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 3frm_1_F DATA FIRST_RESID 0 DATA SEQUENCE AXSKITFKDI YIDGNKITED SRKAIYLLPP QPLKYASNTW IYKTXPTXNQ DATA SEQUENCE WLKDIEVQKK XHLNQSSYHL SFSFPANEKI DEVLLEKIRE LGFQIGVLEL DATA SEQUENCE YVIEAKALKE LSRKRDVDIQ LVSSNNINDY LHVYDAFARP FGDSYANXVK DATA SEQUENCE QHIYSSYNLD DIERLVAYVN HQPVGIVDII XTDKTIEIDG FGVLEEFQHQ DATA SEQUENCE GIGSEIQAYV GRXANERPVI LVADGKDTAK DXYLRQGYVY QGFKYHILKE DATA SEQUENCE NI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 0 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 3 K N 1.316 121.702 120.400 -0.024 0.000 2.633 3 K HA 0.240 4.560 4.320 -0.000 0.000 0.193 3 K C -0.620 175.963 176.600 -0.029 0.000 1.033 3 K CA 0.487 56.761 56.287 -0.021 0.000 0.980 3 K CB -0.333 32.158 32.500 -0.015 0.000 0.800 3 K HN 0.510 nan 8.250 nan 0.000 0.493 4 I N 0.674 121.215 120.570 -0.047 0.000 2.355 4 I HA 0.096 4.266 4.170 -0.000 0.000 0.288 4 I C 0.322 176.377 176.117 -0.103 0.000 0.999 4 I CA -0.508 60.752 61.300 -0.066 0.000 1.163 4 I CB 1.798 39.753 38.000 -0.075 0.000 1.316 4 I HN -0.005 nan 8.210 nan 0.000 0.454 5 T N 1.199 115.698 114.554 -0.092 0.000 2.693 5 T HA 0.441 4.791 4.350 -0.000 0.000 0.278 5 T C 0.711 175.339 174.700 -0.120 0.000 0.994 5 T CA -0.424 61.614 62.100 -0.103 0.000 1.033 5 T CB 0.660 69.532 68.868 0.006 0.000 1.342 5 T HN 0.239 nan 8.240 nan 0.000 0.538 6 F N 0.657 120.579 119.950 -0.047 0.000 2.408 6 F HA 0.180 4.707 4.527 -0.000 0.000 0.300 6 F C 2.483 178.273 175.800 -0.016 0.000 1.090 6 F CA 0.811 58.790 58.000 -0.034 0.000 1.427 6 F CB -0.340 38.641 39.000 -0.033 0.000 1.070 6 F HN 0.473 nan 8.300 nan 0.000 0.549 7 K N -0.007 120.482 120.400 0.149 0.000 2.283 7 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 7 K C 1.166 177.808 176.600 0.071 0.000 1.048 7 K CA 1.171 57.520 56.287 0.102 0.000 0.948 7 K CB -0.103 32.443 32.500 0.077 0.000 0.742 7 K HN 0.173 nan 8.250 nan 0.000 0.458 8 D N 0.691 121.118 120.400 0.045 0.000 2.355 8 D HA -0.016 4.624 4.640 -0.000 0.000 0.218 8 D C 0.517 176.843 176.300 0.045 0.000 1.004 8 D CA 0.298 54.317 54.000 0.033 0.000 0.880 8 D CB -0.063 40.737 40.800 -0.000 0.000 0.911 8 D HN 0.283 nan 8.370 nan 0.000 0.528 9 I N -1.462 119.138 120.570 0.051 0.000 2.396 9 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 9 I C -0.082 176.097 176.117 0.103 0.000 0.999 9 I CA -1.046 60.298 61.300 0.073 0.000 1.310 9 I CB 0.698 38.733 38.000 0.058 0.000 1.404 9 I HN -0.247 nan 8.210 nan 0.000 0.496 10 Y N 7.010 127.312 120.300 0.002 0.000 2.620 10 Y HA 0.379 4.929 4.550 -0.000 0.000 0.330 10 Y C -0.531 175.348 175.900 -0.036 0.000 1.186 10 Y CA -0.062 58.034 58.100 -0.005 0.000 1.467 10 Y CB 0.527 38.994 38.460 0.012 0.000 1.262 10 Y HN 0.739 nan 8.280 nan 0.000 0.550 11 I N 6.865 127.015 120.570 -0.700 0.000 2.478 11 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 11 I C -0.508 175.100 176.117 -0.848 0.000 1.042 11 I CA -0.539 60.316 61.300 -0.743 0.000 1.067 11 I CB 1.211 38.825 38.000 -0.642 0.000 1.233 11 I HN 0.792 nan 8.210 nan 0.000 0.431 12 D N 5.021 124.987 120.400 -0.725 0.000 2.340 12 D HA 0.167 4.806 4.640 -0.000 0.000 0.217 12 D C 0.721 176.945 176.300 -0.127 0.000 1.081 12 D CA -0.120 53.647 54.000 -0.388 0.000 0.842 12 D CB 0.225 40.951 40.800 -0.124 0.000 0.934 12 D HN 0.481 nan 8.370 nan 0.000 0.511 13 G N 0.001 108.735 108.800 -0.111 0.000 2.634 13 G HA2 0.121 4.081 3.960 -0.000 0.000 0.255 13 G HA3 0.121 4.081 3.960 -0.000 0.000 0.255 13 G C 0.172 175.174 174.900 0.171 0.000 1.205 13 G CA -0.692 44.442 45.100 0.057 0.000 0.884 13 G HN 0.106 nan 8.290 nan 0.000 0.549 14 N N 0.278 119.059 118.700 0.134 0.000 2.488 14 N HA 0.081 4.821 4.740 -0.000 0.000 0.274 14 N C -0.124 175.381 175.510 -0.008 0.000 1.111 14 N CA -0.065 53.027 53.050 0.069 0.000 0.974 14 N CB 1.804 40.294 38.487 0.005 0.000 1.089 14 N HN 0.419 nan 8.380 nan 0.000 0.465 15 K N 3.741 124.051 120.400 -0.149 0.000 2.315 15 K HA 0.110 4.430 4.320 -0.000 0.000 0.291 15 K C 0.925 177.309 176.600 -0.361 0.000 1.074 15 K CA -0.317 55.621 56.287 -0.582 0.000 0.936 15 K CB 0.278 32.509 32.500 -0.448 0.000 1.049 15 K HN 0.444 nan 8.250 nan 0.000 0.471 16 I N 2.011 122.362 120.570 -0.366 0.000 2.585 16 I HA -0.022 4.148 4.170 -0.000 0.000 0.254 16 I C 1.180 177.158 176.117 -0.232 0.000 1.129 16 I CA 0.745 61.910 61.300 -0.226 0.000 1.455 16 I CB -0.317 37.576 38.000 -0.178 0.000 1.111 16 I HN 0.625 nan 8.210 nan 0.000 0.433 17 T N 0.183 114.548 114.554 -0.315 0.000 2.786 17 T HA 0.462 4.812 4.350 -0.000 0.000 0.316 17 T C -1.851 172.657 174.700 -0.321 0.000 1.503 17 T CA -0.543 61.392 62.100 -0.274 0.000 1.019 17 T CB 2.348 71.075 68.868 -0.236 0.000 1.415 17 T HN 0.321 nan 8.240 nan 0.000 0.496 18 E N 2.069 122.127 120.200 -0.238 0.000 2.481 18 E HA 0.494 4.844 4.350 -0.000 0.000 0.301 18 E C -2.030 174.490 176.600 -0.133 0.000 0.948 18 E CA -0.607 55.671 56.400 -0.203 0.000 0.804 18 E CB 1.127 30.718 29.700 -0.183 0.000 1.265 18 E HN 0.747 nan 8.360 nan 0.000 0.406 19 D N 1.379 121.713 120.400 -0.110 0.000 2.812 19 D HA 0.229 4.869 4.640 -0.000 0.000 0.318 19 D C 0.663 176.944 176.300 -0.033 0.000 1.234 19 D CA -0.056 53.907 54.000 -0.062 0.000 0.989 19 D CB 0.430 41.197 40.800 -0.054 0.000 1.442 19 D HN 0.282 nan 8.370 nan 0.000 0.537 20 S N -0.995 114.701 115.700 -0.007 0.000 2.442 20 S HA -0.144 4.326 4.470 -0.000 0.000 0.236 20 S C 1.448 176.074 174.600 0.044 0.000 1.007 20 S CA 0.601 58.811 58.200 0.016 0.000 0.965 20 S CB -0.407 62.804 63.200 0.019 0.000 0.773 20 S HN 0.427 nan 8.310 nan 0.000 0.504 21 R N 1.677 122.211 120.500 0.057 0.000 2.075 21 R HA 0.168 4.508 4.340 -0.000 0.000 0.226 21 R C 0.692 177.094 176.300 0.171 0.000 1.114 21 R CA 1.192 57.372 56.100 0.133 0.000 0.972 21 R CB -0.091 30.314 30.300 0.176 0.000 0.869 21 R HN 0.644 nan 8.270 nan 0.000 0.437 22 K N -0.988 119.435 120.400 0.039 0.000 2.642 22 K HA 0.485 4.805 4.320 -0.000 0.000 0.290 22 K C -2.067 174.405 176.600 -0.212 0.000 1.006 22 K CA -0.714 55.530 56.287 -0.072 0.000 0.869 22 K CB 1.588 33.984 32.500 -0.174 0.000 1.499 22 K HN -0.035 nan 8.250 nan 0.000 0.403 23 A N 1.951 124.617 122.820 -0.257 0.000 2.365 23 A HA 0.727 5.047 4.320 -0.000 0.000 0.318 23 A C -0.816 176.475 177.584 -0.489 0.000 1.091 23 A CA -1.010 50.825 52.037 -0.336 0.000 0.763 23 A CB 0.739 19.630 19.000 -0.182 0.000 1.248 23 A HN 0.600 nan 8.150 nan 0.000 0.442 24 I N 2.086 122.277 120.570 -0.631 0.000 2.362 24 I HA 0.337 4.506 4.170 -0.000 0.000 0.289 24 I C -1.260 174.573 176.117 -0.474 0.000 0.994 24 I CA -0.348 60.586 61.300 -0.609 0.000 1.158 24 I CB 1.124 38.718 38.000 -0.676 0.000 1.315 24 I HN 0.635 nan 8.210 nan 0.000 0.451 25 Y N 6.313 126.537 120.300 -0.127 0.000 2.387 25 Y HA 0.640 5.190 4.550 -0.000 0.000 0.336 25 Y C -0.418 175.485 175.900 0.004 0.000 1.067 25 Y CA -0.836 57.228 58.100 -0.059 0.000 1.114 25 Y CB 1.706 40.137 38.460 -0.050 0.000 1.208 25 Y HN 0.330 nan 8.280 nan 0.000 0.458 26 L N 3.619 124.920 121.223 0.129 0.000 2.455 26 L HA 0.486 4.826 4.340 -0.000 0.000 0.264 26 L C -1.367 175.531 176.870 0.047 0.000 0.968 26 L CA -0.826 54.064 54.840 0.083 0.000 0.827 26 L CB 2.306 44.392 42.059 0.046 0.000 1.317 26 L HN 0.633 nan 8.230 nan 0.000 0.407 27 L N 6.280 127.510 121.223 0.011 0.000 2.470 27 L HA 0.374 4.714 4.340 -0.000 0.000 0.253 27 L C -1.820 175.019 176.870 -0.051 0.000 1.163 27 L CA -1.364 53.465 54.840 -0.019 0.000 0.932 27 L CB 1.952 43.990 42.059 -0.036 0.000 1.213 27 L HN 0.430 nan 8.230 nan 0.000 0.485 28 P HA -0.043 nan 4.420 nan 0.000 0.218 28 P C -1.570 175.689 177.300 -0.068 0.000 1.148 28 P CA 0.893 63.959 63.100 -0.057 0.000 0.822 28 P CB -0.403 31.275 31.700 -0.037 0.000 0.784 29 P HA -0.011 nan 4.420 nan 0.000 0.236 29 P C 0.059 177.293 177.300 -0.110 0.000 1.177 29 P CA 1.046 64.107 63.100 -0.066 0.000 0.773 29 P CB 0.180 31.855 31.700 -0.041 0.000 0.878 30 Q N 0.665 120.382 119.800 -0.138 0.000 3.122 30 Q HA 0.197 4.537 4.340 -0.000 0.000 0.282 30 Q C -2.075 173.816 176.000 -0.182 0.000 0.947 30 Q CA -1.575 54.110 55.803 -0.197 0.000 0.812 30 Q CB 1.559 30.141 28.738 -0.261 0.000 1.333 30 Q HN 0.163 nan 8.270 nan 0.000 0.430 31 P HA -0.074 nan 4.420 nan 0.000 0.237 31 P C 0.596 177.790 177.300 -0.177 0.000 1.178 31 P CA 0.662 63.657 63.100 -0.174 0.000 0.766 31 P CB 0.345 31.924 31.700 -0.202 0.000 0.876 32 L N -1.462 119.609 121.223 -0.253 0.000 2.607 32 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 32 L C 1.372 177.843 176.870 -0.665 0.000 1.123 32 L CA -0.087 54.512 54.840 -0.402 0.000 0.890 32 L CB -0.476 41.378 42.059 -0.342 0.000 1.103 32 L HN -0.163 nan 8.230 nan 0.000 0.468 33 K N 0.899 121.052 120.400 -0.411 0.000 2.166 33 K HA -0.002 4.318 4.320 -0.000 0.000 0.273 33 K C 0.521 176.961 176.600 -0.266 0.000 1.095 33 K CA -0.236 55.859 56.287 -0.321 0.000 0.985 33 K CB 0.277 32.661 32.500 -0.193 0.000 1.172 33 K HN 0.004 nan 8.250 nan 0.000 0.401 34 Y N 1.205 121.358 120.300 -0.245 0.000 2.114 34 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 34 Y C 2.237 178.086 175.900 -0.085 0.000 1.165 34 Y CA 1.609 59.503 58.100 -0.344 0.000 1.148 34 Y CB -0.690 37.571 38.460 -0.331 0.000 0.972 34 Y HN 0.676 nan 8.280 nan 0.000 0.504 35 A N -1.164 121.714 122.820 0.097 0.000 2.015 35 A HA -0.088 4.232 4.320 -0.000 0.000 0.219 35 A C 2.132 179.707 177.584 -0.015 0.000 1.163 35 A CA 1.701 53.767 52.037 0.047 0.000 0.646 35 A CB -0.627 18.383 19.000 0.018 0.000 0.806 35 A HN 0.351 nan 8.150 nan 0.000 0.448 36 S N 0.171 115.861 115.700 -0.016 0.000 2.557 36 S HA 0.142 4.612 4.470 -0.000 0.000 0.223 36 S C 0.163 174.808 174.600 0.075 0.000 0.969 36 S CA -0.381 57.802 58.200 -0.028 0.000 0.927 36 S CB 0.003 63.168 63.200 -0.058 0.000 0.806 36 S HN 0.548 nan 8.310 nan 0.000 0.489 37 N N 1.958 120.744 118.700 0.143 0.000 2.762 37 N HA 0.295 5.035 4.740 -0.000 0.000 0.252 37 N C -0.940 174.809 175.510 0.398 0.000 1.269 37 N CA 0.117 53.300 53.050 0.223 0.000 0.799 37 N CB 1.792 40.348 38.487 0.114 0.000 1.173 37 N HN 0.133 nan 8.380 nan 0.000 0.516 38 T N -0.525 114.240 114.554 0.351 0.000 2.718 38 T HA 0.501 4.851 4.350 -0.000 0.000 0.306 38 T C -1.861 173.025 174.700 0.310 0.000 1.485 38 T CA -0.378 61.889 62.100 0.279 0.000 0.997 38 T CB 0.698 69.678 68.868 0.187 0.000 1.504 38 T HN 0.142 nan 8.240 nan 0.000 0.497 39 W N 2.096 123.229 121.300 -0.280 0.000 2.520 39 W HA 0.706 5.366 4.660 -0.000 0.000 0.323 39 W C -0.468 175.893 176.519 -0.263 0.000 1.062 39 W CA -1.242 55.913 57.345 -0.316 0.000 1.215 39 W CB 1.038 30.174 29.460 -0.541 0.000 1.340 39 W HN 0.391 nan 8.180 nan 0.000 0.516 40 I N 4.772 125.325 120.570 -0.028 0.000 2.390 40 I HA 0.125 4.295 4.170 -0.000 0.000 0.283 40 I C -0.831 175.243 176.117 -0.071 0.000 1.016 40 I CA -1.385 59.906 61.300 -0.015 0.000 1.151 40 I CB 0.265 38.317 38.000 0.087 0.000 1.293 40 I HN 0.243 nan 8.210 nan 0.000 0.458 41 Y N 5.610 125.941 120.300 0.052 0.000 2.377 41 Y HA 0.068 4.617 4.550 -0.000 0.000 0.330 41 Y C 1.405 177.324 175.900 0.031 0.000 1.108 41 Y CA 0.147 58.274 58.100 0.046 0.000 1.308 41 Y CB 0.717 39.176 38.460 -0.002 0.000 1.216 41 Y HN 0.416 nan 8.280 nan 0.000 0.518 42 K N 0.698 121.223 120.400 0.208 0.000 2.067 42 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 42 K C 0.634 177.310 176.600 0.127 0.000 1.048 42 K CA 1.215 57.578 56.287 0.126 0.000 0.954 42 K CB 0.044 32.596 32.500 0.087 0.000 0.737 42 K HN 0.823 nan 8.250 nan 0.000 0.444 49 Q N -0.085 119.762 119.800 0.078 0.000 2.181 49 Q HA -0.052 4.288 4.340 -0.000 0.000 0.205 49 Q C 1.540 177.625 176.000 0.141 0.000 0.980 49 Q CA 2.011 57.876 55.803 0.103 0.000 0.862 49 Q CB -0.434 28.370 28.738 0.110 0.000 0.905 49 Q HN 0.568 nan 8.270 nan 0.000 0.429 50 W N -0.080 121.182 121.300 -0.063 0.000 2.388 50 W HA -0.051 4.609 4.660 -0.000 0.000 0.294 50 W C 1.231 177.666 176.519 -0.140 0.000 1.212 50 W CA 1.303 58.567 57.345 -0.135 0.000 1.271 50 W CB -0.280 29.056 29.460 -0.208 0.000 1.126 50 W HN 0.219 nan 8.180 nan 0.000 0.535 51 L N 0.831 121.942 121.223 -0.186 0.000 2.141 51 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 51 L C 2.584 179.303 176.870 -0.251 0.000 1.094 51 L CA 1.247 55.889 54.840 -0.329 0.000 0.763 51 L CB -0.841 41.129 42.059 -0.149 0.000 0.908 51 L HN -0.164 nan 8.230 nan 0.000 0.437 52 K N -0.022 120.302 120.400 -0.127 0.000 2.057 52 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 52 K C 1.553 178.091 176.600 -0.103 0.000 1.050 52 K CA 1.272 57.517 56.287 -0.070 0.000 0.935 52 K CB -0.344 32.163 32.500 0.012 0.000 0.715 52 K HN 0.328 nan 8.250 nan 0.000 0.439 53 D N 1.275 121.588 120.400 -0.146 0.000 2.144 53 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 53 D C 2.057 178.110 176.300 -0.411 0.000 0.978 53 D CA 0.648 54.491 54.000 -0.263 0.000 0.833 53 D CB -0.285 40.443 40.800 -0.120 0.000 0.961 53 D HN 0.137 nan 8.370 nan 0.000 0.470 54 I N 1.371 121.676 120.570 -0.442 0.000 2.185 54 I HA -0.283 3.886 4.170 -0.000 0.000 0.246 54 I C 2.298 178.278 176.117 -0.227 0.000 1.088 54 I CA 1.216 62.325 61.300 -0.317 0.000 1.347 54 I CB -0.081 37.640 38.000 -0.465 0.000 1.041 54 I HN -0.056 nan 8.210 nan 0.000 0.415 55 E N 0.267 120.351 120.200 -0.193 0.000 2.072 55 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 55 E C 2.364 178.914 176.600 -0.083 0.000 0.985 55 E CA 1.171 57.502 56.400 -0.115 0.000 0.801 55 E CB -0.430 29.223 29.700 -0.079 0.000 0.750 55 E HN 0.383 nan 8.360 nan 0.000 0.452 56 V N 1.193 121.069 119.914 -0.063 0.000 2.358 56 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 56 V C 2.579 178.667 176.094 -0.010 0.000 1.047 56 V CA 1.911 64.234 62.300 0.037 0.000 1.035 56 V CB -0.568 31.397 31.823 0.237 0.000 0.658 56 V HN 0.242 nan 8.190 nan 0.000 0.452 57 Q N 0.232 119.914 119.800 -0.198 0.000 2.137 57 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 57 Q C 2.427 178.188 176.000 -0.398 0.000 0.960 57 Q CA 1.378 56.949 55.803 -0.388 0.000 0.847 57 Q CB -0.045 28.177 28.738 -0.860 0.000 0.915 57 Q HN 0.596 nan 8.270 nan 0.000 0.448 58 K N 0.676 120.926 120.400 -0.250 0.000 2.032 58 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 58 K C 0.634 177.209 176.600 -0.043 0.000 1.048 58 K CA 0.987 57.200 56.287 -0.123 0.000 0.927 58 K CB 0.078 32.529 32.500 -0.083 0.000 0.712 58 K HN 0.064 nan 8.250 nan 0.000 0.441 62 L N 2.151 123.428 121.223 0.091 0.000 2.127 62 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 62 L C 1.916 178.817 176.870 0.052 0.000 1.089 62 L CA 1.921 56.813 54.840 0.087 0.000 0.757 62 L CB -1.050 41.074 42.059 0.109 0.000 0.899 62 L HN 0.328 nan 8.230 nan 0.000 0.434 63 N N 0.163 118.886 118.700 0.039 0.000 2.309 63 N HA -0.208 4.532 4.740 -0.000 0.000 0.182 63 N C 1.592 177.103 175.510 0.002 0.000 1.018 63 N CA 1.075 54.141 53.050 0.026 0.000 0.876 63 N CB 0.100 38.603 38.487 0.027 0.000 0.972 63 N HN 0.628 nan 8.380 nan 0.000 0.434 64 Q N -1.457 118.327 119.800 -0.028 0.000 2.219 64 Q HA 0.339 4.679 4.340 -0.000 0.000 0.209 64 Q C -0.357 175.565 176.000 -0.130 0.000 0.854 64 Q CA 0.122 55.888 55.803 -0.062 0.000 0.960 64 Q CB 0.409 29.110 28.738 -0.062 0.000 1.116 64 Q HN 0.060 nan 8.270 nan 0.000 0.500 65 S N -0.621 114.976 115.700 -0.171 0.000 3.593 65 S HA -0.131 4.339 4.470 -0.000 0.000 0.301 65 S C -0.203 173.862 174.600 -0.890 0.000 1.209 65 S CA 0.709 58.678 58.200 -0.385 0.000 0.878 65 S CB -1.775 61.328 63.200 -0.162 0.000 1.000 65 S HN 0.558 nan 8.310 nan 0.000 0.578 66 S N 0.163 115.466 115.700 -0.661 0.000 2.525 66 S HA 0.554 5.023 4.470 -0.000 0.000 0.278 66 S C 0.127 174.374 174.600 -0.587 0.000 1.234 66 S CA -0.389 57.451 58.200 -0.600 0.000 1.058 66 S CB 0.402 63.276 63.200 -0.543 0.000 0.983 66 S HN 0.387 nan 8.310 nan 0.000 0.495 67 Y N 1.430 121.796 120.300 0.111 0.000 2.612 67 Y HA 0.225 4.775 4.550 -0.000 0.000 0.250 67 Y C 1.030 177.013 175.900 0.138 0.000 1.175 67 Y CA -0.680 57.483 58.100 0.104 0.000 1.205 67 Y CB -0.091 38.431 38.460 0.103 0.000 1.201 67 Y HN 0.689 nan 8.280 nan 0.000 0.532 68 H N -1.099 118.098 119.070 0.213 0.000 2.737 68 H HA 0.798 5.354 4.556 -0.000 0.000 0.358 68 H C -1.323 174.150 175.328 0.242 0.000 1.187 68 H CA -1.249 54.895 56.048 0.160 0.000 1.221 68 H CB 1.863 31.703 29.762 0.131 0.000 1.799 68 H HN 0.044 nan 8.280 nan 0.000 0.568 69 L N 1.019 122.372 121.223 0.215 0.000 2.381 69 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 69 L C -0.323 176.813 176.870 0.443 0.000 0.997 69 L CA -0.787 54.194 54.840 0.235 0.000 0.818 69 L CB 2.253 44.506 42.059 0.323 0.000 1.310 69 L HN 0.737 nan 8.230 nan 0.000 0.416 70 S N 1.974 117.822 115.700 0.246 0.000 2.603 70 S HA 0.790 5.260 4.470 -0.000 0.000 0.274 70 S C -1.556 173.000 174.600 -0.074 0.000 1.168 70 S CA -0.340 58.036 58.200 0.294 0.000 0.963 70 S CB 0.797 64.219 63.200 0.370 0.000 1.078 70 S HN 0.383 nan 8.310 nan 0.000 0.477 71 F N 1.741 121.854 119.950 0.272 0.000 2.601 71 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 71 F C 0.357 176.214 175.800 0.095 0.000 1.089 71 F CA -0.575 57.488 58.000 0.105 0.000 0.940 71 F CB 2.601 41.632 39.000 0.052 0.000 1.273 71 F HN 0.482 nan 8.300 nan 0.000 0.450 72 S N 1.494 117.277 115.700 0.139 0.000 2.536 72 S HA 0.736 5.206 4.470 -0.000 0.000 0.298 72 S C -1.279 173.300 174.600 -0.034 0.000 1.083 72 S CA -0.540 57.745 58.200 0.140 0.000 0.995 72 S CB 1.141 64.407 63.200 0.110 0.000 1.058 72 S HN 0.348 nan 8.310 nan 0.000 0.488 73 F N 2.237 122.361 119.950 0.291 0.000 2.470 73 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 73 F C -2.081 173.786 175.800 0.111 0.000 1.072 73 F CA -2.216 55.929 58.000 0.242 0.000 0.989 73 F CB 0.677 39.766 39.000 0.149 0.000 1.193 73 F HN 0.308 nan 8.300 nan 0.000 0.481 74 P HA 0.071 nan 4.420 nan 0.000 0.268 74 P C -0.936 176.351 177.300 -0.023 0.000 1.208 74 P CA -0.327 62.826 63.100 0.089 0.000 0.777 74 P CB 0.289 32.043 31.700 0.090 0.000 0.875 75 A N 3.046 125.788 122.820 -0.130 0.000 2.546 75 A HA 0.038 4.358 4.320 -0.000 0.000 0.243 75 A C 0.953 178.334 177.584 -0.339 0.000 1.063 75 A CA 0.108 51.990 52.037 -0.259 0.000 0.757 75 A CB -0.979 17.979 19.000 -0.070 0.000 0.991 75 A HN 0.738 nan 8.150 nan 0.000 0.503 76 N N 0.126 118.332 118.700 -0.824 0.000 2.713 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.251 76 N C -0.347 174.893 175.510 -0.451 0.000 1.117 76 N CA 1.799 54.151 53.050 -1.163 0.000 0.770 76 N CB -1.032 37.154 38.487 -0.501 0.000 1.137 76 N HN 0.904 nan 8.380 nan 0.000 0.566 77 E N 0.375 120.482 120.200 -0.155 0.000 2.179 77 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 77 E C -0.108 176.701 176.600 0.349 0.000 0.945 77 E CA -0.630 55.836 56.400 0.110 0.000 0.792 77 E CB 1.573 31.308 29.700 0.058 0.000 1.125 77 E HN -0.043 nan 8.360 nan 0.000 0.397 78 K N 2.544 123.104 120.400 0.267 0.000 2.156 78 K HA 0.379 4.699 4.320 -0.000 0.000 0.271 78 K C -0.063 176.451 176.600 -0.144 0.000 0.995 78 K CA -0.603 55.763 56.287 0.131 0.000 0.890 78 K CB 1.394 33.947 32.500 0.088 0.000 1.073 78 K HN 0.444 nan 8.250 nan 0.000 0.454 79 I N 2.855 123.166 120.570 -0.430 0.000 2.588 79 I HA -0.096 4.074 4.170 -0.000 0.000 0.283 79 I C 1.094 176.983 176.117 -0.380 0.000 1.119 79 I CA 0.061 61.048 61.300 -0.522 0.000 1.419 79 I CB 0.366 37.870 38.000 -0.826 0.000 1.394 79 I HN 0.590 nan 8.210 nan 0.000 0.562 80 D N 6.040 126.255 120.400 -0.308 0.000 2.313 80 D HA 0.003 4.643 4.640 -0.000 0.000 0.247 80 D C 0.822 176.984 176.300 -0.230 0.000 1.094 80 D CA -0.391 53.477 54.000 -0.220 0.000 0.925 80 D CB 1.174 41.879 40.800 -0.159 0.000 1.188 80 D HN 0.757 nan 8.370 nan 0.000 0.430 81 E N 1.399 121.495 120.200 -0.174 0.000 2.085 81 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 81 E C 1.961 178.475 176.600 -0.144 0.000 0.994 81 E CA 0.738 57.044 56.400 -0.156 0.000 0.801 81 E CB -0.407 29.225 29.700 -0.113 0.000 0.743 81 E HN 0.291 nan 8.360 nan 0.000 0.453 82 V N 1.566 121.407 119.914 -0.122 0.000 2.252 82 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 82 V C 2.357 178.375 176.094 -0.127 0.000 1.056 82 V CA 1.835 64.075 62.300 -0.099 0.000 1.022 82 V CB -0.321 31.457 31.823 -0.076 0.000 0.641 82 V HN 0.381 nan 8.190 nan 0.000 0.445 83 L N -1.117 119.991 121.223 -0.192 0.000 2.056 83 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 83 L C 2.410 179.073 176.870 -0.345 0.000 1.078 83 L CA 1.733 56.404 54.840 -0.282 0.000 0.749 83 L CB -0.290 41.532 42.059 -0.396 0.000 0.901 83 L HN 0.340 nan 8.230 nan 0.000 0.433 84 L N -0.286 120.735 121.223 -0.338 0.000 2.129 84 L HA -0.291 4.049 4.340 -0.000 0.000 0.212 84 L C 2.360 179.115 176.870 -0.192 0.000 1.087 84 L CA 1.650 56.300 54.840 -0.317 0.000 0.757 84 L CB -0.247 41.639 42.059 -0.289 0.000 0.896 84 L HN 0.401 nan 8.230 nan 0.000 0.434 85 E N -0.568 119.552 120.200 -0.132 0.000 2.076 85 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 85 E C 2.036 178.625 176.600 -0.018 0.000 0.979 85 E CA 0.757 57.119 56.400 -0.064 0.000 0.807 85 E CB 0.069 29.740 29.700 -0.049 0.000 0.761 85 E HN 0.110 nan 8.360 nan 0.000 0.454 86 K N 1.093 121.484 120.400 -0.014 0.000 2.113 86 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 86 K C 1.704 178.418 176.600 0.189 0.000 1.047 86 K CA 1.192 57.537 56.287 0.098 0.000 0.928 86 K CB -0.218 32.370 32.500 0.146 0.000 0.716 86 K HN 0.117 nan 8.250 nan 0.000 0.446 87 I N 0.018 120.604 120.570 0.025 0.000 2.202 87 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 87 I C 2.233 178.503 176.117 0.255 0.000 1.091 87 I CA 1.193 62.531 61.300 0.063 0.000 1.368 87 I CB -0.224 37.565 38.000 -0.352 0.000 1.058 87 I HN 0.158 nan 8.210 nan 0.000 0.410 88 R N 0.501 121.067 120.500 0.109 0.000 2.081 88 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 88 R C 2.172 178.547 176.300 0.125 0.000 1.131 88 R CA 1.267 57.434 56.100 0.112 0.000 0.960 88 R CB -0.442 29.880 30.300 0.037 0.000 0.856 88 R HN 0.420 nan 8.270 nan 0.000 0.436 89 E N 0.653 120.921 120.200 0.114 0.000 2.160 89 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 89 E C 1.030 177.704 176.600 0.124 0.000 0.991 89 E CA 0.849 57.307 56.400 0.097 0.000 0.810 89 E CB 0.219 29.968 29.700 0.083 0.000 0.742 89 E HN 0.087 nan 8.360 nan 0.000 0.466 90 L N -0.313 121.040 121.223 0.216 0.000 2.592 90 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 90 L C 1.301 178.252 176.870 0.135 0.000 1.127 90 L CA 1.144 56.116 54.840 0.221 0.000 0.884 90 L CB 0.087 42.380 42.059 0.390 0.000 1.065 90 L HN 0.279 nan 8.230 nan 0.000 0.457 91 G N -1.210 107.673 108.800 0.138 0.000 2.147 91 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 91 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 91 G C 0.307 175.208 174.900 0.002 0.000 1.005 91 G CA -0.195 44.931 45.100 0.042 0.000 0.713 91 G HN 0.206 nan 8.290 nan 0.000 0.515 92 F N 1.061 121.082 119.950 0.119 0.000 2.459 92 F HA 0.425 4.952 4.527 -0.000 0.000 0.346 92 F C 1.375 177.224 175.800 0.082 0.000 1.128 92 F CA 0.133 58.214 58.000 0.134 0.000 1.268 92 F CB 0.630 39.749 39.000 0.199 0.000 1.161 92 F HN 0.234 nan 8.300 nan 0.000 0.583 93 Q N 2.972 122.917 119.800 0.241 0.000 2.299 93 Q HA 0.571 4.911 4.340 -0.000 0.000 0.246 93 Q C -0.942 175.149 176.000 0.151 0.000 0.935 93 Q CA -0.347 55.550 55.803 0.156 0.000 0.887 93 Q CB 1.461 30.266 28.738 0.112 0.000 1.223 93 Q HN 0.473 nan 8.270 nan 0.000 0.439 94 I N 0.752 121.363 120.570 0.068 0.000 2.433 94 I HA 0.672 4.842 4.170 -0.000 0.000 0.292 94 I C 0.153 176.243 176.117 -0.046 0.000 1.001 94 I CA -0.706 60.604 61.300 0.016 0.000 1.119 94 I CB 1.969 39.977 38.000 0.012 0.000 1.289 94 I HN 0.661 nan 8.210 nan 0.000 0.438 95 G N 4.406 113.071 108.800 -0.226 0.000 2.680 95 G HA2 0.738 4.698 3.960 -0.000 0.000 0.290 95 G HA3 0.738 4.698 3.960 -0.000 0.000 0.290 95 G C -1.546 173.237 174.900 -0.194 0.000 1.355 95 G CA -0.574 44.369 45.100 -0.262 0.000 0.903 95 G HN 0.317 nan 8.290 nan 0.000 0.474 96 V N 0.525 120.419 119.914 -0.034 0.000 2.540 96 V HA 0.531 4.651 4.120 -0.000 0.000 0.302 96 V C -0.852 175.359 176.094 0.196 0.000 1.035 96 V CA -0.794 61.458 62.300 -0.080 0.000 0.873 96 V CB 1.505 33.121 31.823 -0.345 0.000 0.992 96 V HN 0.564 nan 8.190 nan 0.000 0.428 97 L N 4.250 125.624 121.223 0.252 0.000 2.307 97 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 97 L C 0.013 177.095 176.870 0.352 0.000 1.023 97 L CA 0.023 55.025 54.840 0.269 0.000 0.810 97 L CB 1.524 43.701 42.059 0.197 0.000 1.231 97 L HN 0.701 nan 8.230 nan 0.000 0.423 98 E N 3.199 123.598 120.200 0.331 0.000 2.183 98 E HA 0.440 4.790 4.350 -0.000 0.000 0.271 98 E C -1.341 175.268 176.600 0.016 0.000 0.919 98 E CA -0.940 55.618 56.400 0.263 0.000 0.781 98 E CB 2.428 32.333 29.700 0.340 0.000 1.140 98 E HN 0.284 nan 8.360 nan 0.000 0.402 99 L N 3.859 124.872 121.223 -0.349 0.000 2.272 99 L HA 0.375 4.715 4.340 -0.000 0.000 0.289 99 L C -1.735 174.724 176.870 -0.684 0.000 1.032 99 L CA -0.256 54.246 54.840 -0.563 0.000 0.810 99 L CB 0.094 41.563 42.059 -0.984 0.000 1.205 99 L HN 0.433 nan 8.230 nan 0.000 0.422 100 Y N 3.684 123.901 120.300 -0.137 0.000 2.446 100 Y HA 0.752 5.302 4.550 -0.000 0.000 0.345 100 Y C -0.356 175.574 175.900 0.050 0.000 0.984 100 Y CA -0.885 57.202 58.100 -0.023 0.000 1.058 100 Y CB 2.235 40.653 38.460 -0.069 0.000 1.220 100 Y HN 0.288 nan 8.280 nan 0.000 0.455 101 V N 4.609 124.685 119.914 0.270 0.000 2.760 101 V HA 0.534 4.654 4.120 -0.000 0.000 0.309 101 V C -0.857 175.281 176.094 0.074 0.000 1.077 101 V CA -0.879 61.507 62.300 0.143 0.000 0.910 101 V CB 2.356 34.181 31.823 0.004 0.000 1.008 101 V HN 0.736 nan 8.190 nan 0.000 0.424 102 I N 1.745 122.247 120.570 -0.113 0.000 2.969 102 I HA 0.560 4.730 4.170 -0.000 0.000 0.307 102 I C -0.540 175.465 176.117 -0.186 0.000 1.149 102 I CA -0.728 60.401 61.300 -0.285 0.000 1.008 102 I CB 2.838 40.359 38.000 -0.799 0.000 1.232 102 I HN 0.690 nan 8.210 nan 0.000 0.435 103 E N 3.004 123.115 120.200 -0.149 0.000 2.316 103 E HA 0.353 4.703 4.350 -0.000 0.000 0.275 103 E C 0.736 177.269 176.600 -0.112 0.000 1.029 103 E CA 0.600 56.939 56.400 -0.102 0.000 0.871 103 E CB 1.650 31.307 29.700 -0.072 0.000 1.022 103 E HN 0.618 nan 8.360 nan 0.000 0.418 104 A N 5.268 128.038 122.820 -0.082 0.000 1.884 104 A HA -0.345 3.975 4.320 -0.000 0.000 0.219 104 A C 1.947 179.493 177.584 -0.064 0.000 1.197 104 A CA 2.370 54.365 52.037 -0.069 0.000 0.637 104 A CB -0.628 18.343 19.000 -0.049 0.000 0.827 104 A HN 0.832 nan 8.150 nan 0.000 0.450 105 K N -0.430 119.937 120.400 -0.054 0.000 2.090 105 K HA -0.290 4.030 4.320 -0.000 0.000 0.218 105 K C 1.981 178.552 176.600 -0.048 0.000 1.055 105 K CA 2.287 58.547 56.287 -0.045 0.000 0.941 105 K CB -0.485 31.992 32.500 -0.039 0.000 0.722 105 K HN 0.432 nan 8.250 nan 0.000 0.458 106 A N 0.866 123.647 122.820 -0.065 0.000 1.970 106 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 106 A C 2.170 179.713 177.584 -0.068 0.000 1.170 106 A CA 0.898 52.895 52.037 -0.067 0.000 0.645 106 A CB -0.351 18.597 19.000 -0.086 0.000 0.816 106 A HN 0.361 nan 8.150 nan 0.000 0.447 107 L N -0.188 120.983 121.223 -0.088 0.000 1.955 107 L HA -0.278 4.062 4.340 -0.000 0.000 0.213 107 L C 2.602 179.458 176.870 -0.023 0.000 1.072 107 L CA 2.184 56.983 54.840 -0.068 0.000 0.755 107 L CB -0.560 41.454 42.059 -0.075 0.000 0.888 107 L HN 0.415 nan 8.230 nan 0.000 0.432 108 K N 0.046 120.433 120.400 -0.021 0.000 1.990 108 K HA -0.322 3.998 4.320 -0.000 0.000 0.225 108 K C 1.758 178.355 176.600 -0.006 0.000 1.053 108 K CA 2.071 58.352 56.287 -0.010 0.000 0.982 108 K CB -0.647 31.840 32.500 -0.022 0.000 0.734 108 K HN 0.195 nan 8.250 nan 0.000 0.448 109 E N 0.020 120.211 120.200 -0.015 0.000 2.444 109 E HA -0.256 4.094 4.350 -0.000 0.000 0.222 109 E C 1.267 177.867 176.600 -0.000 0.000 1.110 109 E CA 1.484 57.878 56.400 -0.010 0.000 0.873 109 E CB -0.001 29.689 29.700 -0.017 0.000 0.749 109 E HN 0.341 nan 8.360 nan 0.000 0.478 110 L N -1.997 119.230 121.223 0.006 0.000 3.689 110 L HA 0.090 4.430 4.340 -0.000 0.000 0.344 110 L C 1.244 178.129 176.870 0.025 0.000 1.221 110 L CA -0.157 54.692 54.840 0.015 0.000 1.171 110 L CB 0.537 42.605 42.059 0.015 0.000 1.540 110 L HN -0.055 nan 8.230 nan 0.000 0.631 111 S N 0.287 116.006 115.700 0.031 0.000 2.320 111 S HA 0.010 4.480 4.470 -0.000 0.000 0.180 111 S C 0.627 175.251 174.600 0.040 0.000 1.145 111 S CA 0.138 58.364 58.200 0.042 0.000 1.444 111 S CB -0.068 63.164 63.200 0.055 0.000 0.843 111 S HN 0.299 nan 8.310 nan 0.000 0.406 112 R N 1.479 122.006 120.500 0.045 0.000 3.238 112 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 112 R C -0.253 176.069 176.300 0.038 0.000 0.921 112 R CA 0.509 56.635 56.100 0.043 0.000 0.625 112 R CB -1.370 28.950 30.300 0.034 0.000 1.028 112 R HN 0.246 nan 8.270 nan 0.000 0.478 113 K N 0.728 121.152 120.400 0.041 0.000 2.172 113 K HA 0.249 4.569 4.320 -0.000 0.000 0.276 113 K C 0.652 177.278 176.600 0.044 0.000 1.013 113 K CA -0.573 55.737 56.287 0.038 0.000 0.913 113 K CB 0.922 33.444 32.500 0.037 0.000 1.055 113 K HN 0.101 nan 8.250 nan 0.000 0.461 114 R N 1.222 121.746 120.500 0.040 0.000 1.866 114 R HA 0.069 4.409 4.340 -0.000 0.000 0.115 114 R C -0.485 175.838 176.300 0.040 0.000 1.738 114 R CA 0.181 56.307 56.100 0.043 0.000 1.723 114 R CB 0.295 30.618 30.300 0.038 0.000 1.274 114 R HN 0.848 nan 8.270 nan 0.000 0.535 115 D N -0.562 119.857 120.400 0.030 0.000 2.981 115 D HA -0.124 4.516 4.640 -0.000 0.000 0.223 115 D C -1.355 174.957 176.300 0.019 0.000 1.151 115 D CA 0.626 54.638 54.000 0.020 0.000 0.827 115 D CB -1.057 39.758 40.800 0.025 0.000 1.101 115 D HN 0.062 nan 8.370 nan 0.000 0.426 116 V N 0.622 120.554 119.914 0.029 0.000 2.612 116 V HA 0.311 4.431 4.120 -0.000 0.000 0.301 116 V C -0.463 175.661 176.094 0.051 0.000 1.059 116 V CA -0.878 61.445 62.300 0.040 0.000 0.886 116 V CB 2.434 34.290 31.823 0.054 0.000 1.007 116 V HN 0.008 nan 8.190 nan 0.000 0.426 117 D N 4.216 124.651 120.400 0.059 0.000 2.217 117 D HA 0.643 5.283 4.640 -0.000 0.000 0.243 117 D C -0.749 175.623 176.300 0.120 0.000 1.054 117 D CA -0.121 53.921 54.000 0.070 0.000 0.838 117 D CB 1.334 42.142 40.800 0.013 0.000 1.162 117 D HN 0.434 nan 8.370 nan 0.000 0.472 118 I N 2.958 123.574 120.570 0.077 0.000 2.433 118 I HA 0.331 4.501 4.170 -0.000 0.000 0.292 118 I C -0.215 175.885 176.117 -0.028 0.000 1.001 118 I CA -0.633 60.658 61.300 -0.016 0.000 1.119 118 I CB 1.728 39.596 38.000 -0.220 0.000 1.289 118 I HN 0.286 nan 8.210 nan 0.000 0.438 119 Q N 5.176 124.977 119.800 0.002 0.000 2.372 119 Q HA 0.487 4.827 4.340 -0.000 0.000 0.273 119 Q C -1.229 174.778 176.000 0.012 0.000 1.078 119 Q CA -1.058 54.768 55.803 0.039 0.000 0.806 119 Q CB 2.944 31.751 28.738 0.114 0.000 1.332 119 Q HN 0.386 nan 8.270 nan 0.000 0.435 120 L N 1.829 123.071 121.223 0.032 0.000 2.483 120 L HA 0.118 4.458 4.340 -0.000 0.000 0.276 120 L C -0.050 176.845 176.870 0.041 0.000 1.213 120 L CA 0.403 55.267 54.840 0.039 0.000 0.843 120 L CB 0.566 42.664 42.059 0.065 0.000 1.107 120 L HN 0.483 nan 8.230 nan 0.000 0.487 121 V N 3.559 123.484 119.914 0.018 0.000 2.508 121 V HA 0.272 4.392 4.120 -0.000 0.000 0.281 121 V C 0.600 176.710 176.094 0.027 0.000 1.041 121 V CA -0.050 62.236 62.300 -0.023 0.000 1.016 121 V CB 1.102 32.824 31.823 -0.169 0.000 0.984 121 V HN 1.039 nan 8.190 nan 0.000 0.478 122 S N 2.488 118.205 115.700 0.027 0.000 2.732 122 S HA 0.365 4.835 4.470 -0.000 0.000 0.293 122 S C 0.991 175.639 174.600 0.080 0.000 1.159 122 S CA 0.034 58.296 58.200 0.104 0.000 0.847 122 S CB 1.570 64.809 63.200 0.065 0.000 1.169 122 S HN 0.885 nan 8.310 nan 0.000 0.501 123 S N 0.490 116.276 115.700 0.144 0.000 2.547 123 S HA -0.054 4.416 4.470 -0.000 0.000 0.235 123 S C 0.843 175.464 174.600 0.035 0.000 0.980 123 S CA 0.681 58.943 58.200 0.103 0.000 0.941 123 S CB -0.861 62.409 63.200 0.117 0.000 0.763 123 S HN 0.651 nan 8.310 nan 0.000 0.532 124 N N 2.672 121.390 118.700 0.031 0.000 2.422 124 N HA 0.029 4.769 4.740 -0.000 0.000 0.181 124 N C 0.757 176.288 175.510 0.034 0.000 1.080 124 N CA 0.962 54.029 53.050 0.028 0.000 0.893 124 N CB -0.062 38.437 38.487 0.021 0.000 0.973 124 N HN 0.851 nan 8.380 nan 0.000 0.456 125 N N -0.193 118.522 118.700 0.023 0.000 2.118 125 N HA 0.021 4.761 4.740 -0.000 0.000 0.226 125 N C 1.180 176.699 175.510 0.015 0.000 1.305 125 N CA -0.299 52.790 53.050 0.064 0.000 0.890 125 N CB -0.355 38.216 38.487 0.141 0.000 1.118 125 N HN -0.090 nan 8.380 nan 0.000 0.511 126 I N 2.170 122.668 120.570 -0.120 0.000 2.185 126 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 126 I C 0.961 177.084 176.117 0.009 0.000 1.088 126 I CA 1.716 62.873 61.300 -0.238 0.000 1.347 126 I CB -0.507 37.117 38.000 -0.627 0.000 1.041 126 I HN 0.202 nan 8.210 nan 0.000 0.415 127 N N 0.277 119.017 118.700 0.067 0.000 2.309 127 N HA -0.154 4.586 4.740 -0.000 0.000 0.182 127 N C 1.443 177.013 175.510 0.100 0.000 1.018 127 N CA 1.286 54.397 53.050 0.102 0.000 0.876 127 N CB -0.249 38.289 38.487 0.086 0.000 0.972 127 N HN 0.411 nan 8.380 nan 0.000 0.434 128 D N 0.085 120.530 120.400 0.076 0.000 2.117 128 D HA -0.180 4.460 4.640 -0.000 0.000 0.198 128 D C 1.645 177.970 176.300 0.041 0.000 0.982 128 D CA 0.850 54.866 54.000 0.027 0.000 0.828 128 D CB -0.405 40.395 40.800 0.001 0.000 0.967 128 D HN 0.369 nan 8.370 nan 0.000 0.464 129 Y N 1.209 121.482 120.300 -0.045 0.000 2.128 129 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 129 Y C 2.046 177.965 175.900 0.033 0.000 1.154 129 Y CA 1.147 59.228 58.100 -0.031 0.000 1.149 129 Y CB -0.150 38.283 38.460 -0.045 0.000 0.976 129 Y HN -0.141 nan 8.280 nan 0.000 0.505 130 L N 0.222 121.601 121.223 0.259 0.000 2.056 130 L HA -0.234 4.106 4.340 -0.000 0.000 0.207 130 L C 2.614 179.547 176.870 0.105 0.000 1.078 130 L CA 1.997 56.945 54.840 0.181 0.000 0.749 130 L CB -1.796 40.368 42.059 0.175 0.000 0.901 130 L HN 0.480 nan 8.230 nan 0.000 0.433 131 H N -0.668 118.394 119.070 -0.013 0.000 2.352 131 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 131 H C 2.090 177.345 175.328 -0.122 0.000 1.097 131 H CA 2.026 58.042 56.048 -0.052 0.000 1.311 131 H CB 0.408 30.132 29.762 -0.063 0.000 1.377 131 H HN 0.138 nan 8.280 nan 0.000 0.504 132 V N 0.475 120.328 119.914 -0.103 0.000 2.515 132 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 132 V C 2.242 178.070 176.094 -0.443 0.000 1.058 132 V CA 1.711 63.829 62.300 -0.303 0.000 1.064 132 V CB -0.950 30.667 31.823 -0.344 0.000 0.675 132 V HN 0.418 nan 8.190 nan 0.000 0.461 133 Y N 1.160 121.182 120.300 -0.462 0.000 2.224 133 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 133 Y C 2.309 178.078 175.900 -0.218 0.000 1.146 133 Y CA 1.967 59.849 58.100 -0.363 0.000 1.182 133 Y CB -0.165 38.238 38.460 -0.095 0.000 0.983 133 Y HN 0.285 nan 8.280 nan 0.000 0.524 134 D N -0.334 120.071 120.400 0.008 0.000 2.271 134 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 134 D C 1.827 178.050 176.300 -0.129 0.000 0.983 134 D CA 1.148 55.138 54.000 -0.017 0.000 0.878 134 D CB -0.164 40.573 40.800 -0.105 0.000 0.920 134 D HN 0.455 nan 8.370 nan 0.000 0.479 135 A N -0.771 121.881 122.820 -0.279 0.000 2.238 135 A HA 0.104 4.424 4.320 -0.000 0.000 0.210 135 A C 0.457 177.902 177.584 -0.232 0.000 1.179 135 A CA -0.330 51.550 52.037 -0.261 0.000 0.827 135 A CB -0.295 18.523 19.000 -0.303 0.000 0.856 135 A HN 0.002 nan 8.150 nan 0.000 0.488 136 F N 0.482 120.281 119.950 -0.252 0.000 2.628 136 F HA 0.305 4.832 4.527 -0.000 0.000 0.346 136 F C 1.351 177.041 175.800 -0.183 0.000 1.188 136 F CA -0.337 57.499 58.000 -0.273 0.000 1.376 136 F CB 0.192 38.914 39.000 -0.464 0.000 1.104 136 F HN 0.253 nan 8.300 nan 0.000 0.616 137 A N 3.226 126.092 122.820 0.077 0.000 2.429 137 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 137 A C 0.395 177.950 177.584 -0.049 0.000 1.088 137 A CA -0.315 51.710 52.037 -0.021 0.000 0.784 137 A CB 0.164 19.126 19.000 -0.064 0.000 1.038 137 A HN 0.801 nan 8.150 nan 0.000 0.501 138 R N 0.944 121.399 120.500 -0.075 0.000 2.738 138 R HA 0.218 4.557 4.340 -0.000 0.000 0.280 138 R C -2.062 174.123 176.300 -0.191 0.000 1.456 138 R CA -1.232 54.824 56.100 -0.073 0.000 1.612 138 R CB 0.797 31.108 30.300 0.018 0.000 1.286 138 R HN 0.582 nan 8.270 nan 0.000 0.660 139 P HA -0.128 nan 4.420 nan 0.000 0.219 139 P C 0.261 177.226 177.300 -0.560 0.000 1.146 139 P CA 1.302 64.058 63.100 -0.574 0.000 0.808 139 P CB 0.167 31.322 31.700 -0.907 0.000 0.779 140 F N -1.005 118.861 119.950 -0.141 0.000 2.653 140 F HA 0.541 5.068 4.527 -0.000 0.000 0.304 140 F C 1.525 177.305 175.800 -0.034 0.000 1.092 140 F CA 0.035 57.918 58.000 -0.194 0.000 1.279 140 F CB -0.206 38.400 39.000 -0.657 0.000 1.044 140 F HN 0.028 nan 8.300 nan 0.000 0.564 141 G N 0.368 109.238 108.800 0.116 0.000 2.525 141 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.685 141 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.685 141 G C -0.101 174.909 174.900 0.183 0.000 1.290 141 G CA -0.385 44.800 45.100 0.140 0.000 0.915 141 G HN -0.001 nan 8.290 nan 0.000 0.548 142 D N -0.358 120.128 120.400 0.144 0.000 2.117 142 D HA -0.048 4.592 4.640 -0.000 0.000 0.198 142 D C 2.595 178.990 176.300 0.157 0.000 0.982 142 D CA 1.897 55.977 54.000 0.133 0.000 0.828 142 D CB -0.213 40.641 40.800 0.090 0.000 0.967 142 D HN 0.465 nan 8.370 nan 0.000 0.464 143 S N -0.824 114.970 115.700 0.158 0.000 2.402 143 S HA -0.186 4.284 4.470 -0.000 0.000 0.229 143 S C 2.033 176.733 174.600 0.167 0.000 1.021 143 S CA 0.589 58.870 58.200 0.135 0.000 0.974 143 S CB -0.353 62.916 63.200 0.116 0.000 0.800 143 S HN 0.331 nan 8.310 nan 0.000 0.484 144 Y N 1.790 122.158 120.300 0.113 0.000 2.163 144 Y HA 0.027 4.577 4.550 -0.000 0.000 0.288 144 Y C 2.493 178.478 175.900 0.142 0.000 1.136 144 Y CA 1.362 59.538 58.100 0.127 0.000 1.147 144 Y CB -0.764 37.820 38.460 0.207 0.000 0.987 144 Y HN 0.347 nan 8.280 nan 0.000 0.509 145 A N 0.904 123.995 122.820 0.452 0.000 1.917 145 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 145 A C 1.320 179.026 177.584 0.204 0.000 1.182 145 A CA 1.508 53.755 52.037 0.350 0.000 0.633 145 A CB -0.973 18.200 19.000 0.288 0.000 0.819 145 A HN 0.523 nan 8.150 nan 0.000 0.448 149 K N 0.700 121.091 120.400 -0.015 0.000 2.044 149 K HA -0.303 4.017 4.320 -0.000 0.000 0.210 149 K C 1.942 178.560 176.600 0.030 0.000 1.049 149 K CA 2.408 58.658 56.287 -0.061 0.000 0.927 149 K CB -0.129 32.366 32.500 -0.008 0.000 0.713 149 K HN 0.495 nan 8.250 nan 0.000 0.443 150 Q N 0.657 120.486 119.800 0.048 0.000 2.167 150 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 150 Q C 1.897 177.980 176.000 0.138 0.000 0.970 150 Q CA 1.621 57.472 55.803 0.081 0.000 0.855 150 Q CB -0.236 28.528 28.738 0.043 0.000 0.911 150 Q HN 0.442 nan 8.270 nan 0.000 0.438 151 H N -0.663 118.425 119.070 0.030 0.000 2.428 151 H HA 0.074 4.630 4.556 -0.000 0.000 0.296 151 H C 1.532 176.895 175.328 0.058 0.000 1.062 151 H CA 1.714 57.780 56.048 0.030 0.000 1.350 151 H CB 0.048 29.803 29.762 -0.010 0.000 1.403 151 H HN 0.330 nan 8.280 nan 0.000 0.533 152 I N -0.711 119.867 120.570 0.014 0.000 2.233 152 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 152 I C 1.897 178.055 176.117 0.067 0.000 1.093 152 I CA 1.215 62.507 61.300 -0.014 0.000 1.380 152 I CB -0.420 37.565 38.000 -0.026 0.000 1.067 152 I HN 0.288 nan 8.210 nan 0.000 0.413 153 Y N 1.954 122.248 120.300 -0.011 0.000 2.151 153 Y HA -0.329 4.221 4.550 -0.000 0.000 0.284 153 Y C 2.734 178.721 175.900 0.145 0.000 1.166 153 Y CA 1.973 60.114 58.100 0.067 0.000 1.163 153 Y CB -0.137 38.335 38.460 0.020 0.000 0.974 153 Y HN 0.234 nan 8.280 nan 0.000 0.511 154 S N -1.860 113.895 115.700 0.092 0.000 2.575 154 S HA 0.057 4.527 4.470 -0.000 0.000 0.215 154 S C 1.289 175.769 174.600 -0.200 0.000 0.966 154 S CA 0.362 58.533 58.200 -0.049 0.000 0.911 154 S CB -0.314 62.910 63.200 0.040 0.000 0.780 154 S HN 0.454 nan 8.310 nan 0.000 0.514 155 S N 0.016 115.573 115.700 -0.238 0.000 2.687 155 S HA 0.123 4.593 4.470 -0.000 0.000 0.247 155 S C 1.455 175.889 174.600 -0.276 0.000 1.050 155 S CA -0.055 57.969 58.200 -0.293 0.000 1.063 155 S CB -1.077 61.906 63.200 -0.362 0.000 1.039 155 S HN 0.630 nan 8.310 nan 0.000 0.580 156 Y N 2.947 123.109 120.300 -0.230 0.000 2.241 156 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 156 Y C 1.987 177.783 175.900 -0.172 0.000 1.166 156 Y CA 1.658 59.634 58.100 -0.208 0.000 1.203 156 Y CB -1.064 37.239 38.460 -0.261 0.000 0.977 156 Y HN 0.403 nan 8.280 nan 0.000 0.529 157 N N 0.408 118.378 118.700 -1.216 0.000 2.216 157 N HA -0.113 4.626 4.740 -0.000 0.000 0.183 157 N C 1.286 176.553 175.510 -0.406 0.000 1.017 157 N CA 1.374 53.877 53.050 -0.912 0.000 0.861 157 N CB -0.290 37.583 38.487 -1.022 0.000 0.986 157 N HN 0.384 nan 8.380 nan 0.000 0.428 158 L N 0.548 121.574 121.223 -0.329 0.000 2.354 158 L HA 0.152 4.491 4.340 -0.000 0.000 0.212 158 L C 0.308 177.101 176.870 -0.128 0.000 1.091 158 L CA 0.557 55.283 54.840 -0.190 0.000 0.828 158 L CB -0.815 41.147 42.059 -0.162 0.000 0.973 158 L HN 0.317 nan 8.230 nan 0.000 0.461 159 D N -1.460 118.865 120.400 -0.126 0.000 2.356 159 D HA -0.009 4.631 4.640 -0.000 0.000 0.258 159 D C 0.137 176.403 176.300 -0.058 0.000 1.279 159 D CA 0.040 54.001 54.000 -0.065 0.000 1.016 159 D CB 0.207 40.983 40.800 -0.041 0.000 1.107 159 D HN 0.041 nan 8.370 nan 0.000 0.544 160 D N -1.512 118.861 120.400 -0.045 0.000 2.395 160 D HA 0.208 4.848 4.640 -0.000 0.000 0.213 160 D C -0.084 176.166 176.300 -0.085 0.000 1.110 160 D CA -0.236 53.730 54.000 -0.058 0.000 0.835 160 D CB -0.286 40.484 40.800 -0.050 0.000 0.965 160 D HN 0.321 nan 8.370 nan 0.000 0.505 161 I N 1.145 121.668 120.570 -0.079 0.000 2.331 161 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 161 I C 0.473 176.570 176.117 -0.033 0.000 0.998 161 I CA -0.818 60.435 61.300 -0.078 0.000 1.267 161 I CB 1.133 39.096 38.000 -0.061 0.000 1.386 161 I HN -0.319 nan 8.210 nan 0.000 0.476 162 E N 5.969 126.160 120.200 -0.016 0.000 2.343 162 E HA 0.428 4.778 4.350 -0.000 0.000 0.269 162 E C -0.705 175.912 176.600 0.028 0.000 1.047 162 E CA -0.173 56.236 56.400 0.014 0.000 0.874 162 E CB 0.813 30.535 29.700 0.037 0.000 1.033 162 E HN 0.356 nan 8.360 nan 0.000 0.409 163 R N 2.152 122.660 120.500 0.014 0.000 2.686 163 R HA 0.593 4.933 4.340 -0.000 0.000 0.283 163 R C -0.746 175.586 176.300 0.052 0.000 0.978 163 R CA -0.729 55.389 56.100 0.029 0.000 0.897 163 R CB 1.332 31.520 30.300 -0.188 0.000 1.192 163 R HN 0.345 nan 8.270 nan 0.000 0.457 164 L N 1.465 122.761 121.223 0.122 0.000 2.341 164 L HA 0.767 5.107 4.340 -0.000 0.000 0.267 164 L C -0.794 176.154 176.870 0.130 0.000 1.009 164 L CA -1.317 53.551 54.840 0.047 0.000 0.819 164 L CB 2.162 44.169 42.059 -0.087 0.000 1.323 164 L HN 0.308 nan 8.230 nan 0.000 0.425 165 V N 1.016 120.973 119.914 0.072 0.000 2.577 165 V HA 0.827 4.947 4.120 -0.000 0.000 0.303 165 V C -0.403 175.663 176.094 -0.046 0.000 1.042 165 V CA -0.263 62.038 62.300 0.002 0.000 0.872 165 V CB 1.689 33.499 31.823 -0.021 0.000 0.998 165 V HN 0.879 nan 8.190 nan 0.000 0.423 166 A N 6.325 129.070 122.820 -0.125 0.000 2.331 166 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 166 A C -1.111 176.337 177.584 -0.226 0.000 1.142 166 A CA -0.283 51.715 52.037 -0.066 0.000 0.812 166 A CB 0.381 19.357 19.000 -0.041 0.000 1.074 166 A HN 0.964 nan 8.150 nan 0.000 0.497 167 Y N 0.585 120.831 120.300 -0.090 0.000 2.429 167 Y HA 0.535 5.086 4.550 0.000 0.000 0.342 167 Y C 0.107 175.928 175.900 -0.131 0.000 1.004 167 Y CA -0.887 57.139 58.100 -0.123 0.000 1.075 167 Y CB 2.273 40.676 38.460 -0.095 0.000 1.214 167 Y HN 0.528 nan 8.280 nan 0.000 0.455 168 V N 3.580 123.477 119.914 -0.029 0.000 2.483 168 V HA 0.449 4.569 4.120 -0.000 0.000 0.297 168 V C -0.525 175.546 176.094 -0.037 0.000 1.027 168 V CA -0.731 61.549 62.300 -0.033 0.000 0.855 168 V CB 1.037 32.862 31.823 0.003 0.000 0.995 168 V HN 1.010 nan 8.190 nan 0.000 0.424 169 N N 4.613 123.262 118.700 -0.084 0.000 2.815 169 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 169 N C 0.201 175.717 175.510 0.010 0.000 1.110 169 N CA 1.024 54.040 53.050 -0.057 0.000 0.699 169 N CB -1.568 36.951 38.487 0.054 0.000 1.040 169 N HN 1.191 nan 8.380 nan 0.000 0.555 170 H N -3.291 115.816 119.070 0.061 0.000 3.010 170 H HA -0.217 4.338 4.556 -0.000 0.000 0.272 170 H C -0.293 175.143 175.328 0.180 0.000 1.151 170 H CA 1.494 57.579 56.048 0.062 0.000 1.159 170 H CB -0.734 29.024 29.762 -0.006 0.000 1.295 170 H HN 0.319 nan 8.280 nan 0.000 0.344 171 Q N 0.776 120.696 119.800 0.199 0.000 2.312 171 Q HA 0.335 4.675 4.340 -0.000 0.000 0.263 171 Q C -2.425 173.487 176.000 -0.148 0.000 0.995 171 Q CA -2.423 53.410 55.803 0.050 0.000 0.853 171 Q CB 1.571 30.261 28.738 -0.079 0.000 1.300 171 Q HN 0.137 nan 8.270 nan 0.000 0.448 172 P HA 0.097 nan 4.420 nan 0.000 0.271 172 P C -0.073 176.922 177.300 -0.508 0.000 1.220 172 P CA 0.054 62.732 63.100 -0.703 0.000 0.768 172 P CB 1.114 32.499 31.700 -0.525 0.000 0.848 173 V N 1.826 121.434 119.914 -0.510 0.000 3.623 173 V HA 0.391 4.510 4.120 -0.000 0.000 0.283 173 V C 0.408 176.307 176.094 -0.325 0.000 1.643 173 V CA 0.566 62.578 62.300 -0.480 0.000 1.121 173 V CB 0.772 32.204 31.823 -0.652 0.000 0.933 173 V HN 0.875 nan 8.190 nan 0.000 0.420 174 G N 1.090 109.710 108.800 -0.300 0.000 2.633 174 G HA2 0.606 4.566 3.960 -0.000 0.000 0.299 174 G HA3 0.606 4.566 3.960 -0.000 0.000 0.299 174 G C -1.506 173.294 174.900 -0.166 0.000 1.501 174 G CA -0.133 44.830 45.100 -0.228 0.000 0.887 174 G HN 0.357 nan 8.290 nan 0.000 0.561 175 I N -1.608 118.885 120.570 -0.129 0.000 3.174 175 I HA 0.948 5.118 4.170 -0.000 0.000 0.313 175 I C -1.448 174.804 176.117 0.225 0.000 1.155 175 I CA -1.548 59.751 61.300 -0.002 0.000 0.977 175 I CB 2.182 40.013 38.000 -0.281 0.000 1.248 175 I HN 0.745 nan 8.210 nan 0.000 0.453 176 V N 1.551 121.662 119.914 0.327 0.000 3.098 176 V HA 0.423 4.543 4.120 -0.000 0.000 0.294 176 V C -1.878 174.416 176.094 0.332 0.000 1.351 176 V CA -0.280 62.245 62.300 0.376 0.000 0.999 176 V CB 2.464 34.489 31.823 0.337 0.000 1.104 176 V HN 0.926 nan 8.190 nan 0.000 0.438 177 D N 4.133 124.715 120.400 0.304 0.000 2.229 177 D HA 0.719 5.359 4.640 -0.000 0.000 0.249 177 D C -0.707 175.673 176.300 0.132 0.000 1.027 177 D CA 0.206 54.338 54.000 0.219 0.000 0.923 177 D CB 2.053 42.993 40.800 0.233 0.000 1.174 177 D HN 0.461 nan 8.370 nan 0.000 0.443 178 I N 1.933 122.548 120.570 0.076 0.000 2.499 178 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 178 I C -0.250 175.854 176.117 -0.023 0.000 1.048 178 I CA -0.563 60.761 61.300 0.040 0.000 1.062 178 I CB 1.643 39.678 38.000 0.058 0.000 1.238 178 I HN 0.080 nan 8.210 nan 0.000 0.426 182 D N 0.310 120.712 120.400 0.003 0.000 2.126 182 D HA -0.140 4.500 4.640 -0.000 0.000 0.190 182 D C 1.786 178.085 176.300 -0.001 0.000 1.001 182 D CA 1.659 55.660 54.000 0.001 0.000 0.841 182 D CB 0.210 41.013 40.800 0.005 0.000 0.949 182 D HN 0.283 nan 8.370 nan 0.000 0.446 183 K N -0.989 119.412 120.400 0.001 0.000 2.276 183 K HA 0.143 4.463 4.320 -0.000 0.000 0.198 183 K C 0.716 177.313 176.600 -0.005 0.000 1.052 183 K CA 0.600 56.886 56.287 -0.002 0.000 0.984 183 K CB 0.328 32.828 32.500 -0.000 0.000 0.836 183 K HN 0.360 nan 8.250 nan 0.000 0.490 184 T N -0.752 113.801 114.554 -0.002 0.000 2.883 184 T HA 0.636 4.986 4.350 -0.000 0.000 0.301 184 T C -0.435 174.264 174.700 -0.002 0.000 1.158 184 T CA -1.136 60.961 62.100 -0.004 0.000 1.007 184 T CB 1.640 70.506 68.868 -0.003 0.000 1.186 184 T HN 0.067 nan 8.240 nan 0.000 0.499 185 I N -1.414 119.155 120.570 -0.001 0.000 2.441 185 I HA 0.799 4.969 4.170 -0.000 0.000 0.295 185 I C -0.378 175.745 176.117 0.010 0.000 0.994 185 I CA -0.804 60.497 61.300 0.002 0.000 1.144 185 I CB 1.872 39.875 38.000 0.005 0.000 1.314 185 I HN 0.929 nan 8.210 nan 0.000 0.445 186 E N 5.900 126.106 120.200 0.009 0.000 2.199 186 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 186 E C -1.311 175.306 176.600 0.028 0.000 0.899 186 E CA -0.917 55.495 56.400 0.021 0.000 0.772 186 E CB 1.451 31.171 29.700 0.033 0.000 1.155 186 E HN 0.608 nan 8.360 nan 0.000 0.408 187 I N 3.318 123.904 120.570 0.027 0.000 2.428 187 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 187 I C -0.073 176.085 176.117 0.068 0.000 1.019 187 I CA -0.162 61.158 61.300 0.033 0.000 1.351 187 I CB 1.016 38.997 38.000 -0.032 0.000 1.412 187 I HN 0.628 nan 8.210 nan 0.000 0.513 188 D N 2.333 122.809 120.400 0.126 0.000 2.654 188 D HA 0.519 5.159 4.640 -0.000 0.000 0.231 188 D C 0.309 176.749 176.300 0.233 0.000 1.239 188 D CA 0.337 54.433 54.000 0.160 0.000 0.790 188 D CB 1.769 42.658 40.800 0.149 0.000 1.480 188 D HN 0.729 nan 8.370 nan 0.000 0.442 189 G N 1.469 110.395 108.800 0.209 0.000 2.225 189 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 189 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 189 G C 0.104 175.277 174.900 0.456 0.000 1.024 189 G CA 0.255 45.506 45.100 0.252 0.000 0.784 189 G HN 0.384 nan 8.290 nan 0.000 0.507 190 F N 1.272 121.357 119.950 0.226 0.000 2.538 190 F HA 0.508 5.035 4.527 -0.000 0.000 0.371 190 F C 0.734 176.707 175.800 0.290 0.000 1.087 190 F CA 0.054 58.188 58.000 0.223 0.000 1.250 190 F CB 0.813 39.931 39.000 0.196 0.000 1.110 190 F HN 0.556 nan 8.300 nan 0.000 0.570 191 G N 4.793 113.362 108.800 -0.384 0.000 2.755 191 G HA2 0.546 4.506 3.960 -0.000 0.000 0.297 191 G HA3 0.546 4.506 3.960 -0.000 0.000 0.297 191 G C -2.112 172.414 174.900 -0.622 0.000 1.441 191 G CA -0.308 44.471 45.100 -0.535 0.000 0.964 191 G HN 1.167 nan 8.290 nan 0.000 0.540 192 V N 0.339 119.925 119.914 -0.546 0.000 2.789 192 V HA 0.810 4.930 4.120 -0.000 0.000 0.311 192 V C 0.161 176.093 176.094 -0.270 0.000 1.073 192 V CA -1.200 60.880 62.300 -0.366 0.000 0.921 192 V CB 1.341 32.998 31.823 -0.277 0.000 1.009 192 V HN 0.822 nan 8.190 nan 0.000 0.426 193 L N 2.697 123.808 121.223 -0.186 0.000 2.516 193 L HA 0.177 4.517 4.340 -0.000 0.000 0.288 193 L C 1.919 178.809 176.870 0.034 0.000 1.246 193 L CA 0.357 55.158 54.840 -0.066 0.000 0.844 193 L CB 0.100 42.189 42.059 0.050 0.000 1.106 193 L HN 0.816 nan 8.230 nan 0.000 0.509 194 E N 1.147 121.354 120.200 0.012 0.000 2.077 194 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 194 E C 1.633 178.236 176.600 0.006 0.000 0.989 194 E CA 1.427 57.825 56.400 -0.003 0.000 0.800 194 E CB 0.122 29.811 29.700 -0.018 0.000 0.746 194 E HN 0.600 nan 8.360 nan 0.000 0.452 195 E N -0.432 119.749 120.200 -0.031 0.000 2.409 195 E HA -0.109 4.241 4.350 -0.000 0.000 0.198 195 E C 0.687 176.967 176.600 -0.533 0.000 1.024 195 E CA 0.713 56.902 56.400 -0.353 0.000 0.861 195 E CB -0.049 29.261 29.700 -0.651 0.000 0.788 195 E HN 0.235 nan 8.360 nan 0.000 0.521 196 F N -0.681 119.254 119.950 -0.026 0.000 2.683 196 F HA 0.238 4.765 4.527 -0.000 0.000 0.306 196 F C 1.586 177.351 175.800 -0.058 0.000 1.102 196 F CA -0.247 57.734 58.000 -0.032 0.000 1.244 196 F CB 0.412 39.380 39.000 -0.053 0.000 1.029 196 F HN -0.093 nan 8.300 nan 0.000 0.545 197 Q N -0.287 119.525 119.800 0.019 0.000 2.369 197 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 197 Q C 0.493 176.220 176.000 -0.455 0.000 0.963 197 Q CA 0.911 56.583 55.803 -0.217 0.000 0.894 197 Q CB 0.075 28.633 28.738 -0.300 0.000 0.965 197 Q HN 0.558 nan 8.270 nan 0.000 0.475 198 H N -0.926 118.137 119.070 -0.012 0.000 2.492 198 H HA 0.209 4.765 4.556 -0.000 0.000 0.264 198 H C 0.396 175.728 175.328 0.006 0.000 1.150 198 H CA 0.048 56.089 56.048 -0.011 0.000 0.962 198 H CB 0.720 30.464 29.762 -0.029 0.000 1.766 198 H HN 0.306 nan 8.280 nan 0.000 0.589 199 Q N -0.611 119.228 119.800 0.066 0.000 2.280 199 Q HA 0.230 4.570 4.340 -0.000 0.000 0.244 199 Q C 1.146 177.184 176.000 0.063 0.000 0.847 199 Q CA 0.381 56.228 55.803 0.072 0.000 0.945 199 Q CB 1.979 30.771 28.738 0.089 0.000 1.115 199 Q HN 0.494 nan 8.270 nan 0.000 0.513 200 G N 0.961 109.793 108.800 0.055 0.000 2.192 200 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.193 200 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.193 200 G C 0.632 175.582 174.900 0.082 0.000 0.999 200 G CA 0.097 45.236 45.100 0.064 0.000 0.659 200 G HN 0.158 nan 8.290 nan 0.000 0.503 201 I N 1.911 122.528 120.570 0.079 0.000 2.091 201 I HA 0.001 4.171 4.170 -0.000 0.000 0.239 201 I C 3.097 179.303 176.117 0.148 0.000 1.061 201 I CA 2.542 63.895 61.300 0.088 0.000 1.317 201 I CB -0.932 37.104 38.000 0.059 0.000 1.031 201 I HN 0.296 nan 8.210 nan 0.000 0.401 202 G N -0.319 108.586 108.800 0.176 0.000 2.597 202 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.222 202 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.222 202 G C 1.702 176.788 174.900 0.310 0.000 1.135 202 G CA 1.568 46.926 45.100 0.429 0.000 0.759 202 G HN 0.495 nan 8.290 nan 0.000 0.595 203 S N 0.229 116.032 115.700 0.171 0.000 2.414 203 S HA 0.034 4.503 4.470 -0.000 0.000 0.227 203 S C 2.023 176.685 174.600 0.103 0.000 1.022 203 S CA 1.151 59.423 58.200 0.120 0.000 0.958 203 S CB -0.011 63.245 63.200 0.092 0.000 0.797 203 S HN 0.387 nan 8.310 nan 0.000 0.493 204 E N 1.962 122.228 120.200 0.110 0.000 2.150 204 E HA 0.029 4.378 4.350 -0.000 0.000 0.193 204 E C 1.713 178.389 176.600 0.127 0.000 0.985 204 E CA 0.780 57.245 56.400 0.108 0.000 0.814 204 E CB -0.454 29.306 29.700 0.099 0.000 0.752 204 E HN 0.540 nan 8.360 nan 0.000 0.466 205 I N 0.721 121.366 120.570 0.125 0.000 2.179 205 I HA -0.322 3.848 4.170 -0.000 0.000 0.242 205 I C 2.334 178.497 176.117 0.075 0.000 1.088 205 I CA 1.100 62.463 61.300 0.105 0.000 1.357 205 I CB -0.487 37.603 38.000 0.150 0.000 1.051 205 I HN 0.160 nan 8.210 nan 0.000 0.409 206 Q N 1.053 120.861 119.800 0.012 0.000 2.062 206 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 206 Q C 2.487 178.524 176.000 0.061 0.000 0.996 206 Q CA 2.180 57.989 55.803 0.012 0.000 0.859 206 Q CB -0.796 27.967 28.738 0.041 0.000 0.920 206 Q HN 0.608 nan 8.270 nan 0.000 0.415 207 A N 0.426 123.292 122.820 0.077 0.000 1.917 207 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 207 A C 2.024 179.667 177.584 0.098 0.000 1.182 207 A CA 1.709 53.788 52.037 0.070 0.000 0.633 207 A CB -1.043 17.999 19.000 0.070 0.000 0.819 207 A HN 0.504 nan 8.150 nan 0.000 0.448 208 Y N 0.146 120.455 120.300 0.016 0.000 2.200 208 Y HA -0.158 4.392 4.550 -0.000 0.000 0.290 208 Y C 2.370 178.277 175.900 0.012 0.000 1.137 208 Y CA 1.811 59.923 58.100 0.020 0.000 1.163 208 Y CB -0.110 38.372 38.460 0.036 0.000 0.988 208 Y HN 0.083 nan 8.280 nan 0.000 0.518 209 V N 0.250 120.334 119.914 0.284 0.000 2.332 209 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 209 V C 2.596 178.720 176.094 0.050 0.000 1.055 209 V CA 1.925 64.323 62.300 0.164 0.000 1.038 209 V CB -1.543 30.342 31.823 0.103 0.000 0.651 209 V HN 0.675 nan 8.190 nan 0.000 0.450 210 G N -0.305 108.510 108.800 0.025 0.000 2.514 210 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 210 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 210 G C 1.101 175.977 174.900 -0.039 0.000 1.198 210 G CA 0.501 45.591 45.100 -0.017 0.000 0.780 210 G HN 0.411 nan 8.290 nan 0.000 0.565 214 N N -0.415 118.264 118.700 -0.035 0.000 2.213 214 N HA -0.282 4.458 4.740 -0.000 0.000 0.179 214 N C 0.759 176.251 175.510 -0.030 0.000 0.626 214 N CA 2.063 55.093 53.050 -0.033 0.000 1.436 214 N CB -1.080 37.390 38.487 -0.027 0.000 1.439 214 N HN 0.667 nan 8.380 nan 0.000 0.407 215 E N 1.927 122.112 120.200 -0.025 0.000 2.498 215 E HA 0.197 4.547 4.350 -0.000 0.000 0.203 215 E C -0.174 176.411 176.600 -0.024 0.000 1.013 215 E CA -0.081 56.304 56.400 -0.025 0.000 0.927 215 E CB 0.353 30.041 29.700 -0.021 0.000 1.012 215 E HN 0.262 nan 8.360 nan 0.000 0.482 216 R N 2.442 122.929 120.500 -0.022 0.000 2.522 216 R HA 0.093 4.433 4.340 -0.000 0.000 0.284 216 R C -2.151 174.134 176.300 -0.026 0.000 1.032 216 R CA -1.231 54.857 56.100 -0.020 0.000 1.049 216 R CB 0.024 30.315 30.300 -0.015 0.000 0.956 216 R HN 0.155 nan 8.270 nan 0.000 0.422 217 P HA -0.029 nan 4.420 nan 0.000 0.269 217 P C -0.682 176.603 177.300 -0.024 0.000 1.215 217 P CA -0.103 62.976 63.100 -0.034 0.000 0.780 217 P CB 0.850 32.530 31.700 -0.033 0.000 0.898 218 V N 4.169 124.066 119.914 -0.028 0.000 2.495 218 V HA 0.654 4.774 4.120 -0.000 0.000 0.298 218 V C -0.274 175.857 176.094 0.061 0.000 1.031 218 V CA -0.870 61.434 62.300 0.007 0.000 0.871 218 V CB 0.722 32.550 31.823 0.008 0.000 0.988 218 V HN 0.513 nan 8.190 nan 0.000 0.432 219 I N 6.033 126.640 120.570 0.061 0.000 2.892 219 I HA 0.839 5.009 4.170 -0.000 0.000 0.306 219 I C -1.687 174.442 176.117 0.020 0.000 1.078 219 I CA -1.005 60.329 61.300 0.056 0.000 1.032 219 I CB 2.364 40.359 38.000 -0.009 0.000 1.229 219 I HN 0.799 nan 8.210 nan 0.000 0.435 220 L N 3.214 124.422 121.223 -0.026 0.000 2.622 220 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 220 L C -0.919 175.933 176.870 -0.030 0.000 0.996 220 L CA -0.767 54.038 54.840 -0.058 0.000 0.858 220 L CB 0.836 42.791 42.059 -0.173 0.000 1.449 220 L HN 0.660 nan 8.230 nan 0.000 0.411 221 V N -0.925 119.002 119.914 0.022 0.000 2.532 221 V HA 1.010 5.130 4.120 -0.000 0.000 0.295 221 V C 0.285 176.468 176.094 0.147 0.000 1.041 221 V CA -0.017 62.339 62.300 0.092 0.000 0.926 221 V CB 0.805 32.710 31.823 0.137 0.000 0.992 221 V HN 1.385 nan 8.190 nan 0.000 0.457 222 A N 2.620 125.588 122.820 0.247 0.000 2.401 222 A HA 0.683 5.003 4.320 -0.000 0.000 0.310 222 A C -0.607 177.129 177.584 0.252 0.000 1.075 222 A CA -0.632 51.561 52.037 0.260 0.000 0.746 222 A CB 1.462 20.660 19.000 0.330 0.000 1.277 222 A HN 1.027 nan 8.150 nan 0.000 0.425 223 D N 1.195 121.710 120.400 0.192 0.000 2.455 223 D HA 0.347 4.987 4.640 -0.000 0.000 0.241 223 D C 1.595 177.997 176.300 0.170 0.000 1.138 223 D CA 1.312 55.416 54.000 0.174 0.000 0.877 223 D CB 1.074 41.949 40.800 0.127 0.000 1.187 223 D HN 0.531 nan 8.370 nan 0.000 0.451 224 G N 3.212 112.101 108.800 0.148 0.000 2.505 224 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 224 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 224 G C 1.180 176.127 174.900 0.077 0.000 1.145 224 G CA 0.719 45.884 45.100 0.108 0.000 0.761 224 G HN 0.516 nan 8.290 nan 0.000 0.571 225 K N 0.680 121.116 120.400 0.060 0.000 2.522 225 K HA 0.152 4.471 4.320 -0.000 0.000 0.194 225 K C 0.422 177.042 176.600 0.034 0.000 1.026 225 K CA -0.260 56.049 56.287 0.036 0.000 1.119 225 K CB 0.210 32.725 32.500 0.025 0.000 0.856 225 K HN 0.197 nan 8.250 nan 0.000 0.513 226 D N -0.329 120.103 120.400 0.054 0.000 2.368 226 D HA -0.012 4.628 4.640 -0.000 0.000 0.240 226 D C 0.820 177.119 176.300 -0.002 0.000 1.169 226 D CA 0.433 54.456 54.000 0.038 0.000 0.906 226 D CB 1.262 42.110 40.800 0.079 0.000 1.187 226 D HN 0.106 nan 8.370 nan 0.000 0.435 227 T N 1.174 115.709 114.554 -0.032 0.000 2.818 227 T HA 0.060 4.410 4.350 -0.000 0.000 0.246 227 T C 1.935 176.563 174.700 -0.121 0.000 1.036 227 T CA 1.034 63.098 62.100 -0.060 0.000 1.160 227 T CB -0.673 68.158 68.868 -0.062 0.000 0.869 227 T HN 0.491 nan 8.240 nan 0.000 0.419 228 A N 2.550 125.258 122.820 -0.186 0.000 2.016 228 A HA -0.358 3.962 4.320 -0.000 0.000 0.225 228 A C 2.181 179.408 177.584 -0.595 0.000 1.230 228 A CA 2.494 54.276 52.037 -0.426 0.000 0.678 228 A CB -1.019 17.745 19.000 -0.393 0.000 0.826 228 A HN 0.485 nan 8.150 nan 0.000 0.484 229 K N -0.069 120.188 120.400 -0.237 0.000 2.013 229 K HA -0.231 4.089 4.320 -0.000 0.000 0.225 229 K C 0.336 176.841 176.600 -0.159 0.000 1.056 229 K CA 1.957 58.175 56.287 -0.116 0.000 0.971 229 K CB -0.751 31.753 32.500 0.007 0.000 0.731 229 K HN 0.568 nan 8.250 nan 0.000 0.450 233 L N 1.102 122.397 121.223 0.120 0.000 2.046 233 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 233 L C 2.255 179.205 176.870 0.132 0.000 1.077 233 L CA 1.834 56.756 54.840 0.137 0.000 0.747 233 L CB -0.908 41.203 42.059 0.087 0.000 0.896 233 L HN 0.213 nan 8.230 nan 0.000 0.432 234 R N -0.999 119.560 120.500 0.097 0.000 2.115 234 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 234 R C 2.150 178.509 176.300 0.098 0.000 1.100 234 R CA 0.881 57.028 56.100 0.079 0.000 0.980 234 R CB -0.054 30.277 30.300 0.051 0.000 0.875 234 R HN 0.527 nan 8.270 nan 0.000 0.445 235 Q N -1.169 118.720 119.800 0.148 0.000 2.224 235 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 235 Q C 0.830 176.899 176.000 0.116 0.000 0.970 235 Q CA 1.076 56.975 55.803 0.161 0.000 0.865 235 Q CB 0.485 29.385 28.738 0.269 0.000 0.922 235 Q HN 0.567 nan 8.270 nan 0.000 0.445 236 G N -0.623 108.270 108.800 0.155 0.000 2.148 236 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.157 236 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.157 236 G C -0.591 174.348 174.900 0.065 0.000 1.012 236 G CA -0.723 44.426 45.100 0.081 0.000 0.677 236 G HN 0.204 nan 8.290 nan 0.000 0.506 237 Y N 0.318 120.670 120.300 0.087 0.000 2.511 237 Y HA 0.362 4.912 4.550 -0.000 0.000 0.332 237 Y C 1.158 177.179 175.900 0.202 0.000 1.177 237 Y CA 0.506 58.672 58.100 0.110 0.000 1.422 237 Y CB 1.395 39.896 38.460 0.068 0.000 1.271 237 Y HN 0.478 nan 8.280 nan 0.000 0.550 238 V N 5.309 125.416 119.914 0.322 0.000 2.465 238 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 238 V C -0.919 175.370 176.094 0.326 0.000 1.045 238 V CA -1.017 61.451 62.300 0.279 0.000 0.938 238 V CB 0.593 32.497 31.823 0.135 0.000 0.986 238 V HN 0.635 nan 8.190 nan 0.000 0.467 239 Y N 4.514 124.935 120.300 0.202 0.000 2.465 239 Y HA 0.348 4.898 4.550 -0.000 0.000 0.331 239 Y C 1.062 176.905 175.900 -0.095 0.000 1.102 239 Y CA 0.394 58.469 58.100 -0.041 0.000 1.358 239 Y CB 1.640 40.151 38.460 0.085 0.000 1.213 239 Y HN 0.910 nan 8.280 nan 0.000 0.525 240 Q N 3.940 123.261 119.800 -0.798 0.000 2.423 240 Q HA 0.416 4.756 4.340 -0.000 0.000 0.231 240 Q C 0.278 175.845 176.000 -0.721 0.000 0.894 240 Q CA 0.761 56.206 55.803 -0.597 0.000 0.938 240 Q CB 0.921 29.390 28.738 -0.449 0.000 1.079 240 Q HN 1.039 nan 8.270 nan 0.000 0.552 241 G N -1.073 107.109 108.800 -1.030 0.000 2.345 241 G HA2 0.304 4.264 3.960 -0.000 0.000 0.285 241 G HA3 0.304 4.264 3.960 -0.000 0.000 0.285 241 G C -1.665 173.230 174.900 -0.007 0.000 1.297 241 G CA -0.405 44.382 45.100 -0.522 0.000 0.875 241 G HN 0.259 nan 8.290 nan 0.000 0.506 242 F N -1.204 118.844 119.950 0.164 0.000 2.650 242 F HA 0.944 5.471 4.527 -0.000 0.000 0.320 242 F C -0.676 175.116 175.800 -0.013 0.000 1.091 242 F CA -1.402 56.708 58.000 0.184 0.000 0.962 242 F CB 2.007 41.060 39.000 0.088 0.000 1.363 242 F HN 0.502 nan 8.300 nan 0.000 0.482 243 K N 1.276 121.749 120.400 0.122 0.000 2.468 243 K HA 0.366 4.686 4.320 -0.000 0.000 0.252 243 K C -1.979 174.734 176.600 0.189 0.000 0.932 243 K CA -0.794 55.499 56.287 0.011 0.000 0.794 243 K CB 2.368 34.663 32.500 -0.342 0.000 1.241 243 K HN 0.658 nan 8.250 nan 0.000 0.428 244 Y N 3.010 123.525 120.300 0.358 0.000 2.309 244 Y HA 0.126 4.676 4.550 -0.000 0.000 0.327 244 Y C 0.859 177.035 175.900 0.460 0.000 1.172 244 Y CA 0.314 58.589 58.100 0.292 0.000 1.280 244 Y CB 0.722 39.237 38.460 0.092 0.000 1.234 244 Y HN 0.525 nan 8.280 nan 0.000 0.512 245 H N 2.447 121.769 119.070 0.420 0.000 2.985 245 H HA 0.743 5.299 4.556 -0.000 0.000 0.360 245 H C -1.352 174.210 175.328 0.389 0.000 1.221 245 H CA -1.370 54.933 56.048 0.424 0.000 1.121 245 H CB 1.720 31.645 29.762 0.273 0.000 1.854 245 H HN 0.698 nan 8.280 nan 0.000 0.551 246 I N -0.439 120.388 120.570 0.428 0.000 2.802 246 I HA 0.667 4.837 4.170 -0.000 0.000 0.298 246 I C -1.953 174.496 176.117 0.553 0.000 1.176 246 I CA -1.250 60.276 61.300 0.376 0.000 1.025 246 I CB 2.742 40.919 38.000 0.295 0.000 1.243 246 I HN 0.407 nan 8.210 nan 0.000 0.424 247 L N 3.926 125.475 121.223 0.543 0.000 2.455 247 L HA 0.590 4.929 4.340 -0.000 0.000 0.264 247 L C -1.335 175.671 176.870 0.228 0.000 0.968 247 L CA -0.277 54.803 54.840 0.399 0.000 0.827 247 L CB 2.002 44.144 42.059 0.137 0.000 1.317 247 L HN 0.806 nan 8.230 nan 0.000 0.407 248 K N 3.297 123.692 120.400 -0.009 0.000 2.450 248 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 248 K C 0.112 176.629 176.600 -0.139 0.000 0.953 248 K CA -0.271 55.847 56.287 -0.283 0.000 0.844 248 K CB 1.518 33.553 32.500 -0.774 0.000 1.103 248 K HN 0.807 nan 8.250 nan 0.000 0.429 249 E N 1.684 121.805 120.200 -0.132 0.000 2.152 249 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 249 E C -0.264 176.371 176.600 0.059 0.000 0.983 249 E CA 0.727 57.065 56.400 -0.105 0.000 0.818 249 E CB 0.272 29.920 29.700 -0.087 0.000 0.758 249 E HN 0.446 nan 8.360 nan 0.000 0.467 250 N N 0.802 119.513 118.700 0.017 0.000 2.483 250 N HA 0.231 4.971 4.740 -0.000 0.000 0.267 250 N C -0.328 175.180 175.510 -0.003 0.000 0.998 250 N CA -0.240 52.837 53.050 0.045 0.000 0.918 250 N CB 1.802 40.304 38.487 0.025 0.000 1.215 250 N HN -0.031 nan 8.380 nan 0.000 0.500 251 I N 0.000 120.590 120.570 0.033 0.000 2.984 251 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 251 I CA 0.000 61.302 61.300 0.003 0.000 1.566 251 I CB 0.000 38.029 38.000 0.049 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494