990 116 T CA -0.581 61.504 62.100 -0.025 0.000 0.960 116 T CB 1.139 70.009 68.868 0.003 0.000 0.939 116 T HN 0.132 nan 8.240 nan 0.000 0.439 117 L N 5.246 126.455 121.223 -0.024 0.000 2.305 117 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 117 L C -0.890 175.943 176.870 -0.062 0.000 1.085 117 L CA 0.048 54.855 54.840 -0.056 0.000 0.813 117 L CB 0.684 42.730 42.059 -0.021 0.000 1.157 117 L HN 0.421 nan 8.230 nan 0.000 0.436 118 V N 5.494 125.373 119.914 -0.059 0.000 2.709 118 V HA 0.465 4.584 4.120 -0.000 0.000 0.308 118 V C -0.740 175.318 176.094 -0.060 0.000 1.062 118 V CA -0.803 61.441 62.300 -0.093 0.000 0.901 118 V CB 2.092 33.792 31.823 -0.205 0.000 1.003 118 V HN 0.514 nan 8.190 nan 0.000 0.425 119 V N 4.798 124.678 119.914 -0.056 0.000 2.398 119 V HA 0.564 4.684 4.120 -0.000 0.000 0.286 119 V C -0.394 175.650 176.094 -0.082 0.000 1.026 119 V CA -0.203 62.141 62.300 0.074 0.000 0.868 119 V CB 1.237 33.146 31.823 0.143 0.000 0.982 119 V HN 0.897 nan 8.190 nan 0.000 0.443 120 H N 3.632 122.779 119.070 0.130 0.000 2.525 120 H HA 0.277 4.833 4.556 -0.000 0.000 0.340 120 H C 0.715 176.178 175.328 0.224 0.000 1.168 120 H CA 0.103 56.243 56.048 0.155 0.000 1.247 120 H CB 1.985 31.851 29.762 0.175 0.000 1.568 120 H HN 0.849 nan 8.280 nan 0.000 0.536 121 E N 1.461 121.849 120.200 0.314 0.000 2.086 121 E HA -0.167 4.182 4.350 -0.000 0.000 0.200 121 E C -0.321 176.448 176.600 0.282 0.000 1.012 121 E CA 1.551 58.110 56.400 0.266 0.000 0.812 121 E CB 0.362 30.168 29.700 0.177 0.000 0.743 121 E HN 0.437 nan 8.360 nan 0.000 0.453 122 K N -1.393 119.117 120.400 0.184 0.000 2.372 122 K HA 0.553 4.873 4.320 -0.000 0.000 0.251 122 K C -1.214 175.388 176.600 0.004 0.000 1.055 122 K CA -0.562 55.736 56.287 0.019 0.000 0.879 122 K CB 1.540 34.066 32.500 0.043 0.000 1.384 122 K HN 0.071 nan 8.250 nan 0.000 0.465 123 A N 1.588 124.375 122.820 -0.055 0.000 2.566 123 A HA -0.044 4.276 4.320 -0.000 0.000 0.245 123 A C -0.209 177.409 177.584 0.056 0.000 1.056 123 A CA 0.265 52.296 52.037 -0.009 0.000 0.757 123 A CB -0.366 18.621 19.000 -0.021 0.000 0.979 123 A HN 0.624 nan 8.150 nan 0.000 0.508 124 D N 2.334 122.791 120.400 0.094 0.000 2.426 124 D HA 0.021 4.661 4.640 -0.000 0.000 0.261 124 D C 0.888 177.261 176.300 0.121 0.000 1.245 124 D CA 0.437 54.541 54.000 0.174 0.000 0.917 124 D CB 0.608 41.585 40.800 0.295 0.000 1.123 124 D HN 0.588 nan 8.370 nan 0.000 0.508 125 D N 3.899 124.366 120.400 0.112 0.000 2.371 125 D HA -0.126 4.514 4.640 -0.000 0.000 0.221 125 D C 1.121 177.460 176.300 0.065 0.000 0.986 125 D CA 0.115 54.159 54.000 0.073 0.000 0.899 125 D CB -0.451 40.381 40.800 0.054 0.000 0.902 125 D HN 0.588 nan 8.370 nan 0.000 0.530 126 L N -1.566 119.717 121.223 0.100 0.000 3.754 126 L HA -0.179 4.161 4.340 -0.000 0.000 0.410 126 L C 1.390 178.197 176.870 -0.104 0.000 1.230 126 L CA -0.029 54.784 54.840 -0.046 0.000 0.901 126 L CB -2.217 39.812 42.059 -0.051 0.000 1.982 126 L HN 0.382 nan 8.230 nan 0.000 0.822 127 G N -0.622 108.179 108.800 0.002 0.000 2.284 127 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.261 127 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.261 127 G C 0.537 175.437 174.900 -0.000 0.000 0.997 127 G CA 0.751 45.847 45.100 -0.007 0.000 0.621 127 G HN 0.441 nan 8.290 nan 0.000 0.534 128 K N 0.758 121.157 120.400 -0.001 0.000 2.811 128 K HA 0.477 4.797 4.320 -0.000 0.000 0.217 128 K C 1.656 178.262 176.600 0.010 0.000 1.115 128 K CA 0.505 56.791 56.287 -0.001 0.000 1.179 128 K CB 0.233 32.728 32.500 -0.009 0.000 0.994 128 K HN 0.321 nan 8.250 nan 0.000 0.464 129 G N -1.043 107.769 108.800 0.020 0.000 3.192 129 G HA2 0.242 4.202 3.960 -0.000 0.000 0.239 129 G HA3 0.242 4.202 3.960 -0.000 0.000 0.239 129 G C 0.843 175.753 174.900 0.016 0.000 1.084 129 G CA 0.128 45.240 45.100 0.022 0.000 0.784 129 G HN 0.393 nan 8.290 nan 0.000 0.540 130 G N 0.165 108.972 108.800 0.013 0.000 2.176 130 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 130 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 130 G C 0.078 174.983 174.900 0.009 0.000 0.986 130 G CA 0.372 45.477 45.100 0.009 0.000 0.643 130 G HN 1.109 nan 8.290 nan 0.000 0.522 131 N N -1.157 117.550 118.700 0.012 0.000 2.831 131 N HA 0.604 5.344 4.740 -0.000 0.000 0.276 131 N C 0.553 176.069 175.510 0.010 0.000 1.416 131 N CA -0.165 52.891 53.050 0.009 0.000 0.799 131 N CB 0.560 39.052 38.487 0.009 0.000 1.554 131 N HN -0.079 nan 8.380 nan 0.000 0.541 132 E N -0.085 120.119 120.200 0.006 0.000 2.048 132 E HA -0.288 4.062 4.350 -0.000 0.000 0.202 132 E C 1.203 177.804 176.600 0.003 0.000 1.021 132 E CA 1.818 58.220 56.400 0.004 0.000 0.825 132 E CB -0.159 29.542 29.700 0.001 0.000 0.756 132 E HN 0.687 nan 8.360 nan 0.000 0.454 133 E N -0.120 120.080 120.200 -0.000 0.000 2.160 133 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 133 E C 2.034 178.630 176.600 -0.008 0.000 0.991 133 E CA 1.274 57.668 56.400 -0.011 0.000 0.810 133 E CB -0.723 28.973 29.700 -0.007 0.000 0.742 133 E HN 0.195 nan 8.360 nan 0.000 0.466 134 S N -1.337 114.373 115.700 0.017 0.000 2.374 134 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 134 S C 1.925 176.583 174.600 0.096 0.000 1.037 134 S CA 1.918 60.148 58.200 0.051 0.000 1.024 134 S CB -0.537 62.689 63.200 0.043 0.000 0.861 134 S HN 0.403 nan 8.310 nan 0.000 0.456 135 T N 0.021 114.610 114.554 0.059 0.000 3.107 135 T HA 0.258 4.608 4.350 -0.000 0.000 0.249 135 T C 1.237 175.982 174.700 0.076 0.000 1.096 135 T CA 0.254 62.395 62.100 0.069 0.000 1.012 135 T CB -0.071 68.814 68.868 0.029 0.000 0.977 135 T HN 0.472 nan 8.240 nan 0.000 0.527 136 K N -0.173 120.240 120.400 0.022 0.000 2.306 136 K HA 0.151 4.470 4.320 -0.000 0.000 0.200 136 K C 2.017 178.496 176.600 -0.201 0.000 1.083 136 K CA 0.948 57.220 56.287 -0.026 0.000 0.959 136 K CB 0.440 32.908 32.500 -0.054 0.000 0.994 136 K HN 0.291 nan 8.250 nan 0.000 0.492 137 T N -4.222 110.121 114.554 -0.352 0.000 3.028 137 T HA 0.233 4.583 4.350 -0.000 0.000 0.262 137 T C 1.256 175.594 174.700 -0.604 0.000 0.916 137 T CA 0.436 62.187 62.100 -0.583 0.000 0.873 137 T CB 1.045 69.719 68.868 -0.323 0.000 1.232 137 T HN 0.262 nan 8.240 nan 0.000 0.529 138 G N 2.661 111.318 108.800 -0.239 0.000 2.132 138 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 138 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 138 G C 0.181 175.114 174.900 0.054 0.000 0.989 138 G CA -0.076 45.070 45.100 0.077 0.000 0.676 138 G HN 0.690 nan 8.290 nan 0.000 0.522 139 N N -1.785 116.916 118.700 0.003 0.000 2.699 139 N HA -0.246 4.494 4.740 -0.000 0.000 0.256 139 N C 1.270 176.808 175.510 0.046 0.000 0.993 139 N CA 1.471 54.535 53.050 0.023 0.000 0.759 139 N CB -1.250 37.255 38.487 0.031 0.000 0.906 139 N HN 1.548 nan 8.380 nan 0.000 0.541 140 A N -0.603 122.241 122.820 0.039 0.000 2.238 140 A HA 0.513 4.833 4.320 -0.000 0.000 0.210 140 A C 1.489 179.172 177.584 0.165 0.000 1.179 140 A CA 1.381 53.463 52.037 0.076 0.000 0.827 140 A CB 0.170 19.186 19.000 0.027 0.000 0.856 140 A HN 1.205 nan 8.150 nan 0.000 0.488 141 G N -0.354 108.546 108.800 0.166 0.000 2.545 141 G HA2 0.023 3.983 3.960 -0.000 0.000 0.216 141 G HA3 0.023 3.983 3.960 -0.000 0.000 0.216 141 G C 0.339 175.415 174.900 0.293 0.000 1.314 141 G CA 0.165 45.379 45.100 0.189 0.000 0.906 141 G HN 1.686 nan 8.290 nan 0.000 0.563 142 S N -0.281 115.537 115.700 0.197 0.000 2.580 142 S HA 0.495 4.965 4.470 -0.000 0.000 0.266 142 S C 0.503 175.158 174.600 0.090 0.000 1.354 142 S CA 0.724 59.005 58.200 0.136 0.000 1.008 142 S CB 0.700 63.947 63.200 0.079 0.000 0.898 142 S HN 0.808 nan 8.310 nan 0.000 0.555 143 R N 1.817 122.293 120.500 -0.040 0.000 2.229 143 R HA 0.382 4.721 4.340 -0.000 0.000 0.332 143 R C 0.566 176.791 176.300 -0.124 0.000 0.989 143 R CA -0.389 55.576 56.100 -0.225 0.000 0.842 143 R CB 0.701 30.849 30.300 -0.254 0.000 1.119 143 R HN 0.664 nan 8.270 nan 0.000 0.456 144 L N 1.360 122.515 121.223 -0.113 0.000 2.202 144 L HA 0.270 4.610 4.340 -0.000 0.000 0.205 144 L C 0.745 177.574 176.870 -0.069 0.000 1.083 144 L CA 0.463 55.264 54.840 -0.064 0.000 0.790 144 L CB 0.090 42.118 42.059 -0.052 0.000 0.942 144 L HN 0.616 nan 8.230 nan 0.000 0.452 145 A N -0.777 121.991 122.820 -0.086 0.000 2.594 145 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 145 A C -1.080 176.457 177.584 -0.077 0.000 1.061 145 A CA -0.649 51.349 52.037 -0.064 0.000 0.689 145 A CB 1.087 20.062 19.000 -0.042 0.000 1.280 145 A HN 0.246 nan 8.150 nan 0.000 0.406 146 c N -0.573 117.990 118.600 -0.062 0.000 3.318 146 c HA 1.085 5.654 4.570 -0.000 0.000 0.322 146 c C 0.202 174.272 174.090 -0.033 0.000 1.398 146 c CA -0.067 56.225 56.329 -0.061 0.000 1.339 146 c CB 1.235 43.688 42.510 -0.096 0.000 1.668 146 c HN 2.552 nan 8.230 nan 0.000 0.462 147 G N -0.370 108.415 108.800 -0.025 0.000 2.506 147 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 147 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 147 G C -1.677 173.209 174.900 -0.023 0.000 1.425 147 G CA -0.392 44.697 45.100 -0.019 0.000 0.788 147 G HN 1.335 nan 8.290 nan 0.000 0.490 148 V N 0.770 120.667 119.914 -0.029 0.000 2.583 148 V HA 0.358 4.478 4.120 -0.000 0.000 0.287 148 V C 0.526 176.578 176.094 -0.068 0.000 1.051 148 V CA -0.347 61.925 62.300 -0.048 0.000 1.010 148 V CB 1.252 33.051 31.823 -0.041 0.000 0.988 148 V HN 0.529 nan 8.190 nan 0.000 0.478 149 I N 3.856 124.350 120.570 -0.127 0.000 2.352 149 I HA 0.522 4.692 4.170 -0.000 0.000 0.290 149 I C 0.899 176.911 176.117 -0.176 0.000 1.036 149 I CA 0.488 61.660 61.300 -0.212 0.000 1.336 149 I CB 0.869 38.611 38.000 -0.430 0.000 1.407 149 I HN 0.761 nan 8.210 nan 0.000 0.497 150 G N 6.248 114.969 108.800 -0.131 0.000 2.498 150 G HA2 0.652 4.612 3.960 -0.000 0.000 0.312 150 G HA3 0.652 4.612 3.960 -0.000 0.000 0.312 150 G C -0.530 174.323 174.900 -0.079 0.000 1.230 150 G CA -0.848 44.199 45.100 -0.088 0.000 0.968 150 G HN 0.480 nan 8.290 nan 0.000 0.481 151 I N 1.392 121.929 120.570 -0.056 0.000 2.662 151 I HA 0.267 4.437 4.170 -0.000 0.000 0.285 151 I C 0.933 177.044 176.117 -0.011 0.000 1.161 151 I CA 0.303 61.584 61.300 -0.032 0.000 1.415 151 I CB 0.751 38.736 38.000 -0.024 0.000 1.385 151 I HN 0.485 nan 8.210 nan 0.000 0.552 152 A N 6.494 129.317 122.820 0.005 0.000 2.330 152 A HA 0.492 4.811 4.320 -0.000 0.000 0.329 152 A C -0.265 177.335 177.584 0.028 0.000 1.135 152 A CA -0.583 51.465 52.037 0.018 0.000 0.817 152 A CB 1.324 20.340 19.000 0.027 0.000 1.269 152 A HN 0.714 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481