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 3p52_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXDWQKITEK XCDFIQEKVK NSQSQGVVLG LSGGIDSALV ATLCKRALKE DATA SEQUENCE NVFALLXPTQ ISNKANLEDA LRLCADLNLE YKIIEIQSIL DAFIKQSENT DATA SEQUENCE TLVSLGNFAA RIRXSLLYDY SALKNSLVIG TSNKSELLLG YGTIYGDLAC DATA SEQUENCE AFNPIGSLYK SEIYALAKYL NLHENFIKKX XXXXXXXXXX XXXXXXFSYT DATA SEQUENCE KIDEGLKALE TNDEKLLRTL DPSLIAXLKN RXQKNAFKGK XPEILE 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 0.000 177.607 177.584 0.039 0.000 1.274 0 A CA 0.000 52.211 52.037 0.289 0.000 0.836 0 A CB 0.000 19.102 19.000 0.170 0.000 0.831 3 W N 1.692 122.757 121.300 -0.392 0.000 2.388 3 W HA -0.061 4.599 4.660 -0.000 0.000 0.294 3 W C 2.385 178.507 176.519 -0.662 0.000 1.212 3 W CA 0.448 57.409 57.345 -0.641 0.000 1.271 3 W CB 0.016 28.810 29.460 -1.110 0.000 1.126 3 W HN 0.457 nan 8.180 nan 0.000 0.535 4 Q N 1.425 120.975 119.800 -0.418 0.000 2.096 4 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 4 Q C 2.308 178.294 176.000 -0.022 0.000 0.982 4 Q CA 1.806 57.552 55.803 -0.094 0.000 0.850 4 Q CB -0.236 28.527 28.738 0.042 0.000 0.901 4 Q HN 0.248 nan 8.270 nan 0.000 0.422 5 K N 0.072 120.433 120.400 -0.064 0.000 2.062 5 K HA -0.084 4.236 4.320 0.000 0.000 0.205 5 K C 2.055 178.642 176.600 -0.021 0.000 1.051 5 K CA 0.875 57.140 56.287 -0.036 0.000 0.941 5 K CB -0.057 32.407 32.500 -0.061 0.000 0.719 5 K HN 0.252 nan 8.250 nan 0.000 0.440 6 I N 0.840 121.391 120.570 -0.032 0.000 2.226 6 I HA -0.283 3.887 4.170 0.000 0.000 0.245 6 I C 2.072 178.222 176.117 0.055 0.000 1.100 6 I CA 1.397 62.709 61.300 0.019 0.000 1.374 6 I CB -0.255 37.791 38.000 0.075 0.000 1.057 6 I HN 0.243 nan 8.210 nan 0.000 0.413 7 T N -0.270 114.328 114.554 0.074 0.000 2.684 7 T HA -0.260 4.090 4.350 0.000 0.000 0.267 7 T C 1.822 176.573 174.700 0.085 0.000 1.036 7 T CA 1.557 63.717 62.100 0.100 0.000 1.148 7 T CB -0.235 68.732 68.868 0.165 0.000 0.863 7 T HN 0.391 nan 8.240 nan 0.000 0.436 8 E N 0.556 120.798 120.200 0.071 0.000 2.106 8 E HA -0.036 4.314 4.350 0.000 0.000 0.192 8 E C 1.239 177.876 176.600 0.061 0.000 0.984 8 E CA 0.613 57.051 56.400 0.064 0.000 0.806 8 E CB 0.119 29.851 29.700 0.052 0.000 0.750 8 E HN 0.345 nan 8.360 nan 0.000 0.458 12 D N 1.319 121.778 120.400 0.099 0.000 2.106 12 D HA -0.146 4.495 4.640 0.000 0.000 0.191 12 D C 1.472 177.824 176.300 0.086 0.000 0.997 12 D CA 1.715 55.762 54.000 0.078 0.000 0.834 12 D CB -0.391 40.456 40.800 0.079 0.000 0.956 12 D HN 0.510 nan 8.370 nan 0.000 0.448 13 F N 1.018 120.953 119.950 -0.025 0.000 2.095 13 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 13 F C 2.182 177.907 175.800 -0.124 0.000 1.104 13 F CA 1.123 59.084 58.000 -0.064 0.000 1.232 13 F CB -0.341 38.645 39.000 -0.023 0.000 0.987 13 F HN -0.094 nan 8.300 nan 0.000 0.475 14 I N 0.260 120.829 120.570 -0.001 0.000 2.142 14 I HA -0.354 3.816 4.170 0.000 0.000 0.240 14 I C 2.473 178.486 176.117 -0.173 0.000 1.078 14 I CA 1.735 62.995 61.300 -0.066 0.000 1.343 14 I CB -0.700 37.410 38.000 0.183 0.000 1.046 14 I HN 0.208 nan 8.210 nan 0.000 0.405 15 Q N 0.264 120.017 119.800 -0.079 0.000 2.135 15 Q HA -0.277 4.063 4.340 0.000 0.000 0.204 15 Q C 2.149 178.062 176.000 -0.145 0.000 0.981 15 Q CA 1.742 57.499 55.803 -0.077 0.000 0.856 15 Q CB -0.161 28.560 28.738 -0.029 0.000 0.902 15 Q HN 0.512 nan 8.270 nan 0.000 0.425 16 E N 0.098 120.178 120.200 -0.200 0.000 2.110 16 E HA -0.163 4.187 4.350 0.000 0.000 0.193 16 E C 1.840 178.239 176.600 -0.336 0.000 0.988 16 E CA 0.767 57.031 56.400 -0.228 0.000 0.804 16 E CB 0.231 29.809 29.700 -0.203 0.000 0.745 16 E HN 0.098 nan 8.360 nan 0.000 0.458 17 K N 0.107 120.163 120.400 -0.573 0.000 2.155 17 K HA -0.051 4.269 4.320 0.000 0.000 0.203 17 K C 2.075 178.474 176.600 -0.335 0.000 1.052 17 K CA 0.657 56.557 56.287 -0.644 0.000 0.948 17 K CB -0.254 31.415 32.500 -1.384 0.000 0.728 17 K HN 0.089 nan 8.250 nan 0.000 0.448 18 V N 1.710 121.484 119.914 -0.234 0.000 2.488 18 V HA -0.161 3.959 4.120 0.000 0.000 0.246 18 V C 2.785 178.832 176.094 -0.079 0.000 1.046 18 V CA 2.230 64.472 62.300 -0.096 0.000 1.053 18 V CB -0.744 31.058 31.823 -0.036 0.000 0.679 18 V HN 0.354 nan 8.190 nan 0.000 0.458 19 K N 0.383 120.728 120.400 -0.093 0.000 2.057 19 K HA -0.150 4.170 4.320 0.000 0.000 0.207 19 K C 1.696 178.256 176.600 -0.067 0.000 1.049 19 K CA 1.812 58.059 56.287 -0.066 0.000 0.931 19 K CB -0.878 31.586 32.500 -0.061 0.000 0.714 19 K HN 0.528 nan 8.250 nan 0.000 0.440 20 N N 0.372 119.015 118.700 -0.094 0.000 2.515 20 N HA 0.025 4.765 4.740 0.000 0.000 0.191 20 N C -0.214 175.257 175.510 -0.065 0.000 1.182 20 N CA 0.271 53.273 53.050 -0.080 0.000 0.879 20 N CB 0.315 38.742 38.487 -0.101 0.000 0.984 20 N HN 0.429 nan 8.380 nan 0.000 0.453 21 S N -0.672 114.992 115.700 -0.060 0.000 2.638 21 S HA 0.282 4.752 4.470 0.000 0.000 0.302 21 S C 0.862 175.451 174.600 -0.019 0.000 1.096 21 S CA -0.553 57.626 58.200 -0.035 0.000 0.953 21 S CB 1.621 64.802 63.200 -0.031 0.000 1.107 21 S HN 0.050 nan 8.310 nan 0.000 0.503 22 Q N 0.648 120.444 119.800 -0.006 0.000 2.436 22 Q HA 0.107 4.447 4.340 0.000 0.000 0.209 22 Q C 0.164 176.164 176.000 0.001 0.000 0.965 22 Q CA 0.388 56.190 55.803 -0.002 0.000 0.910 22 Q CB 0.104 28.844 28.738 0.003 0.000 0.980 22 Q HN 0.424 nan 8.270 nan 0.000 0.491 23 S N 0.863 116.566 115.700 0.005 0.000 2.585 23 S HA 0.060 4.530 4.470 0.000 0.000 0.273 23 S C 0.931 175.535 174.600 0.007 0.000 1.339 23 S CA -0.326 57.880 58.200 0.011 0.000 1.028 23 S CB 0.930 64.146 63.200 0.026 0.000 0.906 23 S HN 0.229 nan 8.310 nan 0.000 0.528 24 Q N 0.478 120.283 119.800 0.008 0.000 2.408 24 Q HA 0.240 4.580 4.340 0.000 0.000 0.205 24 Q C 0.910 176.922 176.000 0.020 0.000 0.919 24 Q CA 0.225 56.033 55.803 0.008 0.000 0.932 24 Q CB 0.582 29.322 28.738 0.003 0.000 1.058 24 Q HN 0.848 nan 8.270 nan 0.000 0.517 25 G N 0.038 108.857 108.800 0.032 0.000 2.427 25 G HA2 0.402 4.362 3.960 0.000 0.000 0.306 25 G HA3 0.402 4.362 3.960 0.000 0.000 0.306 25 G C -1.559 173.381 174.900 0.067 0.000 1.280 25 G CA -0.097 45.034 45.100 0.051 0.000 0.837 25 G HN 0.084 nan 8.290 nan 0.000 0.482 26 V N -2.543 117.417 119.914 0.075 0.000 3.001 26 V HA 0.924 5.044 4.120 0.000 0.000 0.314 26 V C -0.694 175.438 176.094 0.063 0.000 1.099 26 V CA -0.842 61.491 62.300 0.055 0.000 0.989 26 V CB 1.425 33.275 31.823 0.045 0.000 1.040 26 V HN 1.842 nan 8.190 nan 0.000 0.434 27 V N 4.765 124.693 119.914 0.022 0.000 2.709 27 V HA 0.829 4.949 4.120 0.000 0.000 0.308 27 V C -0.805 175.268 176.094 -0.036 0.000 1.062 27 V CA -0.387 61.952 62.300 0.066 0.000 0.901 27 V CB 1.600 33.516 31.823 0.155 0.000 1.003 27 V HN 1.336 nan 8.190 nan 0.000 0.425 28 L N 4.286 125.483 121.223 -0.043 0.000 2.350 28 L HA 1.059 5.399 4.340 0.000 0.000 0.260 28 L C 0.209 177.030 176.870 -0.082 0.000 1.015 28 L CA -0.703 54.086 54.840 -0.085 0.000 0.821 28 L CB 1.925 43.922 42.059 -0.103 0.000 1.370 28 L HN 0.746 nan 8.230 nan 0.000 0.416 29 G N 1.283 110.039 108.800 -0.074 0.000 2.415 29 G HA2 0.541 4.501 3.960 0.000 0.000 0.269 29 G HA3 0.541 4.501 3.960 0.000 0.000 0.269 29 G C -1.261 173.589 174.900 -0.084 0.000 1.209 29 G CA -0.358 44.701 45.100 -0.068 0.000 0.835 29 G HN 0.552 nan 8.290 nan 0.000 0.534 30 L N 2.325 123.493 121.223 -0.091 0.000 2.415 30 L HA 0.398 4.738 4.340 0.000 0.000 0.268 30 L C 1.052 177.878 176.870 -0.074 0.000 0.984 30 L CA -0.298 54.481 54.840 -0.101 0.000 0.853 30 L CB 1.893 43.871 42.059 -0.135 0.000 1.215 30 L HN 0.547 nan 8.230 nan 0.000 0.419 31 S N 1.324 116.993 115.700 -0.052 0.000 2.511 31 S HA 0.429 4.899 4.470 0.000 0.000 0.214 31 S C 1.185 175.783 174.600 -0.003 0.000 0.997 31 S CA 0.309 58.493 58.200 -0.027 0.000 0.908 31 S CB 0.507 63.696 63.200 -0.019 0.000 0.803 31 S HN 1.348 nan 8.310 nan 0.000 0.504 32 G N 0.410 109.226 108.800 0.026 0.000 2.179 32 G HA2 -0.029 3.931 3.960 0.000 0.000 0.220 32 G HA3 -0.029 3.931 3.960 0.000 0.000 0.220 32 G C 0.343 175.372 174.900 0.214 0.000 0.990 32 G CA -0.318 44.855 45.100 0.122 0.000 0.646 32 G HN 1.006 nan 8.290 nan 0.000 0.517 33 G N -0.677 108.181 108.800 0.096 0.000 2.504 33 G HA2 0.590 4.550 3.960 0.000 0.000 0.288 33 G HA3 0.590 4.550 3.960 0.000 0.000 0.288 33 G C 1.170 176.057 174.900 -0.022 0.000 1.182 33 G CA -0.052 45.096 45.100 0.080 0.000 0.894 33 G HN 0.647 nan 8.290 nan 0.000 0.521 34 I N -0.319 120.231 120.570 -0.033 0.000 2.208 34 I HA -0.164 4.006 4.170 0.000 0.000 0.245 34 I C 1.992 177.909 176.117 -0.333 0.000 1.097 34 I CA 1.591 62.747 61.300 -0.239 0.000 1.363 34 I CB 0.081 37.914 38.000 -0.278 0.000 1.051 34 I HN 0.440 nan 8.210 nan 0.000 0.413 35 D N 0.199 120.449 120.400 -0.251 0.000 2.088 35 D HA -0.223 4.417 4.640 0.000 0.000 0.191 35 D C 2.304 178.472 176.300 -0.219 0.000 0.992 35 D CA 1.670 55.538 54.000 -0.220 0.000 0.831 35 D CB -0.651 40.055 40.800 -0.157 0.000 0.973 35 D HN 0.270 nan 8.370 nan 0.000 0.447 36 S N -0.108 115.476 115.700 -0.194 0.000 2.390 36 S HA -0.292 4.178 4.470 0.000 0.000 0.234 36 S C 1.971 176.415 174.600 -0.260 0.000 1.063 36 S CA 2.131 60.218 58.200 -0.189 0.000 1.108 36 S CB -0.351 62.757 63.200 -0.153 0.000 0.975 36 S HN 0.378 nan 8.310 nan 0.000 0.442 37 A N 0.518 123.088 122.820 -0.416 0.000 1.968 37 A HA 0.056 4.376 4.320 0.000 0.000 0.217 37 A C 2.044 179.377 177.584 -0.418 0.000 1.169 37 A CA 1.362 53.062 52.037 -0.562 0.000 0.638 37 A CB -0.605 17.602 19.000 -1.322 0.000 0.812 37 A HN 0.505 nan 8.150 nan 0.000 0.446 38 L N 0.182 121.179 121.223 -0.377 0.000 1.994 38 L HA -0.103 4.237 4.340 0.000 0.000 0.208 38 L C 2.339 179.104 176.870 -0.175 0.000 1.071 38 L CA 2.136 56.821 54.840 -0.260 0.000 0.745 38 L CB -0.889 41.021 42.059 -0.248 0.000 0.892 38 L HN 0.146 nan 8.230 nan 0.000 0.431 39 V N 0.305 120.123 119.914 -0.162 0.000 2.407 39 V HA -0.242 3.878 4.120 0.000 0.000 0.248 39 V C 2.828 178.866 176.094 -0.092 0.000 1.055 39 V CA 1.488 63.726 62.300 -0.104 0.000 1.049 39 V CB -1.417 30.345 31.823 -0.101 0.000 0.662 39 V HN 0.619 nan 8.190 nan 0.000 0.455 40 A N -0.329 122.415 122.820 -0.127 0.000 1.969 40 A HA -0.188 4.132 4.320 0.000 0.000 0.218 40 A C 2.393 179.929 177.584 -0.080 0.000 1.169 40 A CA 2.287 54.262 52.037 -0.103 0.000 0.635 40 A CB -0.805 18.118 19.000 -0.129 0.000 0.810 40 A HN 0.496 nan 8.150 nan 0.000 0.445 41 T N 0.534 115.028 114.554 -0.100 0.000 2.708 41 T HA -0.083 4.267 4.350 0.000 0.000 0.266 41 T C 1.824 176.505 174.700 -0.032 0.000 1.037 41 T CA 1.514 63.573 62.100 -0.069 0.000 1.146 41 T CB -0.384 68.431 68.868 -0.089 0.000 0.865 41 T HN 0.373 nan 8.240 nan 0.000 0.435 42 L N 0.442 121.650 121.223 -0.026 0.000 2.017 42 L HA -0.118 4.222 4.340 0.000 0.000 0.208 42 L C 2.952 179.840 176.870 0.031 0.000 1.073 42 L CA 0.961 55.810 54.840 0.014 0.000 0.745 42 L CB -0.754 41.323 42.059 0.031 0.000 0.894 42 L HN 0.368 nan 8.230 nan 0.000 0.432 43 C N -0.181 119.133 119.300 0.024 0.000 2.413 43 C HA -0.152 4.308 4.460 0.000 0.000 0.276 43 C C 2.858 177.868 174.990 0.032 0.000 1.248 43 C CA 0.608 59.650 59.018 0.039 0.000 1.742 43 C CB -0.717 27.037 27.740 0.024 0.000 2.017 43 C HN 0.402 nan 8.230 nan 0.000 0.481 44 K N 0.550 120.959 120.400 0.015 0.000 2.097 44 K HA -0.049 4.271 4.320 0.000 0.000 0.205 44 K C 2.154 178.767 176.600 0.023 0.000 1.050 44 K CA 1.044 57.341 56.287 0.018 0.000 0.938 44 K CB -0.458 32.046 32.500 0.006 0.000 0.718 44 K HN 0.549 nan 8.250 nan 0.000 0.442 45 R N 0.259 120.772 120.500 0.023 0.000 2.081 45 R HA -0.073 4.267 4.340 0.000 0.000 0.235 45 R C 2.252 178.574 176.300 0.036 0.000 1.131 45 R CA 1.427 57.544 56.100 0.029 0.000 0.960 45 R CB -0.230 30.090 30.300 0.033 0.000 0.856 45 R HN 0.167 nan 8.270 nan 0.000 0.436 46 A N 0.183 123.029 122.820 0.043 0.000 1.930 46 A HA -0.018 4.302 4.320 0.000 0.000 0.215 46 A C 1.793 179.400 177.584 0.038 0.000 1.176 46 A CA 0.998 53.062 52.037 0.047 0.000 0.632 46 A CB 0.064 19.102 19.000 0.063 0.000 0.819 46 A HN 0.223 nan 8.150 nan 0.000 0.445 47 L N -2.313 118.934 121.223 0.040 0.000 2.920 47 L HA 0.138 4.478 4.340 0.000 0.000 0.257 47 L C 0.698 177.589 176.870 0.035 0.000 1.150 47 L CA -0.246 54.617 54.840 0.038 0.000 0.959 47 L CB 0.247 42.335 42.059 0.048 0.000 1.321 47 L HN 0.125 nan 8.230 nan 0.000 0.555 48 K N 0.568 120.988 120.400 0.033 0.000 1.795 48 K HA -0.344 3.976 4.320 0.000 0.000 0.138 48 K C 1.091 177.714 176.600 0.038 0.000 1.027 48 K CA 2.270 58.576 56.287 0.031 0.000 0.303 48 K CB -1.055 31.461 32.500 0.027 0.000 0.699 48 K HN 0.232 nan 8.250 nan 0.000 0.789 49 E N 1.567 121.790 120.200 0.039 0.000 2.338 49 E HA -0.090 4.260 4.350 0.000 0.000 0.197 49 E C 0.646 177.282 176.600 0.061 0.000 1.007 49 E CA 0.811 57.240 56.400 0.048 0.000 0.849 49 E CB -0.334 29.390 29.700 0.040 0.000 0.774 49 E HN 0.333 nan 8.360 nan 0.000 0.506 50 N N 0.669 119.401 118.700 0.054 0.000 2.652 50 N HA 0.043 4.783 4.740 0.000 0.000 0.259 50 N C -1.305 174.253 175.510 0.081 0.000 1.240 50 N CA -0.019 53.067 53.050 0.060 0.000 0.951 50 N CB 0.614 39.127 38.487 0.044 0.000 1.281 50 N HN -0.142 nan 8.380 nan 0.000 0.507 51 V N 0.511 120.488 119.914 0.104 0.000 2.789 51 V HA 0.539 4.659 4.120 0.000 0.000 0.311 51 V C -0.906 175.309 176.094 0.201 0.000 1.073 51 V CA -1.038 61.331 62.300 0.115 0.000 0.921 51 V CB 1.878 33.739 31.823 0.064 0.000 1.009 51 V HN 0.030 nan 8.190 nan 0.000 0.426 52 F N 2.427 122.382 119.950 0.009 0.000 2.581 52 F HA 0.842 5.369 4.527 0.000 0.000 0.311 52 F C -0.242 175.556 175.800 -0.003 0.000 1.113 52 F CA -0.439 57.570 58.000 0.015 0.000 0.935 52 F CB 1.790 40.801 39.000 0.019 0.000 1.232 52 F HN 0.680 nan 8.300 nan 0.000 0.445 53 A N 6.210 128.585 122.820 -0.741 0.000 2.350 53 A HA 0.806 5.126 4.320 0.000 0.000 0.324 53 A C -1.810 175.423 177.584 -0.585 0.000 1.118 53 A CA -0.713 51.053 52.037 -0.452 0.000 0.783 53 A CB 1.231 20.064 19.000 -0.279 0.000 1.236 53 A HN 0.779 nan 8.150 nan 0.000 0.457 54 L N 2.489 123.543 121.223 -0.281 0.000 2.307 54 L HA 0.474 4.814 4.340 0.000 0.000 0.284 54 L C -0.835 175.956 176.870 -0.131 0.000 1.023 54 L CA -0.626 54.087 54.840 -0.212 0.000 0.810 54 L CB 1.383 43.348 42.059 -0.158 0.000 1.231 54 L HN 0.597 nan 8.230 nan 0.000 0.423 58 T N -2.525 112.047 114.554 0.029 0.000 2.942 58 T HA 0.038 4.388 4.350 0.000 0.000 0.265 58 T C 0.635 175.353 174.700 0.031 0.000 1.062 58 T CA 1.326 63.448 62.100 0.037 0.000 1.139 58 T CB 0.250 69.143 68.868 0.042 0.000 0.883 58 T HN 0.803 nan 8.240 nan 0.000 0.468 59 Q N -0.250 119.564 119.800 0.023 0.000 2.379 59 Q HA 0.617 4.957 4.340 0.000 0.000 0.278 59 Q C -2.033 173.974 176.000 0.013 0.000 1.068 59 Q CA -1.066 54.748 55.803 0.019 0.000 0.816 59 Q CB 1.826 30.575 28.738 0.018 0.000 1.387 59 Q HN 0.396 nan 8.270 nan 0.000 0.413 60 I N 3.549 124.126 120.570 0.012 0.000 2.382 60 I HA 0.326 4.496 4.170 0.000 0.000 0.285 60 I C -0.005 176.116 176.117 0.005 0.000 1.007 60 I CA -0.228 61.077 61.300 0.008 0.000 1.142 60 I CB 1.719 39.725 38.000 0.010 0.000 1.289 60 I HN 0.999 nan 8.210 nan 0.000 0.453 61 S N 3.478 119.179 115.700 0.001 0.000 3.984 61 S HA 0.168 4.638 4.470 0.000 0.000 0.221 61 S C 0.379 174.976 174.600 -0.005 0.000 1.149 61 S CA -0.074 58.126 58.200 0.000 0.000 0.950 61 S CB 0.448 63.649 63.200 0.002 0.000 1.216 61 S HN 0.636 nan 8.310 nan 0.000 0.547 62 N N 0.927 119.623 118.700 -0.007 0.000 2.600 62 N HA 0.135 4.875 4.740 0.000 0.000 0.246 62 N C -1.576 173.924 175.510 -0.017 0.000 1.454 62 N CA -0.391 52.651 53.050 -0.013 0.000 1.120 62 N CB 0.094 38.575 38.487 -0.011 0.000 1.478 62 N HN 0.244 nan 8.380 nan 0.000 0.541 63 K N 0.670 121.059 120.400 -0.018 0.000 2.227 63 K HA 0.488 4.808 4.320 0.000 0.000 0.280 63 K C 1.045 177.624 176.600 -0.035 0.000 1.041 63 K CA -0.086 56.188 56.287 -0.021 0.000 0.905 63 K CB 1.985 34.477 32.500 -0.015 0.000 1.068 63 K HN 0.271 nan 8.250 nan 0.000 0.470 64 A N 3.930 126.726 122.820 -0.040 0.000 1.986 64 A HA -0.256 4.064 4.320 0.000 0.000 0.220 64 A C 1.762 179.301 177.584 -0.075 0.000 1.171 64 A CA 1.546 53.545 52.037 -0.062 0.000 0.640 64 A CB -0.358 18.606 19.000 -0.060 0.000 0.811 64 A HN 0.750 nan 8.150 nan 0.000 0.451 65 N N -0.365 118.306 118.700 -0.048 0.000 2.061 65 N HA -0.189 4.551 4.740 0.000 0.000 0.193 65 N C 1.632 177.113 175.510 -0.049 0.000 1.030 65 N CA 1.762 54.790 53.050 -0.037 0.000 0.856 65 N CB -0.496 37.983 38.487 -0.013 0.000 1.023 65 N HN 0.468 nan 8.380 nan 0.000 0.424 66 L N 1.979 123.171 121.223 -0.052 0.000 2.005 66 L HA -0.114 4.226 4.340 0.000 0.000 0.207 66 L C 1.980 178.796 176.870 -0.090 0.000 1.072 66 L CA 1.592 56.395 54.840 -0.063 0.000 0.744 66 L CB -0.689 41.343 42.059 -0.045 0.000 0.895 66 L HN 0.146 nan 8.230 nan 0.000 0.433 67 E N -0.335 119.810 120.200 -0.092 0.000 2.055 67 E HA -0.305 4.045 4.350 0.000 0.000 0.209 67 E C 1.855 178.355 176.600 -0.166 0.000 1.036 67 E CA 1.835 58.164 56.400 -0.118 0.000 0.849 67 E CB -0.470 29.160 29.700 -0.117 0.000 0.767 67 E HN 0.548 nan 8.360 nan 0.000 0.461 68 D N 0.259 120.541 120.400 -0.197 0.000 2.123 68 D HA -0.155 4.485 4.640 0.000 0.000 0.196 68 D C 1.953 178.182 176.300 -0.117 0.000 0.992 68 D CA 1.436 55.266 54.000 -0.283 0.000 0.833 68 D CB -0.404 40.164 40.800 -0.387 0.000 0.954 68 D HN 0.232 nan 8.370 nan 0.000 0.455 69 A N 0.743 123.528 122.820 -0.058 0.000 1.883 69 A HA -0.143 4.177 4.320 0.000 0.000 0.217 69 A C 2.434 179.919 177.584 -0.165 0.000 1.186 69 A CA 1.042 53.045 52.037 -0.056 0.000 0.624 69 A CB -0.820 18.125 19.000 -0.091 0.000 0.822 69 A HN 0.211 nan 8.150 nan 0.000 0.444 70 L N -1.328 119.773 121.223 -0.204 0.000 2.109 70 L HA -0.111 4.229 4.340 0.000 0.000 0.207 70 L C 2.794 179.543 176.870 -0.201 0.000 1.086 70 L CA 1.377 56.050 54.840 -0.278 0.000 0.760 70 L CB -0.392 41.544 42.059 -0.205 0.000 0.910 70 L HN 0.466 nan 8.230 nan 0.000 0.437 71 R N 0.247 120.651 120.500 -0.159 0.000 2.096 71 R HA -0.219 4.121 4.340 0.000 0.000 0.235 71 R C 2.292 178.538 176.300 -0.090 0.000 1.127 71 R CA 1.410 57.428 56.100 -0.136 0.000 0.968 71 R CB -0.191 29.983 30.300 -0.209 0.000 0.861 71 R HN 0.207 nan 8.270 nan 0.000 0.440 72 L N 0.587 121.773 121.223 -0.062 0.000 1.976 72 L HA -0.195 4.145 4.340 0.000 0.000 0.209 72 L C 2.298 179.125 176.870 -0.072 0.000 1.071 72 L CA 1.796 56.631 54.840 -0.008 0.000 0.746 72 L CB -0.793 41.297 42.059 0.052 0.000 0.890 72 L HN 0.251 nan 8.230 nan 0.000 0.432 73 C N -0.316 118.884 119.300 -0.167 0.000 2.398 73 C HA -0.211 4.249 4.460 0.000 0.000 0.276 73 C C 3.000 177.941 174.990 -0.082 0.000 1.222 73 C CA 0.821 59.720 59.018 -0.197 0.000 1.746 73 C CB -1.739 25.680 27.740 -0.534 0.000 2.039 73 C HN 0.736 nan 8.230 nan 0.000 0.470 74 A N 0.282 123.055 122.820 -0.078 0.000 1.873 74 A HA -0.223 4.097 4.320 0.000 0.000 0.215 74 A C 1.846 179.430 177.584 -0.001 0.000 1.186 74 A CA 2.272 54.303 52.037 -0.010 0.000 0.616 74 A CB -0.810 18.183 19.000 -0.011 0.000 0.823 74 A HN 0.592 nan 8.150 nan 0.000 0.442 75 D N -0.136 120.258 120.400 -0.009 0.000 2.123 75 D HA -0.119 4.521 4.640 0.000 0.000 0.196 75 D C 1.625 177.930 176.300 0.008 0.000 0.992 75 D CA 1.270 55.274 54.000 0.007 0.000 0.833 75 D CB -0.189 40.624 40.800 0.022 0.000 0.954 75 D HN 0.406 nan 8.370 nan 0.000 0.455 76 L N -0.449 120.774 121.223 -0.001 0.000 2.554 76 L HA 0.087 4.427 4.340 0.000 0.000 0.226 76 L C 0.083 176.960 176.870 0.012 0.000 1.137 76 L CA 0.035 54.875 54.840 0.000 0.000 0.863 76 L CB -0.413 41.637 42.059 -0.014 0.000 0.985 76 L HN 0.015 nan 8.230 nan 0.000 0.451 77 N N 0.779 119.491 118.700 0.021 0.000 2.738 77 N HA -0.190 4.550 4.740 0.000 0.000 0.249 77 N C -0.539 175.001 175.510 0.050 0.000 1.047 77 N CA 0.611 53.684 53.050 0.039 0.000 0.707 77 N CB -1.390 37.118 38.487 0.035 0.000 0.937 77 N HN 0.120 nan 8.380 nan 0.000 0.545 78 L N 0.255 121.506 121.223 0.048 0.000 2.292 78 L HA 0.373 4.713 4.340 0.000 0.000 0.284 78 L C 0.398 177.338 176.870 0.117 0.000 1.065 78 L CA -0.305 54.564 54.840 0.049 0.000 0.806 78 L CB 0.837 42.889 42.059 -0.011 0.000 1.175 78 L HN 0.013 nan 8.230 nan 0.000 0.431 79 E N 4.656 124.917 120.200 0.102 0.000 2.313 79 E HA 0.324 4.674 4.350 0.000 0.000 0.276 79 E C -1.283 175.217 176.600 -0.166 0.000 1.031 79 E CA 0.128 56.591 56.400 0.106 0.000 0.857 79 E CB 1.372 31.228 29.700 0.260 0.000 1.040 79 E HN 0.646 nan 8.360 nan 0.000 0.408 80 Y N -0.602 119.459 120.300 -0.398 0.000 2.764 80 Y HA 0.633 5.183 4.550 -0.000 0.000 0.331 80 Y C -1.308 174.353 175.900 -0.398 0.000 1.280 80 Y CA -1.290 56.351 58.100 -0.766 0.000 1.065 80 Y CB 1.622 39.823 38.460 -0.432 0.000 1.319 80 Y HN 0.307 nan 8.280 nan 0.000 0.453 81 K N 1.638 121.872 120.400 -0.276 0.000 2.543 81 K HA 0.557 4.877 4.320 0.000 0.000 0.255 81 K C -2.107 174.514 176.600 0.036 0.000 0.934 81 K CA -0.608 55.608 56.287 -0.118 0.000 0.810 81 K CB 2.033 34.535 32.500 0.003 0.000 1.315 81 K HN 0.818 nan 8.250 nan 0.000 0.433 82 I N 5.327 125.950 120.570 0.089 0.000 2.371 82 I HA 0.314 4.484 4.170 0.000 0.000 0.290 82 I C -0.297 175.840 176.117 0.032 0.000 1.028 82 I CA -0.468 60.878 61.300 0.078 0.000 1.345 82 I CB 0.856 38.916 38.000 0.101 0.000 1.407 82 I HN 0.422 nan 8.210 nan 0.000 0.501 83 I N 6.275 126.855 120.570 0.017 0.000 2.468 83 I HA 0.250 4.420 4.170 0.000 0.000 0.285 83 I C -0.243 175.895 176.117 0.034 0.000 1.039 83 I CA -0.520 60.797 61.300 0.030 0.000 1.074 83 I CB 1.844 39.862 38.000 0.029 0.000 1.228 83 I HN 0.572 nan 8.210 nan 0.000 0.436 84 E N 6.566 126.788 120.200 0.038 0.000 2.167 84 E HA 0.279 4.629 4.350 0.000 0.000 0.284 84 E C 0.565 177.192 176.600 0.045 0.000 1.016 84 E CA -0.374 56.047 56.400 0.036 0.000 0.817 84 E CB 1.185 30.903 29.700 0.031 0.000 1.080 84 E HN 0.732 nan 8.360 nan 0.000 0.397 85 I N 1.907 122.507 120.570 0.050 0.000 3.928 85 I HA 0.131 4.301 4.170 0.000 0.000 0.335 85 I C 1.537 177.692 176.117 0.063 0.000 1.325 85 I CA -0.279 61.060 61.300 0.065 0.000 1.107 85 I CB 0.353 38.402 38.000 0.080 0.000 1.014 85 I HN 0.435 nan 8.210 nan 0.000 0.400 86 Q N 1.688 121.517 119.800 0.048 0.000 2.135 86 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 86 Q C 2.200 178.222 176.000 0.037 0.000 0.981 86 Q CA 2.384 58.213 55.803 0.044 0.000 0.856 86 Q CB -0.264 28.494 28.738 0.033 0.000 0.902 86 Q HN 0.601 nan 8.270 nan 0.000 0.425 87 S N -0.553 115.165 115.700 0.030 0.000 2.356 87 S HA -0.095 4.375 4.470 0.000 0.000 0.223 87 S C 1.760 176.362 174.600 0.003 0.000 1.032 87 S CA 1.299 59.507 58.200 0.013 0.000 1.005 87 S CB -0.287 62.918 63.200 0.009 0.000 0.867 87 S HN 0.432 nan 8.310 nan 0.000 0.449 88 I N 0.854 121.441 120.570 0.028 0.000 2.179 88 I HA -0.175 3.995 4.170 0.000 0.000 0.242 88 I C 2.268 178.427 176.117 0.070 0.000 1.088 88 I CA 0.763 62.079 61.300 0.027 0.000 1.357 88 I CB -0.339 37.720 38.000 0.100 0.000 1.051 88 I HN 0.247 nan 8.210 nan 0.000 0.409 89 L N 1.008 122.300 121.223 0.116 0.000 2.042 89 L HA -0.270 4.070 4.340 0.000 0.000 0.210 89 L C 1.943 178.835 176.870 0.036 0.000 1.076 89 L CA 2.035 56.945 54.840 0.117 0.000 0.749 89 L CB -0.878 41.242 42.059 0.101 0.000 0.893 89 L HN 0.205 nan 8.230 nan 0.000 0.432 90 D N -0.294 120.114 120.400 0.014 0.000 2.149 90 D HA -0.170 4.470 4.640 0.000 0.000 0.198 90 D C 2.174 178.442 176.300 -0.055 0.000 0.990 90 D CA 1.494 55.488 54.000 -0.010 0.000 0.839 90 D CB -0.177 40.618 40.800 -0.008 0.000 0.948 90 D HN 0.515 nan 8.370 nan 0.000 0.460 91 A N -0.225 122.533 122.820 -0.103 0.000 1.968 91 A HA -0.098 4.222 4.320 0.000 0.000 0.217 91 A C 1.962 179.386 177.584 -0.266 0.000 1.169 91 A CA 0.704 52.629 52.037 -0.187 0.000 0.638 91 A CB -0.726 18.128 19.000 -0.244 0.000 0.812 91 A HN 0.112 nan 8.150 nan 0.000 0.446 92 F N -0.098 119.663 119.950 -0.314 0.000 2.146 92 F HA -0.029 4.498 4.527 -0.000 0.000 0.298 92 F C 2.115 177.629 175.800 -0.477 0.000 1.096 92 F CA 1.103 58.766 58.000 -0.562 0.000 1.275 92 F CB -0.335 37.896 39.000 -1.282 0.000 1.008 92 F HN 0.106 nan 8.300 nan 0.000 0.480 93 I N -0.035 120.452 120.570 -0.139 0.000 2.226 93 I HA -0.324 3.846 4.170 0.000 0.000 0.245 93 I C 2.402 178.539 176.117 0.033 0.000 1.100 93 I CA 1.341 62.641 61.300 0.000 0.000 1.374 93 I CB -0.384 37.640 38.000 0.040 0.000 1.057 93 I HN 0.052 nan 8.210 nan 0.000 0.413 94 K N 0.433 120.829 120.400 -0.006 0.000 2.281 94 K HA -0.196 4.124 4.320 0.000 0.000 0.203 94 K C 1.690 178.297 176.600 0.012 0.000 1.046 94 K CA 1.141 57.427 56.287 -0.001 0.000 0.938 94 K CB 0.211 32.695 32.500 -0.028 0.000 0.737 94 K HN 0.263 nan 8.250 nan 0.000 0.458 95 Q N -0.309 119.503 119.800 0.020 0.000 2.282 95 Q HA 0.141 4.481 4.340 0.000 0.000 0.206 95 Q C 0.205 176.275 176.000 0.116 0.000 0.878 95 Q CA 0.110 55.944 55.803 0.051 0.000 0.944 95 Q CB 1.065 29.824 28.738 0.035 0.000 1.100 95 Q HN 0.052 nan 8.270 nan 0.000 0.509 96 S N 0.372 116.163 115.700 0.152 0.000 2.646 96 S HA 0.221 4.691 4.470 0.000 0.000 0.276 96 S C 0.522 175.201 174.600 0.132 0.000 1.222 96 S CA -0.288 58.037 58.200 0.208 0.000 1.014 96 S CB 1.031 64.431 63.200 0.334 0.000 0.991 96 S HN 0.132 nan 8.310 nan 0.000 0.533 97 E N 1.031 121.300 120.200 0.115 0.000 2.603 97 E HA 0.151 4.501 4.350 0.000 0.000 0.211 97 E C -0.397 176.244 176.600 0.069 0.000 0.995 97 E CA -0.183 56.263 56.400 0.076 0.000 0.990 97 E CB 0.242 29.977 29.700 0.059 0.000 1.036 97 E HN 0.745 nan 8.360 nan 0.000 0.475 98 N N -0.816 117.936 118.700 0.087 0.000 2.260 98 N HA 0.178 4.918 4.740 0.000 0.000 0.293 98 N C -0.108 175.452 175.510 0.083 0.000 1.058 98 N CA -0.510 52.580 53.050 0.065 0.000 0.824 98 N CB 1.889 40.399 38.487 0.038 0.000 1.551 98 N HN -0.166 nan 8.380 nan 0.000 0.475 99 T N -2.065 112.527 114.554 0.063 0.000 3.296 99 T HA 0.143 4.493 4.350 0.000 0.000 0.285 99 T C 0.631 175.364 174.700 0.056 0.000 1.014 99 T CA -0.271 61.872 62.100 0.071 0.000 0.920 99 T CB -0.645 68.257 68.868 0.057 0.000 1.143 99 T HN 0.660 nan 8.240 nan 0.000 0.522 100 T N -0.345 114.234 114.554 0.043 0.000 2.788 100 T HA 0.529 4.879 4.350 0.000 0.000 0.280 100 T C 1.371 176.091 174.700 0.034 0.000 0.984 100 T CA -0.898 61.220 62.100 0.029 0.000 0.972 100 T CB 0.703 69.579 68.868 0.013 0.000 1.039 100 T HN 0.122 nan 8.240 nan 0.000 0.530 101 L N 0.526 121.764 121.223 0.025 0.000 2.179 101 L HA 0.014 4.354 4.340 0.000 0.000 0.208 101 L C 2.839 179.718 176.870 0.014 0.000 1.096 101 L CA 0.356 55.212 54.840 0.027 0.000 0.779 101 L CB -0.526 41.546 42.059 0.021 0.000 0.922 101 L HN 0.552 nan 8.230 nan 0.000 0.443 102 V N -0.873 119.041 119.914 -0.001 0.000 2.343 102 V HA -0.290 3.830 4.120 0.000 0.000 0.247 102 V C 2.707 178.770 176.094 -0.052 0.000 1.051 102 V CA 2.033 64.321 62.300 -0.021 0.000 1.036 102 V CB -0.399 31.410 31.823 -0.023 0.000 0.654 102 V HN 0.475 nan 8.190 nan 0.000 0.451 103 S N -0.214 115.451 115.700 -0.058 0.000 2.370 103 S HA -0.217 4.253 4.470 0.000 0.000 0.226 103 S C 2.053 176.599 174.600 -0.091 0.000 1.033 103 S CA 2.079 60.198 58.200 -0.134 0.000 1.011 103 S CB -0.424 62.733 63.200 -0.071 0.000 0.852 103 S HN 0.547 nan 8.310 nan 0.000 0.457 104 L N 0.688 121.947 121.223 0.059 0.000 2.046 104 L HA 0.019 4.359 4.340 0.000 0.000 0.208 104 L C 2.378 179.306 176.870 0.096 0.000 1.077 104 L CA 1.777 56.708 54.840 0.150 0.000 0.747 104 L CB -1.023 41.106 42.059 0.117 0.000 0.896 104 L HN 0.492 nan 8.230 nan 0.000 0.432 105 G N -0.501 108.315 108.800 0.026 0.000 2.394 105 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 105 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 105 G C 1.279 176.170 174.900 -0.015 0.000 1.165 105 G CA 0.636 45.743 45.100 0.013 0.000 0.784 105 G HN 0.380 nan 8.290 nan 0.000 0.535 106 N N 0.575 119.227 118.700 -0.081 0.000 2.084 106 N HA -0.090 4.650 4.740 0.000 0.000 0.190 106 N C 1.891 177.319 175.510 -0.138 0.000 1.030 106 N CA 0.839 53.805 53.050 -0.139 0.000 0.849 106 N CB -0.544 37.807 38.487 -0.226 0.000 1.012 106 N HN 0.233 nan 8.380 nan 0.000 0.423 107 F N 1.585 121.453 119.950 -0.137 0.000 2.065 107 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 107 F C 2.490 178.195 175.800 -0.159 0.000 1.112 107 F CA 1.099 58.942 58.000 -0.262 0.000 1.212 107 F CB -1.107 37.736 39.000 -0.263 0.000 0.975 107 F HN 0.036 nan 8.300 nan 0.000 0.476 108 A N -0.308 122.593 122.820 0.135 0.000 1.933 108 A HA -0.047 4.273 4.320 0.000 0.000 0.218 108 A C 2.406 180.030 177.584 0.066 0.000 1.175 108 A CA 1.812 53.908 52.037 0.098 0.000 0.628 108 A CB -1.323 17.727 19.000 0.083 0.000 0.814 108 A HN 0.328 nan 8.150 nan 0.000 0.444 109 A N -0.009 122.835 122.820 0.040 0.000 1.933 109 A HA -0.150 4.170 4.320 0.000 0.000 0.218 109 A C 2.208 179.822 177.584 0.050 0.000 1.175 109 A CA 1.442 53.498 52.037 0.032 0.000 0.628 109 A CB -0.388 18.617 19.000 0.007 0.000 0.814 109 A HN 0.592 nan 8.150 nan 0.000 0.444 110 R N -0.824 119.701 120.500 0.041 0.000 2.200 110 R HA 0.210 4.550 4.340 0.000 0.000 0.208 110 R C 1.743 178.102 176.300 0.099 0.000 1.033 110 R CA 0.808 56.945 56.100 0.062 0.000 1.000 110 R CB -0.328 29.989 30.300 0.029 0.000 0.906 110 R HN 0.511 nan 8.270 nan 0.000 0.462 111 I N 1.044 121.676 120.570 0.103 0.000 2.179 111 I HA -0.214 3.956 4.170 0.000 0.000 0.242 111 I C 1.336 177.542 176.117 0.149 0.000 1.088 111 I CA 1.144 62.544 61.300 0.166 0.000 1.357 111 I CB -0.144 37.966 38.000 0.184 0.000 1.051 111 I HN 0.067 nan 8.210 nan 0.000 0.409 115 L N 2.371 123.735 121.223 0.236 0.000 2.042 115 L HA -0.034 4.306 4.340 0.000 0.000 0.210 115 L C 2.186 179.247 176.870 0.317 0.000 1.076 115 L CA 1.430 56.442 54.840 0.286 0.000 0.749 115 L CB -0.594 41.602 42.059 0.228 0.000 0.893 115 L HN 0.283 nan 8.230 nan 0.000 0.432 116 L N -1.739 119.616 121.223 0.220 0.000 2.042 116 L HA -0.265 4.075 4.340 0.000 0.000 0.210 116 L C 2.562 179.492 176.870 0.098 0.000 1.076 116 L CA 1.507 56.428 54.840 0.135 0.000 0.749 116 L CB -0.544 41.541 42.059 0.044 0.000 0.893 116 L HN 0.168 nan 8.230 nan 0.000 0.432 117 Y N -0.322 120.057 120.300 0.132 0.000 2.242 117 Y HA -0.269 4.282 4.550 0.000 0.000 0.291 117 Y C 2.366 178.322 175.900 0.093 0.000 1.137 117 Y CA 1.699 59.859 58.100 0.100 0.000 1.181 117 Y CB -0.259 38.247 38.460 0.078 0.000 0.989 117 Y HN 0.260 nan 8.280 nan 0.000 0.527 118 D N -1.136 119.402 120.400 0.230 0.000 2.097 118 D HA -0.228 4.412 4.640 0.000 0.000 0.195 118 D C 1.764 178.060 176.300 -0.006 0.000 0.989 118 D CA 1.536 55.594 54.000 0.097 0.000 0.827 118 D CB -0.330 40.516 40.800 0.078 0.000 0.966 118 D HN 0.354 nan 8.370 nan 0.000 0.456 119 Y N 0.244 120.559 120.300 0.024 0.000 2.293 119 Y HA -0.137 4.413 4.550 0.000 0.000 0.291 119 Y C 2.826 178.685 175.900 -0.068 0.000 1.137 119 Y CA 1.302 59.384 58.100 -0.030 0.000 1.202 119 Y CB -0.417 38.057 38.460 0.024 0.000 0.990 119 Y HN 0.056 nan 8.280 nan 0.000 0.537 120 S N 0.086 115.829 115.700 0.071 0.000 2.382 120 S HA -0.226 4.244 4.470 0.000 0.000 0.228 120 S C 2.201 176.793 174.600 -0.014 0.000 1.027 120 S CA 1.006 59.196 58.200 -0.016 0.000 0.991 120 S CB -0.560 62.557 63.200 -0.139 0.000 0.823 120 S HN 0.367 nan 8.310 nan 0.000 0.469 121 A N 2.093 124.914 122.820 0.002 0.000 1.841 121 A HA 0.099 4.419 4.320 0.000 0.000 0.214 121 A C 2.220 179.773 177.584 -0.052 0.000 1.195 121 A CA 1.548 53.581 52.037 -0.008 0.000 0.611 121 A CB -1.296 17.709 19.000 0.009 0.000 0.835 121 A HN 0.601 nan 8.150 nan 0.000 0.443 122 L N -0.004 121.158 121.223 -0.101 0.000 2.040 122 L HA -0.271 4.069 4.340 0.000 0.000 0.228 122 L C 1.868 178.668 176.870 -0.116 0.000 1.092 122 L CA 2.618 57.370 54.840 -0.145 0.000 0.805 122 L CB -0.313 41.588 42.059 -0.263 0.000 0.905 122 L HN 0.412 nan 8.230 nan 0.000 0.443 123 K N -0.616 119.720 120.400 -0.107 0.000 2.417 123 K HA 0.053 4.373 4.320 0.000 0.000 0.196 123 K C 0.395 176.963 176.600 -0.054 0.000 1.023 123 K CA 0.395 56.620 56.287 -0.103 0.000 1.122 123 K CB -0.227 32.183 32.500 -0.150 0.000 0.850 123 K HN 0.424 nan 8.250 nan 0.000 0.521 124 N N 1.706 120.382 118.700 -0.039 0.000 2.667 124 N HA -0.169 4.571 4.740 0.000 0.000 0.263 124 N C -1.582 173.925 175.510 -0.006 0.000 1.038 124 N CA 0.620 53.660 53.050 -0.017 0.000 0.749 124 N CB -1.044 37.433 38.487 -0.017 0.000 0.892 124 N HN 0.090 nan 8.380 nan 0.000 0.546 125 S N -0.056 115.642 115.700 -0.004 0.000 2.661 125 S HA 0.709 5.179 4.470 0.000 0.000 0.285 125 S C -0.222 174.378 174.600 0.001 0.000 1.138 125 S CA -0.870 57.336 58.200 0.009 0.000 0.855 125 S CB 1.586 64.794 63.200 0.014 0.000 1.136 125 S HN 0.262 nan 8.310 nan 0.000 0.484 126 L N 1.335 122.571 121.223 0.023 0.000 2.360 126 L HA 0.589 4.929 4.340 0.000 0.000 0.271 126 L C -0.745 176.059 176.870 -0.110 0.000 1.057 126 L CA -0.972 53.875 54.840 0.012 0.000 0.803 126 L CB 1.196 43.361 42.059 0.177 0.000 1.207 126 L HN 0.316 nan 8.230 nan 0.000 0.445 127 V N 3.321 123.093 119.914 -0.237 0.000 2.406 127 V HA 0.253 4.373 4.120 0.000 0.000 0.272 127 V C 0.130 176.012 176.094 -0.354 0.000 1.043 127 V CA -0.227 61.880 62.300 -0.321 0.000 0.915 127 V CB 1.405 32.914 31.823 -0.523 0.000 0.988 127 V HN 0.472 nan 8.190 nan 0.000 0.466 128 I N 4.275 124.612 120.570 -0.389 0.000 2.331 128 I HA 0.635 4.805 4.170 0.000 0.000 0.292 128 I C 0.976 176.896 176.117 -0.329 0.000 0.998 128 I CA 0.008 60.952 61.300 -0.593 0.000 1.267 128 I CB 0.942 38.605 38.000 -0.562 0.000 1.386 128 I HN 0.715 nan 8.210 nan 0.000 0.476 129 G N 3.287 111.914 108.800 -0.289 0.000 2.572 129 G HA2 0.370 4.330 3.960 0.000 0.000 0.261 129 G HA3 0.370 4.330 3.960 0.000 0.000 0.261 129 G C 0.259 175.088 174.900 -0.118 0.000 1.197 129 G CA 0.137 45.154 45.100 -0.138 0.000 0.870 129 G HN 0.692 nan 8.290 nan 0.000 0.548 130 T N -2.624 111.878 114.554 -0.088 0.000 3.516 130 T HA 0.372 4.722 4.350 0.000 0.000 0.300 130 T C 0.215 174.868 174.700 -0.079 0.000 0.995 130 T CA -0.335 61.711 62.100 -0.089 0.000 0.982 130 T CB -0.098 68.709 68.868 -0.102 0.000 1.199 130 T HN 0.317 nan 8.240 nan 0.000 0.481 131 S N 3.339 118.998 115.700 -0.068 0.000 2.513 131 S HA 0.525 4.995 4.470 0.000 0.000 0.276 131 S C 0.309 174.865 174.600 -0.073 0.000 1.254 131 S CA -0.854 57.306 58.200 -0.066 0.000 1.053 131 S CB 0.640 63.805 63.200 -0.060 0.000 0.958 131 S HN 0.858 nan 8.310 nan 0.000 0.491 132 N N 1.388 120.044 118.700 -0.073 0.000 2.476 132 N HA 0.269 5.009 4.740 0.000 0.000 0.275 132 N C 0.664 176.121 175.510 -0.089 0.000 1.190 132 N CA -0.871 52.130 53.050 -0.081 0.000 0.977 132 N CB 0.516 38.962 38.487 -0.068 0.000 1.200 132 N HN 0.473 nan 8.380 nan 0.000 0.515 133 K N 0.019 120.328 120.400 -0.151 0.000 2.147 133 K HA -0.129 4.191 4.320 0.000 0.000 0.205 133 K C 1.273 177.805 176.600 -0.113 0.000 1.049 133 K CA 1.315 57.468 56.287 -0.223 0.000 0.936 133 K CB -0.158 32.029 32.500 -0.522 0.000 0.722 133 K HN 0.640 nan 8.250 nan 0.000 0.446 134 S N 1.478 117.181 115.700 0.005 0.000 2.343 134 S HA -0.196 4.274 4.470 0.000 0.000 0.219 134 S C 1.704 176.333 174.600 0.049 0.000 1.033 134 S CA 1.800 60.076 58.200 0.126 0.000 1.014 134 S CB -0.401 62.918 63.200 0.198 0.000 0.915 134 S HN 0.558 nan 8.310 nan 0.000 0.435 135 E N 1.591 121.802 120.200 0.017 0.000 2.160 135 E HA -0.145 4.205 4.350 0.000 0.000 0.195 135 E C 1.979 178.556 176.600 -0.039 0.000 0.991 135 E CA 1.012 57.406 56.400 -0.010 0.000 0.810 135 E CB -0.631 29.058 29.700 -0.019 0.000 0.742 135 E HN 0.414 nan 8.360 nan 0.000 0.466 136 L N 0.649 121.841 121.223 -0.052 0.000 2.027 136 L HA -0.149 4.191 4.340 0.000 0.000 0.206 136 L C 2.677 179.508 176.870 -0.065 0.000 1.074 136 L CA 1.001 55.798 54.840 -0.072 0.000 0.745 136 L CB -0.349 41.662 42.059 -0.080 0.000 0.898 136 L HN 0.170 nan 8.230 nan 0.000 0.433 137 L N -0.696 120.506 121.223 -0.035 0.000 2.141 137 L HA -0.180 4.160 4.340 0.000 0.000 0.209 137 L C 2.170 179.030 176.870 -0.017 0.000 1.094 137 L CA 0.975 55.806 54.840 -0.014 0.000 0.763 137 L CB -0.231 41.850 42.059 0.037 0.000 0.908 137 L HN 0.282 nan 8.230 nan 0.000 0.437 138 L N -0.517 120.700 121.223 -0.011 0.000 2.567 138 L HA 0.184 4.524 4.340 0.000 0.000 0.225 138 L C 1.257 178.102 176.870 -0.042 0.000 1.119 138 L CA 0.241 55.075 54.840 -0.011 0.000 0.871 138 L CB -0.347 41.719 42.059 0.011 0.000 1.036 138 L HN 0.382 nan 8.230 nan 0.000 0.459 139 G N -0.381 108.373 108.800 -0.076 0.000 2.338 139 G HA2 -0.333 3.627 3.960 0.000 0.000 0.296 139 G HA3 -0.333 3.627 3.960 0.000 0.000 0.296 139 G C 0.320 175.170 174.900 -0.084 0.000 1.040 139 G CA 0.381 45.410 45.100 -0.119 0.000 1.004 139 G HN 0.276 nan 8.290 nan 0.000 0.509 140 Y N 0.269 120.535 120.300 -0.056 0.000 2.181 140 Y HA 0.092 4.642 4.550 0.000 0.000 0.288 140 Y C 2.654 178.523 175.900 -0.053 0.000 1.146 140 Y CA 1.298 59.374 58.100 -0.040 0.000 1.164 140 Y CB -0.582 37.865 38.460 -0.022 0.000 0.982 140 Y HN 0.509 nan 8.280 nan 0.000 0.515 141 G N -0.502 108.257 108.800 -0.069 0.000 2.716 141 G HA2 0.258 4.218 3.960 0.000 0.000 0.251 141 G HA3 0.258 4.218 3.960 0.000 0.000 0.251 141 G C -0.494 174.354 174.900 -0.088 0.000 1.224 141 G CA -0.303 44.753 45.100 -0.073 0.000 0.891 141 G HN 0.084 nan 8.290 nan 0.000 0.561 142 T N 0.951 115.457 114.554 -0.080 0.000 2.771 142 T HA 0.391 4.741 4.350 0.000 0.000 0.281 142 T C 0.679 175.304 174.700 -0.125 0.000 0.982 142 T CA -0.212 61.839 62.100 -0.082 0.000 0.978 142 T CB 0.923 69.760 68.868 -0.052 0.000 0.930 142 T HN 0.522 nan 8.240 nan 0.000 0.447 143 I N 1.516 121.972 120.570 -0.190 0.000 2.683 143 I HA 0.146 4.316 4.170 0.000 0.000 0.286 143 I C -0.086 175.798 176.117 -0.387 0.000 1.175 143 I CA -0.419 60.615 61.300 -0.442 0.000 1.429 143 I CB -0.449 37.189 38.000 -0.603 0.000 1.371 143 I HN 0.750 nan 8.210 nan 0.000 0.569 144 Y N 2.559 122.855 120.300 -0.007 0.000 4.668 144 Y HA -0.211 4.339 4.550 0.000 0.000 0.234 144 Y C 1.263 177.160 175.900 -0.005 0.000 1.056 144 Y CA 0.815 58.907 58.100 -0.014 0.000 2.025 144 Y CB -2.231 36.219 38.460 -0.018 0.000 1.613 144 Y HN 0.896 nan 8.280 nan 0.000 0.653 145 G N 0.382 109.210 108.800 0.048 0.000 3.157 145 G HA2 0.233 4.193 3.960 0.000 0.000 0.206 145 G HA3 0.233 4.193 3.960 0.000 0.000 0.206 145 G C 0.826 175.750 174.900 0.041 0.000 1.903 145 G CA 0.331 45.456 45.100 0.041 0.000 0.771 145 G HN 0.238 nan 8.290 nan 0.000 0.750 146 D N 0.569 120.974 120.400 0.008 0.000 2.363 146 D HA -0.007 4.633 4.640 0.000 0.000 0.220 146 D C 2.172 178.465 176.300 -0.012 0.000 0.994 146 D CA 0.168 54.170 54.000 0.003 0.000 0.890 146 D CB -0.113 40.679 40.800 -0.013 0.000 0.906 146 D HN 0.296 nan 8.370 nan 0.000 0.530 147 L N 0.102 121.303 121.223 -0.036 0.000 2.478 147 L HA 0.160 4.500 4.340 0.000 0.000 0.223 147 L C 1.148 178.016 176.870 -0.005 0.000 1.140 147 L CA 0.011 54.818 54.840 -0.054 0.000 0.842 147 L CB -0.207 41.776 42.059 -0.127 0.000 0.953 147 L HN -0.022 nan 8.230 nan 0.000 0.452 148 A N 0.419 123.271 122.820 0.053 0.000 2.354 148 A HA 0.476 4.796 4.320 0.000 0.000 0.281 148 A C -0.065 177.643 177.584 0.206 0.000 1.174 148 A CA -0.413 51.703 52.037 0.133 0.000 0.828 148 A CB -0.131 18.961 19.000 0.155 0.000 1.099 148 A HN 0.492 nan 8.150 nan 0.000 0.516 149 C N -0.573 118.851 119.300 0.206 0.000 3.275 149 C HA 0.753 5.213 4.460 0.000 0.000 0.340 149 C C 1.162 176.262 174.990 0.183 0.000 1.366 149 C CA -0.049 59.077 59.018 0.180 0.000 1.227 149 C CB 1.155 28.900 27.740 0.008 0.000 1.512 149 C HN 1.414 nan 8.230 nan 0.000 0.461 150 A N 0.548 123.444 122.820 0.126 0.000 1.855 150 A HA 0.557 4.877 4.320 0.000 0.000 0.213 150 A C 0.547 178.310 177.584 0.298 0.000 1.195 150 A CA 1.891 54.057 52.037 0.214 0.000 0.610 150 A CB -0.389 18.765 19.000 0.256 0.000 0.837 150 A HN 1.757 nan 8.150 nan 0.000 0.444 151 F N -3.819 116.179 119.950 0.080 0.000 2.754 151 F HA 0.743 5.270 4.527 -0.000 0.000 0.320 151 F C -1.151 174.735 175.800 0.143 0.000 1.156 151 F CA -1.405 56.673 58.000 0.129 0.000 0.950 151 F CB 1.203 40.274 39.000 0.118 0.000 1.388 151 F HN -0.051 nan 8.300 nan 0.000 0.485 152 N N 0.885 119.805 118.700 0.367 0.000 2.655 152 N HA 0.340 5.080 4.740 0.000 0.000 0.277 152 N C -2.467 173.191 175.510 0.247 0.000 1.177 152 N CA -1.848 51.299 53.050 0.161 0.000 0.882 152 N CB 2.074 40.594 38.487 0.055 0.000 1.481 152 N HN 0.449 nan 8.380 nan 0.000 0.547 153 P HA 0.067 nan 4.420 nan 0.000 0.225 153 P C 0.942 178.222 177.300 -0.034 0.000 1.156 153 P CA 0.773 63.952 63.100 0.131 0.000 0.787 153 P CB 0.297 32.135 31.700 0.230 0.000 0.802 154 I N -5.622 114.930 120.570 -0.030 0.000 4.009 154 I HA 0.488 4.658 4.170 0.000 0.000 0.331 154 I C 1.608 177.674 176.117 -0.085 0.000 1.462 154 I CA -0.255 61.006 61.300 -0.064 0.000 1.117 154 I CB -0.301 37.656 38.000 -0.072 0.000 1.091 154 I HN -0.309 nan 8.210 nan 0.000 0.410 155 G N 1.500 110.251 108.800 -0.080 0.000 2.708 155 G HA2 -0.159 3.801 3.960 0.000 0.000 0.210 155 G HA3 -0.159 3.801 3.960 0.000 0.000 0.210 155 G C 1.340 176.158 174.900 -0.136 0.000 1.141 155 G CA 0.930 45.974 45.100 -0.093 0.000 0.788 155 G HN 0.578 nan 8.290 nan 0.000 0.531 156 S N -1.106 114.505 115.700 -0.149 0.000 2.603 156 S HA 0.417 4.887 4.470 0.000 0.000 0.232 156 S C 0.198 174.664 174.600 -0.225 0.000 1.016 156 S CA -0.492 57.594 58.200 -0.190 0.000 0.976 156 S CB 0.275 63.391 63.200 -0.140 0.000 0.921 156 S HN -0.052 nan 8.310 nan 0.000 0.516 157 L N 3.150 124.277 121.223 -0.161 0.000 2.289 157 L HA 0.522 4.862 4.340 0.000 0.000 0.285 157 L C -0.452 176.351 176.870 -0.111 0.000 1.049 157 L CA -0.704 54.091 54.840 -0.074 0.000 0.804 157 L CB 0.279 42.328 42.059 -0.017 0.000 1.195 157 L HN 0.246 nan 8.230 nan 0.000 0.428 158 Y N 1.882 122.255 120.300 0.121 0.000 2.385 158 Y HA -0.012 4.538 4.550 0.000 0.000 0.346 158 Y C 1.539 177.496 175.900 0.095 0.000 1.270 158 Y CA 0.020 58.205 58.100 0.141 0.000 1.472 158 Y CB 0.408 39.032 38.460 0.273 0.000 1.354 158 Y HN 0.535 nan 8.280 nan 0.000 0.611 159 K N 0.433 121.001 120.400 0.279 0.000 2.044 159 K HA -0.182 4.138 4.320 0.000 0.000 0.210 159 K C 1.937 178.678 176.600 0.235 0.000 1.049 159 K CA 2.128 58.523 56.287 0.180 0.000 0.927 159 K CB -0.542 32.086 32.500 0.214 0.000 0.713 159 K HN 0.649 nan 8.250 nan 0.000 0.443 160 S N 0.631 116.510 115.700 0.298 0.000 2.382 160 S HA -0.128 4.342 4.470 0.000 0.000 0.228 160 S C 1.658 176.287 174.600 0.049 0.000 1.027 160 S CA 1.533 59.879 58.200 0.244 0.000 0.991 160 S CB -0.273 63.041 63.200 0.191 0.000 0.823 160 S HN 0.449 nan 8.310 nan 0.000 0.469 161 E N 0.703 120.913 120.200 0.016 0.000 2.107 161 E HA -0.042 4.308 4.350 0.000 0.000 0.191 161 E C 1.910 178.348 176.600 -0.271 0.000 0.982 161 E CA 0.664 56.959 56.400 -0.176 0.000 0.809 161 E CB -0.129 29.649 29.700 0.130 0.000 0.756 161 E HN 0.331 nan 8.360 nan 0.000 0.459 162 I N 0.720 121.192 120.570 -0.163 0.000 2.118 162 I HA -0.302 3.868 4.170 0.000 0.000 0.241 162 I C 2.134 178.041 176.117 -0.351 0.000 1.070 162 I CA 1.709 62.843 61.300 -0.276 0.000 1.327 162 I CB -1.116 36.711 38.000 -0.288 0.000 1.034 162 I HN 0.163 nan 8.210 nan 0.000 0.405 163 Y N 1.147 121.329 120.300 -0.197 0.000 2.097 163 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 163 Y C 2.726 178.449 175.900 -0.295 0.000 1.152 163 Y CA 1.975 59.971 58.100 -0.173 0.000 1.136 163 Y CB -0.927 37.485 38.460 -0.080 0.000 0.975 163 Y HN 0.166 nan 8.280 nan 0.000 0.498 164 A N -0.601 122.040 122.820 -0.299 0.000 1.933 164 A HA -0.165 4.155 4.320 0.000 0.000 0.218 164 A C 2.181 179.188 177.584 -0.962 0.000 1.175 164 A CA 1.627 53.347 52.037 -0.528 0.000 0.628 164 A CB -1.008 17.557 19.000 -0.726 0.000 0.814 164 A HN 0.441 nan 8.150 nan 0.000 0.444 165 L N -0.335 120.174 121.223 -1.190 0.000 2.056 165 L HA 0.025 4.365 4.340 0.000 0.000 0.207 165 L C 2.645 179.208 176.870 -0.512 0.000 1.078 165 L CA 2.077 56.211 54.840 -1.177 0.000 0.749 165 L CB -0.796 40.784 42.059 -0.799 0.000 0.901 165 L HN 0.316 nan 8.230 nan 0.000 0.433 166 A N -0.579 122.017 122.820 -0.373 0.000 1.908 166 A HA -0.284 4.036 4.320 0.000 0.000 0.218 166 A C 2.468 179.961 177.584 -0.151 0.000 1.181 166 A CA 2.100 54.006 52.037 -0.219 0.000 0.627 166 A CB -0.633 18.250 19.000 -0.195 0.000 0.818 166 A HN 0.500 nan 8.150 nan 0.000 0.445 167 K N -1.855 118.452 120.400 -0.155 0.000 2.097 167 K HA -0.178 4.142 4.320 0.000 0.000 0.205 167 K C 1.915 178.455 176.600 -0.101 0.000 1.050 167 K CA 1.556 57.789 56.287 -0.090 0.000 0.938 167 K CB -0.351 32.119 32.500 -0.051 0.000 0.718 167 K HN 0.572 nan 8.250 nan 0.000 0.442 168 Y N 1.045 121.176 120.300 -0.282 0.000 2.165 168 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 168 Y C 1.267 177.099 175.900 -0.112 0.000 1.155 168 Y CA 1.481 59.463 58.100 -0.198 0.000 1.164 168 Y CB 0.022 38.289 38.460 -0.321 0.000 0.978 168 Y HN -0.003 nan 8.280 nan 0.000 0.513 169 L N 1.046 122.150 121.223 -0.198 0.000 2.627 169 L HA 0.013 4.353 4.340 0.000 0.000 0.232 169 L C 0.279 177.048 176.870 -0.168 0.000 1.150 169 L CA 0.307 55.019 54.840 -0.214 0.000 0.917 169 L CB -0.525 41.491 42.059 -0.070 0.000 1.104 169 L HN 0.275 nan 8.230 nan 0.000 0.445 170 N N 0.156 118.762 118.700 -0.156 0.000 2.725 170 N HA -0.195 4.545 4.740 0.000 0.000 0.249 170 N C -0.043 175.450 175.510 -0.030 0.000 1.103 170 N CA 0.569 53.563 53.050 -0.093 0.000 0.707 170 N CB -1.297 37.128 38.487 -0.103 0.000 1.043 170 N HN 0.151 nan 8.380 nan 0.000 0.553 171 L N 1.377 122.596 121.223 -0.006 0.000 2.543 171 L HA -0.044 4.296 4.340 0.000 0.000 0.285 171 L C 1.658 178.657 176.870 0.216 0.000 1.236 171 L CA 0.755 55.655 54.840 0.101 0.000 0.871 171 L CB 0.190 42.280 42.059 0.052 0.000 1.121 171 L HN 0.262 nan 8.230 nan 0.000 0.501 172 H N 3.105 122.327 119.070 0.253 0.000 3.073 172 H HA -0.082 4.474 4.556 0.000 0.000 0.340 172 H C 0.956 176.322 175.328 0.064 0.000 1.054 172 H CA 0.889 57.004 56.048 0.112 0.000 1.372 172 H CB 0.800 30.574 29.762 0.020 0.000 1.314 172 H HN 0.827 nan 8.280 nan 0.000 0.603 173 E N 2.897 122.929 120.200 -0.280 0.000 2.204 173 E HA -0.201 4.149 4.350 0.000 0.000 0.195 173 E C 1.072 177.696 176.600 0.041 0.000 0.990 173 E CA 1.111 57.461 56.400 -0.084 0.000 0.821 173 E CB 0.040 29.640 29.700 -0.168 0.000 0.750 173 E HN 0.511 nan 8.360 nan 0.000 0.477 174 N N 0.384 119.166 118.700 0.136 0.000 2.272 174 N HA -0.116 4.624 4.740 0.000 0.000 0.185 174 N C 1.183 176.617 175.510 -0.126 0.000 1.014 174 N CA 0.975 53.992 53.050 -0.056 0.000 0.870 174 N CB -0.324 38.029 38.487 -0.222 0.000 0.975 174 N HN 0.225 nan 8.380 nan 0.000 0.433 175 F N 0.744 120.763 119.950 0.114 0.000 2.146 175 F HA -0.034 4.493 4.527 0.000 0.000 0.298 175 F C 2.068 177.942 175.800 0.123 0.000 1.096 175 F CA 0.514 58.551 58.000 0.062 0.000 1.275 175 F CB -0.358 38.649 39.000 0.012 0.000 1.008 175 F HN -0.003 nan 8.300 nan 0.000 0.480 176 I N -0.005 120.742 120.570 0.294 0.000 2.277 176 I HA -0.190 3.980 4.170 0.000 0.000 0.243 176 I C 2.306 178.540 176.117 0.195 0.000 1.094 176 I CA 1.017 62.496 61.300 0.299 0.000 1.393 176 I CB -1.383 36.719 38.000 0.169 0.000 1.078 176 I HN 0.128 nan 8.210 nan 0.000 0.417 177 K N 1.467 121.928 120.400 0.102 0.000 1.988 177 K HA -0.199 4.121 4.320 0.000 0.000 0.221 177 K C 1.033 177.666 176.600 0.054 0.000 1.053 177 K CA 1.653 57.966 56.287 0.043 0.000 0.959 177 K CB 0.084 32.596 32.500 0.020 0.000 0.728 177 K HN 0.221 nan 8.250 nan 0.000 0.447 197 S N 0.071 115.688 115.700 -0.139 0.000 2.548 197 S HA 0.698 5.168 4.470 0.000 0.000 0.286 197 S C -1.759 172.784 174.600 -0.094 0.000 1.098 197 S CA -0.659 57.401 58.200 -0.235 0.000 0.930 197 S CB 1.416 64.575 63.200 -0.069 0.000 1.070 197 S HN 0.693 nan 8.310 nan 0.000 0.480 198 Y N 2.379 122.656 120.300 -0.038 0.000 2.319 198 Y HA 0.342 4.892 4.550 -0.000 0.000 0.328 198 Y C 1.752 177.666 175.900 0.023 0.000 1.133 198 Y CA 0.095 58.230 58.100 0.059 0.000 1.265 198 Y CB 0.865 39.316 38.460 -0.014 0.000 1.218 198 Y HN 0.902 nan 8.280 nan 0.000 0.508 199 T N 0.017 114.685 114.554 0.189 0.000 2.748 199 T HA 0.081 4.431 4.350 0.000 0.000 0.304 199 T C 1.182 175.934 174.700 0.086 0.000 1.041 199 T CA -0.895 61.269 62.100 0.105 0.000 1.033 199 T CB 0.781 69.705 68.868 0.093 0.000 0.995 199 T HN 0.514 nan 8.240 nan 0.000 0.536 200 K N 0.519 120.946 120.400 0.046 0.000 2.057 200 K HA -0.003 4.317 4.320 0.000 0.000 0.207 200 K C 2.228 178.837 176.600 0.014 0.000 1.049 200 K CA 1.153 57.453 56.287 0.020 0.000 0.931 200 K CB -0.655 31.852 32.500 0.012 0.000 0.714 200 K HN 0.639 nan 8.250 nan 0.000 0.440 201 I N 1.521 122.110 120.570 0.032 0.000 2.127 201 I HA -0.291 3.879 4.170 0.000 0.000 0.241 201 I C 1.685 177.816 176.117 0.024 0.000 1.075 201 I CA 1.533 62.854 61.300 0.034 0.000 1.334 201 I CB -0.541 37.493 38.000 0.058 0.000 1.040 201 I HN 0.106 nan 8.210 nan 0.000 0.405 202 D N 0.594 121.025 120.400 0.052 0.000 2.178 202 D HA -0.211 4.429 4.640 0.000 0.000 0.201 202 D C 2.058 178.226 176.300 -0.221 0.000 0.980 202 D CA 1.339 55.333 54.000 -0.009 0.000 0.842 202 D CB -0.157 40.755 40.800 0.186 0.000 0.948 202 D HN 0.581 nan 8.370 nan 0.000 0.472 203 E N 0.125 120.244 120.200 -0.135 0.000 2.107 203 E HA -0.078 4.272 4.350 0.000 0.000 0.191 203 E C 2.175 178.655 176.600 -0.201 0.000 0.982 203 E CA 1.261 57.516 56.400 -0.242 0.000 0.809 203 E CB -0.502 29.112 29.700 -0.143 0.000 0.756 203 E HN 0.177 nan 8.360 nan 0.000 0.459 204 G N 1.766 110.499 108.800 -0.112 0.000 2.418 204 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 204 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 204 G C 1.650 176.507 174.900 -0.072 0.000 1.158 204 G CA 0.872 45.927 45.100 -0.076 0.000 0.771 204 G HN 0.200 nan 8.290 nan 0.000 0.545 205 L N -0.037 121.144 121.223 -0.070 0.000 2.012 205 L HA -0.076 4.264 4.340 0.000 0.000 0.210 205 L C 2.861 179.705 176.870 -0.044 0.000 1.073 205 L CA 1.660 56.496 54.840 -0.007 0.000 0.748 205 L CB -0.299 41.818 42.059 0.097 0.000 0.891 205 L HN 0.205 nan 8.230 nan 0.000 0.431 206 K N -0.055 120.176 120.400 -0.281 0.000 2.057 206 K HA -0.161 4.159 4.320 0.000 0.000 0.206 206 K C 2.163 178.678 176.600 -0.142 0.000 1.050 206 K CA 1.196 57.307 56.287 -0.293 0.000 0.935 206 K CB -0.085 32.016 32.500 -0.665 0.000 0.715 206 K HN 0.266 nan 8.250 nan 0.000 0.439 207 A N 1.291 124.017 122.820 -0.156 0.000 1.908 207 A HA -0.173 4.147 4.320 0.000 0.000 0.218 207 A C 2.105 179.660 177.584 -0.049 0.000 1.181 207 A CA 1.408 53.386 52.037 -0.098 0.000 0.627 207 A CB -0.639 18.305 19.000 -0.095 0.000 0.818 207 A HN 0.309 nan 8.150 nan 0.000 0.445 208 L N -1.293 119.911 121.223 -0.033 0.000 2.027 208 L HA -0.169 4.171 4.340 0.000 0.000 0.206 208 L C 2.665 179.539 176.870 0.008 0.000 1.074 208 L CA 1.720 56.555 54.840 -0.008 0.000 0.745 208 L CB -0.350 41.711 42.059 0.003 0.000 0.898 208 L HN 0.400 nan 8.230 nan 0.000 0.433 209 E N -0.286 119.931 120.200 0.028 0.000 2.110 209 E HA -0.188 4.162 4.350 0.000 0.000 0.193 209 E C 1.784 178.402 176.600 0.031 0.000 0.988 209 E CA 1.620 58.049 56.400 0.049 0.000 0.804 209 E CB 0.015 29.782 29.700 0.112 0.000 0.745 209 E HN 0.435 nan 8.360 nan 0.000 0.458 210 T N -2.556 112.007 114.554 0.016 0.000 3.186 210 T HA 0.139 4.489 4.350 0.000 0.000 0.257 210 T C -0.117 174.578 174.700 -0.008 0.000 1.029 210 T CA 0.162 62.265 62.100 0.005 0.000 0.916 210 T CB -0.818 68.048 68.868 -0.003 0.000 1.041 210 T HN 0.192 nan 8.240 nan 0.000 0.562 211 N N 1.868 120.563 118.700 -0.007 0.000 2.701 211 N HA -0.167 4.573 4.740 0.000 0.000 0.252 211 N C -0.667 174.832 175.510 -0.018 0.000 1.002 211 N CA 0.805 53.849 53.050 -0.011 0.000 0.758 211 N CB -1.123 37.361 38.487 -0.006 0.000 0.937 211 N HN 0.451 nan 8.380 nan 0.000 0.538 212 D N 0.726 121.109 120.400 -0.028 0.000 2.662 212 D HA -0.004 4.636 4.640 0.000 0.000 0.228 212 D C 0.945 177.226 176.300 -0.032 0.000 1.093 212 D CA 0.210 54.189 54.000 -0.035 0.000 1.075 212 D CB -0.079 40.689 40.800 -0.054 0.000 1.122 212 D HN 0.346 nan 8.370 nan 0.000 0.475 213 E N 0.782 120.968 120.200 -0.024 0.000 2.339 213 E HA -0.240 4.110 4.350 0.000 0.000 0.201 213 E C 1.550 178.136 176.600 -0.023 0.000 1.015 213 E CA 0.713 57.101 56.400 -0.021 0.000 0.841 213 E CB 0.314 30.005 29.700 -0.015 0.000 0.754 213 E HN 0.421 nan 8.360 nan 0.000 0.508 214 K N 0.367 120.751 120.400 -0.026 0.000 2.076 214 K HA -0.128 4.192 4.320 0.000 0.000 0.204 214 K C 2.107 178.688 176.600 -0.032 0.000 1.051 214 K CA 0.539 56.810 56.287 -0.027 0.000 0.949 214 K CB 0.044 32.527 32.500 -0.027 0.000 0.726 214 K HN 0.034 nan 8.250 nan 0.000 0.443 215 L N 1.510 122.709 121.223 -0.041 0.000 2.131 215 L HA 0.002 4.342 4.340 0.000 0.000 0.206 215 L C 1.870 178.714 176.870 -0.043 0.000 1.087 215 L CA 1.130 55.941 54.840 -0.048 0.000 0.767 215 L CB -0.266 41.752 42.059 -0.069 0.000 0.917 215 L HN 0.179 nan 8.230 nan 0.000 0.441 216 L N -0.573 120.627 121.223 -0.040 0.000 2.021 216 L HA -0.319 4.021 4.340 0.000 0.000 0.215 216 L C 2.683 179.538 176.870 -0.025 0.000 1.074 216 L CA 1.816 56.637 54.840 -0.032 0.000 0.760 216 L CB -0.644 41.400 42.059 -0.027 0.000 0.889 216 L HN 0.281 nan 8.230 nan 0.000 0.433 217 R N -0.957 119.529 120.500 -0.023 0.000 2.115 217 R HA -0.101 4.239 4.340 0.000 0.000 0.230 217 R C 2.204 178.492 176.300 -0.019 0.000 1.111 217 R CA 1.593 57.682 56.100 -0.018 0.000 0.976 217 R CB -0.764 29.526 30.300 -0.016 0.000 0.870 217 R HN 0.315 nan 8.270 nan 0.000 0.445 218 T N 1.677 116.217 114.554 -0.023 0.000 2.803 218 T HA -0.070 4.280 4.350 0.000 0.000 0.269 218 T C 0.974 175.661 174.700 -0.022 0.000 1.052 218 T CA 0.965 63.050 62.100 -0.024 0.000 1.136 218 T CB -0.103 68.747 68.868 -0.030 0.000 0.864 218 T HN 0.061 nan 8.240 nan 0.000 0.467 219 L N 0.852 122.060 121.223 -0.024 0.000 2.431 219 L HA 0.415 4.755 4.340 0.000 0.000 0.260 219 L C 0.223 177.083 176.870 -0.016 0.000 1.098 219 L CA -1.035 53.791 54.840 -0.023 0.000 0.800 219 L CB 0.356 42.398 42.059 -0.029 0.000 1.210 219 L HN 0.006 nan 8.230 nan 0.000 0.465 220 D N 0.364 120.755 120.400 -0.014 0.000 2.343 220 D HA 0.129 4.769 4.640 0.000 0.000 0.255 220 D C -1.794 174.502 176.300 -0.008 0.000 1.187 220 D CA -1.330 52.665 54.000 -0.009 0.000 0.875 220 D CB 1.386 42.182 40.800 -0.007 0.000 1.136 220 D HN 0.144 nan 8.370 nan 0.000 0.469 221 P HA -0.123 nan 4.420 nan 0.000 0.215 221 P C 1.180 178.478 177.300 -0.003 0.000 1.153 221 P CA 0.824 63.920 63.100 -0.005 0.000 0.853 221 P CB 0.227 31.924 31.700 -0.004 0.000 0.788 222 S N -0.515 115.184 115.700 -0.001 0.000 2.370 222 S HA -0.156 4.314 4.470 0.000 0.000 0.226 222 S C 1.750 176.351 174.600 0.002 0.000 1.033 222 S CA 1.027 59.227 58.200 0.001 0.000 1.011 222 S CB -1.142 62.059 63.200 0.001 0.000 0.852 222 S HN 0.053 nan 8.310 nan 0.000 0.457 223 L N 2.319 123.542 121.223 0.001 0.000 1.970 223 L HA -0.075 4.265 4.340 0.000 0.000 0.212 223 L C 1.889 178.760 176.870 0.002 0.000 1.071 223 L CA 1.737 56.578 54.840 0.002 0.000 0.751 223 L CB -0.865 41.193 42.059 -0.001 0.000 0.889 223 L HN 0.182 nan 8.230 nan 0.000 0.432 224 I N 0.273 120.842 120.570 -0.002 0.000 2.194 224 I HA -0.200 3.970 4.170 0.000 0.000 0.246 224 I C 1.831 177.949 176.117 0.002 0.000 1.093 224 I CA 1.015 62.314 61.300 -0.002 0.000 1.355 224 I CB -2.278 35.718 38.000 -0.007 0.000 1.046 224 I HN 0.332 nan 8.210 nan 0.000 0.413 228 K N 1.130 121.538 120.400 0.013 0.000 2.026 228 K HA -0.144 4.176 4.320 0.000 0.000 0.208 228 K C 1.581 178.190 176.600 0.016 0.000 1.048 228 K CA 2.295 58.590 56.287 0.013 0.000 0.929 228 K CB -0.094 32.412 32.500 0.010 0.000 0.713 228 K HN 0.190 nan 8.250 nan 0.000 0.439 229 N N 0.467 119.176 118.700 0.015 0.000 2.094 229 N HA -0.146 4.594 4.740 0.000 0.000 0.191 229 N C 0.401 175.924 175.510 0.022 0.000 1.023 229 N CA 1.025 54.086 53.050 0.019 0.000 0.857 229 N CB 0.192 38.689 38.487 0.017 0.000 1.013 229 N HN -0.039 nan 8.380 nan 0.000 0.426 233 K N 0.177 120.618 120.400 0.069 0.000 2.365 233 K HA 0.063 4.383 4.320 0.000 0.000 0.199 233 K C 0.360 177.080 176.600 0.201 0.000 1.045 233 K CA 1.442 57.802 56.287 0.123 0.000 0.962 233 K CB 0.099 32.656 32.500 0.095 0.000 0.759 233 K HN 0.116 nan 8.250 nan 0.000 0.469 234 N N 0.405 119.135 118.700 0.049 0.000 2.338 234 N HA 0.144 4.884 4.740 0.000 0.000 0.251 234 N C 0.393 175.721 175.510 -0.304 0.000 1.199 234 N CA 0.277 53.215 53.050 -0.185 0.000 0.879 234 N CB 1.399 39.773 38.487 -0.189 0.000 1.159 234 N HN 0.280 nan 8.380 nan 0.000 0.514 235 A N 0.637 123.405 122.820 -0.088 0.000 2.014 235 A HA -0.079 4.241 4.320 0.000 0.000 0.218 235 A C 1.694 179.229 177.584 -0.081 0.000 1.163 235 A CA 0.591 52.587 52.037 -0.067 0.000 0.652 235 A CB -0.784 18.230 19.000 0.022 0.000 0.808 235 A HN 0.393 nan 8.150 nan 0.000 0.449 236 F N 0.268 120.207 119.950 -0.018 0.000 2.408 236 F HA -0.013 4.514 4.527 0.000 0.000 0.300 236 F C 1.602 177.379 175.800 -0.040 0.000 1.090 236 F CA 1.261 59.249 58.000 -0.019 0.000 1.427 236 F CB -0.403 38.589 39.000 -0.014 0.000 1.070 236 F HN 0.050 nan 8.300 nan 0.000 0.549 237 K N 0.872 120.839 120.400 -0.721 0.000 2.155 237 K HA 0.044 4.364 4.320 0.000 0.000 0.203 237 K C 2.209 178.662 176.600 -0.244 0.000 1.052 237 K CA 1.007 56.978 56.287 -0.527 0.000 0.948 237 K CB -0.618 31.516 32.500 -0.610 0.000 0.728 237 K HN 0.464 nan 8.250 nan 0.000 0.448 238 G N 1.468 110.161 108.800 -0.178 0.000 2.920 238 G HA2 -0.041 3.919 3.960 0.000 0.000 0.208 238 G HA3 -0.041 3.919 3.960 0.000 0.000 0.208 238 G C 0.217 175.097 174.900 -0.032 0.000 1.159 238 G CA 0.076 45.122 45.100 -0.091 0.000 0.784 238 G HN 0.133 nan 8.290 nan 0.000 0.535 242 E N 2.016 122.246 120.200 0.050 0.000 2.180 242 E HA 0.384 4.734 4.350 0.000 0.000 0.283 242 E C -0.616 176.000 176.600 0.026 0.000 1.061 242 E CA -0.432 55.989 56.400 0.036 0.000 0.861 242 E CB 0.326 30.044 29.700 0.031 0.000 1.056 242 E HN 0.306 nan 8.360 nan 0.000 0.407 243 I N 5.380 125.964 120.570 0.023 0.000 2.342 243 I HA 0.126 4.296 4.170 0.000 0.000 0.291 243 I C 0.055 176.180 176.117 0.014 0.000 1.010 243 I CA -0.832 60.478 61.300 0.017 0.000 1.308 243 I CB 0.951 38.961 38.000 0.017 0.000 1.400 243 I HN 0.579 nan 8.210 nan 0.000 0.488 244 L N 7.387 128.616 121.223 0.010 0.000 2.456 244 L HA 0.177 4.517 4.340 0.000 0.000 0.272 244 L C 0.191 177.066 176.870 0.008 0.000 1.189 244 L CA 0.796 55.641 54.840 0.008 0.000 0.846 244 L CB 0.109 42.171 42.059 0.006 0.000 1.111 244 L HN 0.526 nan 8.230 nan 0.000 0.475 245 E N 0.000 120.205 120.200 0.008 0.000 2.725 245 E HA 0.000 4.350 4.350 0.000 0.000 0.291 245 E CA 0.000 56.404 56.400 0.007 0.000 0.976 245 E CB 0.000 29.705 29.700 0.008 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440