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 1ktk_1_B DATA FIRST_RESID 3 DATA SEQUENCE KKDISNVKSD LLYAYTITPY DYKDCRVNFS TTHTLNIDTQ KYRGKDYYIS DATA SEQUENCE SEMSYEASQK FKRDDHVDVF GLFYILNSHT GEYIYGGITP AQNNKVNHKL DATA SEQUENCE LGNLFIXXXX XQNLNNKIIL EKDIVTFQEI DFKIRKYLMD NYKIYDATSP DATA SEQUENCE YVSGRIEIGT KDGKHEQIDL FDSPNEGTRS DIFAKYKDNR IINMKNFSHF DATA SEQUENCE DIYLE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.025 0.000 0.988 3 K CA 0.000 56.298 56.287 0.019 0.000 0.838 3 K CB 0.000 32.508 32.500 0.013 0.000 1.064 4 K N 1.285 121.700 120.400 0.024 0.000 2.544 4 K HA -0.192 4.129 4.320 0.001 0.000 0.260 4 K C -0.752 175.869 176.600 0.035 0.000 1.038 4 K CA 0.809 57.112 56.287 0.028 0.000 1.064 4 K CB -0.107 32.405 32.500 0.020 0.000 0.760 4 K HN 0.493 nan 8.250 nan 0.000 0.460 5 D N -0.173 120.249 120.400 0.037 0.000 6.041 5 D HA -0.165 4.475 4.640 0.001 0.000 0.239 5 D C 1.098 177.435 176.300 0.061 0.000 1.667 5 D CA 1.133 55.158 54.000 0.042 0.000 1.478 5 D CB -0.753 40.068 40.800 0.035 0.000 0.683 5 D HN 0.664 nan 8.370 nan 0.000 0.375 6 I N -0.686 119.921 120.570 0.061 0.000 2.118 6 I HA -0.322 3.848 4.170 0.001 0.000 0.241 6 I C 2.091 178.270 176.117 0.103 0.000 1.070 6 I CA 1.399 62.748 61.300 0.082 0.000 1.327 6 I CB -0.639 37.395 38.000 0.057 0.000 1.034 6 I HN 0.285 nan 8.210 nan 0.000 0.405 7 S N 1.726 117.473 115.700 0.079 0.000 2.502 7 S HA -0.241 4.229 4.470 0.001 0.000 0.219 7 S C 1.666 176.319 174.600 0.089 0.000 1.064 7 S CA 2.023 60.272 58.200 0.082 0.000 1.173 7 S CB -1.102 62.132 63.200 0.057 0.000 1.118 7 S HN 0.539 nan 8.310 nan 0.000 0.406 8 N N 0.600 119.338 118.700 0.063 0.000 2.200 8 N HA -0.209 4.532 4.740 0.001 0.000 0.199 8 N C 1.603 177.151 175.510 0.065 0.000 0.987 8 N CA 1.433 54.514 53.050 0.051 0.000 0.908 8 N CB -0.482 38.024 38.487 0.032 0.000 1.035 8 N HN 0.142 nan 8.380 nan 0.000 0.481 9 V N 1.084 121.051 119.914 0.089 0.000 2.229 9 V HA -0.210 3.910 4.120 0.001 0.000 0.243 9 V C 2.290 178.463 176.094 0.131 0.000 1.042 9 V CA 1.544 63.907 62.300 0.105 0.000 1.000 9 V CB -0.505 31.402 31.823 0.140 0.000 0.637 9 V HN 0.241 nan 8.190 nan 0.000 0.446 10 K N 0.167 120.694 120.400 0.212 0.000 2.077 10 K HA -0.203 4.118 4.320 0.001 0.000 0.213 10 K C 1.928 178.651 176.600 0.205 0.000 1.051 10 K CA 2.065 58.527 56.287 0.291 0.000 0.929 10 K CB -0.258 32.445 32.500 0.339 0.000 0.715 10 K HN 0.423 nan 8.250 nan 0.000 0.451 11 S N 0.477 116.271 115.700 0.157 0.000 2.605 11 S HA -0.020 4.450 4.470 0.001 0.000 0.217 11 S C 0.792 175.453 174.600 0.100 0.000 0.958 11 S CA 0.024 58.305 58.200 0.135 0.000 0.919 11 S CB 0.283 63.551 63.200 0.113 0.000 0.780 11 S HN 0.305 nan 8.310 nan 0.000 0.507 12 D N 1.125 121.569 120.400 0.073 0.000 2.338 12 D HA 0.122 4.762 4.640 0.001 0.000 0.208 12 D C 1.519 177.841 176.300 0.036 0.000 0.997 12 D CA 0.470 54.492 54.000 0.036 0.000 0.880 12 D CB 0.318 41.129 40.800 0.019 0.000 0.980 12 D HN 0.331 nan 8.370 nan 0.000 0.509 13 L N 0.984 122.210 121.223 0.005 0.000 2.185 13 L HA 0.068 4.408 4.340 0.001 0.000 0.198 13 L C 2.768 179.651 176.870 0.021 0.000 1.079 13 L CA 0.340 55.154 54.840 -0.044 0.000 0.780 13 L CB -0.957 40.941 42.059 -0.267 0.000 0.955 13 L HN -0.002 nan 8.230 nan 0.000 0.462 14 L N -0.546 120.701 121.223 0.041 0.000 2.171 14 L HA -0.328 4.012 4.340 0.001 0.000 0.216 14 L C 2.689 179.644 176.870 0.141 0.000 1.084 14 L CA 1.922 56.870 54.840 0.180 0.000 0.771 14 L CB -0.804 41.401 42.059 0.243 0.000 0.890 14 L HN 0.262 nan 8.230 nan 0.000 0.437 15 Y N 1.036 121.349 120.300 0.022 0.000 2.114 15 Y HA -0.175 4.375 4.550 0.001 0.000 0.284 15 Y C 2.431 178.307 175.900 -0.039 0.000 1.143 15 Y CA 2.060 60.158 58.100 -0.004 0.000 1.135 15 Y CB -0.452 37.989 38.460 -0.031 0.000 0.980 15 Y HN 0.262 nan 8.280 nan 0.000 0.499 16 A N -1.674 120.979 122.820 -0.278 0.000 1.997 16 A HA 0.003 4.323 4.320 0.001 0.000 0.212 16 A C 1.555 178.997 177.584 -0.237 0.000 1.178 16 A CA 0.407 52.185 52.037 -0.430 0.000 0.698 16 A CB -1.050 17.670 19.000 -0.468 0.000 0.842 16 A HN 0.550 nan 8.150 nan 0.000 0.458 17 Y N 1.158 121.492 120.300 0.057 0.000 2.632 17 Y HA 0.040 4.591 4.550 0.001 0.000 0.301 17 Y C 0.487 176.493 175.900 0.176 0.000 1.172 17 Y CA 0.749 58.971 58.100 0.204 0.000 1.328 17 Y CB -0.314 38.245 38.460 0.165 0.000 1.016 17 Y HN 0.083 nan 8.280 nan 0.000 0.529 18 T N 2.142 116.774 114.554 0.129 0.000 3.145 18 T HA 0.463 4.814 4.350 0.001 0.000 0.362 18 T C -0.353 174.324 174.700 -0.038 0.000 1.340 18 T CA -0.136 62.006 62.100 0.069 0.000 1.069 18 T CB -0.300 68.578 68.868 0.018 0.000 1.129 18 T HN 0.116 nan 8.240 nan 0.000 0.585 19 I N 1.497 122.089 120.570 0.036 0.000 3.263 19 I HA 0.602 4.773 4.170 0.001 0.000 0.314 19 I C -1.079 175.010 176.117 -0.047 0.000 1.269 19 I CA -0.861 60.371 61.300 -0.113 0.000 0.942 19 I CB 2.414 40.209 38.000 -0.341 0.000 1.305 19 I HN 0.410 nan 8.210 nan 0.000 0.474 20 T N 2.179 116.625 114.554 -0.180 0.000 2.791 20 T HA 0.624 4.974 4.350 0.001 0.000 0.288 20 T C -2.618 171.834 174.700 -0.412 0.000 0.999 20 T CA -1.560 60.440 62.100 -0.166 0.000 0.952 20 T CB 1.211 70.025 68.868 -0.090 0.000 0.938 20 T HN 0.382 nan 8.240 nan 0.000 0.444 21 P HA 0.196 nan 4.420 nan 0.000 0.272 21 P C -0.871 175.977 177.300 -0.754 0.000 1.230 21 P CA -0.474 62.083 63.100 -0.906 0.000 0.788 21 P CB 0.478 31.398 31.700 -1.300 0.000 0.949 22 Y N 0.282 120.133 120.300 -0.748 0.000 2.359 22 Y HA 0.198 4.748 4.550 0.001 0.000 0.330 22 Y C 1.297 176.569 175.900 -1.046 0.000 1.143 22 Y CA 0.040 57.582 58.100 -0.930 0.000 1.318 22 Y CB 0.247 38.133 38.460 -0.957 0.000 1.234 22 Y HN 0.341 nan 8.280 nan 0.000 0.522 23 D N 2.965 122.860 120.400 -0.841 0.000 2.879 23 D HA 0.071 4.711 4.640 0.001 0.000 0.351 23 D C -1.541 174.452 176.300 -0.512 0.000 1.239 23 D CA -0.339 53.311 54.000 -0.584 0.000 0.771 23 D CB -0.216 40.329 40.800 -0.425 0.000 1.176 23 D HN 0.307 nan 8.370 nan 0.000 0.496 24 Y N 1.219 121.250 120.300 -0.448 0.000 2.452 24 Y HA 0.307 4.858 4.550 0.001 0.000 0.348 24 Y C 0.954 176.625 175.900 -0.381 0.000 0.985 24 Y CA -0.588 57.056 58.100 -0.761 0.000 1.214 24 Y CB 0.418 38.582 38.460 -0.494 0.000 1.136 24 Y HN -0.236 nan 8.280 nan 0.000 0.523 25 K N 2.080 122.374 120.400 -0.177 0.000 2.143 25 K HA 0.160 4.481 4.320 0.001 0.000 0.272 25 K C -0.113 176.603 176.600 0.194 0.000 1.001 25 K CA -0.816 55.507 56.287 0.060 0.000 0.915 25 K CB 0.716 33.267 32.500 0.085 0.000 1.047 25 K HN 0.592 nan 8.250 nan 0.000 0.458 26 D N 1.505 121.989 120.400 0.140 0.000 2.735 26 D HA -0.173 4.467 4.640 0.001 0.000 0.235 26 D C -0.805 175.589 176.300 0.157 0.000 1.175 26 D CA 0.288 54.387 54.000 0.165 0.000 0.683 26 D CB -0.990 39.920 40.800 0.185 0.000 1.008 26 D HN 0.469 nan 8.370 nan 0.000 0.416 27 C N 0.891 120.242 119.300 0.086 0.000 2.345 27 C HA 0.687 5.148 4.460 0.001 0.000 0.369 27 C C 1.057 175.983 174.990 -0.107 0.000 1.273 27 C CA -0.856 58.177 59.018 0.025 0.000 2.310 27 C CB 1.245 29.005 27.740 0.034 0.000 2.219 27 C HN 0.485 nan 8.230 nan 0.000 0.587 28 R N 0.090 120.502 120.500 -0.148 0.000 2.494 28 R HA 0.566 4.907 4.340 0.001 0.000 0.305 28 R C -1.510 174.692 176.300 -0.164 0.000 0.959 28 R CA -0.347 55.614 56.100 -0.232 0.000 0.864 28 R CB 1.185 31.336 30.300 -0.248 0.000 1.159 28 R HN 0.621 nan 8.270 nan 0.000 0.446 29 V N 5.682 125.499 119.914 -0.162 0.000 2.415 29 V HA -0.027 4.094 4.120 0.001 0.000 0.267 29 V C 0.827 176.849 176.094 -0.120 0.000 1.042 29 V CA 0.032 62.246 62.300 -0.144 0.000 1.000 29 V CB 0.697 32.451 31.823 -0.115 0.000 1.015 29 V HN 0.857 nan 8.190 nan 0.000 0.478 30 N N 4.239 122.832 118.700 -0.179 0.000 2.006 30 N HA -0.020 4.720 4.740 0.001 0.000 0.196 30 N C 0.049 175.547 175.510 -0.020 0.000 1.070 30 N CA 1.934 54.901 53.050 -0.138 0.000 0.859 30 N CB -0.099 38.216 38.487 -0.288 0.000 1.060 30 N HN 0.736 nan 8.380 nan 0.000 0.424 31 F N -1.938 117.985 119.950 -0.046 0.000 2.631 31 F HA 0.713 5.241 4.527 0.001 0.000 0.308 31 F C -0.871 174.923 175.800 -0.009 0.000 1.097 31 F CA -1.677 56.307 58.000 -0.026 0.000 0.952 31 F CB 1.112 40.088 39.000 -0.039 0.000 1.307 31 F HN -0.014 nan 8.300 nan 0.000 0.450 32 S N 0.630 116.503 115.700 0.288 0.000 2.566 32 S HA 0.945 5.416 4.470 0.001 0.000 0.298 32 S C -0.523 174.234 174.600 0.261 0.000 1.083 32 S CA 0.177 58.505 58.200 0.213 0.000 0.978 32 S CB 2.045 65.331 63.200 0.143 0.000 1.073 32 S HN 1.333 nan 8.310 nan 0.000 0.491 33 T N -1.591 113.097 114.554 0.222 0.000 2.570 33 T HA 0.632 4.982 4.350 0.001 0.000 0.239 33 T C 0.066 174.867 174.700 0.167 0.000 0.829 33 T CA -0.039 62.169 62.100 0.180 0.000 1.264 33 T CB 0.201 69.176 68.868 0.178 0.000 1.546 33 T HN 1.048 nan 8.240 nan 0.000 0.465 34 T N -2.044 112.609 114.554 0.165 0.000 2.889 34 T HA 0.481 4.831 4.350 0.001 0.000 0.291 34 T C 1.115 175.925 174.700 0.183 0.000 0.995 34 T CA 1.065 63.287 62.100 0.204 0.000 1.092 34 T CB -0.405 68.563 68.868 0.166 0.000 0.954 34 T HN 2.236 nan 8.240 nan 0.000 0.506 35 H N -1.358 117.839 119.070 0.212 0.000 3.580 35 H HA -0.191 4.365 4.556 0.001 0.000 0.224 35 H C 0.682 176.102 175.328 0.154 0.000 1.047 35 H CA 2.135 58.288 56.048 0.175 0.000 1.204 35 H CB -2.779 27.073 29.762 0.151 0.000 1.193 35 H HN 1.820 nan 8.280 nan 0.000 0.319 36 T N -3.564 111.076 114.554 0.144 0.000 2.792 36 T HA 0.660 5.010 4.350 0.001 0.000 0.303 36 T C -0.976 173.786 174.700 0.103 0.000 1.310 36 T CA -0.176 61.997 62.100 0.123 0.000 1.007 36 T CB 2.124 71.055 68.868 0.105 0.000 1.335 36 T HN 1.505 nan 8.240 nan 0.000 0.504 37 L N 1.497 122.753 121.223 0.055 0.000 2.408 37 L HA 0.694 5.034 4.340 0.001 0.000 0.268 37 L C -1.254 175.544 176.870 -0.121 0.000 0.986 37 L CA -0.575 54.264 54.840 -0.001 0.000 0.820 37 L CB 2.105 44.178 42.059 0.024 0.000 1.303 37 L HN 0.894 nan 8.230 nan 0.000 0.411 38 N N 5.705 124.235 118.700 -0.284 0.000 2.558 38 N HA 0.425 5.166 4.740 0.001 0.000 0.242 38 N C -1.183 174.122 175.510 -0.342 0.000 0.979 38 N CA -0.228 52.532 53.050 -0.482 0.000 0.931 38 N CB 0.599 38.293 38.487 -1.321 0.000 1.122 38 N HN 0.645 nan 8.380 nan 0.000 0.508 39 I N 0.689 121.147 120.570 -0.186 0.000 2.676 39 I HA 0.315 4.486 4.170 0.001 0.000 0.309 39 I C 0.846 176.915 176.117 -0.080 0.000 0.990 39 I CA -0.780 60.439 61.300 -0.135 0.000 1.168 39 I CB 1.508 39.446 38.000 -0.103 0.000 1.343 39 I HN 0.417 nan 8.210 nan 0.000 0.482 40 D N 1.096 121.450 120.400 -0.076 0.000 2.193 40 D HA 0.498 5.138 4.640 0.001 0.000 0.244 40 D C 0.416 176.689 176.300 -0.045 0.000 1.064 40 D CA -0.406 53.567 54.000 -0.045 0.000 0.845 40 D CB 1.338 42.103 40.800 -0.058 0.000 1.148 40 D HN 0.776 nan 8.370 nan 0.000 0.464 41 T N -2.030 112.482 114.554 -0.069 0.000 3.288 41 T HA 0.130 4.481 4.350 0.001 0.000 0.293 41 T C 1.015 175.624 174.700 -0.152 0.000 1.008 41 T CA -0.133 61.857 62.100 -0.184 0.000 0.929 41 T CB -0.027 68.551 68.868 -0.484 0.000 1.152 41 T HN 0.408 nan 8.240 nan 0.000 0.517 42 Q N 1.593 121.355 119.800 -0.064 0.000 2.561 42 Q HA 0.001 4.342 4.340 0.001 0.000 0.217 42 Q C 1.863 177.801 176.000 -0.103 0.000 0.980 42 Q CA 0.771 56.549 55.803 -0.041 0.000 0.927 42 Q CB -0.136 28.598 28.738 -0.007 0.000 0.980 42 Q HN 0.774 nan 8.270 nan 0.000 0.525 43 K N -2.570 117.728 120.400 -0.169 0.000 2.380 43 K HA 0.062 4.383 4.320 0.001 0.000 0.198 43 K C 0.584 176.931 176.600 -0.422 0.000 1.070 43 K CA 0.097 56.225 56.287 -0.266 0.000 1.040 43 K CB 0.357 32.685 32.500 -0.286 0.000 0.903 43 K HN 0.015 nan 8.250 nan 0.000 0.549 44 Y N 0.689 120.835 120.300 -0.257 0.000 2.522 44 Y HA 0.288 4.839 4.550 0.001 0.000 0.277 44 Y C 1.894 177.570 175.900 -0.375 0.000 1.104 44 Y CA 0.145 58.062 58.100 -0.304 0.000 1.260 44 Y CB 0.829 39.005 38.460 -0.472 0.000 1.151 44 Y HN -0.111 nan 8.280 nan 0.000 0.539 45 R N -0.178 120.117 120.500 -0.342 0.000 2.509 45 R HA 0.365 4.705 4.340 0.001 0.000 0.297 45 R C 0.295 176.244 176.300 -0.585 0.000 0.951 45 R CA 0.678 56.435 56.100 -0.572 0.000 1.103 45 R CB 0.756 30.549 30.300 -0.844 0.000 1.283 45 R HN 0.421 nan 8.270 nan 0.000 0.534 46 G N 0.323 108.989 108.800 -0.224 0.000 2.483 46 G HA2 -0.131 3.829 3.960 0.001 0.000 0.521 46 G HA3 -0.131 3.829 3.960 0.001 0.000 0.521 46 G C -0.804 174.180 174.900 0.141 0.000 1.278 46 G CA -0.411 44.668 45.100 -0.035 0.000 0.965 46 G HN 0.326 nan 8.290 nan 0.000 0.504 47 K N 0.056 120.530 120.400 0.123 0.000 2.448 47 K HA 0.506 4.827 4.320 0.001 0.000 0.278 47 K C 1.185 177.814 176.600 0.048 0.000 1.009 47 K CA 1.111 57.443 56.287 0.075 0.000 0.995 47 K CB -0.321 32.201 32.500 0.037 0.000 0.917 47 K HN 1.659 nan 8.250 nan 0.000 0.481 48 D N -1.538 118.868 120.400 0.010 0.000 2.946 48 D HA -0.164 4.476 4.640 0.001 0.000 0.202 48 D C -0.571 175.675 176.300 -0.089 0.000 1.068 48 D CA 1.339 55.313 54.000 -0.043 0.000 1.011 48 D CB -1.791 38.942 40.800 -0.111 0.000 1.105 48 D HN 0.731 nan 8.370 nan 0.000 0.425 49 Y N 0.644 120.909 120.300 -0.059 0.000 2.377 49 Y HA 0.342 4.893 4.550 0.001 0.000 0.330 49 Y C 0.803 176.669 175.900 -0.057 0.000 1.108 49 Y CA -0.039 57.979 58.100 -0.136 0.000 1.308 49 Y CB 0.527 38.854 38.460 -0.222 0.000 1.216 49 Y HN 0.070 nan 8.280 nan 0.000 0.518 50 Y N 1.273 121.544 120.300 -0.047 0.000 2.644 50 Y HA 0.777 5.327 4.550 0.001 0.000 0.338 50 Y C -1.734 174.120 175.900 -0.077 0.000 1.119 50 Y CA -1.760 56.288 58.100 -0.086 0.000 1.060 50 Y CB 1.053 39.443 38.460 -0.117 0.000 1.294 50 Y HN 0.233 nan 8.280 nan 0.000 0.472 51 I N 2.196 122.814 120.570 0.081 0.000 2.693 51 I HA 0.495 4.666 4.170 0.001 0.000 0.303 51 I C -0.713 175.465 176.117 0.102 0.000 1.025 51 I CA -0.649 60.655 61.300 0.007 0.000 1.086 51 I CB 2.212 40.214 38.000 0.003 0.000 1.268 51 I HN 0.850 nan 8.210 nan 0.000 0.440 52 S N 2.814 118.526 115.700 0.020 0.000 2.707 52 S HA 0.415 4.886 4.470 0.001 0.000 0.303 52 S C -0.647 173.928 174.600 -0.042 0.000 1.132 52 S CA -0.547 57.634 58.200 -0.033 0.000 1.046 52 S CB 1.571 64.683 63.200 -0.147 0.000 1.004 52 S HN 0.529 nan 8.310 nan 0.000 0.483 53 S N 2.322 118.030 115.700 0.014 0.000 2.420 53 S HA 0.281 4.751 4.470 0.001 0.000 0.313 53 S C -0.190 174.498 174.600 0.147 0.000 1.079 53 S CA -0.524 57.732 58.200 0.093 0.000 1.104 53 S CB 0.435 63.691 63.200 0.093 0.000 0.969 53 S HN 0.853 nan 8.310 nan 0.000 0.471 54 E N 6.115 126.460 120.200 0.242 0.000 1.893 54 E HA 0.279 4.629 4.350 0.001 0.000 0.269 54 E C -0.241 176.566 176.600 0.345 0.000 1.129 54 E CA -0.057 56.526 56.400 0.306 0.000 0.904 54 E CB 0.217 30.165 29.700 0.412 0.000 1.077 54 E HN 0.635 nan 8.360 nan 0.000 0.407 55 M N 1.711 121.444 119.600 0.222 0.000 2.811 55 M HA 0.322 4.802 4.480 0.001 0.000 0.303 55 M C 0.284 176.664 176.300 0.134 0.000 1.227 55 M CA -1.182 54.224 55.300 0.176 0.000 0.874 55 M CB 1.790 34.486 32.600 0.161 0.000 1.681 55 M HN 0.397 nan 8.290 nan 0.000 0.500 56 S N -0.203 115.558 115.700 0.101 0.000 2.576 56 S HA 0.035 4.505 4.470 0.001 0.000 0.276 56 S C 0.681 175.350 174.600 0.114 0.000 1.339 56 S CA -0.461 57.798 58.200 0.098 0.000 1.039 56 S CB 0.358 63.598 63.200 0.067 0.000 0.902 56 S HN 0.749 nan 8.310 nan 0.000 0.516 57 Y N 1.901 122.228 120.300 0.045 0.000 2.139 57 Y HA -0.282 4.269 4.550 0.000 0.000 0.282 57 Y C 2.363 178.286 175.900 0.039 0.000 1.179 57 Y CA 2.454 60.580 58.100 0.044 0.000 1.161 57 Y CB -0.490 37.990 38.460 0.032 0.000 0.970 57 Y HN 0.981 nan 8.280 nan 0.000 0.511 58 E N 0.038 120.173 120.200 -0.107 0.000 2.077 58 E HA -0.213 4.137 4.350 0.001 0.000 0.193 58 E C 2.272 178.781 176.600 -0.152 0.000 0.989 58 E CA 1.142 57.433 56.400 -0.181 0.000 0.800 58 E CB -0.422 29.258 29.700 -0.032 0.000 0.746 58 E HN 0.542 nan 8.360 nan 0.000 0.452 59 A N 0.784 123.573 122.820 -0.052 0.000 1.978 59 A HA -0.119 4.201 4.320 0.001 0.000 0.220 59 A C 1.845 179.432 177.584 0.004 0.000 1.170 59 A CA 1.492 53.532 52.037 0.005 0.000 0.636 59 A CB -0.310 18.733 19.000 0.072 0.000 0.810 59 A HN 0.309 nan 8.150 nan 0.000 0.448 60 S N -1.478 114.194 115.700 -0.046 0.000 2.397 60 S HA 0.268 4.739 4.470 0.001 0.000 0.261 60 S C 0.508 175.029 174.600 -0.131 0.000 1.187 60 S CA -0.189 58.000 58.200 -0.019 0.000 1.023 60 S CB -0.099 63.099 63.200 -0.002 0.000 1.103 60 S HN 0.528 nan 8.310 nan 0.000 0.474 61 Q N -0.217 119.515 119.800 -0.113 0.000 2.363 61 Q HA -0.273 4.067 4.340 0.001 0.000 0.253 61 Q C 0.451 176.361 176.000 -0.151 0.000 1.031 61 Q CA 1.097 56.821 55.803 -0.132 0.000 1.048 61 Q CB -1.115 27.479 28.738 -0.241 0.000 1.545 61 Q HN 0.500 nan 8.270 nan 0.000 0.546 62 K N -1.048 119.246 120.400 -0.178 0.000 2.481 62 K HA 0.257 4.578 4.320 0.001 0.000 0.210 62 K C -0.699 175.527 176.600 -0.622 0.000 1.161 62 K CA 0.042 56.101 56.287 -0.379 0.000 1.023 62 K CB 0.929 33.179 32.500 -0.417 0.000 0.971 62 K HN -0.002 nan 8.250 nan 0.000 0.577 63 F N 0.122 120.068 119.950 -0.006 0.000 2.654 63 F HA 0.309 4.837 4.527 0.001 0.000 0.308 63 F C -0.247 175.559 175.800 0.010 0.000 1.108 63 F CA -0.925 57.079 58.000 0.006 0.000 0.957 63 F CB 1.757 40.761 39.000 0.007 0.000 1.309 63 F HN -0.176 nan 8.300 nan 0.000 0.446 64 K N -0.230 120.309 120.400 0.232 0.000 1.829 64 K HA 0.597 4.918 4.320 0.001 0.000 0.259 64 K C -0.553 176.106 176.600 0.098 0.000 0.791 64 K CA -1.118 55.250 56.287 0.135 0.000 0.608 64 K CB 0.427 32.987 32.500 0.099 0.000 2.080 64 K HN 0.402 nan 8.250 nan 0.000 0.695 65 R N 0.870 121.418 120.500 0.080 0.000 2.971 65 R HA -0.018 4.322 4.340 0.001 0.000 0.278 65 R C -0.707 175.613 176.300 0.035 0.000 1.022 65 R CA 0.820 56.953 56.100 0.055 0.000 1.187 65 R CB -0.211 30.122 30.300 0.054 0.000 1.126 65 R HN 0.793 nan 8.270 nan 0.000 0.510 66 D N 0.580 120.979 120.400 -0.001 0.000 7.826 66 D HA -0.205 4.435 4.640 0.001 0.000 0.145 66 D C -1.305 174.995 176.300 0.002 0.000 1.279 66 D CA 1.342 55.316 54.000 -0.045 0.000 0.848 66 D CB -0.139 40.644 40.800 -0.029 0.000 1.655 66 D HN 0.330 nan 8.370 nan 0.000 0.955 67 D N 3.795 124.177 120.400 -0.029 0.000 2.336 67 D HA 0.043 4.684 4.640 0.001 0.000 0.248 67 D C -0.311 175.993 176.300 0.007 0.000 1.326 67 D CA -0.514 53.534 54.000 0.079 0.000 0.973 67 D CB 0.534 41.439 40.800 0.176 0.000 1.255 67 D HN 0.540 nan 8.370 nan 0.000 0.558 68 H N 0.814 119.899 119.070 0.025 0.000 3.216 68 H HA 0.063 4.620 4.556 0.001 0.000 0.283 68 H C 0.337 175.657 175.328 -0.013 0.000 0.921 68 H CA 0.618 56.671 56.048 0.008 0.000 1.419 68 H CB 1.165 30.943 29.762 0.026 0.000 1.460 68 H HN 0.149 nan 8.280 nan 0.000 0.553 69 V N 3.853 123.757 119.914 -0.017 0.000 3.141 69 V HA 0.312 4.432 4.120 0.001 0.000 0.312 69 V C -1.048 175.023 176.094 -0.038 0.000 1.157 69 V CA -0.907 61.334 62.300 -0.097 0.000 1.041 69 V CB 2.882 34.489 31.823 -0.359 0.000 1.071 69 V HN 0.611 nan 8.190 nan 0.000 0.441 70 D N 2.377 122.755 120.400 -0.036 0.000 2.462 70 D HA 0.499 5.139 4.640 0.001 0.000 0.245 70 D C -0.371 175.928 176.300 -0.002 0.000 1.122 70 D CA 0.063 54.065 54.000 0.004 0.000 0.864 70 D CB 1.710 42.527 40.800 0.028 0.000 1.098 70 D HN 0.501 nan 8.370 nan 0.000 0.541 71 V N 2.441 122.353 119.914 -0.004 0.000 2.775 71 V HA 0.442 4.562 4.120 0.001 0.000 0.299 71 V C -0.242 175.851 176.094 -0.002 0.000 1.062 71 V CA -0.276 62.017 62.300 -0.011 0.000 1.063 71 V CB 0.683 32.495 31.823 -0.018 0.000 0.994 71 V HN 0.487 nan 8.190 nan 0.000 0.483 72 F N 2.986 122.835 119.950 -0.168 0.000 3.667 72 F HA 0.603 5.130 4.527 0.001 0.000 0.396 72 F C -0.171 175.472 175.800 -0.262 0.000 1.173 72 F CA -0.075 57.791 58.000 -0.223 0.000 1.453 72 F CB 0.712 39.598 39.000 -0.190 0.000 2.117 72 F HN 0.737 nan 8.300 nan 0.000 0.789 73 G N 4.693 113.391 108.800 -0.170 0.000 2.703 73 G HA2 0.549 4.509 3.960 0.001 0.000 0.294 73 G HA3 0.549 4.509 3.960 0.001 0.000 0.294 73 G C -1.811 172.760 174.900 -0.549 0.000 1.451 73 G CA -0.944 44.008 45.100 -0.245 0.000 0.869 73 G HN 0.541 nan 8.290 nan 0.000 0.516 74 L N 1.197 121.965 121.223 -0.758 0.000 2.371 74 L HA 0.541 4.881 4.340 0.001 0.000 0.272 74 L C 0.504 177.083 176.870 -0.485 0.000 1.124 74 L CA -0.815 53.472 54.840 -0.922 0.000 0.816 74 L CB 0.593 41.826 42.059 -1.376 0.000 1.129 74 L HN 0.612 nan 8.230 nan 0.000 0.448 75 F N 1.155 120.978 119.950 -0.212 0.000 2.368 75 F HA 0.396 4.924 4.527 0.001 0.000 0.315 75 F C 0.566 176.483 175.800 0.196 0.000 1.145 75 F CA -1.172 56.765 58.000 -0.105 0.000 1.095 75 F CB 0.127 38.959 39.000 -0.282 0.000 1.286 75 F HN 0.446 nan 8.300 nan 0.000 0.530 76 Y N 0.379 121.018 120.300 0.564 0.000 2.453 76 Y HA 0.571 5.121 4.550 0.001 0.000 0.247 76 Y C 0.007 176.067 175.900 0.266 0.000 1.124 76 Y CA -0.676 57.601 58.100 0.295 0.000 1.243 76 Y CB -0.597 37.929 38.460 0.110 0.000 1.213 76 Y HN 0.621 nan 8.280 nan 0.000 0.523 77 I N -3.703 116.997 120.570 0.217 0.000 3.452 77 I HA 0.603 4.773 4.170 0.001 0.000 0.319 77 I C -1.133 174.735 176.117 -0.414 0.000 1.262 77 I CA -1.304 59.998 61.300 0.004 0.000 0.958 77 I CB 1.573 39.579 38.000 0.010 0.000 1.311 77 I HN -0.025 nan 8.210 nan 0.000 0.463 78 L N 0.279 121.266 121.223 -0.393 0.000 2.931 78 L HA 0.411 4.751 4.340 0.001 0.000 0.225 78 L C 0.134 176.774 176.870 -0.384 0.000 1.998 78 L CA -0.589 53.962 54.840 -0.482 0.000 2.541 78 L CB 0.138 41.974 42.059 -0.373 0.000 2.490 78 L HN 0.883 nan 8.230 nan 0.000 0.610 79 N N -0.302 118.243 118.700 -0.258 0.000 2.237 79 N HA -0.051 4.690 4.740 0.001 0.000 0.222 79 N C -0.289 175.094 175.510 -0.212 0.000 1.311 79 N CA 0.982 53.915 53.050 -0.195 0.000 0.880 79 N CB 1.410 39.844 38.487 -0.089 0.000 1.106 79 N HN 0.485 nan 8.380 nan 0.000 0.435 80 S N -1.595 114.025 115.700 -0.133 0.000 2.786 80 S HA 0.059 4.529 4.470 0.001 0.000 0.269 80 S C -0.013 174.615 174.600 0.048 0.000 1.040 80 S CA 0.390 58.549 58.200 -0.069 0.000 1.099 80 S CB 0.077 63.240 63.200 -0.061 0.000 0.936 80 S HN 0.936 nan 8.310 nan 0.000 0.450 81 H N 0.308 119.290 119.070 -0.146 0.000 2.005 81 H HA -0.137 4.420 4.556 0.001 0.000 0.115 81 H C 1.018 176.127 175.328 -0.365 0.000 0.630 81 H CA 1.982 57.926 56.048 -0.173 0.000 0.445 81 H CB -1.045 28.644 29.762 -0.122 0.000 0.318 81 H HN 0.358 nan 8.280 nan 0.000 0.264 82 T N -0.564 113.692 114.554 -0.496 0.000 3.085 82 T HA 0.607 4.957 4.350 0.001 0.000 0.264 82 T C 0.882 175.034 174.700 -0.913 0.000 1.019 82 T CA 0.445 62.047 62.100 -0.831 0.000 0.910 82 T CB 0.736 69.367 68.868 -0.396 0.000 1.059 82 T HN 0.653 nan 8.240 nan 0.000 0.542 83 G N 0.316 108.568 108.800 -0.914 0.000 2.537 83 G HA2 0.678 4.638 3.960 0.001 0.000 0.308 83 G HA3 0.678 4.638 3.960 0.001 0.000 0.308 83 G C -1.633 172.987 174.900 -0.466 0.000 1.237 83 G CA -0.939 43.342 45.100 -1.366 0.000 0.968 83 G HN 0.363 nan 8.290 nan 0.000 0.481 84 E N -0.076 119.943 120.200 -0.303 0.000 2.246 84 E HA 0.306 4.656 4.350 0.001 0.000 0.266 84 E C -1.631 175.065 176.600 0.159 0.000 0.880 84 E CA -0.673 55.675 56.400 -0.088 0.000 0.762 84 E CB 2.421 31.885 29.700 -0.393 0.000 1.180 84 E HN 0.385 nan 8.360 nan 0.000 0.416 85 Y N 2.735 122.953 120.300 -0.137 0.000 2.320 85 Y HA 0.528 5.079 4.550 0.001 0.000 0.334 85 Y C 0.569 176.243 175.900 -0.376 0.000 1.055 85 Y CA -0.884 57.039 58.100 -0.295 0.000 1.143 85 Y CB 0.592 38.693 38.460 -0.599 0.000 1.193 85 Y HN 0.454 nan 8.280 nan 0.000 0.477 86 I N -1.178 119.283 120.570 -0.182 0.000 3.339 86 I HA 0.486 4.657 4.170 0.001 0.000 0.318 86 I C -2.230 173.993 176.117 0.178 0.000 1.300 86 I CA -1.440 59.848 61.300 -0.021 0.000 0.906 86 I CB 2.324 40.386 38.000 0.103 0.000 1.317 86 I HN 0.119 nan 8.210 nan 0.000 0.492 87 Y N 1.395 121.914 120.300 0.364 0.000 2.326 87 Y HA 0.684 5.235 4.550 0.001 0.000 0.331 87 Y C 0.903 176.929 175.900 0.211 0.000 0.962 87 Y CA 0.070 58.356 58.100 0.309 0.000 1.167 87 Y CB 1.194 39.867 38.460 0.356 0.000 1.148 87 Y HN 1.086 nan 8.280 nan 0.000 0.463 88 G N 2.220 111.212 108.800 0.320 0.000 2.596 88 G HA2 -0.044 3.917 3.960 0.001 0.000 0.295 88 G HA3 -0.044 3.917 3.960 0.001 0.000 0.295 88 G C 1.133 176.118 174.900 0.141 0.000 1.240 88 G CA 0.563 45.793 45.100 0.216 0.000 0.985 88 G HN 1.872 nan 8.290 nan 0.000 0.555 89 G N -1.380 107.482 108.800 0.104 0.000 2.180 89 G HA2 0.037 3.997 3.960 0.001 0.000 0.263 89 G HA3 0.037 3.997 3.960 0.001 0.000 0.263 89 G C 0.629 175.560 174.900 0.050 0.000 0.989 89 G CA 1.516 46.643 45.100 0.045 0.000 0.692 89 G HN 2.492 nan 8.290 nan 0.000 0.526 90 I N 1.287 121.893 120.570 0.060 0.000 2.307 90 I HA 0.750 4.920 4.170 0.001 0.000 0.287 90 I C 0.293 176.431 176.117 0.035 0.000 1.054 90 I CA -0.139 61.151 61.300 -0.016 0.000 1.218 90 I CB 1.091 39.025 38.000 -0.110 0.000 1.398 90 I HN 0.336 nan 8.210 nan 0.000 0.475 91 T N 4.022 118.601 114.554 0.042 0.000 2.940 91 T HA 0.735 5.085 4.350 0.001 0.000 0.288 91 T C -2.808 171.971 174.700 0.132 0.000 1.045 91 T CA -2.409 59.793 62.100 0.170 0.000 1.018 91 T CB 1.533 70.466 68.868 0.107 0.000 1.151 91 T HN 0.348 nan 8.240 nan 0.000 0.529 92 P HA 0.312 nan 4.420 nan 0.000 0.267 92 P C -0.676 176.686 177.300 0.102 0.000 1.200 92 P CA -0.133 63.086 63.100 0.198 0.000 0.772 92 P CB 0.120 31.942 31.700 0.204 0.000 0.855 93 A N 2.528 125.405 122.820 0.096 0.000 2.440 93 A HA 0.185 4.506 4.320 0.001 0.000 0.251 93 A C 0.343 177.966 177.584 0.064 0.000 1.089 93 A CA -0.027 52.059 52.037 0.080 0.000 0.779 93 A CB -0.298 18.772 19.000 0.117 0.000 1.022 93 A HN 0.509 nan 8.150 nan 0.000 0.492 94 Q N 1.934 121.763 119.800 0.047 0.000 2.297 94 Q HA 0.364 4.704 4.340 0.001 0.000 0.267 94 Q C 0.902 176.916 176.000 0.024 0.000 1.006 94 Q CA 1.191 57.013 55.803 0.030 0.000 0.896 94 Q CB 0.372 29.119 28.738 0.016 0.000 1.186 94 Q HN 0.840 nan 8.270 nan 0.000 0.392 95 N N 4.269 122.978 118.700 0.015 0.000 2.336 95 N HA 0.012 4.753 4.740 0.001 0.000 0.177 95 N C 0.265 175.773 175.510 -0.002 0.000 1.018 95 N CA 1.005 54.056 53.050 0.002 0.000 0.878 95 N CB -0.243 38.243 38.487 -0.003 0.000 0.997 95 N HN 0.644 nan 8.380 nan 0.000 0.433 96 N N -0.526 118.172 118.700 -0.003 0.000 2.592 96 N HA 0.329 5.069 4.740 0.001 0.000 0.292 96 N C -0.987 174.511 175.510 -0.020 0.000 1.260 96 N CA -0.459 52.584 53.050 -0.010 0.000 0.910 96 N CB 1.394 39.875 38.487 -0.010 0.000 1.257 96 N HN 0.480 nan 8.380 nan 0.000 0.569 97 K N 0.377 120.760 120.400 -0.028 0.000 2.138 97 K HA 0.618 4.938 4.320 0.001 0.000 0.263 97 K C -1.099 175.455 176.600 -0.077 0.000 0.965 97 K CA -0.562 55.699 56.287 -0.044 0.000 0.868 97 K CB 1.053 33.535 32.500 -0.031 0.000 1.083 97 K HN 0.338 nan 8.250 nan 0.000 0.443 98 V N 1.548 121.384 119.914 -0.129 0.000 3.147 98 V HA 0.522 4.642 4.120 0.001 0.000 0.299 98 V C -2.193 173.733 176.094 -0.280 0.000 1.302 98 V CA -0.764 61.400 62.300 -0.227 0.000 1.015 98 V CB 2.267 33.880 31.823 -0.350 0.000 1.086 98 V HN 0.974 nan 8.190 nan 0.000 0.437 99 N N 2.726 121.261 118.700 -0.275 0.000 2.314 99 N HA 0.677 5.417 4.740 0.001 0.000 0.294 99 N C -1.556 173.838 175.510 -0.194 0.000 1.029 99 N CA -0.605 52.332 53.050 -0.188 0.000 0.845 99 N CB 1.120 39.562 38.487 -0.075 0.000 1.321 99 N HN 0.790 nan 8.380 nan 0.000 0.481 100 H N 1.461 120.517 119.070 -0.022 0.000 2.786 100 H HA 0.257 4.814 4.556 0.001 0.000 0.284 100 H C -0.527 174.800 175.328 -0.002 0.000 1.104 100 H CA -0.500 55.540 56.048 -0.013 0.000 1.339 100 H CB 0.494 30.231 29.762 -0.041 0.000 1.427 100 H HN 0.317 nan 8.280 nan 0.000 0.497 101 K N 3.284 123.769 120.400 0.142 0.000 2.412 101 K HA 0.223 4.543 4.320 0.001 0.000 0.281 101 K C 0.122 176.810 176.600 0.146 0.000 1.027 101 K CA -0.171 56.178 56.287 0.104 0.000 0.989 101 K CB 1.083 33.629 32.500 0.077 0.000 0.935 101 K HN 0.360 nan 8.250 nan 0.000 0.475 102 L N 5.112 126.439 121.223 0.174 0.000 2.292 102 L HA 0.318 4.658 4.340 0.001 0.000 0.284 102 L C -0.095 176.987 176.870 0.353 0.000 1.065 102 L CA -0.731 54.313 54.840 0.340 0.000 0.806 102 L CB 0.467 42.753 42.059 0.379 0.000 1.175 102 L HN 0.395 nan 8.230 nan 0.000 0.431 103 L N 2.661 124.024 121.223 0.233 0.000 2.334 103 L HA 0.780 5.120 4.340 0.001 0.000 0.277 103 L C 0.594 177.250 176.870 -0.358 0.000 1.075 103 L CA -0.138 54.689 54.840 -0.021 0.000 0.804 103 L CB 1.429 43.448 42.059 -0.066 0.000 1.174 103 L HN 0.750 nan 8.230 nan 0.000 0.438 104 G N 1.706 110.077 108.800 -0.714 0.000 2.600 104 G HA2 0.429 4.390 3.960 0.001 0.000 0.293 104 G HA3 0.429 4.390 3.960 0.001 0.000 0.293 104 G C -1.831 172.572 174.900 -0.827 0.000 1.408 104 G CA -0.551 43.664 45.100 -1.476 0.000 0.782 104 G HN 0.462 nan 8.290 nan 0.000 0.482 105 N N -0.921 117.308 118.700 -0.785 0.000 2.455 105 N HA 0.651 5.391 4.740 0.001 0.000 0.278 105 N C -1.637 173.392 175.510 -0.801 0.000 1.291 105 N CA -0.497 52.142 53.050 -0.684 0.000 0.780 105 N CB 2.829 40.927 38.487 -0.648 0.000 1.520 105 N HN 0.550 nan 8.380 nan 0.000 0.486 106 L N 1.062 121.703 121.223 -0.970 0.000 2.431 106 L HA 0.655 4.995 4.340 0.001 0.000 0.266 106 L C -1.804 174.478 176.870 -0.980 0.000 0.978 106 L CA -0.581 53.764 54.840 -0.825 0.000 0.822 106 L CB 1.266 43.066 42.059 -0.432 0.000 1.310 106 L HN 0.446 nan 8.230 nan 0.000 0.409 107 F N 4.709 124.502 119.950 -0.262 0.000 2.578 107 F HA 0.678 5.206 4.527 0.001 0.000 0.311 107 F C -0.172 175.591 175.800 -0.062 0.000 1.094 107 F CA -0.512 57.407 58.000 -0.135 0.000 0.923 107 F CB 1.829 40.766 39.000 -0.104 0.000 1.230 107 F HN 0.182 nan 8.300 nan 0.000 0.450 115 N N -0.057 118.617 118.700 -0.042 0.000 2.238 115 N HA 0.735 5.475 4.740 0.001 0.000 0.302 115 N C -0.900 174.577 175.510 -0.056 0.000 1.072 115 N CA -0.534 52.465 53.050 -0.084 0.000 0.792 115 N CB 1.719 40.173 38.487 -0.055 0.000 1.425 115 N HN 0.737 nan 8.380 nan 0.000 0.478 116 L N 1.395 122.546 121.223 -0.119 0.000 3.333 116 L HA 0.342 4.682 4.340 0.001 0.000 0.299 116 L C 0.173 177.013 176.870 -0.051 0.000 1.256 116 L CA -0.323 54.471 54.840 -0.077 0.000 1.037 116 L CB -0.099 41.908 42.059 -0.085 0.000 1.423 116 L HN 0.458 nan 8.230 nan 0.000 0.605 117 N N 1.401 120.056 118.700 -0.075 0.000 2.416 117 N HA -0.019 4.722 4.740 0.001 0.000 0.246 117 N C 0.004 175.524 175.510 0.017 0.000 1.260 117 N CA -0.167 52.860 53.050 -0.037 0.000 0.897 117 N CB 0.179 38.633 38.487 -0.055 0.000 1.110 117 N HN 0.160 nan 8.380 nan 0.000 0.439 118 N N 0.927 119.653 118.700 0.045 0.000 2.707 118 N HA -0.192 4.548 4.740 0.001 0.000 0.253 118 N C -0.739 174.800 175.510 0.048 0.000 0.998 118 N CA 1.119 54.197 53.050 0.048 0.000 0.751 118 N CB -0.492 38.015 38.487 0.033 0.000 0.920 118 N HN 0.643 nan 8.380 nan 0.000 0.539 119 K N -0.154 120.272 120.400 0.043 0.000 2.706 119 K HA 0.388 4.708 4.320 0.001 0.000 0.203 119 K C -0.097 176.496 176.600 -0.012 0.000 1.102 119 K CA 0.075 56.391 56.287 0.049 0.000 1.058 119 K CB 1.036 33.569 32.500 0.055 0.000 0.779 119 K HN 0.201 nan 8.250 nan 0.000 0.483 120 I N 1.104 121.664 120.570 -0.017 0.000 2.741 120 I HA 0.309 4.479 4.170 0.001 0.000 0.288 120 I C -1.341 174.754 176.117 -0.036 0.000 1.482 120 I CA -0.664 60.592 61.300 -0.072 0.000 1.050 120 I CB 2.278 40.142 38.000 -0.226 0.000 1.388 120 I HN -0.061 nan 8.210 nan 0.000 0.428 121 I N 6.239 126.785 120.570 -0.040 0.000 2.517 121 I HA 0.279 4.450 4.170 0.001 0.000 0.280 121 I C -0.598 175.492 176.117 -0.046 0.000 1.061 121 I CA -0.616 60.670 61.300 -0.022 0.000 1.091 121 I CB 1.546 39.545 38.000 -0.001 0.000 1.205 121 I HN 0.234 nan 8.210 nan 0.000 0.459 122 L N 4.454 125.640 121.223 -0.062 0.000 2.472 122 L HA 0.319 4.659 4.340 0.001 0.000 0.260 122 L C 1.158 177.991 176.870 -0.062 0.000 1.209 122 L CA 0.592 55.377 54.840 -0.091 0.000 0.817 122 L CB 0.655 42.627 42.059 -0.146 0.000 1.106 122 L HN 0.799 nan 8.230 nan 0.000 0.479 123 E N 1.899 122.053 120.200 -0.077 0.000 2.968 123 E HA 0.317 4.667 4.350 0.001 0.000 0.202 123 E C -0.010 176.543 176.600 -0.079 0.000 0.979 123 E CA -0.224 56.123 56.400 -0.089 0.000 1.192 123 E CB 0.293 29.964 29.700 -0.049 0.000 1.059 123 E HN 0.626 nan 8.360 nan 0.000 0.470 124 K N -0.150 120.224 120.400 -0.043 0.000 2.469 124 K HA 0.374 4.695 4.320 0.001 0.000 0.254 124 K C -0.428 176.229 176.600 0.095 0.000 0.939 124 K CA -0.801 55.481 56.287 -0.009 0.000 0.812 124 K CB 2.269 34.745 32.500 -0.040 0.000 1.301 124 K HN -0.039 nan 8.250 nan 0.000 0.433 125 D N 0.826 121.286 120.400 0.099 0.000 2.137 125 D HA -0.001 4.640 4.640 0.001 0.000 0.202 125 D C 0.169 176.498 176.300 0.049 0.000 0.970 125 D CA 1.329 55.425 54.000 0.161 0.000 0.837 125 D CB 0.340 41.214 40.800 0.124 0.000 0.981 125 D HN 0.251 nan 8.370 nan 0.000 0.475 126 I N 1.019 121.604 120.570 0.025 0.000 2.339 126 I HA 0.128 4.298 4.170 0.001 0.000 0.290 126 I C -0.406 175.689 176.117 -0.038 0.000 0.994 126 I CA -0.438 60.863 61.300 0.002 0.000 1.191 126 I CB 1.960 39.982 38.000 0.036 0.000 1.343 126 I HN -0.357 nan 8.210 nan 0.000 0.458 127 V N 5.041 124.895 119.914 -0.101 0.000 2.525 127 V HA 0.350 4.470 4.120 0.001 0.000 0.299 127 V C 0.337 176.309 176.094 -0.204 0.000 1.034 127 V CA -0.850 61.340 62.300 -0.183 0.000 0.863 127 V CB 1.819 33.469 31.823 -0.288 0.000 0.999 127 V HN 0.804 nan 8.190 nan 0.000 0.423 128 T N 3.103 117.562 114.554 -0.158 0.000 2.908 128 T HA 0.037 4.387 4.350 0.001 0.000 0.325 128 T C 0.814 175.420 174.700 -0.158 0.000 1.092 128 T CA 0.740 62.789 62.100 -0.084 0.000 1.125 128 T CB 0.081 68.894 68.868 -0.090 0.000 1.016 128 T HN 0.412 nan 8.240 nan 0.000 0.550 129 F N 1.253 121.139 119.950 -0.107 0.000 2.367 129 F HA 0.112 4.639 4.527 0.001 0.000 0.298 129 F C 2.641 178.360 175.800 -0.134 0.000 1.094 129 F CA 0.919 58.871 58.000 -0.079 0.000 1.409 129 F CB -0.199 38.821 39.000 0.033 0.000 1.064 129 F HN 0.701 nan 8.300 nan 0.000 0.528 130 Q N 0.508 120.254 119.800 -0.091 0.000 2.014 130 Q HA -0.301 4.040 4.340 0.001 0.000 0.207 130 Q C 2.267 178.052 176.000 -0.357 0.000 0.993 130 Q CA 2.323 57.804 55.803 -0.537 0.000 0.850 130 Q CB -0.264 28.091 28.738 -0.639 0.000 0.916 130 Q HN 0.488 nan 8.270 nan 0.000 0.417 131 E N 0.034 119.956 120.200 -0.464 0.000 2.021 131 E HA -0.247 4.104 4.350 0.001 0.000 0.200 131 E C 2.013 178.394 176.600 -0.366 0.000 1.015 131 E CA 1.922 57.887 56.400 -0.725 0.000 0.824 131 E CB -0.305 28.629 29.700 -1.277 0.000 0.762 131 E HN 0.457 nan 8.360 nan 0.000 0.454 132 I N 1.171 121.504 120.570 -0.395 0.000 2.113 132 I HA -0.338 3.832 4.170 0.001 0.000 0.242 132 I C 2.469 178.469 176.117 -0.195 0.000 1.064 132 I CA 1.703 62.789 61.300 -0.356 0.000 1.320 132 I CB -0.843 36.874 38.000 -0.472 0.000 1.028 132 I HN 0.340 nan 8.210 nan 0.000 0.406 133 D N 1.089 121.452 120.400 -0.062 0.000 2.182 133 D HA -0.287 4.353 4.640 0.001 0.000 0.193 133 D C 2.030 178.365 176.300 0.058 0.000 0.999 133 D CA 1.705 55.750 54.000 0.075 0.000 0.850 133 D CB -0.423 40.527 40.800 0.250 0.000 0.994 133 D HN 0.204 nan 8.370 nan 0.000 0.450 134 F N 1.567 121.488 119.950 -0.048 0.000 2.037 134 F HA -0.286 4.241 4.527 0.001 0.000 0.296 134 F C 2.284 178.076 175.800 -0.012 0.000 1.132 134 F CA 2.304 60.313 58.000 0.015 0.000 1.211 134 F CB -0.641 38.400 39.000 0.068 0.000 0.951 134 F HN 0.007 nan 8.300 nan 0.000 0.503 135 K N -0.048 120.251 120.400 -0.167 0.000 2.293 135 K HA -0.220 4.100 4.320 0.001 0.000 0.204 135 K C 2.079 178.530 176.600 -0.248 0.000 1.045 135 K CA 1.864 57.992 56.287 -0.265 0.000 0.933 135 K CB -0.415 31.986 32.500 -0.166 0.000 0.736 135 K HN 0.448 nan 8.250 nan 0.000 0.463 136 I N -0.004 120.425 120.570 -0.235 0.000 2.385 136 I HA -0.165 4.006 4.170 0.001 0.000 0.244 136 I C 2.332 178.380 176.117 -0.114 0.000 1.089 136 I CA 0.567 61.743 61.300 -0.206 0.000 1.410 136 I CB -0.201 37.651 38.000 -0.245 0.000 1.117 136 I HN 0.071 nan 8.210 nan 0.000 0.429 137 R N 1.205 121.613 120.500 -0.153 0.000 2.136 137 R HA -0.288 4.052 4.340 0.001 0.000 0.242 137 R C 2.331 178.562 176.300 -0.114 0.000 1.131 137 R CA 2.237 58.255 56.100 -0.136 0.000 0.937 137 R CB -0.464 29.708 30.300 -0.213 0.000 0.863 137 R HN 0.240 nan 8.270 nan 0.000 0.435 138 K N -0.171 120.094 120.400 -0.225 0.000 2.001 138 K HA -0.274 4.047 4.320 0.001 0.000 0.214 138 K C 2.127 178.664 176.600 -0.105 0.000 1.050 138 K CA 2.012 58.179 56.287 -0.199 0.000 0.934 138 K CB -0.440 31.828 32.500 -0.386 0.000 0.718 138 K HN 0.181 nan 8.250 nan 0.000 0.443 139 Y N 1.411 121.603 120.300 -0.181 0.000 2.102 139 Y HA -0.300 4.251 4.550 0.001 0.000 0.280 139 Y C 1.816 177.689 175.900 -0.044 0.000 1.178 139 Y CA 2.006 60.042 58.100 -0.106 0.000 1.146 139 Y CB -0.166 38.233 38.460 -0.101 0.000 0.968 139 Y HN 0.091 nan 8.280 nan 0.000 0.504 140 L N -0.827 120.512 121.223 0.193 0.000 2.093 140 L HA -0.253 4.087 4.340 0.001 0.000 0.208 140 L C 2.387 179.266 176.870 0.015 0.000 1.085 140 L CA 1.425 56.362 54.840 0.162 0.000 0.755 140 L CB -0.486 41.577 42.059 0.007 0.000 0.904 140 L HN 0.402 nan 8.230 nan 0.000 0.435 141 M N -0.390 119.163 119.600 -0.079 0.000 2.101 141 M HA -0.199 4.281 4.480 0.001 0.000 0.259 141 M C 1.892 178.146 176.300 -0.076 0.000 1.083 141 M CA 1.667 56.921 55.300 -0.077 0.000 1.114 141 M CB -0.634 31.961 32.600 -0.009 0.000 1.281 141 M HN 0.069 nan 8.290 nan 0.000 0.422 142 D N 0.594 120.923 120.400 -0.118 0.000 2.268 142 D HA -0.233 4.407 4.640 0.001 0.000 0.189 142 D C 1.666 177.827 176.300 -0.231 0.000 1.010 142 D CA 1.494 55.393 54.000 -0.169 0.000 0.862 142 D CB -0.640 40.022 40.800 -0.229 0.000 0.943 142 D HN 0.330 nan 8.370 nan 0.000 0.451 143 N N -1.311 117.178 118.700 -0.352 0.000 2.368 143 N HA -0.060 4.681 4.740 0.001 0.000 0.176 143 N C 0.803 175.997 175.510 -0.527 0.000 1.021 143 N CA 0.568 53.319 53.050 -0.498 0.000 0.888 143 N CB 0.275 38.297 38.487 -0.774 0.000 0.995 143 N HN 0.280 nan 8.380 nan 0.000 0.437 144 Y N 0.418 120.686 120.300 -0.054 0.000 2.500 144 Y HA 0.288 4.838 4.550 0.001 0.000 0.246 144 Y C -0.281 175.679 175.900 0.101 0.000 1.146 144 Y CA -0.491 57.642 58.100 0.055 0.000 1.230 144 Y CB 0.462 38.973 38.460 0.086 0.000 1.214 144 Y HN -0.234 nan 8.280 nan 0.000 0.526 145 K N 1.334 121.800 120.400 0.110 0.000 5.587 145 K HA -0.224 4.096 4.320 0.001 0.000 0.436 145 K C 0.503 177.205 176.600 0.170 0.000 1.020 145 K CA 0.976 57.317 56.287 0.091 0.000 1.212 145 K CB -1.394 31.148 32.500 0.070 0.000 1.905 145 K HN 0.675 nan 8.250 nan 0.000 0.351 146 I N -2.694 117.909 120.570 0.055 0.000 3.194 146 I HA 0.005 4.176 4.170 0.001 0.000 0.271 146 I C 0.929 177.122 176.117 0.127 0.000 1.150 146 I CA -0.072 61.306 61.300 0.131 0.000 1.440 146 I CB 0.071 37.975 38.000 -0.160 0.000 1.276 146 I HN 0.261 nan 8.210 nan 0.000 0.457 147 Y N 2.460 122.868 120.300 0.180 0.000 2.473 147 Y HA 0.274 4.824 4.550 0.001 0.000 0.329 147 Y C 0.146 176.146 175.900 0.167 0.000 1.207 147 Y CA -0.787 57.415 58.100 0.170 0.000 1.266 147 Y CB -1.316 37.206 38.460 0.103 0.000 1.091 147 Y HN 0.185 nan 8.280 nan 0.000 0.501 148 D N -0.589 119.962 120.400 0.251 0.000 2.210 148 D HA 0.398 5.039 4.640 0.001 0.000 0.249 148 D C 1.215 177.606 176.300 0.151 0.000 1.062 148 D CA 0.224 54.329 54.000 0.175 0.000 0.891 148 D CB 1.764 42.637 40.800 0.122 0.000 1.186 148 D HN 0.188 nan 8.370 nan 0.000 0.432 149 A N 2.595 125.488 122.820 0.122 0.000 1.915 149 A HA -0.162 4.158 4.320 0.001 0.000 0.220 149 A C 1.174 178.801 177.584 0.072 0.000 1.198 149 A CA 2.079 54.173 52.037 0.095 0.000 0.647 149 A CB -1.258 17.785 19.000 0.073 0.000 0.825 149 A HN 0.644 nan 8.150 nan 0.000 0.456 150 T N -1.941 112.648 114.554 0.057 0.000 2.814 150 T HA 0.501 4.851 4.350 0.001 0.000 0.297 150 T C -0.294 174.418 174.700 0.021 0.000 0.956 150 T CA 0.380 62.496 62.100 0.027 0.000 1.123 150 T CB 1.003 69.883 68.868 0.019 0.000 0.902 150 T HN 1.249 nan 8.240 nan 0.000 0.528 151 S N 3.469 119.150 115.700 -0.032 0.000 2.804 151 S HA 0.310 4.781 4.470 0.001 0.000 0.296 151 S C -2.972 171.499 174.600 -0.215 0.000 0.865 151 S CA -0.880 57.251 58.200 -0.115 0.000 0.809 151 S CB 1.220 64.448 63.200 0.046 0.000 1.011 151 S HN 0.705 nan 8.310 nan 0.000 0.495 152 P HA 0.352 nan 4.420 nan 0.000 0.248 152 P C -1.225 175.853 177.300 -0.369 0.000 1.708 152 P CA -0.133 62.731 63.100 -0.395 0.000 1.062 152 P CB -0.586 30.882 31.700 -0.387 0.000 1.562 153 Y N -0.722 119.568 120.300 -0.016 0.000 2.388 153 Y HA 0.169 4.719 4.550 0.001 0.000 0.328 153 Y C 1.423 177.085 175.900 -0.396 0.000 0.963 153 Y CA -1.276 56.746 58.100 -0.130 0.000 1.240 153 Y CB 1.500 39.982 38.460 0.037 0.000 1.118 153 Y HN -0.264 nan 8.280 nan 0.000 0.484 154 V N 1.931 121.696 119.914 -0.247 0.000 2.273 154 V HA 0.025 4.146 4.120 0.001 0.000 0.242 154 V C 0.686 176.360 176.094 -0.700 0.000 1.035 154 V CA 1.645 63.744 62.300 -0.335 0.000 1.013 154 V CB 0.352 32.086 31.823 -0.149 0.000 0.652 154 V HN 0.662 nan 8.190 nan 0.000 0.452 155 S N -1.848 113.508 115.700 -0.572 0.000 2.810 155 S HA 0.874 5.344 4.470 0.001 0.000 0.315 155 S C -0.228 174.274 174.600 -0.164 0.000 1.138 155 S CA -0.052 57.896 58.200 -0.421 0.000 0.889 155 S CB 1.711 64.867 63.200 -0.075 0.000 1.236 155 S HN 1.100 nan 8.310 nan 0.000 0.548 156 G N 0.541 109.531 108.800 0.317 0.000 2.368 156 G HA2 0.502 4.463 3.960 0.001 0.000 0.301 156 G HA3 0.502 4.463 3.960 0.001 0.000 0.301 156 G C -1.938 173.190 174.900 0.379 0.000 1.640 156 G CA -0.974 44.361 45.100 0.391 0.000 0.941 156 G HN 0.779 nan 8.290 nan 0.000 0.695 157 R N -0.480 120.183 120.500 0.273 0.000 2.781 157 R HA 0.847 5.187 4.340 0.001 0.000 0.269 157 R C -1.004 175.433 176.300 0.229 0.000 1.025 157 R CA -1.069 55.164 56.100 0.222 0.000 0.914 157 R CB 0.891 31.303 30.300 0.186 0.000 1.236 157 R HN 0.577 nan 8.270 nan 0.000 0.465 158 I N 0.322 121.010 120.570 0.197 0.000 2.493 158 I HA 0.410 4.580 4.170 0.001 0.000 0.298 158 I C -0.478 175.781 176.117 0.237 0.000 0.998 158 I CA -0.808 60.615 61.300 0.205 0.000 1.137 158 I CB 2.134 40.225 38.000 0.151 0.000 1.310 158 I HN 0.589 nan 8.210 nan 0.000 0.445 159 E N 5.766 126.124 120.200 0.263 0.000 2.255 159 E HA 0.368 4.719 4.350 0.001 0.000 0.245 159 E C -0.856 175.843 176.600 0.165 0.000 0.909 159 E CA -0.620 55.933 56.400 0.255 0.000 0.747 159 E CB 1.344 31.260 29.700 0.360 0.000 1.215 159 E HN 0.336 nan 8.360 nan 0.000 0.424 160 I N 2.224 122.908 120.570 0.190 0.000 2.496 160 I HA 0.244 4.415 4.170 0.001 0.000 0.285 160 I C 0.929 177.014 176.117 -0.053 0.000 1.080 160 I CA 0.060 61.451 61.300 0.152 0.000 1.404 160 I CB 0.802 39.014 38.000 0.353 0.000 1.403 160 I HN 0.447 nan 8.210 nan 0.000 0.539 161 G N 4.164 112.735 108.800 -0.382 0.000 2.513 161 G HA2 0.588 4.548 3.960 0.001 0.000 0.317 161 G HA3 0.588 4.548 3.960 0.001 0.000 0.317 161 G C -0.152 174.518 174.900 -0.383 0.000 1.277 161 G CA -0.325 44.464 45.100 -0.519 0.000 0.955 161 G HN 0.688 nan 8.290 nan 0.000 0.484 162 T N -0.838 113.603 114.554 -0.189 0.000 2.910 162 T HA 0.410 4.760 4.350 0.001 0.000 0.279 162 T C 0.905 175.559 174.700 -0.077 0.000 0.989 162 T CA -0.719 61.326 62.100 -0.092 0.000 0.968 162 T CB 1.655 70.531 68.868 0.014 0.000 1.135 162 T HN 0.160 nan 8.240 nan 0.000 0.562 163 K N 0.308 120.687 120.400 -0.034 0.000 2.525 163 K HA 0.086 4.406 4.320 0.001 0.000 0.192 163 K C -0.307 176.292 176.600 -0.001 0.000 1.029 163 K CA 0.420 56.695 56.287 -0.019 0.000 1.029 163 K CB -0.333 32.162 32.500 -0.009 0.000 0.814 163 K HN 0.601 nan 8.250 nan 0.000 0.503 164 D N 0.326 120.730 120.400 0.007 0.000 3.123 164 D HA 0.146 4.787 4.640 0.001 0.000 0.305 164 D C 0.019 176.338 176.300 0.032 0.000 1.373 164 D CA -0.225 53.788 54.000 0.021 0.000 0.889 164 D CB 0.288 41.106 40.800 0.029 0.000 1.070 164 D HN 0.055 nan 8.370 nan 0.000 0.494 165 G N 1.480 110.299 108.800 0.032 0.000 2.072 165 G HA2 0.035 3.996 3.960 0.001 0.000 0.242 165 G HA3 0.035 3.996 3.960 0.001 0.000 0.242 165 G C 0.244 175.208 174.900 0.108 0.000 0.694 165 G CA 0.878 46.020 45.100 0.070 0.000 1.084 165 G HN 0.643 nan 8.290 nan 0.000 0.350 166 K N 1.929 122.392 120.400 0.105 0.000 2.767 166 K HA 0.502 4.822 4.320 0.001 0.000 0.286 166 K C -0.230 176.464 176.600 0.156 0.000 1.177 166 K CA -0.655 55.724 56.287 0.154 0.000 1.078 166 K CB 0.124 32.679 32.500 0.092 0.000 1.358 166 K HN 0.677 nan 8.250 nan 0.000 0.531 167 H N 1.400 120.488 119.070 0.030 0.000 3.017 167 H HA 0.213 4.770 4.556 0.001 0.000 0.276 167 H C 0.251 175.617 175.328 0.064 0.000 1.062 167 H CA 0.016 56.088 56.048 0.041 0.000 1.486 167 H CB 0.689 30.479 29.762 0.047 0.000 1.507 167 H HN 0.616 nan 8.280 nan 0.000 0.508 168 E N 2.220 122.535 120.200 0.191 0.000 2.343 168 E HA 0.294 4.644 4.350 0.001 0.000 0.269 168 E C 0.194 176.896 176.600 0.169 0.000 1.047 168 E CA -0.376 56.117 56.400 0.155 0.000 0.874 168 E CB 0.868 30.680 29.700 0.185 0.000 1.033 168 E HN 0.790 nan 8.360 nan 0.000 0.409 169 Q N 2.170 122.038 119.800 0.114 0.000 2.215 169 Q HA 0.701 5.042 4.340 0.001 0.000 0.256 169 Q C -0.271 175.801 176.000 0.120 0.000 0.972 169 Q CA -0.456 55.420 55.803 0.123 0.000 0.889 169 Q CB 1.184 29.973 28.738 0.085 0.000 1.281 169 Q HN 0.564 nan 8.270 nan 0.000 0.456 170 I N 1.647 122.302 120.570 0.142 0.000 2.586 170 I HA 0.225 4.395 4.170 0.001 0.000 0.288 170 I C -1.335 174.862 176.117 0.134 0.000 1.147 170 I CA -1.042 60.343 61.300 0.142 0.000 1.047 170 I CB 2.556 40.668 38.000 0.187 0.000 1.244 170 I HN 0.752 nan 8.210 nan 0.000 0.429 171 D N 7.909 128.379 120.400 0.116 0.000 2.336 171 D HA 0.202 4.842 4.640 0.001 0.000 0.249 171 D C 1.044 177.418 176.300 0.124 0.000 1.213 171 D CA -0.286 53.791 54.000 0.129 0.000 0.870 171 D CB 2.101 42.969 40.800 0.113 0.000 1.076 171 D HN 0.459 nan 8.370 nan 0.000 0.483 172 L N 0.673 121.982 121.223 0.143 0.000 2.072 172 L HA -0.065 4.275 4.340 0.001 0.000 0.205 172 L C 0.993 177.829 176.870 -0.057 0.000 1.079 172 L CA 1.005 55.865 54.840 0.033 0.000 0.752 172 L CB -0.114 41.946 42.059 0.001 0.000 0.906 172 L HN 0.254 nan 8.230 nan 0.000 0.436 173 F N -0.081 119.987 119.950 0.197 0.000 2.753 173 F HA 0.222 4.750 4.527 0.001 0.000 0.314 173 F C -0.096 175.780 175.800 0.126 0.000 1.215 173 F CA -0.790 57.330 58.000 0.199 0.000 1.243 173 F CB -0.012 39.102 39.000 0.190 0.000 1.400 173 F HN -0.089 nan 8.300 nan 0.000 0.548 174 D N 0.337 120.849 120.400 0.186 0.000 2.757 174 D HA 0.384 5.025 4.640 0.001 0.000 0.249 174 D C -1.006 175.349 176.300 0.092 0.000 1.168 174 D CA -0.367 53.714 54.000 0.136 0.000 0.870 174 D CB 1.823 42.688 40.800 0.108 0.000 1.411 174 D HN -0.028 nan 8.370 nan 0.000 0.525 175 S N 4.676 120.422 115.700 0.077 0.000 2.746 175 S HA 0.530 5.000 4.470 0.001 0.000 0.273 175 S C -2.633 171.985 174.600 0.029 0.000 1.172 175 S CA -1.128 57.099 58.200 0.045 0.000 1.116 175 S CB 0.971 64.197 63.200 0.043 0.000 1.057 175 S HN 0.376 nan 8.310 nan 0.000 0.483 176 P HA 0.159 nan 4.420 nan 0.000 0.288 176 P C 0.922 178.221 177.300 -0.001 0.000 1.291 176 P CA -0.308 62.795 63.100 0.004 0.000 0.766 176 P CB 0.359 32.054 31.700 -0.008 0.000 1.242 177 N N 0.326 119.024 118.700 -0.004 0.000 0.963 177 N HA -0.285 4.455 4.740 0.001 0.000 0.154 177 N C 1.534 177.039 175.510 -0.008 0.000 0.287 177 N CA 1.911 54.958 53.050 -0.006 0.000 0.877 177 N CB -1.249 37.233 38.487 -0.008 0.000 1.599 177 N HN 0.599 nan 8.380 nan 0.000 1.072 178 E N 0.218 120.411 120.200 -0.013 0.000 2.005 178 E HA -0.125 4.226 4.350 0.001 0.000 0.198 178 E C 0.835 177.420 176.600 -0.025 0.000 1.010 178 E CA 1.921 58.310 56.400 -0.018 0.000 0.825 178 E CB -0.320 29.369 29.700 -0.019 0.000 0.769 178 E HN 0.746 nan 8.360 nan 0.000 0.456 179 G N 0.182 108.962 108.800 -0.033 0.000 2.174 179 G HA2 -0.167 3.794 3.960 0.001 0.000 0.140 179 G HA3 -0.167 3.794 3.960 0.001 0.000 0.140 179 G C 0.279 175.137 174.900 -0.070 0.000 1.031 179 G CA 0.291 45.364 45.100 -0.045 0.000 0.728 179 G HN 0.560 nan 8.290 nan 0.000 0.496 180 T N -2.439 112.076 114.554 -0.066 0.000 2.814 180 T HA 0.543 4.894 4.350 0.001 0.000 0.284 180 T C 1.423 176.057 174.700 -0.110 0.000 0.998 180 T CA 0.231 62.288 62.100 -0.071 0.000 0.935 180 T CB 1.365 70.215 68.868 -0.030 0.000 1.167 180 T HN 0.108 nan 8.240 nan 0.000 0.545 181 R N -0.317 120.118 120.500 -0.107 0.000 2.120 181 R HA -0.050 4.291 4.340 0.001 0.000 0.234 181 R C 2.843 179.037 176.300 -0.177 0.000 1.123 181 R CA 1.334 57.224 56.100 -0.349 0.000 0.975 181 R CB -0.591 29.578 30.300 -0.218 0.000 0.866 181 R HN 0.730 nan 8.270 nan 0.000 0.446 182 S N 0.468 116.196 115.700 0.047 0.000 2.387 182 S HA -0.119 4.351 4.470 0.001 0.000 0.226 182 S C 1.267 175.936 174.600 0.115 0.000 1.026 182 S CA 1.245 59.514 58.200 0.114 0.000 0.972 182 S CB -0.089 63.093 63.200 -0.029 0.000 0.814 182 S HN 0.264 nan 8.310 nan 0.000 0.477 183 D N 0.532 120.939 120.400 0.012 0.000 2.263 183 D HA -0.026 4.614 4.640 0.001 0.000 0.208 183 D C 1.413 177.699 176.300 -0.023 0.000 0.971 183 D CA 0.991 54.984 54.000 -0.012 0.000 0.867 183 D CB -0.019 40.764 40.800 -0.029 0.000 0.929 183 D HN 0.456 nan 8.370 nan 0.000 0.492 184 I N -0.694 119.854 120.570 -0.037 0.000 3.300 184 I HA -0.049 4.121 4.170 0.001 0.000 0.279 184 I C 1.485 177.664 176.117 0.105 0.000 1.172 184 I CA 0.185 61.474 61.300 -0.018 0.000 1.431 184 I CB -0.137 37.823 38.000 -0.066 0.000 1.240 184 I HN -0.196 nan 8.210 nan 0.000 0.453 185 F N 1.586 121.588 119.950 0.086 0.000 2.641 185 F HA 0.075 4.603 4.527 0.001 0.000 0.298 185 F C 2.395 178.301 175.800 0.177 0.000 1.146 185 F CA 0.362 58.506 58.000 0.241 0.000 1.464 185 F CB -1.501 37.829 39.000 0.550 0.000 1.101 185 F HN 0.049 nan 8.300 nan 0.000 0.585 186 A N 0.898 123.696 122.820 -0.036 0.000 1.972 186 A HA -0.213 4.107 4.320 0.001 0.000 0.219 186 A C 2.257 179.604 177.584 -0.396 0.000 1.169 186 A CA 1.441 53.051 52.037 -0.712 0.000 0.635 186 A CB -0.740 17.983 19.000 -0.462 0.000 0.810 186 A HN 0.469 nan 8.150 nan 0.000 0.446 187 K N -1.606 118.615 120.400 -0.298 0.000 2.585 187 K HA -0.133 4.187 4.320 0.001 0.000 0.194 187 K C 0.214 176.691 176.600 -0.205 0.000 1.037 187 K CA 1.274 57.396 56.287 -0.275 0.000 0.964 187 K CB -0.365 31.950 32.500 -0.309 0.000 0.787 187 K HN 0.510 nan 8.250 nan 0.000 0.488 188 Y N -0.030 120.292 120.300 0.036 0.000 2.531 188 Y HA 0.260 4.810 4.550 0.001 0.000 0.249 188 Y C 2.172 178.117 175.900 0.075 0.000 1.168 188 Y CA 0.090 58.239 58.100 0.082 0.000 1.226 188 Y CB 0.276 38.817 38.460 0.135 0.000 1.177 188 Y HN 0.205 nan 8.280 nan 0.000 0.527 189 K N 0.474 120.911 120.400 0.061 0.000 2.365 189 K HA -0.098 4.223 4.320 0.001 0.000 0.199 189 K C 1.183 177.831 176.600 0.080 0.000 1.045 189 K CA 1.655 57.968 56.287 0.043 0.000 0.962 189 K CB -1.019 31.373 32.500 -0.179 0.000 0.759 189 K HN 0.567 nan 8.250 nan 0.000 0.469 190 D N -0.867 119.570 120.400 0.063 0.000 2.363 190 D HA -0.116 4.524 4.640 0.001 0.000 0.220 190 D C 0.440 176.790 176.300 0.083 0.000 0.994 190 D CA 0.299 54.330 54.000 0.052 0.000 0.890 190 D CB -0.717 40.090 40.800 0.013 0.000 0.906 190 D HN 0.582 nan 8.370 nan 0.000 0.530 191 N N 0.374 119.152 118.700 0.131 0.000 2.721 191 N HA -0.251 4.489 4.740 0.001 0.000 0.249 191 N C -0.966 174.623 175.510 0.132 0.000 1.072 191 N CA 0.077 53.216 53.050 0.148 0.000 0.710 191 N CB -0.581 38.000 38.487 0.157 0.000 0.993 191 N HN 0.509 nan 8.380 nan 0.000 0.547 192 R N 0.637 121.209 120.500 0.119 0.000 2.343 192 R HA 0.303 4.643 4.340 0.001 0.000 0.326 192 R C 0.493 176.977 176.300 0.307 0.000 1.055 192 R CA -0.003 56.156 56.100 0.099 0.000 0.961 192 R CB 0.157 30.386 30.300 -0.118 0.000 0.978 192 R HN 0.198 nan 8.270 nan 0.000 0.443 193 I N 2.819 123.549 120.570 0.266 0.000 3.514 193 I HA 0.569 4.739 4.170 0.001 0.000 0.300 193 I C 0.389 176.698 176.117 0.320 0.000 1.194 193 I CA -1.592 59.866 61.300 0.263 0.000 0.968 193 I CB 1.008 39.089 38.000 0.136 0.000 1.418 193 I HN 0.650 nan 8.210 nan 0.000 0.614 194 I N 1.213 121.849 120.570 0.110 0.000 2.753 194 I HA 0.249 4.419 4.170 0.001 0.000 0.291 194 I C -1.502 174.600 176.117 -0.024 0.000 1.425 194 I CA -0.287 61.051 61.300 0.063 0.000 1.039 194 I CB 2.133 40.087 38.000 -0.076 0.000 1.349 194 I HN 0.690 nan 8.210 nan 0.000 0.430 195 N N 6.188 124.900 118.700 0.019 0.000 2.518 195 N HA 0.306 5.047 4.740 0.001 0.000 0.283 195 N C 0.797 176.299 175.510 -0.013 0.000 1.119 195 N CA -0.590 52.460 53.050 0.000 0.000 0.983 195 N CB 1.055 39.556 38.487 0.023 0.000 1.139 195 N HN 0.574 nan 8.380 nan 0.000 0.465 196 M N 2.024 121.584 119.600 -0.067 0.000 2.099 196 M HA -0.077 4.404 4.480 0.001 0.000 0.262 196 M C 1.290 177.566 176.300 -0.040 0.000 1.067 196 M CA 1.639 56.869 55.300 -0.118 0.000 1.124 196 M CB -0.982 31.385 32.600 -0.388 0.000 1.353 196 M HN 0.537 nan 8.290 nan 0.000 0.410 197 K N 0.352 120.723 120.400 -0.048 0.000 2.589 197 K HA -0.161 4.160 4.320 0.001 0.000 0.195 197 K C 1.211 177.818 176.600 0.011 0.000 1.042 197 K CA 0.861 57.138 56.287 -0.017 0.000 0.940 197 K CB -0.413 32.085 32.500 -0.003 0.000 0.776 197 K HN 0.260 nan 8.250 nan 0.000 0.487 198 N N -0.783 117.939 118.700 0.037 0.000 2.159 198 N HA 0.030 4.771 4.740 0.001 0.000 0.217 198 N C -1.065 174.491 175.510 0.077 0.000 1.223 198 N CA -0.401 52.676 53.050 0.046 0.000 0.896 198 N CB 0.339 38.857 38.487 0.051 0.000 1.064 198 N HN 0.003 nan 8.380 nan 0.000 0.518 199 F N 0.295 120.202 119.950 -0.071 0.000 2.408 199 F HA 0.479 5.007 4.527 0.001 0.000 0.344 199 F C 1.201 176.974 175.800 -0.044 0.000 1.112 199 F CA -0.334 57.619 58.000 -0.079 0.000 1.096 199 F CB 1.723 40.647 39.000 -0.126 0.000 1.129 199 F HN -0.117 nan 8.300 nan 0.000 0.486 200 S N 3.818 119.144 115.700 -0.623 0.000 2.524 200 S HA 0.226 4.696 4.470 0.001 0.000 0.222 200 S C -0.597 173.806 174.600 -0.328 0.000 1.040 200 S CA 0.448 58.452 58.200 -0.327 0.000 0.915 200 S CB -0.293 62.855 63.200 -0.087 0.000 0.831 200 S HN 0.916 nan 8.310 nan 0.000 0.492 201 H N -0.816 117.602 119.070 -1.086 0.000 2.880 201 H HA 0.180 4.736 4.556 0.001 0.000 0.246 201 H C -1.702 173.381 175.328 -0.409 0.000 1.405 201 H CA -0.749 54.905 56.048 -0.656 0.000 1.161 201 H CB -0.638 28.877 29.762 -0.411 0.000 1.777 201 H HN 0.172 nan 8.280 nan 0.000 0.423 202 F N 0.425 120.247 119.950 -0.214 0.000 2.556 202 F HA 0.671 5.198 4.527 0.001 0.000 0.314 202 F C -1.409 174.346 175.800 -0.076 0.000 1.106 202 F CA -0.891 57.018 58.000 -0.152 0.000 0.911 202 F CB 1.971 40.990 39.000 0.032 0.000 1.190 202 F HN 0.260 nan 8.300 nan 0.000 0.448 203 D N 5.479 125.886 120.400 0.012 0.000 2.425 203 D HA 0.370 5.011 4.640 0.001 0.000 0.240 203 D C -0.119 176.177 176.300 -0.007 0.000 1.080 203 D CA -0.092 53.884 54.000 -0.040 0.000 0.836 203 D CB 2.304 43.211 40.800 0.178 0.000 1.125 203 D HN 0.782 nan 8.370 nan 0.000 0.525 204 I N -0.990 119.488 120.570 -0.153 0.000 2.437 204 I HA 0.552 4.723 4.170 0.001 0.000 0.298 204 I C -1.180 174.809 176.117 -0.214 0.000 0.984 204 I CA -0.746 60.519 61.300 -0.059 0.000 1.214 204 I CB 1.075 39.060 38.000 -0.025 0.000 1.365 204 I HN 0.070 nan 8.210 nan 0.000 0.469 205 Y N 5.562 125.938 120.300 0.128 0.000 2.361 205 Y HA 0.583 5.134 4.550 0.001 0.000 0.337 205 Y C -0.559 175.371 175.900 0.051 0.000 0.965 205 Y CA -0.647 57.543 58.100 0.150 0.000 1.091 205 Y CB 2.169 40.728 38.460 0.165 0.000 1.182 205 Y HN 0.464 nan 8.280 nan 0.000 0.450 206 L N 3.960 125.255 121.223 0.119 0.000 2.318 206 L HA 0.776 5.116 4.340 0.001 0.000 0.277 206 L C -0.103 176.795 176.870 0.046 0.000 1.008 206 L CA -0.096 54.718 54.840 -0.044 0.000 0.846 206 L CB 0.934 42.755 42.059 -0.397 0.000 1.220 206 L HN 0.878 nan 8.230 nan 0.000 0.423 207 E N 0.000 120.239 120.200 0.065 0.000 2.725 207 E HA 0.000 4.350 4.350 0.001 0.000 0.291 207 E CA 0.000 56.438 56.400 0.063 0.000 0.976 207 E CB 0.000 29.736 29.700 0.059 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440