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 1yba_1_B DATA FIRST_RESID 5 DATA SEQUENCE SLEKDKIKFL LVEGVHQKAL ESLRAAGYTN IEFHKGALDD EQLKESIRDA DATA SEQUENCE HFIGLRSRTH LTEDVINAAE KLVAIGCFCI GTNQVDLDAA AKRGIPVFNA DATA SEQUENCE PFSNTRSVAE LVIGELLLLL RGVPEANAKA HRGVWNKLAA GSFEARGKKL DATA SEQUENCE GIIGYGHIGT QLGILAESLG XYVYFYDIEN KLPLGNATQV QHLSDLLNXS DATA SEQUENCE DVVSLHVPEN PSTKNXXGAK EISLXKPGSL LINASRGTVV DIPALCDALA DATA SEQUENCE SKHLAGAAID VFPTEPATNS DPFTSPLCEF DNVLLTPHIG GSTQEAQENI DATA SEQUENCE GLEVAGKLIK YSDNGSTLSA VNFPEVSLPL HGGRRLXHIH ENRPGVLTAL DATA SEQUENCE NKIFAEQGVN IAAQYLQTSA QXGYVVIDIE ADEDVAEKAL QAXKAIPGTI DATA SEQUENCE RARLLY 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.565 174.600 -0.058 0.000 1.055 5 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 5 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 6 L N 2.659 123.862 121.223 -0.033 0.000 2.653 6 L HA 0.296 4.454 4.340 -0.303 0.000 0.232 6 L C 1.494 178.363 176.870 -0.003 0.000 1.169 6 L CA 0.711 55.542 54.840 -0.014 0.000 0.951 6 L CB -0.109 41.946 42.059 -0.007 0.000 1.181 6 L HN 0.522 nan 8.230 nan 0.000 0.460 7 E N -1.456 118.739 120.200 -0.009 0.000 2.354 7 E HA -0.043 4.125 4.350 -0.303 0.000 0.203 7 E C 1.497 178.099 176.600 0.004 0.000 0.841 7 E CA -0.347 56.056 56.400 0.006 0.000 1.046 7 E CB -0.005 29.705 29.700 0.017 0.000 1.040 7 E HN 0.203 nan 8.360 nan 0.000 0.504 8 K N 1.373 121.749 120.400 -0.040 0.000 2.148 8 K HA -0.113 4.025 4.320 -0.303 0.000 0.204 8 K C 1.544 178.157 176.600 0.021 0.000 1.050 8 K CA 1.532 57.778 56.287 -0.069 0.000 0.942 8 K CB -0.086 32.174 32.500 -0.400 0.000 0.724 8 K HN 0.269 nan 8.250 nan 0.000 0.446 9 D N 0.812 121.211 120.400 -0.003 0.000 2.378 9 D HA -0.131 4.327 4.640 -0.303 0.000 0.227 9 D C 0.723 177.065 176.300 0.071 0.000 1.012 9 D CA 0.836 54.859 54.000 0.039 0.000 0.905 9 D CB 0.039 40.844 40.800 0.008 0.000 0.895 9 D HN 0.110 nan 8.370 nan 0.000 0.532 10 K N -0.160 120.277 120.400 0.061 0.000 2.374 10 K HA 0.209 4.346 4.320 -0.303 0.000 0.202 10 K C 0.099 176.704 176.600 0.008 0.000 1.040 10 K CA -0.386 55.934 56.287 0.054 0.000 1.085 10 K CB 1.165 33.688 32.500 0.038 0.000 0.873 10 K HN 0.097 nan 8.250 nan 0.000 0.539 11 I N 2.737 123.325 120.570 0.030 0.000 2.281 11 I HA 0.102 4.090 4.170 -0.303 0.000 0.293 11 I C 0.119 176.354 176.117 0.196 0.000 1.085 11 I CA -0.307 60.941 61.300 -0.088 0.000 1.257 11 I CB 0.335 38.444 38.000 0.182 0.000 1.430 11 I HN 0.019 nan 8.210 nan 0.000 0.489 12 K N 6.211 126.747 120.400 0.227 0.000 2.379 12 K HA 0.252 4.390 4.320 -0.303 0.000 0.284 12 K C -1.170 175.543 176.600 0.190 0.000 1.044 12 K CA -0.096 56.353 56.287 0.270 0.000 0.974 12 K CB 0.469 33.114 32.500 0.242 0.000 0.962 12 K HN 0.192 nan 8.250 nan 0.000 0.474 13 F N 4.899 124.976 119.950 0.213 0.000 2.411 13 F HA 0.284 4.619 4.527 -0.321 0.000 0.352 13 F C -0.194 175.705 175.800 0.164 0.000 1.123 13 F CA -0.956 57.162 58.000 0.196 0.000 1.044 13 F CB 1.150 40.206 39.000 0.092 0.000 1.135 13 F HN 0.338 nan 8.300 nan 0.000 0.461 14 L N 5.826 127.216 121.223 0.279 0.000 2.265 14 L HA 0.562 4.720 4.340 -0.303 0.000 0.289 14 L C -1.267 175.742 176.870 0.231 0.000 1.033 14 L CA -0.242 54.738 54.840 0.233 0.000 0.814 14 L CB 0.440 42.597 42.059 0.163 0.000 1.203 14 L HN 0.460 nan 8.230 nan 0.000 0.423 15 L N 6.608 127.978 121.223 0.246 0.000 2.333 15 L HA 0.736 4.894 4.340 -0.303 0.000 0.280 15 L C -0.433 176.562 176.870 0.208 0.000 1.004 15 L CA -0.957 54.004 54.840 0.201 0.000 0.820 15 L CB 1.809 43.994 42.059 0.209 0.000 1.247 15 L HN 0.502 nan 8.230 nan 0.000 0.416 16 V N -0.994 118.979 119.914 0.099 0.000 3.046 16 V HA 0.572 4.510 4.120 -0.303 0.000 0.316 16 V C 0.118 176.209 176.094 -0.004 0.000 1.104 16 V CA -0.640 61.683 62.300 0.038 0.000 1.006 16 V CB 1.701 33.529 31.823 0.009 0.000 1.058 16 V HN 0.894 nan 8.190 nan 0.000 0.440 17 E N 0.816 120.987 120.200 -0.048 0.000 3.070 17 E HA -0.179 3.989 4.350 -0.303 0.000 0.285 17 E C 0.930 177.517 176.600 -0.022 0.000 0.972 17 E CA 0.682 57.060 56.400 -0.037 0.000 0.915 17 E CB -1.572 28.126 29.700 -0.002 0.000 1.466 17 E HN 2.269 nan 8.360 nan 0.000 0.432 18 G N -0.025 108.738 108.800 -0.062 0.000 2.298 18 G HA2 -0.283 3.495 3.960 -0.303 0.000 0.287 18 G HA3 -0.283 3.495 3.960 -0.303 0.000 0.287 18 G C 0.492 175.514 174.900 0.203 0.000 1.075 18 G CA 0.319 45.443 45.100 0.040 0.000 0.960 18 G HN 0.946 nan 8.290 nan 0.000 0.502 19 V N -2.425 117.620 119.914 0.219 0.000 3.332 19 V HA 0.491 4.429 4.120 -0.303 0.000 0.305 19 V C 1.141 177.303 176.094 0.113 0.000 1.114 19 V CA -0.036 62.313 62.300 0.083 0.000 1.194 19 V CB 0.685 32.351 31.823 -0.262 0.000 1.027 19 V HN 0.669 nan 8.190 nan 0.000 0.492 20 H N 1.494 120.573 119.070 0.015 0.000 2.790 20 H HA 0.176 4.549 4.556 -0.305 0.000 0.358 20 H C 1.164 176.433 175.328 -0.098 0.000 1.103 20 H CA 0.460 56.506 56.048 -0.003 0.000 1.426 20 H CB 0.988 30.766 29.762 0.026 0.000 1.424 20 H HN 0.776 nan 8.280 nan 0.000 0.599 21 Q N 3.330 122.837 119.800 -0.489 0.000 2.135 21 Q HA -0.170 3.988 4.340 -0.303 0.000 0.204 21 Q C 1.728 177.662 176.000 -0.111 0.000 0.981 21 Q CA 1.297 56.898 55.803 -0.335 0.000 0.856 21 Q CB -0.015 28.514 28.738 -0.349 0.000 0.902 21 Q HN 0.692 nan 8.270 nan 0.000 0.425 22 K N 0.390 120.890 120.400 0.167 0.000 2.113 22 K HA -0.164 3.974 4.320 -0.303 0.000 0.208 22 K C 2.058 178.685 176.600 0.044 0.000 1.047 22 K CA 1.108 57.472 56.287 0.129 0.000 0.928 22 K CB -0.223 32.383 32.500 0.175 0.000 0.716 22 K HN 0.157 nan 8.250 nan 0.000 0.446 23 A N 1.488 124.345 122.820 0.062 0.000 1.884 23 A HA -0.213 3.925 4.320 -0.303 0.000 0.219 23 A C 2.161 179.688 177.584 -0.094 0.000 1.197 23 A CA 1.674 53.734 52.037 0.038 0.000 0.637 23 A CB -0.618 18.383 19.000 0.002 0.000 0.827 23 A HN 0.148 nan 8.150 nan 0.000 0.450 24 L N -0.605 120.502 121.223 -0.193 0.000 2.072 24 L HA -0.116 4.042 4.340 -0.303 0.000 0.205 24 L C 2.428 179.194 176.870 -0.174 0.000 1.079 24 L CA 1.925 56.620 54.840 -0.241 0.000 0.752 24 L CB -0.656 41.190 42.059 -0.355 0.000 0.906 24 L HN 0.453 nan 8.230 nan 0.000 0.436 25 E N -0.747 119.374 120.200 -0.132 0.000 2.085 25 E HA -0.209 3.959 4.350 -0.303 0.000 0.194 25 E C 2.288 178.837 176.600 -0.084 0.000 0.994 25 E CA 1.493 57.836 56.400 -0.094 0.000 0.801 25 E CB -0.148 29.514 29.700 -0.063 0.000 0.743 25 E HN 0.365 nan 8.360 nan 0.000 0.453 26 S N 0.935 116.589 115.700 -0.077 0.000 2.353 26 S HA -0.162 4.126 4.470 -0.303 0.000 0.222 26 S C 2.022 176.560 174.600 -0.103 0.000 1.035 26 S CA 0.917 59.071 58.200 -0.075 0.000 1.025 26 S CB -0.303 62.860 63.200 -0.062 0.000 0.902 26 S HN 0.180 nan 8.310 nan 0.000 0.440 27 L N 0.965 122.088 121.223 -0.165 0.000 1.990 27 L HA -0.199 3.959 4.340 -0.303 0.000 0.213 27 L C 2.775 179.570 176.870 -0.126 0.000 1.072 27 L CA 1.559 56.255 54.840 -0.240 0.000 0.755 27 L CB -0.509 41.288 42.059 -0.437 0.000 0.889 27 L HN 0.258 nan 8.230 nan 0.000 0.432 28 R N -0.387 120.038 120.500 -0.125 0.000 2.092 28 R HA -0.097 4.061 4.340 -0.303 0.000 0.231 28 R C 2.372 178.622 176.300 -0.084 0.000 1.119 28 R CA 1.152 57.195 56.100 -0.095 0.000 0.970 28 R CB -0.428 29.818 30.300 -0.091 0.000 0.864 28 R HN 0.372 nan 8.270 nan 0.000 0.440 29 A N 1.262 124.037 122.820 -0.076 0.000 1.972 29 A HA -0.047 4.091 4.320 -0.303 0.000 0.219 29 A C 2.147 179.689 177.584 -0.070 0.000 1.169 29 A CA 1.555 53.552 52.037 -0.067 0.000 0.635 29 A CB -0.319 18.646 19.000 -0.057 0.000 0.810 29 A HN 0.360 nan 8.150 nan 0.000 0.446 30 A N -1.865 120.921 122.820 -0.056 0.000 2.259 30 A HA 0.418 4.556 4.320 -0.303 0.000 0.208 30 A C 1.743 179.218 177.584 -0.181 0.000 1.201 30 A CA 1.157 53.168 52.037 -0.044 0.000 0.824 30 A CB -0.947 18.102 19.000 0.082 0.000 0.838 30 A HN 1.835 nan 8.150 nan 0.000 0.485 31 G N -2.248 106.434 108.800 -0.197 0.000 2.175 31 G HA2 -0.287 3.491 3.960 -0.303 0.000 0.244 31 G HA3 -0.287 3.491 3.960 -0.303 0.000 0.244 31 G C -0.065 174.619 174.900 -0.359 0.000 0.982 31 G CA 0.275 45.201 45.100 -0.291 0.000 0.641 31 G HN 0.462 nan 8.290 nan 0.000 0.527 32 Y N 2.045 122.268 120.300 -0.129 0.000 2.650 32 Y HA 0.460 4.836 4.550 -0.291 0.000 0.343 32 Y C 1.759 177.565 175.900 -0.157 0.000 1.078 32 Y CA 0.357 58.372 58.100 -0.143 0.000 1.356 32 Y CB 0.841 39.083 38.460 -0.363 0.000 1.204 32 Y HN 0.225 nan 8.280 nan 0.000 0.508 33 T N -2.765 111.810 114.554 0.035 0.000 3.054 33 T HA 0.069 4.237 4.350 -0.303 0.000 0.255 33 T C 0.418 175.153 174.700 0.057 0.000 1.035 33 T CA -0.331 61.774 62.100 0.009 0.000 0.941 33 T CB -0.109 68.750 68.868 -0.015 0.000 1.026 33 T HN 0.288 nan 8.240 nan 0.000 0.533 34 N N 2.065 120.850 118.700 0.141 0.000 2.719 34 N HA 0.333 4.891 4.740 -0.303 0.000 0.243 34 N C -1.183 174.458 175.510 0.220 0.000 1.104 34 N CA -0.710 52.441 53.050 0.169 0.000 0.981 34 N CB -0.331 38.272 38.487 0.193 0.000 1.290 34 N HN 0.508 nan 8.380 nan 0.000 0.513 35 I N 1.179 121.833 120.570 0.140 0.000 2.447 35 I HA 0.244 4.232 4.170 -0.303 0.000 0.287 35 I C 0.069 176.264 176.117 0.130 0.000 1.023 35 I CA -0.736 60.652 61.300 0.147 0.000 1.083 35 I CB 1.978 40.002 38.000 0.040 0.000 1.245 35 I HN 0.256 nan 8.210 nan 0.000 0.434 36 E N 6.515 126.817 120.200 0.170 0.000 2.081 36 E HA 0.314 4.482 4.350 -0.303 0.000 0.276 36 E C -1.755 174.940 176.600 0.159 0.000 0.950 36 E CA -0.586 55.889 56.400 0.127 0.000 0.776 36 E CB 1.186 30.978 29.700 0.153 0.000 1.094 36 E HN 0.410 nan 8.360 nan 0.000 0.402 37 F N 5.377 125.229 119.950 -0.164 0.000 2.467 37 F HA 0.379 4.724 4.527 -0.303 0.000 0.336 37 F C -1.013 174.561 175.800 -0.376 0.000 1.123 37 F CA -0.678 57.223 58.000 -0.165 0.000 0.964 37 F CB 0.919 39.845 39.000 -0.124 0.000 1.136 37 F HN 0.471 nan 8.300 nan 0.000 0.447 38 H N 5.204 123.944 119.070 -0.551 0.000 2.538 38 H HA 0.229 4.601 4.556 -0.306 0.000 0.353 38 H C 0.340 175.198 175.328 -0.784 0.000 1.109 38 H CA -0.594 55.122 56.048 -0.554 0.000 1.192 38 H CB 2.561 32.174 29.762 -0.248 0.000 1.555 38 H HN 0.719 nan 8.280 nan 0.000 0.518 39 K N 1.998 122.102 120.400 -0.494 0.000 2.167 39 K HA 0.052 4.189 4.320 -0.303 0.000 0.203 39 K C 0.996 177.491 176.600 -0.175 0.000 1.052 39 K CA 0.641 56.706 56.287 -0.369 0.000 0.956 39 K CB 0.242 32.599 32.500 -0.239 0.000 0.735 39 K HN 0.663 nan 8.250 nan 0.000 0.451 40 G N -0.354 108.376 108.800 -0.117 0.000 2.642 40 G HA2 0.588 4.366 3.960 -0.303 0.000 0.291 40 G HA3 0.588 4.366 3.960 -0.303 0.000 0.291 40 G C -1.226 173.625 174.900 -0.081 0.000 1.345 40 G CA -0.503 44.548 45.100 -0.081 0.000 1.043 40 G HN 0.290 nan 8.290 nan 0.000 0.528 41 A N -1.036 121.736 122.820 -0.080 0.000 2.302 41 A HA 0.691 4.829 4.320 -0.303 0.000 0.285 41 A C -0.156 177.353 177.584 -0.124 0.000 1.105 41 A CA -0.443 51.537 52.037 -0.095 0.000 0.816 41 A CB 0.460 19.405 19.000 -0.091 0.000 1.067 41 A HN 0.527 nan 8.150 nan 0.000 0.489 42 L N 1.807 122.941 121.223 -0.147 0.000 2.325 42 L HA 0.289 4.447 4.340 -0.303 0.000 0.279 42 L C 0.370 177.166 176.870 -0.123 0.000 1.054 42 L CA -0.979 53.759 54.840 -0.170 0.000 0.804 42 L CB 1.289 43.212 42.059 -0.226 0.000 1.200 42 L HN 0.977 nan 8.230 nan 0.000 0.436 43 D N 0.942 121.279 120.400 -0.106 0.000 2.278 43 D HA -0.108 4.350 4.640 -0.303 0.000 0.240 43 D C 0.397 176.652 176.300 -0.075 0.000 1.347 43 D CA -0.015 53.936 54.000 -0.081 0.000 0.945 43 D CB 0.662 41.424 40.800 -0.063 0.000 1.175 43 D HN 0.433 nan 8.370 nan 0.000 0.519 44 D N -0.787 119.579 120.400 -0.057 0.000 2.110 44 D HA -0.136 4.322 4.640 -0.303 0.000 0.202 44 D C 1.697 177.971 176.300 -0.043 0.000 0.975 44 D CA 0.986 54.958 54.000 -0.047 0.000 0.839 44 D CB -0.409 40.370 40.800 -0.034 0.000 0.996 44 D HN 0.712 nan 8.370 nan 0.000 0.464 45 E N 0.612 120.789 120.200 -0.038 0.000 2.169 45 E HA -0.256 3.912 4.350 -0.303 0.000 0.202 45 E C 2.035 178.612 176.600 -0.039 0.000 1.016 45 E CA 1.655 58.036 56.400 -0.033 0.000 0.817 45 E CB 0.098 29.781 29.700 -0.028 0.000 0.736 45 E HN 0.409 nan 8.360 nan 0.000 0.462 46 Q N -0.627 119.140 119.800 -0.055 0.000 2.378 46 Q HA -0.020 4.138 4.340 -0.303 0.000 0.229 46 Q C 2.162 178.108 176.000 -0.090 0.000 0.882 46 Q CA 0.072 55.833 55.803 -0.069 0.000 0.936 46 Q CB -0.107 28.580 28.738 -0.085 0.000 1.092 46 Q HN 0.288 nan 8.270 nan 0.000 0.535 47 L N 2.100 123.269 121.223 -0.089 0.000 2.017 47 L HA -0.099 4.059 4.340 -0.303 0.000 0.208 47 L C 2.465 179.306 176.870 -0.048 0.000 1.073 47 L CA 2.148 56.941 54.840 -0.078 0.000 0.745 47 L CB -0.601 41.417 42.059 -0.068 0.000 0.894 47 L HN 0.211 nan 8.230 nan 0.000 0.432 48 K N -0.680 119.697 120.400 -0.040 0.000 2.032 48 K HA -0.288 3.850 4.320 -0.303 0.000 0.209 48 K C 2.096 178.681 176.600 -0.024 0.000 1.048 48 K CA 1.865 58.135 56.287 -0.029 0.000 0.927 48 K CB -0.135 32.350 32.500 -0.025 0.000 0.712 48 K HN 0.434 nan 8.250 nan 0.000 0.441 49 E N 0.439 120.625 120.200 -0.023 0.000 2.012 49 E HA -0.146 4.022 4.350 -0.303 0.000 0.197 49 E C 1.860 178.459 176.600 -0.001 0.000 1.007 49 E CA 2.320 58.713 56.400 -0.012 0.000 0.816 49 E CB -0.314 29.378 29.700 -0.013 0.000 0.762 49 E HN 0.220 nan 8.360 nan 0.000 0.451 50 S N -0.227 115.470 115.700 -0.004 0.000 2.400 50 S HA -0.091 4.197 4.470 -0.303 0.000 0.232 50 S C 1.905 176.520 174.600 0.026 0.000 1.025 50 S CA 1.107 59.322 58.200 0.025 0.000 0.993 50 S CB -0.230 62.979 63.200 0.015 0.000 0.808 50 S HN 0.379 nan 8.310 nan 0.000 0.478 51 I N 0.836 121.407 120.570 0.000 0.000 3.728 51 I HA 0.087 4.075 4.170 -0.303 0.000 0.307 51 I C 2.296 178.397 176.117 -0.026 0.000 1.276 51 I CA 0.099 61.395 61.300 -0.006 0.000 1.285 51 I CB -0.065 37.925 38.000 -0.016 0.000 1.038 51 I HN 0.150 nan 8.210 nan 0.000 0.445 52 R N 1.216 121.703 120.500 -0.022 0.000 2.096 52 R HA -0.183 3.975 4.340 -0.303 0.000 0.235 52 R C 0.884 177.152 176.300 -0.053 0.000 1.127 52 R CA 1.995 58.075 56.100 -0.034 0.000 0.968 52 R CB -0.033 30.255 30.300 -0.020 0.000 0.861 52 R HN 0.505 nan 8.270 nan 0.000 0.440 53 D N -1.419 118.959 120.400 -0.037 0.000 2.479 53 D HA 0.101 4.559 4.640 -0.303 0.000 0.218 53 D C -0.454 175.817 176.300 -0.049 0.000 1.177 53 D CA -0.212 53.760 54.000 -0.048 0.000 0.830 53 D CB 0.291 41.098 40.800 0.012 0.000 1.014 53 D HN 0.111 nan 8.370 nan 0.000 0.503 54 A N 0.428 123.219 122.820 -0.048 0.000 2.366 54 A HA 0.327 4.465 4.320 -0.303 0.000 0.272 54 A C 0.245 177.747 177.584 -0.137 0.000 1.135 54 A CA -0.298 51.735 52.037 -0.007 0.000 0.804 54 A CB 0.278 19.289 19.000 0.018 0.000 1.064 54 A HN 0.156 nan 8.150 nan 0.000 0.499 55 H N 1.207 120.186 119.070 -0.152 0.000 2.448 55 H HA 0.250 4.622 4.556 -0.306 0.000 0.292 55 H C -0.698 174.175 175.328 -0.758 0.000 1.035 55 H CA 1.470 57.296 56.048 -0.371 0.000 1.349 55 H CB 0.102 29.713 29.762 -0.252 0.000 1.425 55 H HN 0.598 nan 8.280 nan 0.000 0.539 56 F N -0.426 119.350 119.950 -0.289 0.000 2.578 56 F HA 0.406 4.753 4.527 -0.301 0.000 0.311 56 F C -0.658 175.088 175.800 -0.089 0.000 1.094 56 F CA -1.080 56.748 58.000 -0.288 0.000 0.923 56 F CB 2.304 40.881 39.000 -0.705 0.000 1.230 56 F HN -0.182 nan 8.300 nan 0.000 0.450 57 I N 1.363 122.047 120.570 0.191 0.000 2.545 57 I HA 0.784 4.772 4.170 -0.303 0.000 0.292 57 I C -0.710 175.576 176.117 0.282 0.000 1.040 57 I CA -0.402 61.017 61.300 0.198 0.000 1.068 57 I CB 1.722 39.786 38.000 0.107 0.000 1.251 57 I HN 0.690 nan 8.210 nan 0.000 0.424 58 G N 7.798 116.767 108.800 0.281 0.000 2.416 58 G HA2 0.658 4.436 3.960 -0.303 0.000 0.324 58 G HA3 0.658 4.436 3.960 -0.303 0.000 0.324 58 G C -1.206 173.791 174.900 0.162 0.000 1.194 58 G CA -0.553 44.751 45.100 0.340 0.000 0.922 58 G HN 0.727 nan 8.290 nan 0.000 0.467 59 L N -0.557 120.825 121.223 0.265 0.000 2.389 59 L HA 0.833 4.991 4.340 -0.303 0.000 0.249 59 L C -0.181 176.809 176.870 0.199 0.000 1.083 59 L CA -1.529 53.405 54.840 0.157 0.000 0.876 59 L CB 1.669 43.800 42.059 0.120 0.000 1.489 59 L HN 0.437 nan 8.230 nan 0.000 0.412 60 R N -0.402 120.172 120.500 0.124 0.000 3.412 60 R HA 0.428 4.586 4.340 -0.303 0.000 0.216 60 R C 1.106 177.454 176.300 0.081 0.000 1.677 60 R CA 0.017 56.185 56.100 0.112 0.000 0.931 60 R CB 0.526 30.878 30.300 0.085 0.000 2.019 60 R HN 0.846 nan 8.270 nan 0.000 0.537 61 S N 0.443 116.176 115.700 0.056 0.000 2.489 61 S HA 0.031 4.319 4.470 -0.303 0.000 0.228 61 S C 1.354 176.012 174.600 0.097 0.000 0.995 61 S CA 0.401 58.636 58.200 0.057 0.000 0.934 61 S CB 0.069 63.280 63.200 0.018 0.000 0.771 61 S HN 0.300 nan 8.310 nan 0.000 0.522 62 R N 1.055 121.590 120.500 0.059 0.000 2.290 62 R HA 0.233 4.391 4.340 -0.303 0.000 0.197 62 R C -0.093 176.157 176.300 -0.083 0.000 0.913 62 R CA 0.249 56.352 56.100 0.006 0.000 1.040 62 R CB -0.500 29.775 30.300 -0.041 0.000 0.992 62 R HN 0.308 nan 8.270 nan 0.000 0.500 63 T N 2.029 116.595 114.554 0.020 0.000 2.749 63 T HA 0.204 4.372 4.350 -0.303 0.000 0.295 63 T C -0.188 174.608 174.700 0.160 0.000 0.936 63 T CA -0.157 61.944 62.100 0.001 0.000 1.060 63 T CB 0.502 69.383 68.868 0.021 0.000 0.904 63 T HN 0.183 nan 8.240 nan 0.000 0.500 64 H N 3.235 122.300 119.070 -0.010 0.000 2.741 64 H HA 0.261 4.634 4.556 -0.306 0.000 0.282 64 H C -0.019 175.300 175.328 -0.013 0.000 1.122 64 H CA -0.785 55.257 56.048 -0.010 0.000 1.293 64 H CB 0.488 30.244 29.762 -0.011 0.000 1.415 64 H HN 0.338 nan 8.280 nan 0.000 0.472 65 L N 4.935 126.219 121.223 0.103 0.000 2.375 65 L HA 0.091 4.249 4.340 -0.303 0.000 0.276 65 L C 1.012 177.894 176.870 0.020 0.000 1.162 65 L CA -0.514 54.351 54.840 0.042 0.000 0.991 65 L CB -0.437 41.635 42.059 0.021 0.000 1.315 65 L HN 0.663 nan 8.230 nan 0.000 0.431 66 T N -2.964 111.605 114.554 0.026 0.000 2.788 66 T HA 0.045 4.213 4.350 -0.303 0.000 0.287 66 T C 1.096 175.792 174.700 -0.007 0.000 1.007 66 T CA -0.522 61.582 62.100 0.007 0.000 1.005 66 T CB 1.659 70.537 68.868 0.016 0.000 1.012 66 T HN 0.582 nan 8.240 nan 0.000 0.530 67 E N 0.311 120.503 120.200 -0.013 0.000 2.070 67 E HA -0.257 3.911 4.350 -0.303 0.000 0.197 67 E C 1.406 177.996 176.600 -0.016 0.000 1.004 67 E CA 1.879 58.268 56.400 -0.018 0.000 0.805 67 E CB -0.218 29.471 29.700 -0.018 0.000 0.744 67 E HN 0.719 nan 8.360 nan 0.000 0.451 68 D N -0.263 120.130 120.400 -0.011 0.000 2.123 68 D HA -0.147 4.311 4.640 -0.303 0.000 0.196 68 D C 1.991 178.283 176.300 -0.014 0.000 0.992 68 D CA 0.995 54.988 54.000 -0.012 0.000 0.833 68 D CB -0.176 40.619 40.800 -0.008 0.000 0.954 68 D HN 0.091 nan 8.370 nan 0.000 0.455 69 V N 0.755 120.663 119.914 -0.010 0.000 2.307 69 V HA -0.203 3.735 4.120 -0.303 0.000 0.245 69 V C 2.470 178.551 176.094 -0.023 0.000 1.045 69 V CA 1.128 63.420 62.300 -0.013 0.000 1.024 69 V CB -0.335 31.485 31.823 -0.004 0.000 0.651 69 V HN 0.200 nan 8.190 nan 0.000 0.449 70 I N 0.477 121.033 120.570 -0.024 0.000 2.226 70 I HA -0.282 3.706 4.170 -0.303 0.000 0.245 70 I C 2.106 178.199 176.117 -0.040 0.000 1.100 70 I CA 2.077 63.356 61.300 -0.035 0.000 1.374 70 I CB -0.538 37.441 38.000 -0.036 0.000 1.057 70 I HN 0.411 nan 8.210 nan 0.000 0.413 71 N N 0.367 119.048 118.700 -0.032 0.000 2.459 71 N HA -0.034 4.523 4.740 -0.303 0.000 0.181 71 N C 1.610 177.100 175.510 -0.034 0.000 1.046 71 N CA 0.755 53.785 53.050 -0.033 0.000 0.904 71 N CB -0.003 38.468 38.487 -0.026 0.000 0.964 71 N HN 0.313 nan 8.380 nan 0.000 0.444 72 A N 0.444 123.245 122.820 -0.032 0.000 2.195 72 A HA 0.397 4.535 4.320 -0.303 0.000 0.210 72 A C 1.009 178.568 177.584 -0.041 0.000 1.165 72 A CA -0.105 51.913 52.037 -0.032 0.000 0.806 72 A CB 0.199 19.183 19.000 -0.026 0.000 0.847 72 A HN 0.212 nan 8.150 nan 0.000 0.482 73 A N 0.965 123.755 122.820 -0.050 0.000 2.671 73 A HA 0.422 4.559 4.320 -0.303 0.000 0.306 73 A C 0.809 178.340 177.584 -0.088 0.000 1.473 73 A CA -0.184 51.812 52.037 -0.067 0.000 1.155 73 A CB -0.387 18.571 19.000 -0.070 0.000 1.123 73 A HN 0.573 nan 8.150 nan 0.000 0.545 74 E N 1.659 121.806 120.200 -0.088 0.000 2.085 74 E HA -0.209 3.959 4.350 -0.303 0.000 0.194 74 E C 0.764 177.280 176.600 -0.141 0.000 0.994 74 E CA 1.371 57.714 56.400 -0.094 0.000 0.801 74 E CB -0.071 29.584 29.700 -0.075 0.000 0.743 74 E HN 0.528 nan 8.360 nan 0.000 0.453 75 K N 0.363 120.634 120.400 -0.216 0.000 2.417 75 K HA 0.147 4.285 4.320 -0.303 0.000 0.196 75 K C -0.316 176.040 176.600 -0.406 0.000 1.023 75 K CA -0.208 55.853 56.287 -0.376 0.000 1.122 75 K CB 0.219 32.348 32.500 -0.618 0.000 0.850 75 K HN -0.028 nan 8.250 nan 0.000 0.521 76 L N 0.686 121.745 121.223 -0.273 0.000 2.361 76 L HA 0.054 4.212 4.340 -0.303 0.000 0.278 76 L C 0.751 177.445 176.870 -0.294 0.000 1.113 76 L CA 0.439 55.111 54.840 -0.280 0.000 0.849 76 L CB 0.905 42.853 42.059 -0.185 0.000 1.155 76 L HN -0.041 nan 8.230 nan 0.000 0.452 77 V N 4.638 124.273 119.914 -0.464 0.000 2.581 77 V HA 0.496 4.434 4.120 -0.303 0.000 0.240 77 V C 0.748 176.651 176.094 -0.317 0.000 1.054 77 V CA 0.909 62.953 62.300 -0.427 0.000 1.076 77 V CB -0.139 31.247 31.823 -0.727 0.000 0.748 77 V HN 0.893 nan 8.190 nan 0.000 0.474 78 A N -0.682 121.888 122.820 -0.417 0.000 2.594 78 A HA 0.818 4.956 4.320 -0.303 0.000 0.291 78 A C -1.553 176.034 177.584 0.004 0.000 1.105 78 A CA -0.429 51.523 52.037 -0.142 0.000 0.694 78 A CB 1.658 20.755 19.000 0.162 0.000 1.291 78 A HN 0.138 nan 8.150 nan 0.000 0.410 79 I N 0.599 121.184 120.570 0.024 0.000 2.533 79 I HA 0.549 4.537 4.170 -0.303 0.000 0.290 79 I C 0.345 176.559 176.117 0.161 0.000 1.056 79 I CA -0.546 60.803 61.300 0.082 0.000 1.057 79 I CB 2.460 40.452 38.000 -0.013 0.000 1.240 79 I HN 0.791 nan 8.210 nan 0.000 0.423 80 G N 4.754 113.704 108.800 0.250 0.000 2.437 80 G HA2 0.447 4.225 3.960 -0.303 0.000 0.315 80 G HA3 0.447 4.225 3.960 -0.303 0.000 0.315 80 G C -0.812 174.230 174.900 0.237 0.000 1.210 80 G CA -0.256 44.968 45.100 0.207 0.000 0.943 80 G HN 0.655 nan 8.290 nan 0.000 0.471 81 C N 3.019 122.373 119.300 0.089 0.000 2.322 81 C HA 0.236 4.514 4.460 -0.303 0.000 0.343 81 C C 0.173 175.189 174.990 0.043 0.000 1.190 81 C CA -0.699 58.386 59.018 0.110 0.000 1.704 81 C CB -1.568 26.191 27.740 0.032 0.000 2.293 81 C HN 0.622 nan 8.230 nan 0.000 0.523 82 F N 3.449 123.424 119.950 0.042 0.000 2.666 82 F HA 0.359 4.778 4.527 -0.180 0.000 0.362 82 F C 1.267 177.077 175.800 0.015 0.000 1.190 82 F CA -0.094 57.926 58.000 0.034 0.000 1.328 82 F CB -0.394 38.640 39.000 0.057 0.000 1.682 82 F HN 0.841 nan 8.300 nan 0.000 0.623 83 C N -1.854 117.484 119.300 0.064 0.000 3.165 83 C HA 0.374 4.652 4.460 -0.303 0.000 0.345 83 C C 1.192 176.158 174.990 -0.040 0.000 1.367 83 C CA -1.418 57.614 59.018 0.023 0.000 1.205 83 C CB 0.233 27.998 27.740 0.042 0.000 1.447 83 C HN 0.377 nan 8.230 nan 0.000 0.451 84 I N 1.813 122.351 120.570 -0.054 0.000 2.286 84 I HA 0.161 4.149 4.170 -0.303 0.000 0.245 84 I C 1.848 177.921 176.117 -0.074 0.000 1.104 84 I CA 1.869 63.116 61.300 -0.089 0.000 1.397 84 I CB -0.688 37.267 38.000 -0.075 0.000 1.072 84 I HN 0.942 nan 8.210 nan 0.000 0.417 85 G N 0.248 109.021 108.800 -0.045 0.000 2.503 85 G HA2 0.293 4.071 3.960 -0.303 0.000 0.257 85 G HA3 0.293 4.071 3.960 -0.303 0.000 0.257 85 G C 0.623 175.504 174.900 -0.031 0.000 1.214 85 G CA 0.273 45.352 45.100 -0.034 0.000 0.839 85 G HN 0.333 nan 8.290 nan 0.000 0.559 86 T N -1.734 112.799 114.554 -0.036 0.000 3.058 86 T HA 0.076 4.244 4.350 -0.303 0.000 0.278 86 T C 1.400 176.076 174.700 -0.040 0.000 0.974 86 T CA -0.289 61.788 62.100 -0.037 0.000 0.893 86 T CB 0.091 68.926 68.868 -0.055 0.000 1.138 86 T HN 0.283 nan 8.240 nan 0.000 0.529 87 N N 2.981 121.657 118.700 -0.041 0.000 2.272 87 N HA -0.128 4.430 4.740 -0.303 0.000 0.185 87 N C 2.042 177.499 175.510 -0.090 0.000 1.014 87 N CA 1.501 54.517 53.050 -0.058 0.000 0.870 87 N CB -0.248 38.209 38.487 -0.050 0.000 0.975 87 N HN 0.706 nan 8.380 nan 0.000 0.433 88 Q N 0.257 120.016 119.800 -0.068 0.000 2.437 88 Q HA -0.010 4.148 4.340 -0.303 0.000 0.210 88 Q C -0.102 175.876 176.000 -0.037 0.000 0.972 88 Q CA 0.590 56.347 55.803 -0.076 0.000 0.903 88 Q CB -0.125 28.662 28.738 0.082 0.000 0.967 88 Q HN 0.072 nan 8.270 nan 0.000 0.486 89 V N 2.396 122.290 119.914 -0.034 0.000 2.555 89 V HA 0.172 4.110 4.120 -0.303 0.000 0.302 89 V C -0.481 175.587 176.094 -0.044 0.000 1.038 89 V CA -0.953 61.331 62.300 -0.026 0.000 0.887 89 V CB 1.784 33.593 31.823 -0.024 0.000 0.991 89 V HN 0.063 nan 8.190 nan 0.000 0.434 90 D N 3.738 124.115 120.400 -0.039 0.000 2.383 90 D HA 0.190 4.648 4.640 -0.303 0.000 0.245 90 D C 1.000 177.273 176.300 -0.045 0.000 1.263 90 D CA 0.173 54.148 54.000 -0.041 0.000 0.936 90 D CB 0.946 41.726 40.800 -0.034 0.000 1.053 90 D HN 0.473 nan 8.370 nan 0.000 0.507 91 L N 2.426 123.619 121.223 -0.050 0.000 2.156 91 L HA -0.106 4.052 4.340 -0.303 0.000 0.208 91 L C 1.575 178.417 176.870 -0.047 0.000 1.095 91 L CA 0.634 55.441 54.840 -0.056 0.000 0.770 91 L CB -0.026 41.997 42.059 -0.060 0.000 0.914 91 L HN 0.233 nan 8.230 nan 0.000 0.439 92 D N 0.525 120.900 120.400 -0.042 0.000 2.123 92 D HA -0.090 4.368 4.640 -0.303 0.000 0.200 92 D C 2.309 178.586 176.300 -0.038 0.000 0.976 92 D CA 1.376 55.351 54.000 -0.041 0.000 0.831 92 D CB -0.057 40.720 40.800 -0.037 0.000 0.974 92 D HN 0.247 nan 8.370 nan 0.000 0.469 93 A N 1.156 123.955 122.820 -0.035 0.000 1.933 93 A HA -0.051 4.087 4.320 -0.303 0.000 0.218 93 A C 2.288 179.851 177.584 -0.034 0.000 1.175 93 A CA 2.174 54.192 52.037 -0.033 0.000 0.628 93 A CB -0.660 18.321 19.000 -0.031 0.000 0.814 93 A HN 0.236 nan 8.150 nan 0.000 0.444 94 A N -0.085 122.712 122.820 -0.039 0.000 1.855 94 A HA 0.193 4.331 4.320 -0.303 0.000 0.215 94 A C 2.551 180.131 177.584 -0.007 0.000 1.191 94 A CA 2.093 54.104 52.037 -0.043 0.000 0.613 94 A CB -1.193 17.765 19.000 -0.068 0.000 0.829 94 A HN 1.084 nan 8.150 nan 0.000 0.442 95 A N 0.074 122.896 122.820 0.005 0.000 1.873 95 A HA -0.247 3.890 4.320 -0.303 0.000 0.218 95 A C 2.091 179.659 177.584 -0.027 0.000 1.193 95 A CA 2.048 54.097 52.037 0.021 0.000 0.629 95 A CB -0.613 18.360 19.000 -0.046 0.000 0.826 95 A HN 0.534 nan 8.150 nan 0.000 0.447 96 K N -0.979 119.397 120.400 -0.041 0.000 2.211 96 K HA -0.104 4.034 4.320 -0.303 0.000 0.204 96 K C 1.461 178.043 176.600 -0.032 0.000 1.047 96 K CA 1.036 57.296 56.287 -0.044 0.000 0.935 96 K CB -0.115 32.362 32.500 -0.037 0.000 0.728 96 K HN 0.280 nan 8.250 nan 0.000 0.452 97 R N 0.022 120.510 120.500 -0.019 0.000 2.426 97 R HA 0.045 4.203 4.340 -0.303 0.000 0.263 97 R C 0.424 176.731 176.300 0.010 0.000 0.961 97 R CA 0.414 56.504 56.100 -0.016 0.000 1.086 97 R CB 0.468 30.750 30.300 -0.031 0.000 1.186 97 R HN 0.341 nan 8.270 nan 0.000 0.537 98 G N 2.087 110.918 108.800 0.052 0.000 2.323 98 G HA2 -0.261 3.517 3.960 -0.303 0.000 0.292 98 G HA3 -0.261 3.517 3.960 -0.303 0.000 0.292 98 G C 0.051 175.059 174.900 0.179 0.000 1.040 98 G CA 0.145 45.352 45.100 0.177 0.000 0.942 98 G HN 0.335 nan 8.290 nan 0.000 0.506 99 I N 0.887 121.509 120.570 0.088 0.000 2.382 99 I HA 0.284 4.272 4.170 -0.303 0.000 0.285 99 I C -2.235 173.637 176.117 -0.409 0.000 1.007 99 I CA -2.540 58.652 61.300 -0.180 0.000 1.142 99 I CB 2.231 40.149 38.000 -0.136 0.000 1.289 99 I HN -0.114 nan 8.210 nan 0.000 0.453 100 P HA 0.208 nan 4.420 nan 0.000 0.278 100 P C -0.718 176.067 177.300 -0.858 0.000 1.238 100 P CA -0.301 62.018 63.100 -1.301 0.000 0.794 100 P CB 1.192 31.708 31.700 -1.973 0.000 0.955 101 V N 3.526 122.976 119.914 -0.773 0.000 2.448 101 V HA 0.444 4.382 4.120 -0.303 0.000 0.295 101 V C -0.299 175.390 176.094 -0.674 0.000 1.025 101 V CA -0.249 61.738 62.300 -0.521 0.000 0.859 101 V CB 0.551 32.215 31.823 -0.265 0.000 0.988 101 V HN 0.360 nan 8.190 nan 0.000 0.431 102 F N 4.051 123.897 119.950 -0.174 0.000 2.556 102 F HA 0.743 5.188 4.527 -0.136 0.000 0.327 102 F C 0.418 176.117 175.800 -0.168 0.000 1.059 102 F CA -0.584 57.313 58.000 -0.171 0.000 0.953 102 F CB 1.975 40.866 39.000 -0.181 0.000 1.227 102 F HN 0.664 nan 8.300 nan 0.000 0.478 103 N N 0.383 119.094 118.700 0.017 0.000 3.344 103 N HA 0.703 5.260 4.740 -0.303 0.000 0.296 103 N C -1.993 173.435 175.510 -0.136 0.000 1.571 103 N CA -1.015 51.982 53.050 -0.089 0.000 0.844 103 N CB 1.465 39.894 38.487 -0.096 0.000 1.718 103 N HN 0.625 nan 8.380 nan 0.000 0.589 104 A N 0.293 123.013 122.820 -0.167 0.000 2.536 104 A HA 0.548 4.686 4.320 -0.303 0.000 0.329 104 A C -2.050 175.384 177.584 -0.250 0.000 1.321 104 A CA -1.215 50.712 52.037 -0.183 0.000 0.804 104 A CB 0.814 19.724 19.000 -0.150 0.000 1.126 104 A HN 0.617 nan 8.150 nan 0.000 0.480 105 P HA 0.085 nan 4.420 nan 0.000 0.230 105 P C -0.031 176.772 177.300 -0.828 0.000 1.168 105 P CA 0.823 63.495 63.100 -0.713 0.000 0.793 105 P CB 0.032 31.096 31.700 -1.059 0.000 0.851 106 F N -1.095 118.744 119.950 -0.185 0.000 2.749 106 F HA 0.348 4.690 4.527 -0.308 0.000 0.380 106 F C 1.318 177.025 175.800 -0.155 0.000 1.365 106 F CA -0.223 57.622 58.000 -0.259 0.000 1.186 106 F CB -0.397 38.255 39.000 -0.581 0.000 1.080 106 F HN -0.292 nan 8.300 nan 0.000 0.513 107 S N -0.375 115.326 115.700 0.001 0.000 2.535 107 S HA 0.008 4.295 4.470 -0.303 0.000 0.214 107 S C 1.375 175.977 174.600 0.003 0.000 0.980 107 S CA 0.317 58.517 58.200 -0.000 0.000 0.907 107 S CB -0.073 63.109 63.200 -0.030 0.000 0.790 107 S HN 0.314 nan 8.310 nan 0.000 0.510 108 N N 1.250 119.957 118.700 0.012 0.000 2.270 108 N HA 0.029 4.587 4.740 -0.303 0.000 0.198 108 N C 1.713 177.237 175.510 0.024 0.000 1.117 108 N CA 0.590 53.650 53.050 0.017 0.000 0.845 108 N CB -0.171 38.331 38.487 0.023 0.000 0.980 108 N HN 0.512 nan 8.380 nan 0.000 0.486 109 T N -0.862 113.711 114.554 0.030 0.000 2.684 109 T HA -0.237 3.931 4.350 -0.303 0.000 0.267 109 T C 2.039 176.730 174.700 -0.015 0.000 1.036 109 T CA 1.213 63.322 62.100 0.015 0.000 1.148 109 T CB -0.030 68.857 68.868 0.032 0.000 0.863 109 T HN 0.057 nan 8.240 nan 0.000 0.436 110 R N 0.942 121.434 120.500 -0.014 0.000 2.096 110 R HA 0.039 4.197 4.340 -0.303 0.000 0.235 110 R C 2.694 178.987 176.300 -0.011 0.000 1.127 110 R CA 1.788 57.876 56.100 -0.021 0.000 0.968 110 R CB -0.868 29.421 30.300 -0.018 0.000 0.861 110 R HN 0.464 nan 8.270 nan 0.000 0.440 111 S N -0.516 115.184 115.700 -0.001 0.000 2.359 111 S HA -0.125 4.163 4.470 -0.303 0.000 0.224 111 S C 1.865 176.475 174.600 0.018 0.000 1.035 111 S CA 1.518 59.724 58.200 0.011 0.000 1.018 111 S CB -0.274 62.936 63.200 0.017 0.000 0.876 111 S HN 0.183 nan 8.310 nan 0.000 0.448 112 V N 1.893 121.819 119.914 0.020 0.000 2.358 112 V HA -0.158 3.779 4.120 -0.303 0.000 0.246 112 V C 2.596 178.701 176.094 0.019 0.000 1.047 112 V CA 1.570 63.892 62.300 0.037 0.000 1.035 112 V CB -1.238 30.620 31.823 0.058 0.000 0.658 112 V HN 0.528 nan 8.190 nan 0.000 0.452 113 A N -0.267 122.536 122.820 -0.030 0.000 1.877 113 A HA -0.250 3.887 4.320 -0.303 0.000 0.216 113 A C 2.199 179.780 177.584 -0.006 0.000 1.186 113 A CA 1.925 53.934 52.037 -0.048 0.000 0.620 113 A CB -0.517 18.437 19.000 -0.076 0.000 0.822 113 A HN 0.594 nan 8.150 nan 0.000 0.443 114 E N -0.801 119.398 120.200 -0.002 0.000 2.085 114 E HA -0.218 3.950 4.350 -0.303 0.000 0.194 114 E C 1.969 178.581 176.600 0.021 0.000 0.994 114 E CA 1.271 57.676 56.400 0.008 0.000 0.801 114 E CB -0.307 29.397 29.700 0.006 0.000 0.743 114 E HN 0.497 nan 8.360 nan 0.000 0.453 115 L N 0.807 122.046 121.223 0.028 0.000 2.013 115 L HA -0.205 3.952 4.340 -0.303 0.000 0.212 115 L C 2.303 179.199 176.870 0.043 0.000 1.073 115 L CA 1.480 56.341 54.840 0.036 0.000 0.753 115 L CB -0.436 41.648 42.059 0.042 0.000 0.890 115 L HN -0.055 nan 8.230 nan 0.000 0.432 116 V N -0.241 119.708 119.914 0.058 0.000 2.287 116 V HA -0.316 3.622 4.120 -0.303 0.000 0.248 116 V C 2.511 178.639 176.094 0.057 0.000 1.053 116 V CA 1.825 64.169 62.300 0.074 0.000 1.027 116 V CB -0.593 31.306 31.823 0.127 0.000 0.646 116 V HN 0.393 nan 8.190 nan 0.000 0.447 117 I N 0.839 121.436 120.570 0.044 0.000 2.226 117 I HA -0.175 3.813 4.170 -0.303 0.000 0.245 117 I C 2.620 178.757 176.117 0.032 0.000 1.100 117 I CA 2.073 63.394 61.300 0.035 0.000 1.374 117 I CB -1.723 36.290 38.000 0.022 0.000 1.057 117 I HN 0.417 nan 8.210 nan 0.000 0.413 118 G N 0.266 109.084 108.800 0.029 0.000 2.418 118 G HA2 -0.220 3.558 3.960 -0.303 0.000 0.217 118 G HA3 -0.220 3.558 3.960 -0.303 0.000 0.217 118 G C 1.601 176.520 174.900 0.032 0.000 1.158 118 G CA 0.394 45.510 45.100 0.028 0.000 0.771 118 G HN 0.420 nan 8.290 nan 0.000 0.545 119 E N 0.061 120.282 120.200 0.035 0.000 2.047 119 E HA -0.107 4.061 4.350 -0.303 0.000 0.191 119 E C 2.534 179.157 176.600 0.039 0.000 0.987 119 E CA 1.208 57.630 56.400 0.037 0.000 0.799 119 E CB -0.211 29.511 29.700 0.037 0.000 0.752 119 E HN 0.494 nan 8.360 nan 0.000 0.449 120 L N -0.362 120.887 121.223 0.043 0.000 2.141 120 L HA -0.095 4.063 4.340 -0.303 0.000 0.209 120 L C 2.037 178.935 176.870 0.047 0.000 1.094 120 L CA 1.452 56.320 54.840 0.046 0.000 0.763 120 L CB -0.679 41.411 42.059 0.052 0.000 0.908 120 L HN 0.020 nan 8.230 nan 0.000 0.437 121 L N -0.671 120.577 121.223 0.041 0.000 2.042 121 L HA -0.194 3.964 4.340 -0.303 0.000 0.210 121 L C 2.589 179.482 176.870 0.038 0.000 1.076 121 L CA 1.477 56.340 54.840 0.039 0.000 0.749 121 L CB -0.443 41.633 42.059 0.029 0.000 0.893 121 L HN 0.373 nan 8.230 nan 0.000 0.432 122 L N -1.393 119.851 121.223 0.034 0.000 2.249 122 L HA -0.098 4.060 4.340 -0.303 0.000 0.207 122 L C 2.399 179.290 176.870 0.034 0.000 1.090 122 L CA 0.494 55.351 54.840 0.029 0.000 0.802 122 L CB -0.274 41.801 42.059 0.027 0.000 0.947 122 L HN 0.263 nan 8.230 nan 0.000 0.453 123 L N -0.034 121.214 121.223 0.042 0.000 2.046 123 L HA -0.236 3.922 4.340 -0.303 0.000 0.208 123 L C 2.512 179.418 176.870 0.059 0.000 1.077 123 L CA 1.283 56.151 54.840 0.047 0.000 0.747 123 L CB -0.387 41.698 42.059 0.045 0.000 0.896 123 L HN 0.258 nan 8.230 nan 0.000 0.432 124 L N -0.608 120.660 121.223 0.074 0.000 2.261 124 L HA -0.181 3.977 4.340 -0.303 0.000 0.216 124 L C 2.174 179.108 176.870 0.107 0.000 1.114 124 L CA 0.853 55.766 54.840 0.122 0.000 0.777 124 L CB -0.297 41.842 42.059 0.134 0.000 0.910 124 L HN 0.253 nan 8.230 nan 0.000 0.440 125 R N -0.377 120.152 120.500 0.049 0.000 2.432 125 R HA 0.208 4.366 4.340 -0.303 0.000 0.260 125 R C 1.203 177.493 176.300 -0.017 0.000 0.935 125 R CA 0.671 56.772 56.100 0.001 0.000 1.080 125 R CB 0.362 30.661 30.300 -0.002 0.000 1.155 125 R HN 0.325 nan 8.270 nan 0.000 0.531 126 G N 0.857 109.660 108.800 0.005 0.000 2.168 126 G HA2 -0.289 3.488 3.960 -0.303 0.000 0.257 126 G HA3 -0.289 3.488 3.960 -0.303 0.000 0.257 126 G C 0.928 175.822 174.900 -0.010 0.000 0.997 126 G CA 0.580 45.679 45.100 -0.001 0.000 0.708 126 G HN 0.217 nan 8.290 nan 0.000 0.520 127 V N 0.762 120.673 119.914 -0.005 0.000 2.427 127 V HA -0.104 3.834 4.120 -0.303 0.000 0.248 127 V C 0.890 176.990 176.094 0.010 0.000 1.051 127 V CA 2.478 64.772 62.300 -0.010 0.000 1.048 127 V CB -0.860 30.960 31.823 -0.005 0.000 0.666 127 V HN 0.385 nan 8.190 nan 0.000 0.456 128 P HA -0.191 nan 4.420 nan 0.000 0.215 128 P C 1.665 178.994 177.300 0.047 0.000 1.153 128 P CA 1.566 64.692 63.100 0.044 0.000 0.853 128 P CB 0.113 31.845 31.700 0.053 0.000 0.788 129 E N -0.343 119.882 120.200 0.041 0.000 2.051 129 E HA -0.190 3.978 4.350 -0.303 0.000 0.192 129 E C 1.990 178.602 176.600 0.021 0.000 0.991 129 E CA 1.410 57.833 56.400 0.038 0.000 0.799 129 E CB -0.676 29.045 29.700 0.034 0.000 0.748 129 E HN 0.058 nan 8.360 nan 0.000 0.449 130 A N 0.894 123.709 122.820 -0.009 0.000 1.877 130 A HA -0.253 3.885 4.320 -0.303 0.000 0.216 130 A C 2.048 179.621 177.584 -0.019 0.000 1.186 130 A CA 1.869 53.875 52.037 -0.051 0.000 0.620 130 A CB -0.952 17.983 19.000 -0.108 0.000 0.822 130 A HN 0.389 nan 8.150 nan 0.000 0.443 131 N N 0.205 118.919 118.700 0.025 0.000 2.104 131 N HA -0.097 4.461 4.740 -0.303 0.000 0.190 131 N C 1.682 177.318 175.510 0.211 0.000 1.024 131 N CA 2.035 55.152 53.050 0.112 0.000 0.853 131 N CB -0.342 38.219 38.487 0.123 0.000 1.008 131 N HN 0.367 nan 8.380 nan 0.000 0.424 132 A N 0.427 123.323 122.820 0.126 0.000 1.873 132 A HA -0.082 4.056 4.320 -0.303 0.000 0.215 132 A C 2.131 179.789 177.584 0.124 0.000 1.186 132 A CA 1.288 53.397 52.037 0.119 0.000 0.616 132 A CB -0.471 18.572 19.000 0.071 0.000 0.823 132 A HN 0.331 nan 8.150 nan 0.000 0.442 133 K N -0.249 120.199 120.400 0.081 0.000 2.009 133 K HA -0.136 4.001 4.320 -0.303 0.000 0.210 133 K C 2.353 179.003 176.600 0.082 0.000 1.049 133 K CA 1.294 57.622 56.287 0.068 0.000 0.929 133 K CB -0.411 32.112 32.500 0.038 0.000 0.714 133 K HN 0.426 nan 8.250 nan 0.000 0.440 134 A N 1.490 124.345 122.820 0.059 0.000 1.917 134 A HA -0.232 3.906 4.320 -0.303 0.000 0.219 134 A C 1.859 179.443 177.584 -0.001 0.000 1.182 134 A CA 1.617 53.673 52.037 0.033 0.000 0.633 134 A CB -0.910 18.063 19.000 -0.046 0.000 0.819 134 A HN 0.358 nan 8.150 nan 0.000 0.448 135 H N -0.743 118.357 119.070 0.051 0.000 2.489 135 H HA -0.019 4.355 4.556 -0.303 0.000 0.293 135 H C 1.651 177.006 175.328 0.045 0.000 1.066 135 H CA 1.416 57.492 56.048 0.046 0.000 1.305 135 H CB 0.038 29.822 29.762 0.036 0.000 1.386 135 H HN 0.499 nan 8.280 nan 0.000 0.551 136 R N -0.344 120.242 120.500 0.143 0.000 2.317 136 R HA 0.093 4.251 4.340 -0.303 0.000 0.208 136 R C 1.059 177.403 176.300 0.074 0.000 0.914 136 R CA 0.473 56.630 56.100 0.094 0.000 1.060 136 R CB 0.771 31.118 30.300 0.078 0.000 1.015 136 R HN 0.341 nan 8.270 nan 0.000 0.498 137 G N 0.831 109.678 108.800 0.079 0.000 2.141 137 G HA2 -0.233 3.545 3.960 -0.303 0.000 0.242 137 G HA3 -0.233 3.545 3.960 -0.303 0.000 0.242 137 G C 0.026 174.990 174.900 0.106 0.000 0.982 137 G CA -0.097 45.050 45.100 0.079 0.000 0.662 137 G HN 0.129 nan 8.290 nan 0.000 0.527 138 V N 1.160 121.144 119.914 0.117 0.000 2.427 138 V HA 0.619 4.557 4.120 -0.303 0.000 0.286 138 V C 0.197 176.414 176.094 0.205 0.000 1.034 138 V CA -0.861 61.522 62.300 0.138 0.000 0.893 138 V CB 1.708 33.584 31.823 0.089 0.000 0.982 138 V HN 0.319 nan 8.190 nan 0.000 0.452 139 W N 5.481 126.780 121.300 -0.002 0.000 2.376 139 W HA 0.453 4.931 4.660 -0.303 0.000 0.312 139 W C -0.436 176.082 176.519 -0.001 0.000 1.060 139 W CA -0.555 56.787 57.345 -0.005 0.000 1.221 139 W CB 1.588 31.043 29.460 -0.009 0.000 1.281 139 W HN 0.607 nan 8.180 nan 0.000 0.456 140 N N 5.158 123.736 118.700 -0.203 0.000 2.757 140 N HA 0.062 4.620 4.740 -0.303 0.000 0.296 140 N C -0.815 174.545 175.510 -0.250 0.000 1.874 140 N CA -0.142 52.827 53.050 -0.135 0.000 0.885 140 N CB 0.422 38.861 38.487 -0.081 0.000 1.242 140 N HN 0.350 nan 8.380 nan 0.000 0.488 141 K N 2.236 122.464 120.400 -0.288 0.000 2.310 141 K HA 0.324 4.462 4.320 -0.303 0.000 0.290 141 K C -0.692 175.860 176.600 -0.080 0.000 1.077 141 K CA -0.236 55.914 56.287 -0.228 0.000 0.922 141 K CB 0.149 32.593 32.500 -0.093 0.000 1.057 141 K HN 0.480 nan 8.250 nan 0.000 0.479 142 L N 1.080 122.245 121.223 -0.096 0.000 2.582 142 L HA 0.663 4.821 4.340 -0.303 0.000 0.257 142 L C -0.680 176.136 176.870 -0.089 0.000 0.974 142 L CA -0.665 54.136 54.840 -0.066 0.000 0.851 142 L CB 1.740 43.768 42.059 -0.051 0.000 1.424 142 L HN 0.495 nan 8.230 nan 0.000 0.412 143 A N 1.632 124.400 122.820 -0.087 0.000 2.085 143 A HA 0.665 4.803 4.320 -0.303 0.000 0.208 143 A C 1.159 178.638 177.584 -0.175 0.000 1.191 143 A CA 0.580 52.542 52.037 -0.125 0.000 0.799 143 A CB -0.211 18.730 19.000 -0.098 0.000 0.877 143 A HN 1.128 nan 8.150 nan 0.000 0.473 144 A N -0.237 122.508 122.820 -0.124 0.000 2.566 144 A HA 0.416 4.554 4.320 -0.303 0.000 0.245 144 A C 1.651 179.137 177.584 -0.163 0.000 1.056 144 A CA 0.827 52.789 52.037 -0.124 0.000 0.757 144 A CB -0.892 18.074 19.000 -0.056 0.000 0.979 144 A HN 2.042 nan 8.150 nan 0.000 0.508 145 G N 1.910 110.564 108.800 -0.243 0.000 2.225 145 G HA2 -0.220 3.558 3.960 -0.303 0.000 0.254 145 G HA3 -0.220 3.558 3.960 -0.303 0.000 0.254 145 G C 0.533 175.186 174.900 -0.412 0.000 0.988 145 G CA 0.464 45.450 45.100 -0.190 0.000 0.625 145 G HN 1.207 nan 8.290 nan 0.000 0.527 146 S N 0.214 115.567 115.700 -0.579 0.000 2.525 146 S HA 0.795 5.083 4.470 -0.303 0.000 0.278 146 S C -0.700 173.417 174.600 -0.805 0.000 1.234 146 S CA -0.182 57.740 58.200 -0.463 0.000 1.058 146 S CB 0.726 63.774 63.200 -0.254 0.000 0.983 146 S HN 0.345 nan 8.310 nan 0.000 0.495 147 F N 0.979 120.931 119.950 0.003 0.000 2.578 147 F HA 0.340 4.685 4.527 -0.304 0.000 0.311 147 F C 0.356 176.160 175.800 0.007 0.000 1.094 147 F CA -1.034 56.971 58.000 0.008 0.000 0.923 147 F CB 1.298 40.306 39.000 0.013 0.000 1.230 147 F HN 0.455 nan 8.300 nan 0.000 0.450 148 E N 0.940 121.257 120.200 0.194 0.000 2.392 148 E HA 0.329 4.497 4.350 -0.303 0.000 0.264 148 E C 0.406 177.077 176.600 0.117 0.000 1.024 148 E CA 0.064 56.534 56.400 0.117 0.000 0.903 148 E CB 1.192 30.942 29.700 0.083 0.000 0.963 148 E HN 0.759 nan 8.360 nan 0.000 0.432 149 A N 4.023 126.887 122.820 0.073 0.000 2.014 149 A HA -0.098 4.040 4.320 -0.303 0.000 0.218 149 A C 1.326 178.925 177.584 0.025 0.000 1.163 149 A CA 0.434 52.503 52.037 0.053 0.000 0.652 149 A CB 0.009 19.032 19.000 0.038 0.000 0.808 149 A HN 0.456 nan 8.150 nan 0.000 0.449 150 R N 0.192 120.700 120.500 0.014 0.000 2.484 150 R HA 0.209 4.367 4.340 -0.303 0.000 0.293 150 R C 1.030 177.321 176.300 -0.015 0.000 1.023 150 R CA 1.189 57.274 56.100 -0.026 0.000 1.037 150 R CB -0.406 29.882 30.300 -0.021 0.000 0.951 150 R HN 0.898 nan 8.270 nan 0.000 0.418 151 G N 3.566 112.315 108.800 -0.085 0.000 2.195 151 G HA2 -0.214 3.564 3.960 -0.303 0.000 0.246 151 G HA3 -0.214 3.564 3.960 -0.303 0.000 0.246 151 G C -0.181 174.824 174.900 0.175 0.000 0.984 151 G CA 0.041 45.146 45.100 0.009 0.000 0.633 151 G HN 0.525 nan 8.290 nan 0.000 0.525 152 K N 0.702 121.161 120.400 0.098 0.000 2.098 152 K HA 0.508 4.646 4.320 -0.303 0.000 0.257 152 K C 0.359 177.088 176.600 0.215 0.000 0.999 152 K CA -0.421 55.940 56.287 0.124 0.000 0.924 152 K CB 0.912 33.438 32.500 0.044 0.000 1.028 152 K HN 0.286 nan 8.250 nan 0.000 0.466 153 K N 1.584 122.113 120.400 0.215 0.000 2.248 153 K HA 0.244 4.382 4.320 -0.303 0.000 0.281 153 K C -0.348 176.376 176.600 0.207 0.000 1.054 153 K CA -0.765 55.700 56.287 0.296 0.000 0.903 153 K CB 0.761 33.422 32.500 0.268 0.000 1.077 153 K HN 0.215 nan 8.250 nan 0.000 0.474 154 L N 2.205 123.561 121.223 0.223 0.000 2.264 154 L HA 0.412 4.569 4.340 -0.303 0.000 0.289 154 L C -0.155 176.863 176.870 0.246 0.000 1.044 154 L CA 0.143 55.092 54.840 0.182 0.000 0.807 154 L CB 1.305 43.449 42.059 0.141 0.000 1.192 154 L HN 0.673 nan 8.230 nan 0.000 0.425 155 G N 6.533 115.455 108.800 0.202 0.000 2.347 155 G HA2 0.565 4.343 3.960 -0.303 0.000 0.314 155 G HA3 0.565 4.343 3.960 -0.303 0.000 0.314 155 G C -0.734 174.292 174.900 0.210 0.000 1.126 155 G CA -0.444 44.784 45.100 0.213 0.000 0.929 155 G HN 0.607 nan 8.290 nan 0.000 0.441 156 I N 2.810 123.545 120.570 0.275 0.000 2.339 156 I HA 0.313 4.301 4.170 -0.303 0.000 0.290 156 I C -0.312 176.003 176.117 0.329 0.000 0.994 156 I CA -0.587 60.900 61.300 0.311 0.000 1.191 156 I CB 1.866 40.089 38.000 0.371 0.000 1.343 156 I HN 0.255 nan 8.210 nan 0.000 0.458 157 I N 6.020 126.750 120.570 0.267 0.000 2.306 157 I HA 0.502 4.490 4.170 -0.303 0.000 0.288 157 I C 0.515 176.783 176.117 0.251 0.000 1.036 157 I CA -0.214 61.252 61.300 0.278 0.000 1.221 157 I CB 1.133 39.258 38.000 0.208 0.000 1.385 157 I HN 0.841 nan 8.210 nan 0.000 0.472 158 G N 4.791 113.751 108.800 0.266 0.000 2.780 158 G HA2 -0.264 3.514 3.960 -0.303 0.000 0.364 158 G HA3 -0.264 3.514 3.960 -0.303 0.000 0.364 158 G C -0.871 174.159 174.900 0.217 0.000 1.045 158 G CA -0.826 44.402 45.100 0.214 0.000 1.202 158 G HN 0.567 nan 8.290 nan 0.000 0.534 159 Y N 2.794 123.077 120.300 -0.029 0.000 2.832 159 Y HA 0.513 4.883 4.550 -0.300 0.000 0.372 159 Y C 1.140 176.894 175.900 -0.243 0.000 1.238 159 Y CA 0.252 58.201 58.100 -0.252 0.000 1.713 159 Y CB -0.068 37.955 38.460 -0.729 0.000 1.809 159 Y HN 0.658 nan 8.280 nan 0.000 0.472 160 G N 0.463 109.129 108.800 -0.223 0.000 2.945 160 G HA2 0.037 3.815 3.960 -0.303 0.000 0.156 160 G HA3 0.037 3.815 3.960 -0.303 0.000 0.156 160 G C 0.812 175.486 174.900 -0.376 0.000 1.375 160 G CA -0.230 44.720 45.100 -0.251 0.000 1.039 160 G HN 0.493 nan 8.290 nan 0.000 0.586 161 H N -0.529 118.372 119.070 -0.283 0.000 2.265 161 H HA -0.097 4.280 4.556 -0.297 0.000 0.295 161 H C 2.620 177.798 175.328 -0.250 0.000 1.084 161 H CA 2.064 57.943 56.048 -0.282 0.000 1.261 161 H CB -0.013 29.602 29.762 -0.246 0.000 1.360 161 H HN 0.199 nan 8.280 nan 0.000 0.487 162 I N -0.003 120.528 120.570 -0.066 0.000 2.233 162 I HA -0.114 3.874 4.170 -0.303 0.000 0.243 162 I C 2.910 178.814 176.117 -0.356 0.000 1.093 162 I CA 0.909 62.090 61.300 -0.199 0.000 1.380 162 I CB -0.513 37.365 38.000 -0.203 0.000 1.067 162 I HN 0.225 nan 8.210 nan 0.000 0.413 163 G N 0.408 109.017 108.800 -0.317 0.000 2.446 163 G HA2 -0.258 3.519 3.960 -0.303 0.000 0.217 163 G HA3 -0.258 3.519 3.960 -0.303 0.000 0.217 163 G C 1.655 176.369 174.900 -0.311 0.000 1.168 163 G CA 1.560 46.529 45.100 -0.218 0.000 0.771 163 G HN 0.256 nan 8.290 nan 0.000 0.551 164 T N 0.455 114.608 114.554 -0.668 0.000 2.635 164 T HA -0.204 3.964 4.350 -0.303 0.000 0.267 164 T C 2.372 176.865 174.700 -0.344 0.000 1.040 164 T CA 1.938 63.552 62.100 -0.810 0.000 1.156 164 T CB -0.238 68.119 68.868 -0.852 0.000 0.863 164 T HN 0.424 nan 8.240 nan 0.000 0.430 165 Q N 0.629 120.267 119.800 -0.270 0.000 2.084 165 Q HA -0.057 4.101 4.340 -0.303 0.000 0.202 165 Q C 2.154 178.084 176.000 -0.116 0.000 0.978 165 Q CA 1.255 56.960 55.803 -0.164 0.000 0.844 165 Q CB -0.727 27.929 28.738 -0.137 0.000 0.898 165 Q HN 0.443 nan 8.270 nan 0.000 0.426 166 L N 0.106 121.247 121.223 -0.136 0.000 2.013 166 L HA -0.058 4.100 4.340 -0.303 0.000 0.212 166 L C 2.119 178.984 176.870 -0.008 0.000 1.073 166 L CA 2.694 57.488 54.840 -0.077 0.000 0.753 166 L CB -1.301 40.690 42.059 -0.114 0.000 0.890 166 L HN 0.330 nan 8.230 nan 0.000 0.432 167 G N -0.409 108.408 108.800 0.029 0.000 2.422 167 G HA2 -0.247 3.531 3.960 -0.303 0.000 0.218 167 G HA3 -0.247 3.531 3.960 -0.303 0.000 0.218 167 G C 1.646 176.570 174.900 0.040 0.000 1.146 167 G CA 1.142 46.296 45.100 0.090 0.000 0.769 167 G HN 0.512 nan 8.290 nan 0.000 0.547 168 I N 0.340 120.911 120.570 0.002 0.000 2.163 168 I HA -0.169 3.819 4.170 -0.303 0.000 0.243 168 I C 2.755 178.861 176.117 -0.018 0.000 1.085 168 I CA 0.813 62.104 61.300 -0.015 0.000 1.347 168 I CB -0.244 37.731 38.000 -0.041 0.000 1.044 168 I HN 0.147 nan 8.210 nan 0.000 0.408 169 L N 0.481 121.691 121.223 -0.021 0.000 1.994 169 L HA -0.222 3.936 4.340 -0.303 0.000 0.208 169 L C 2.930 179.793 176.870 -0.012 0.000 1.071 169 L CA 1.482 56.312 54.840 -0.017 0.000 0.745 169 L CB -0.948 41.101 42.059 -0.016 0.000 0.892 169 L HN 0.250 nan 8.230 nan 0.000 0.431 170 A N -0.132 122.688 122.820 -0.001 0.000 1.927 170 A HA -0.279 3.859 4.320 -0.303 0.000 0.220 170 A C 2.193 179.761 177.584 -0.027 0.000 1.185 170 A CA 2.102 54.139 52.037 0.000 0.000 0.639 170 A CB -0.582 18.433 19.000 0.025 0.000 0.820 170 A HN 0.490 nan 8.150 nan 0.000 0.451 171 E N -0.555 119.628 120.200 -0.028 0.000 2.077 171 E HA -0.117 4.051 4.350 -0.303 0.000 0.193 171 E C 2.304 178.869 176.600 -0.057 0.000 0.989 171 E CA 1.074 57.442 56.400 -0.053 0.000 0.800 171 E CB -0.158 29.521 29.700 -0.034 0.000 0.746 171 E HN 0.577 nan 8.360 nan 0.000 0.452 172 S N 0.621 116.298 115.700 -0.038 0.000 2.407 172 S HA -0.158 4.130 4.470 -0.303 0.000 0.235 172 S C 1.427 176.004 174.600 -0.038 0.000 1.036 172 S CA 0.829 59.009 58.200 -0.034 0.000 1.013 172 S CB -0.039 63.147 63.200 -0.025 0.000 0.820 172 S HN 0.097 nan 8.310 nan 0.000 0.476 173 L N 0.817 122.017 121.223 -0.040 0.000 2.612 173 L HA 0.313 4.471 4.340 -0.303 0.000 0.230 173 L C 1.248 178.078 176.870 -0.066 0.000 1.140 173 L CA 0.597 55.414 54.840 -0.039 0.000 0.896 173 L CB -1.213 40.832 42.059 -0.023 0.000 1.065 173 L HN 0.359 nan 8.230 nan 0.000 0.447 177 V N 4.505 124.305 119.914 -0.189 0.000 2.459 177 V HA 0.568 4.505 4.120 -0.303 0.000 0.295 177 V C -1.045 174.770 176.094 -0.465 0.000 1.029 177 V CA -0.930 61.275 62.300 -0.158 0.000 0.874 177 V CB 1.214 33.032 31.823 -0.008 0.000 0.985 177 V HN 0.632 nan 8.190 nan 0.000 0.438 178 Y N 4.597 124.964 120.300 0.111 0.000 2.512 178 Y HA 0.776 5.144 4.550 -0.303 0.000 0.348 178 Y C -0.340 175.632 175.900 0.120 0.000 0.990 178 Y CA -1.108 57.013 58.100 0.035 0.000 1.033 178 Y CB 2.116 40.568 38.460 -0.014 0.000 1.259 178 Y HN 0.657 nan 8.280 nan 0.000 0.461 179 F N 0.271 120.244 119.950 0.039 0.000 2.578 179 F HA 0.638 4.985 4.527 -0.300 0.000 0.311 179 F C -1.907 173.932 175.800 0.065 0.000 1.094 179 F CA -1.730 56.276 58.000 0.010 0.000 0.923 179 F CB 1.117 39.991 39.000 -0.210 0.000 1.230 179 F HN 0.436 nan 8.300 nan 0.000 0.450 180 Y N 3.216 123.609 120.300 0.155 0.000 2.331 180 Y HA 0.570 4.938 4.550 -0.303 0.000 0.338 180 Y C -1.239 174.795 175.900 0.223 0.000 0.992 180 Y CA -0.461 57.696 58.100 0.096 0.000 1.121 180 Y CB 0.910 39.402 38.460 0.055 0.000 1.184 180 Y HN 0.864 nan 8.280 nan 0.000 0.469 181 D N 5.620 125.684 120.400 -0.560 0.000 2.857 181 D HA 0.147 4.605 4.640 -0.303 0.000 0.227 181 D C 0.834 176.739 176.300 -0.658 0.000 1.192 181 D CA -0.426 53.336 54.000 -0.397 0.000 0.857 181 D CB 1.703 42.533 40.800 0.051 0.000 1.645 181 D HN 0.771 nan 8.370 nan 0.000 0.482 182 I N -0.302 120.034 120.570 -0.390 0.000 2.567 182 I HA 0.082 4.070 4.170 -0.303 0.000 0.257 182 I C 0.821 176.868 176.117 -0.116 0.000 1.184 182 I CA 0.748 61.924 61.300 -0.207 0.000 1.451 182 I CB 0.049 38.038 38.000 -0.019 0.000 1.089 182 I HN 0.193 nan 8.210 nan 0.000 0.441 183 E N 2.294 122.443 120.200 -0.084 0.000 2.227 183 E HA 0.205 4.373 4.350 -0.303 0.000 0.268 183 E C -0.582 176.006 176.600 -0.019 0.000 0.990 183 E CA -0.808 55.572 56.400 -0.034 0.000 0.856 183 E CB 0.987 30.684 29.700 -0.005 0.000 1.159 183 E HN 0.304 nan 8.360 nan 0.000 0.401 184 N N 3.162 121.863 118.700 0.001 0.000 2.422 184 N HA 0.075 4.633 4.740 -0.303 0.000 0.264 184 N C -1.113 174.444 175.510 0.079 0.000 1.063 184 N CA -0.207 52.860 53.050 0.028 0.000 0.959 184 N CB 0.471 38.959 38.487 0.003 0.000 1.087 184 N HN 0.262 nan 8.380 nan 0.000 0.483 185 K N 2.753 123.261 120.400 0.180 0.000 2.267 185 K HA 0.293 4.431 4.320 -0.303 0.000 0.246 185 K C -0.388 176.344 176.600 0.220 0.000 0.954 185 K CA -0.962 55.436 56.287 0.184 0.000 0.824 185 K CB 1.980 34.613 32.500 0.222 0.000 1.167 185 K HN 0.437 nan 8.250 nan 0.000 0.431 186 L N 4.650 125.957 121.223 0.139 0.000 2.410 186 L HA 0.187 4.345 4.340 -0.303 0.000 0.273 186 L C -2.143 174.851 176.870 0.207 0.000 1.144 186 L CA -1.002 53.918 54.840 0.133 0.000 0.863 186 L CB -0.018 42.079 42.059 0.063 0.000 1.140 186 L HN 0.411 nan 8.230 nan 0.000 0.463 187 P HA 0.198 nan 4.420 nan 0.000 0.274 187 P C -1.151 176.256 177.300 0.178 0.000 1.231 187 P CA -0.299 62.953 63.100 0.253 0.000 0.790 187 P CB 0.899 32.735 31.700 0.226 0.000 0.951 188 L N 1.283 122.632 121.223 0.209 0.000 2.317 188 L HA 0.537 4.695 4.340 -0.303 0.000 0.281 188 L C 1.415 178.334 176.870 0.081 0.000 1.024 188 L CA 0.090 54.995 54.840 0.107 0.000 0.810 188 L CB 1.110 43.206 42.059 0.062 0.000 1.240 188 L HN 0.789 nan 8.230 nan 0.000 0.427 189 G N 2.832 111.656 108.800 0.041 0.000 2.611 189 G HA2 -0.353 3.425 3.960 -0.303 0.000 0.301 189 G HA3 -0.353 3.425 3.960 -0.303 0.000 0.301 189 G C 0.415 175.331 174.900 0.027 0.000 1.233 189 G CA 0.396 45.511 45.100 0.025 0.000 0.993 189 G HN 0.692 nan 8.290 nan 0.000 0.553 190 N N 2.193 120.901 118.700 0.015 0.000 2.295 190 N HA 0.503 5.061 4.740 -0.303 0.000 0.221 190 N C 0.810 176.302 175.510 -0.030 0.000 1.129 190 N CA 0.755 53.805 53.050 0.001 0.000 0.836 190 N CB 0.278 38.767 38.487 0.004 0.000 1.040 190 N HN 0.958 nan 8.380 nan 0.000 0.494 191 A N 0.416 123.242 122.820 0.010 0.000 2.466 191 A HA 0.426 4.564 4.320 -0.303 0.000 0.238 191 A C 0.346 177.910 177.584 -0.034 0.000 1.074 191 A CA 0.259 52.298 52.037 0.003 0.000 0.774 191 A CB 0.164 19.233 19.000 0.115 0.000 1.015 191 A HN 0.200 nan 8.150 nan 0.000 0.498 192 T N 1.433 115.894 114.554 -0.155 0.000 2.881 192 T HA 0.468 4.636 4.350 -0.303 0.000 0.290 192 T C -0.415 173.956 174.700 -0.549 0.000 1.000 192 T CA -0.496 61.481 62.100 -0.205 0.000 0.978 192 T CB 1.415 70.258 68.868 -0.041 0.000 0.997 192 T HN 0.732 nan 8.240 nan 0.000 0.443 193 Q N 2.075 121.381 119.800 -0.823 0.000 2.304 193 Q HA 0.482 4.640 4.340 -0.303 0.000 0.260 193 Q C -1.043 174.654 176.000 -0.504 0.000 0.965 193 Q CA -0.456 54.607 55.803 -1.233 0.000 0.898 193 Q CB 0.584 28.759 28.738 -0.939 0.000 1.196 193 Q HN 0.557 nan 8.270 nan 0.000 0.402 194 V N 5.149 124.841 119.914 -0.370 0.000 2.370 194 V HA 0.074 4.012 4.120 -0.303 0.000 0.279 194 V C 0.781 176.844 176.094 -0.052 0.000 1.029 194 V CA -0.620 61.600 62.300 -0.133 0.000 0.870 194 V CB 1.408 33.199 31.823 -0.052 0.000 0.984 194 V HN 0.921 nan 8.190 nan 0.000 0.451 195 Q N 1.912 121.648 119.800 -0.107 0.000 2.016 195 Q HA -0.035 4.123 4.340 -0.303 0.000 0.200 195 Q C 0.506 176.414 176.000 -0.154 0.000 0.978 195 Q CA 1.362 57.050 55.803 -0.191 0.000 0.833 195 Q CB 0.035 28.562 28.738 -0.352 0.000 0.895 195 Q HN 0.725 nan 8.270 nan 0.000 0.427 196 H N 0.400 119.521 119.070 0.084 0.000 2.527 196 H HA 0.048 4.422 4.556 -0.303 0.000 0.321 196 H C 1.097 176.358 175.328 -0.111 0.000 1.087 196 H CA -0.310 55.741 56.048 0.006 0.000 1.337 196 H CB 1.583 31.325 29.762 -0.034 0.000 1.440 196 H HN 0.057 nan 8.280 nan 0.000 0.490 197 L N 3.375 124.421 121.223 -0.296 0.000 2.141 197 L HA -0.199 3.959 4.340 -0.303 0.000 0.209 197 L C 2.213 178.965 176.870 -0.196 0.000 1.094 197 L CA 1.618 56.166 54.840 -0.488 0.000 0.763 197 L CB -0.527 41.022 42.059 -0.849 0.000 0.908 197 L HN 0.668 nan 8.230 nan 0.000 0.437 198 S N -1.212 114.414 115.700 -0.123 0.000 2.374 198 S HA -0.235 4.053 4.470 -0.303 0.000 0.227 198 S C 1.691 176.252 174.600 -0.066 0.000 1.037 198 S CA 1.491 59.641 58.200 -0.084 0.000 1.024 198 S CB -0.846 62.307 63.200 -0.079 0.000 0.861 198 S HN 0.527 nan 8.310 nan 0.000 0.456 199 D N 1.341 121.715 120.400 -0.044 0.000 2.183 199 D HA 0.074 4.532 4.640 -0.303 0.000 0.203 199 D C 1.907 178.152 176.300 -0.092 0.000 0.969 199 D CA 0.689 54.656 54.000 -0.056 0.000 0.842 199 D CB -0.362 40.426 40.800 -0.020 0.000 0.957 199 D HN 0.413 nan 8.370 nan 0.000 0.484 200 L N 0.280 121.458 121.223 -0.075 0.000 2.072 200 L HA -0.062 4.096 4.340 -0.303 0.000 0.205 200 L C 2.176 179.011 176.870 -0.060 0.000 1.079 200 L CA 0.890 55.686 54.840 -0.072 0.000 0.752 200 L CB -0.077 41.987 42.059 0.008 0.000 0.906 200 L HN -0.054 nan 8.230 nan 0.000 0.436 201 L N -0.304 120.886 121.223 -0.054 0.000 2.093 201 L HA -0.132 4.026 4.340 -0.303 0.000 0.208 201 L C 1.230 178.076 176.870 -0.040 0.000 1.085 201 L CA 0.558 55.376 54.840 -0.037 0.000 0.755 201 L CB -0.781 41.255 42.059 -0.039 0.000 0.904 201 L HN 0.349 nan 8.230 nan 0.000 0.435 205 D N 0.533 120.930 120.400 -0.004 0.000 2.277 205 D HA 0.151 4.609 4.640 -0.303 0.000 0.209 205 D C 0.214 176.507 176.300 -0.011 0.000 0.970 205 D CA 1.149 55.128 54.000 -0.035 0.000 0.874 205 D CB 0.593 41.366 40.800 -0.045 0.000 0.982 205 D HN 0.268 nan 8.370 nan 0.000 0.504 206 V N 1.434 121.363 119.914 0.025 0.000 2.686 206 V HA 0.338 4.276 4.120 -0.303 0.000 0.306 206 V C -0.221 175.905 176.094 0.054 0.000 1.065 206 V CA -0.849 61.473 62.300 0.036 0.000 0.894 206 V CB 2.767 34.621 31.823 0.052 0.000 1.004 206 V HN -0.273 nan 8.190 nan 0.000 0.424 207 V N 2.682 122.621 119.914 0.041 0.000 2.495 207 V HA 0.722 4.660 4.120 -0.303 0.000 0.298 207 V C -0.068 176.048 176.094 0.038 0.000 1.031 207 V CA -0.247 62.084 62.300 0.051 0.000 0.871 207 V CB 1.959 33.800 31.823 0.029 0.000 0.988 207 V HN 0.896 nan 8.190 nan 0.000 0.432 208 S N 4.405 120.140 115.700 0.059 0.000 2.536 208 S HA 0.809 5.097 4.470 -0.303 0.000 0.287 208 S C -1.160 173.374 174.600 -0.109 0.000 1.101 208 S CA -0.504 57.695 58.200 -0.001 0.000 0.950 208 S CB 1.194 64.477 63.200 0.138 0.000 1.056 208 S HN 0.562 nan 8.310 nan 0.000 0.481 209 L N 5.013 126.009 121.223 -0.378 0.000 2.313 209 L HA 0.590 4.748 4.340 -0.303 0.000 0.283 209 L C -0.478 175.950 176.870 -0.736 0.000 1.013 209 L CA -0.494 54.139 54.840 -0.345 0.000 0.816 209 L CB 1.314 43.258 42.059 -0.193 0.000 1.236 209 L HN 0.718 nan 8.230 nan 0.000 0.419 210 H N 3.660 122.770 119.070 0.066 0.000 2.597 210 H HA 0.324 4.698 4.556 -0.304 0.000 0.225 210 H C -0.891 174.480 175.328 0.071 0.000 1.422 210 H CA -0.192 55.892 56.048 0.059 0.000 1.335 210 H CB 0.883 30.678 29.762 0.056 0.000 1.783 210 H HN 0.334 nan 8.280 nan 0.000 0.513 211 V N -0.804 119.174 119.914 0.106 0.000 2.960 211 V HA 0.701 4.639 4.120 -0.303 0.000 0.315 211 V C -2.346 173.798 176.094 0.084 0.000 1.087 211 V CA -2.360 60.001 62.300 0.101 0.000 0.982 211 V CB 2.553 34.426 31.823 0.084 0.000 1.039 211 V HN 0.069 nan 8.190 nan 0.000 0.437 212 P HA 0.301 nan 4.420 nan 0.000 0.279 212 P C -0.896 176.434 177.300 0.050 0.000 1.282 212 P CA -0.296 62.848 63.100 0.073 0.000 0.788 212 P CB 0.802 32.551 31.700 0.081 0.000 1.139 213 E N 0.842 121.066 120.200 0.040 0.000 2.046 213 E HA 0.284 4.452 4.350 -0.303 0.000 0.279 213 E C -0.750 175.869 176.600 0.031 0.000 0.989 213 E CA -0.402 56.016 56.400 0.030 0.000 0.798 213 E CB -0.239 29.475 29.700 0.024 0.000 1.086 213 E HN 0.465 nan 8.360 nan 0.000 0.399 214 N N 2.735 121.455 118.700 0.032 0.000 3.185 214 N HA 0.289 4.847 4.740 -0.303 0.000 0.238 214 N C -2.599 172.929 175.510 0.030 0.000 1.451 214 N CA -1.273 51.795 53.050 0.030 0.000 0.888 214 N CB 0.803 39.310 38.487 0.034 0.000 1.413 214 N HN -0.017 nan 8.380 nan 0.000 0.511 215 P HA -0.372 nan 4.420 nan 0.000 0.227 215 P C 1.258 178.577 177.300 0.032 0.000 1.141 215 P CA 3.259 66.375 63.100 0.027 0.000 0.964 215 P CB -0.250 31.465 31.700 0.026 0.000 0.784 216 S N -1.953 113.772 115.700 0.040 0.000 2.419 216 S HA -0.152 4.136 4.470 -0.303 0.000 0.233 216 S C 1.755 176.387 174.600 0.054 0.000 1.016 216 S CA 2.070 60.301 58.200 0.051 0.000 0.974 216 S CB -1.641 61.597 63.200 0.062 0.000 0.786 216 S HN 0.434 nan 8.310 nan 0.000 0.492 217 T N -1.874 112.709 114.554 0.047 0.000 2.990 217 T HA 0.275 4.443 4.350 -0.303 0.000 0.250 217 T C 0.505 175.221 174.700 0.027 0.000 1.041 217 T CA -0.279 61.847 62.100 0.043 0.000 1.010 217 T CB -0.412 68.483 68.868 0.045 0.000 1.003 217 T HN 0.408 nan 8.240 nan 0.000 0.499 218 K N 2.674 123.088 120.400 0.023 0.000 2.430 218 K HA 0.061 4.199 4.320 -0.303 0.000 0.280 218 K C -0.142 176.465 176.600 0.013 0.000 1.063 218 K CA -0.137 56.160 56.287 0.016 0.000 1.071 218 K CB -0.213 32.297 32.500 0.017 0.000 0.899 218 K HN 0.323 nan 8.250 nan 0.000 0.473 223 A N -0.222 122.585 122.820 -0.022 0.000 1.940 223 A HA -0.035 4.103 4.320 -0.303 0.000 0.219 223 A C 2.156 179.714 177.584 -0.044 0.000 1.176 223 A CA 2.489 54.507 52.037 -0.032 0.000 0.631 223 A CB -0.481 18.501 19.000 -0.031 0.000 0.814 223 A HN 0.610 nan 8.150 nan 0.000 0.446 224 K N -0.384 119.992 120.400 -0.040 0.000 2.026 224 K HA -0.204 3.934 4.320 -0.303 0.000 0.208 224 K C 1.811 178.384 176.600 -0.045 0.000 1.048 224 K CA 1.884 58.143 56.287 -0.046 0.000 0.929 224 K CB -0.141 32.335 32.500 -0.040 0.000 0.713 224 K HN 0.460 nan 8.250 nan 0.000 0.439 225 E N 0.678 120.856 120.200 -0.036 0.000 2.152 225 E HA -0.067 4.100 4.350 -0.303 0.000 0.192 225 E C 1.871 178.463 176.600 -0.013 0.000 0.983 225 E CA 0.867 57.246 56.400 -0.034 0.000 0.818 225 E CB -0.014 29.665 29.700 -0.035 0.000 0.758 225 E HN 0.356 nan 8.360 nan 0.000 0.467 226 I N 0.593 121.160 120.570 -0.006 0.000 2.439 226 I HA -0.215 3.773 4.170 -0.303 0.000 0.251 226 I C 2.065 178.225 176.117 0.071 0.000 1.139 226 I CA 1.199 62.520 61.300 0.035 0.000 1.438 226 I CB -0.238 37.777 38.000 0.024 0.000 1.085 226 I HN 0.133 nan 8.210 nan 0.000 0.427 227 S N 0.627 116.293 115.700 -0.057 0.000 2.436 227 S HA 0.059 4.347 4.470 -0.303 0.000 0.228 227 S C 1.069 175.633 174.600 -0.060 0.000 1.014 227 S CA 0.080 58.150 58.200 -0.218 0.000 0.950 227 S CB -0.575 62.495 63.200 -0.218 0.000 0.784 227 S HN 0.212 nan 8.310 nan 0.000 0.504 231 P HA 0.046 nan 4.420 nan 0.000 0.264 231 P C 0.383 177.555 177.300 -0.213 0.000 1.183 231 P CA 1.476 64.399 63.100 -0.295 0.000 0.763 231 P CB 0.587 32.251 31.700 -0.060 0.000 0.807 232 G N 1.688 110.346 108.800 -0.236 0.000 2.153 232 G HA2 -0.240 3.538 3.960 -0.303 0.000 0.252 232 G HA3 -0.240 3.538 3.960 -0.303 0.000 0.252 232 G C 0.411 175.252 174.900 -0.097 0.000 0.994 232 G CA 0.348 45.385 45.100 -0.104 0.000 0.698 232 G HN 0.765 nan 8.290 nan 0.000 0.521 233 S N -0.948 114.659 115.700 -0.153 0.000 2.641 233 S HA 0.794 5.082 4.470 -0.303 0.000 0.261 233 S C 0.153 174.717 174.600 -0.060 0.000 1.257 233 S CA -0.565 57.578 58.200 -0.095 0.000 0.983 233 S CB 1.707 64.850 63.200 -0.095 0.000 0.990 233 S HN 0.751 nan 8.310 nan 0.000 0.572 234 L N 0.635 121.842 121.223 -0.028 0.000 2.365 234 L HA 0.598 4.756 4.340 -0.303 0.000 0.273 234 L C -0.953 175.911 176.870 -0.009 0.000 1.000 234 L CA -0.933 53.901 54.840 -0.010 0.000 0.819 234 L CB 1.667 43.734 42.059 0.012 0.000 1.284 234 L HN 0.551 nan 8.230 nan 0.000 0.418 235 L N 4.196 125.410 121.223 -0.015 0.000 2.307 235 L HA 0.622 4.780 4.340 -0.303 0.000 0.284 235 L C -0.752 176.103 176.870 -0.024 0.000 1.023 235 L CA -0.010 54.818 54.840 -0.019 0.000 0.810 235 L CB 1.248 43.290 42.059 -0.028 0.000 1.231 235 L HN 0.386 nan 8.230 nan 0.000 0.423 236 I N 4.400 124.952 120.570 -0.030 0.000 2.436 236 I HA 0.374 4.362 4.170 -0.303 0.000 0.289 236 I C -0.757 175.300 176.117 -0.100 0.000 1.010 236 I CA -0.663 60.610 61.300 -0.045 0.000 1.098 236 I CB 1.828 39.822 38.000 -0.010 0.000 1.266 236 I HN 0.586 nan 8.210 nan 0.000 0.434 237 N N 4.910 123.536 118.700 -0.123 0.000 2.531 237 N HA 0.567 5.125 4.740 -0.303 0.000 0.268 237 N C -0.368 175.028 175.510 -0.191 0.000 1.023 237 N CA -0.292 52.652 53.050 -0.176 0.000 0.896 237 N CB 1.779 40.160 38.487 -0.176 0.000 1.233 237 N HN 0.705 nan 8.380 nan 0.000 0.512 238 A N 2.105 124.826 122.820 -0.166 0.000 2.606 238 A HA 0.237 4.375 4.320 -0.303 0.000 0.290 238 A C 1.175 178.713 177.584 -0.077 0.000 1.174 238 A CA 0.098 52.069 52.037 -0.110 0.000 0.958 238 A CB -0.367 18.637 19.000 0.006 0.000 1.194 238 A HN 0.616 nan 8.150 nan 0.000 0.526 239 S N 0.088 115.710 115.700 -0.130 0.000 2.310 239 S HA 0.400 4.688 4.470 -0.303 0.000 0.176 239 S C 0.677 175.226 174.600 -0.084 0.000 1.002 239 S CA 0.030 58.194 58.200 -0.060 0.000 1.105 239 S CB 0.054 63.212 63.200 -0.070 0.000 0.852 239 S HN 0.290 nan 8.310 nan 0.000 0.475 240 R N 0.204 120.647 120.500 -0.095 0.000 2.750 240 R HA 0.542 4.700 4.340 -0.303 0.000 0.281 240 R C 0.903 177.135 176.300 -0.114 0.000 0.972 240 R CA -0.123 55.924 56.100 -0.087 0.000 0.912 240 R CB 1.124 31.409 30.300 -0.026 0.000 1.187 240 R HN 0.602 nan 8.270 nan 0.000 0.464 241 G N -0.292 108.448 108.800 -0.101 0.000 2.848 241 G HA2 -0.159 3.619 3.960 -0.303 0.000 0.208 241 G HA3 -0.159 3.619 3.960 -0.303 0.000 0.208 241 G C 0.892 175.777 174.900 -0.025 0.000 1.152 241 G CA 0.922 45.969 45.100 -0.089 0.000 0.789 241 G HN 0.629 nan 8.290 nan 0.000 0.531 242 T N -2.834 111.711 114.554 -0.015 0.000 3.040 242 T HA 0.163 4.331 4.350 -0.303 0.000 0.250 242 T C 1.984 176.681 174.700 -0.005 0.000 1.058 242 T CA 0.353 62.455 62.100 0.004 0.000 0.988 242 T CB 0.566 69.442 68.868 0.013 0.000 0.993 242 T HN -0.060 nan 8.240 nan 0.000 0.519 243 V N 1.218 121.118 119.914 -0.023 0.000 2.719 243 V HA 0.150 4.088 4.120 -0.303 0.000 0.252 243 V C 0.985 177.065 176.094 -0.024 0.000 1.065 243 V CA 0.574 62.861 62.300 -0.022 0.000 1.086 243 V CB 0.009 31.811 31.823 -0.036 0.000 0.700 243 V HN 0.421 nan 8.190 nan 0.000 0.467 244 V N 0.505 120.400 119.914 -0.032 0.000 2.495 244 V HA 0.346 4.284 4.120 -0.303 0.000 0.298 244 V C -0.374 175.715 176.094 -0.008 0.000 1.031 244 V CA -0.886 61.398 62.300 -0.026 0.000 0.871 244 V CB 1.834 33.630 31.823 -0.044 0.000 0.988 244 V HN 0.225 nan 8.190 nan 0.000 0.432 245 D N 4.151 124.548 120.400 -0.005 0.000 2.348 245 D HA 0.114 4.572 4.640 -0.303 0.000 0.259 245 D C 1.033 177.336 176.300 0.004 0.000 1.296 245 D CA -0.143 53.859 54.000 0.003 0.000 0.931 245 D CB 0.876 41.675 40.800 -0.001 0.000 1.067 245 D HN 0.305 nan 8.370 nan 0.000 0.503 246 I N 5.624 126.207 120.570 0.022 0.000 2.252 246 I HA -0.130 3.858 4.170 -0.303 0.000 0.245 246 I C -0.701 175.426 176.117 0.015 0.000 1.102 246 I CA 0.548 61.867 61.300 0.032 0.000 1.385 246 I CB -2.144 35.907 38.000 0.085 0.000 1.064 246 I HN 0.354 nan 8.210 nan 0.000 0.414 247 P HA -0.162 nan 4.420 nan 0.000 0.216 247 P C 1.631 178.934 177.300 0.005 0.000 1.154 247 P CA 2.121 65.233 63.100 0.019 0.000 0.865 247 P CB 0.025 31.737 31.700 0.019 0.000 0.789 248 A N -1.442 121.376 122.820 -0.003 0.000 2.066 248 A HA -0.098 4.040 4.320 -0.303 0.000 0.218 248 A C 2.054 179.623 177.584 -0.025 0.000 1.157 248 A CA 0.892 52.922 52.037 -0.011 0.000 0.670 248 A CB -1.412 17.581 19.000 -0.012 0.000 0.804 248 A HN 0.132 nan 8.150 nan 0.000 0.453 249 L N -0.256 120.942 121.223 -0.040 0.000 2.027 249 L HA -0.130 4.028 4.340 -0.303 0.000 0.206 249 L C 2.415 179.192 176.870 -0.154 0.000 1.074 249 L CA 2.111 56.905 54.840 -0.077 0.000 0.745 249 L CB -0.944 41.068 42.059 -0.077 0.000 0.898 249 L HN 0.440 nan 8.230 nan 0.000 0.433 250 C N -0.067 119.135 119.300 -0.162 0.000 2.413 250 C HA -0.156 4.122 4.460 -0.303 0.000 0.277 250 C C 2.352 177.304 174.990 -0.064 0.000 1.265 250 C CA 0.747 59.623 59.018 -0.237 0.000 1.752 250 C CB -1.167 26.568 27.740 -0.008 0.000 1.998 250 C HN 0.585 nan 8.230 nan 0.000 0.489 251 D N 1.015 121.413 120.400 -0.004 0.000 2.092 251 D HA -0.112 4.346 4.640 -0.303 0.000 0.193 251 D C 2.274 178.593 176.300 0.032 0.000 0.994 251 D CA 1.972 55.991 54.000 0.032 0.000 0.828 251 D CB -0.507 40.302 40.800 0.014 0.000 0.963 251 D HN 0.511 nan 8.370 nan 0.000 0.450 252 A N -0.200 122.624 122.820 0.006 0.000 2.067 252 A HA 0.016 4.154 4.320 -0.303 0.000 0.217 252 A C 2.299 179.912 177.584 0.048 0.000 1.156 252 A CA 0.504 52.572 52.037 0.053 0.000 0.683 252 A CB -0.393 18.655 19.000 0.080 0.000 0.808 252 A HN 0.186 nan 8.150 nan 0.000 0.455 253 L N -1.152 120.041 121.223 -0.050 0.000 2.127 253 L HA -0.037 4.121 4.340 -0.303 0.000 0.203 253 L C 3.035 179.999 176.870 0.157 0.000 1.080 253 L CA 0.869 55.671 54.840 -0.064 0.000 0.768 253 L CB -0.425 41.357 42.059 -0.462 0.000 0.924 253 L HN 0.382 nan 8.230 nan 0.000 0.444 254 A N 0.156 123.126 122.820 0.250 0.000 1.877 254 A HA -0.219 3.919 4.320 -0.303 0.000 0.216 254 A C 2.497 180.187 177.584 0.177 0.000 1.186 254 A CA 1.981 54.220 52.037 0.337 0.000 0.620 254 A CB -0.776 18.412 19.000 0.312 0.000 0.822 254 A HN 0.483 nan 8.150 nan 0.000 0.443 255 S N -1.715 114.063 115.700 0.130 0.000 2.474 255 S HA -0.064 4.224 4.470 -0.303 0.000 0.235 255 S C 1.024 175.690 174.600 0.110 0.000 0.997 255 S CA 1.512 59.773 58.200 0.101 0.000 0.949 255 S CB -0.218 63.032 63.200 0.084 0.000 0.766 255 S HN 0.554 nan 8.310 nan 0.000 0.517 256 K N -0.672 119.799 120.400 0.118 0.000 3.467 256 K HA -0.232 3.905 4.320 -0.303 0.000 0.309 256 K C 0.855 177.511 176.600 0.094 0.000 1.350 256 K CA 0.914 57.260 56.287 0.099 0.000 0.934 256 K CB -2.240 30.312 32.500 0.086 0.000 1.312 256 K HN 0.751 nan 8.250 nan 0.000 0.461 257 H N 0.350 119.434 119.070 0.025 0.000 2.387 257 H HA -0.027 4.347 4.556 -0.304 0.000 0.299 257 H C 0.351 175.684 175.328 0.009 0.000 1.090 257 H CA 1.332 57.388 56.048 0.013 0.000 1.332 257 H CB 0.235 29.998 29.762 0.002 0.000 1.386 257 H HN 0.193 nan 8.280 nan 0.000 0.516 258 L N 0.129 121.323 121.223 -0.048 0.000 2.334 258 L HA 0.298 4.455 4.340 -0.303 0.000 0.275 258 L C 1.211 178.064 176.870 -0.029 0.000 1.036 258 L CA -0.046 54.740 54.840 -0.089 0.000 0.807 258 L CB 1.684 43.719 42.059 -0.040 0.000 1.231 258 L HN 0.046 nan 8.230 nan 0.000 0.438 259 A N 1.655 124.462 122.820 -0.022 0.000 2.195 259 A HA 0.551 4.689 4.320 -0.303 0.000 0.210 259 A C 0.748 178.353 177.584 0.035 0.000 1.165 259 A CA 0.719 52.770 52.037 0.022 0.000 0.806 259 A CB 0.060 19.084 19.000 0.040 0.000 0.847 259 A HN 0.884 nan 8.150 nan 0.000 0.482 260 G N -2.955 105.854 108.800 0.015 0.000 2.322 260 G HA2 0.647 4.425 3.960 -0.303 0.000 0.295 260 G HA3 0.647 4.425 3.960 -0.303 0.000 0.295 260 G C -1.145 173.754 174.900 -0.002 0.000 1.369 260 G CA 0.110 45.223 45.100 0.021 0.000 0.821 260 G HN 1.373 nan 8.290 nan 0.000 0.536 261 A N -1.532 121.290 122.820 0.004 0.000 2.586 261 A HA 1.046 5.184 4.320 -0.303 0.000 0.290 261 A C -0.885 176.708 177.584 0.015 0.000 1.086 261 A CA 0.257 52.291 52.037 -0.005 0.000 0.665 261 A CB 1.106 20.085 19.000 -0.034 0.000 1.279 261 A HN 2.565 nan 8.150 nan 0.000 0.423 262 A N 1.044 123.867 122.820 0.004 0.000 2.411 262 A HA 0.661 4.799 4.320 -0.303 0.000 0.285 262 A C -1.134 176.434 177.584 -0.026 0.000 1.129 262 A CA -0.262 51.783 52.037 0.012 0.000 0.736 262 A CB 0.454 19.462 19.000 0.014 0.000 1.186 262 A HN 0.739 nan 8.150 nan 0.000 0.445 263 I N 2.736 123.296 120.570 -0.018 0.000 2.410 263 I HA 0.274 4.261 4.170 -0.303 0.000 0.286 263 I C 0.165 176.142 176.117 -0.233 0.000 1.009 263 I CA -0.102 61.103 61.300 -0.158 0.000 1.111 263 I CB 1.590 39.506 38.000 -0.139 0.000 1.262 263 I HN 0.839 nan 8.210 nan 0.000 0.443 264 D N 4.725 124.918 120.400 -0.344 0.000 2.392 264 D HA 0.096 4.554 4.640 -0.303 0.000 0.206 264 D C 0.101 176.103 176.300 -0.496 0.000 1.046 264 D CA 0.564 54.401 54.000 -0.272 0.000 0.865 264 D CB 0.870 41.581 40.800 -0.149 0.000 0.969 264 D HN 0.322 nan 8.370 nan 0.000 0.509 265 V N -1.810 117.595 119.914 -0.848 0.000 2.876 265 V HA 0.726 4.664 4.120 -0.303 0.000 0.312 265 V C -0.893 174.618 176.094 -0.972 0.000 1.085 265 V CA -1.011 60.838 62.300 -0.750 0.000 0.945 265 V CB 1.504 32.991 31.823 -0.561 0.000 1.017 265 V HN -0.117 nan 8.190 nan 0.000 0.428 266 F N 1.117 121.063 119.950 -0.007 0.000 2.629 266 F HA 0.700 5.045 4.527 -0.304 0.000 0.316 266 F C -1.896 173.937 175.800 0.054 0.000 1.081 266 F CA -2.135 55.904 58.000 0.064 0.000 0.954 266 F CB 1.770 40.874 39.000 0.174 0.000 1.337 266 F HN 0.297 nan 8.300 nan 0.000 0.474 267 P HA -0.070 nan 4.420 nan 0.000 0.214 267 P C -0.140 177.247 177.300 0.146 0.000 1.163 267 P CA 1.622 64.807 63.100 0.141 0.000 0.883 267 P CB 0.121 31.890 31.700 0.114 0.000 0.788 268 T N 0.934 115.592 114.554 0.174 0.000 2.786 268 T HA 0.333 4.501 4.350 -0.303 0.000 0.283 268 T C -0.421 174.403 174.700 0.208 0.000 0.992 268 T CA -0.536 61.652 62.100 0.147 0.000 0.954 268 T CB 1.264 70.186 68.868 0.091 0.000 0.934 268 T HN -0.052 nan 8.240 nan 0.000 0.440 269 E N 2.844 123.170 120.200 0.210 0.000 2.212 269 E HA 0.460 4.628 4.350 -0.303 0.000 0.270 269 E C -2.297 174.402 176.600 0.166 0.000 0.956 269 E CA -2.200 54.343 56.400 0.238 0.000 0.825 269 E CB 0.925 30.795 29.700 0.283 0.000 1.167 269 E HN 0.344 nan 8.360 nan 0.000 0.400 270 P HA 0.019 nan 4.420 nan 0.000 0.268 270 P C -0.256 177.099 177.300 0.092 0.000 1.205 270 P CA 0.059 63.228 63.100 0.115 0.000 0.771 270 P CB 0.877 32.645 31.700 0.114 0.000 0.858 271 A N 2.333 125.199 122.820 0.076 0.000 1.929 271 A HA 0.069 4.207 4.320 -0.303 0.000 0.216 271 A C 1.096 178.712 177.584 0.054 0.000 1.176 271 A CA 1.914 53.993 52.037 0.070 0.000 0.628 271 A CB -0.743 18.300 19.000 0.070 0.000 0.816 271 A HN 0.667 nan 8.150 nan 0.000 0.444 272 T N -5.402 109.177 114.554 0.042 0.000 2.838 272 T HA 0.343 4.511 4.350 -0.303 0.000 0.292 272 T C 0.225 174.940 174.700 0.025 0.000 1.113 272 T CA -0.110 62.005 62.100 0.025 0.000 1.008 272 T CB 0.773 69.649 68.868 0.013 0.000 1.259 272 T HN 0.195 nan 8.240 nan 0.000 0.520 273 N N -0.106 118.603 118.700 0.014 0.000 2.459 273 N HA -0.000 4.558 4.740 -0.303 0.000 0.181 273 N C 1.318 176.837 175.510 0.016 0.000 1.046 273 N CA 0.526 53.583 53.050 0.012 0.000 0.904 273 N CB 0.015 38.505 38.487 0.005 0.000 0.964 273 N HN 0.514 nan 8.380 nan 0.000 0.444 274 S N -0.040 115.669 115.700 0.015 0.000 2.558 274 S HA 0.050 4.338 4.470 -0.303 0.000 0.217 274 S C 0.013 174.626 174.600 0.023 0.000 0.975 274 S CA 0.286 58.495 58.200 0.015 0.000 0.912 274 S CB 0.220 63.425 63.200 0.008 0.000 0.776 274 S HN 0.238 nan 8.310 nan 0.000 0.526 275 D N 3.161 123.580 120.400 0.032 0.000 2.225 275 D HA 0.336 4.794 4.640 -0.303 0.000 0.249 275 D C -2.389 173.946 176.300 0.058 0.000 1.052 275 D CA -1.419 52.606 54.000 0.040 0.000 0.909 275 D CB 0.875 41.702 40.800 0.045 0.000 1.186 275 D HN 0.115 nan 8.370 nan 0.000 0.431 276 P HA 0.273 nan 4.420 nan 0.000 0.282 276 P C -0.954 176.413 177.300 0.111 0.000 1.249 276 P CA -0.555 62.586 63.100 0.069 0.000 0.806 276 P CB 0.734 32.451 31.700 0.029 0.000 0.984 277 F N 1.665 121.582 119.950 -0.055 0.000 2.443 277 F HA 0.530 4.876 4.527 -0.302 0.000 0.335 277 F C -0.703 175.036 175.800 -0.102 0.000 1.104 277 F CA 0.004 57.944 58.000 -0.099 0.000 1.013 277 F CB 1.467 40.391 39.000 -0.127 0.000 1.136 277 F HN 0.161 nan 8.300 nan 0.000 0.470 278 T N 4.239 118.271 114.554 -0.870 0.000 2.886 278 T HA 0.591 4.759 4.350 -0.303 0.000 0.292 278 T C -1.245 172.830 174.700 -1.043 0.000 1.012 278 T CA -0.780 60.850 62.100 -0.784 0.000 0.982 278 T CB 1.489 70.137 68.868 -0.367 0.000 1.018 278 T HN 0.634 nan 8.240 nan 0.000 0.451 279 S N 1.875 117.109 115.700 -0.777 0.000 2.537 279 S HA 0.518 4.806 4.470 -0.303 0.000 0.271 279 S C -2.052 172.447 174.600 -0.168 0.000 1.148 279 S CA -1.319 56.620 58.200 -0.435 0.000 0.868 279 S CB 1.712 64.656 63.200 -0.426 0.000 1.115 279 S HN 0.421 nan 8.310 nan 0.000 0.461 280 P HA 0.011 nan 4.420 nan 0.000 0.222 280 P C 1.299 178.726 177.300 0.213 0.000 1.147 280 P CA 0.730 63.873 63.100 0.072 0.000 0.790 280 P CB -0.022 31.735 31.700 0.095 0.000 0.780 281 L N -0.819 120.519 121.223 0.191 0.000 2.456 281 L HA -0.079 4.079 4.340 -0.303 0.000 0.224 281 L C 2.392 179.467 176.870 0.341 0.000 1.148 281 L CA 0.659 55.682 54.840 0.304 0.000 0.825 281 L CB -0.916 41.280 42.059 0.229 0.000 0.937 281 L HN 0.021 nan 8.230 nan 0.000 0.450 282 C N 0.014 119.427 119.300 0.189 0.000 2.430 282 C HA -0.071 4.207 4.460 -0.303 0.000 0.288 282 C C 2.343 177.397 174.990 0.107 0.000 1.448 282 C CA 0.294 59.396 59.018 0.140 0.000 1.784 282 C CB -0.822 26.942 27.740 0.040 0.000 1.776 282 C HN 0.496 nan 8.230 nan 0.000 0.547 283 E N 0.057 120.312 120.200 0.091 0.000 2.442 283 E HA 0.092 4.260 4.350 -0.303 0.000 0.195 283 E C -0.102 176.349 176.600 -0.248 0.000 1.030 283 E CA 0.386 56.705 56.400 -0.134 0.000 0.869 283 E CB -0.103 29.415 29.700 -0.305 0.000 0.857 283 E HN 0.611 nan 8.360 nan 0.000 0.505 284 F N 1.798 121.774 119.950 0.042 0.000 2.371 284 F HA 0.201 4.546 4.527 -0.303 0.000 0.363 284 F C 1.297 177.126 175.800 0.049 0.000 1.122 284 F CA -0.718 57.309 58.000 0.045 0.000 1.129 284 F CB 1.040 40.071 39.000 0.051 0.000 1.173 284 F HN -0.259 nan 8.300 nan 0.000 0.489 285 D N 1.320 121.811 120.400 0.151 0.000 2.264 285 D HA -0.146 4.312 4.640 -0.303 0.000 0.208 285 D C 1.567 177.941 176.300 0.123 0.000 0.966 285 D CA 1.002 55.069 54.000 0.113 0.000 0.864 285 D CB -0.038 40.804 40.800 0.070 0.000 0.933 285 D HN 0.487 nan 8.370 nan 0.000 0.499 286 N N 0.568 119.360 118.700 0.155 0.000 2.370 286 N HA -0.045 4.513 4.740 -0.303 0.000 0.198 286 N C -0.182 175.398 175.510 0.117 0.000 1.156 286 N CA 0.044 53.168 53.050 0.124 0.000 0.839 286 N CB 0.301 38.860 38.487 0.121 0.000 0.989 286 N HN -0.086 nan 8.380 nan 0.000 0.468 287 V N 1.400 121.401 119.914 0.146 0.000 2.417 287 V HA 0.332 4.270 4.120 -0.303 0.000 0.291 287 V C 0.108 176.272 176.094 0.117 0.000 1.024 287 V CA -0.868 61.501 62.300 0.116 0.000 0.861 287 V CB 2.054 33.952 31.823 0.125 0.000 0.985 287 V HN 0.109 nan 8.190 nan 0.000 0.436 288 L N 6.090 127.367 121.223 0.091 0.000 2.278 288 L HA 0.443 4.601 4.340 -0.303 0.000 0.287 288 L C -0.510 176.429 176.870 0.115 0.000 1.072 288 L CA -0.034 54.858 54.840 0.087 0.000 0.819 288 L CB 0.631 42.726 42.059 0.060 0.000 1.176 288 L HN 0.427 nan 8.230 nan 0.000 0.435 289 L N 4.052 125.359 121.223 0.141 0.000 2.287 289 L HA 0.551 4.709 4.340 -0.303 0.000 0.287 289 L C 0.177 177.111 176.870 0.107 0.000 1.022 289 L CA -0.444 54.518 54.840 0.203 0.000 0.814 289 L CB 1.621 43.828 42.059 0.247 0.000 1.217 289 L HN 0.579 nan 8.230 nan 0.000 0.420 290 T N -0.450 114.175 114.554 0.119 0.000 2.893 290 T HA 0.513 4.681 4.350 -0.303 0.000 0.291 290 T C -2.639 172.101 174.700 0.067 0.000 1.028 290 T CA -2.153 59.976 62.100 0.049 0.000 0.995 290 T CB 2.181 71.073 68.868 0.039 0.000 1.051 290 T HN 0.330 nan 8.240 nan 0.000 0.470 291 P HA 0.201 nan 4.420 nan 0.000 0.212 291 P C -0.006 177.382 177.300 0.147 0.000 1.816 291 P CA 0.054 63.161 63.100 0.012 0.000 0.944 291 P CB -1.308 30.353 31.700 -0.064 0.000 1.896 292 H N 1.419 120.516 119.070 0.046 0.000 2.748 292 H HA -0.144 4.231 4.556 -0.303 0.000 0.322 292 H C 0.248 175.586 175.328 0.017 0.000 1.208 292 H CA -0.075 55.989 56.048 0.027 0.000 1.151 292 H CB -1.046 28.744 29.762 0.048 0.000 1.505 292 H HN 0.419 nan 8.280 nan 0.000 0.429 293 I N -3.030 117.641 120.570 0.167 0.000 3.927 293 I HA 0.380 4.368 4.170 -0.303 0.000 0.332 293 I C 1.859 178.031 176.117 0.093 0.000 1.485 293 I CA 0.199 61.562 61.300 0.105 0.000 1.131 293 I CB 0.521 38.557 38.000 0.061 0.000 1.092 293 I HN 0.260 nan 8.210 nan 0.000 0.410 294 G N 1.652 110.521 108.800 0.115 0.000 2.432 294 G HA2 -0.116 3.662 3.960 -0.303 0.000 0.219 294 G HA3 -0.116 3.662 3.960 -0.303 0.000 0.219 294 G C 1.312 176.256 174.900 0.074 0.000 1.135 294 G CA 0.881 46.029 45.100 0.081 0.000 0.767 294 G HN 0.576 nan 8.290 nan 0.000 0.550 295 G N -0.549 108.302 108.800 0.085 0.000 3.324 295 G HA2 0.320 4.098 3.960 -0.303 0.000 0.251 295 G HA3 0.320 4.098 3.960 -0.303 0.000 0.251 295 G C 0.386 175.311 174.900 0.041 0.000 1.072 295 G CA 0.037 45.171 45.100 0.056 0.000 0.787 295 G HN 0.223 nan 8.290 nan 0.000 0.537 296 S N 1.797 117.524 115.700 0.046 0.000 3.483 296 S HA 0.438 4.726 4.470 -0.303 0.000 0.274 296 S C 0.322 174.943 174.600 0.034 0.000 1.289 296 S CA -0.238 57.984 58.200 0.036 0.000 0.938 296 S CB 0.060 63.280 63.200 0.034 0.000 1.453 296 S HN 0.567 nan 8.310 nan 0.000 0.494 297 T N -0.447 114.125 114.554 0.031 0.000 2.883 297 T HA 0.382 4.550 4.350 -0.303 0.000 0.296 297 T C 0.687 175.407 174.700 0.033 0.000 1.117 297 T CA -0.883 61.234 62.100 0.029 0.000 1.006 297 T CB 1.236 70.116 68.868 0.019 0.000 1.191 297 T HN 0.049 nan 8.240 nan 0.000 0.508 298 Q N 0.378 120.204 119.800 0.043 0.000 2.226 298 Q HA -0.061 4.097 4.340 -0.303 0.000 0.204 298 Q C 1.638 177.629 176.000 -0.016 0.000 0.975 298 Q CA 1.564 57.406 55.803 0.064 0.000 0.866 298 Q CB -0.246 28.553 28.738 0.102 0.000 0.915 298 Q HN 0.784 nan 8.270 nan 0.000 0.440 299 E N 0.533 120.717 120.200 -0.027 0.000 2.076 299 E HA -0.026 4.141 4.350 -0.303 0.000 0.190 299 E C 1.890 178.439 176.600 -0.085 0.000 0.979 299 E CA 1.062 57.421 56.400 -0.068 0.000 0.807 299 E CB -0.327 29.352 29.700 -0.034 0.000 0.761 299 E HN 0.335 nan 8.360 nan 0.000 0.454 300 A N 1.036 123.831 122.820 -0.042 0.000 1.908 300 A HA -0.266 3.872 4.320 -0.303 0.000 0.218 300 A C 2.046 179.607 177.584 -0.040 0.000 1.181 300 A CA 1.480 53.499 52.037 -0.031 0.000 0.627 300 A CB -0.488 18.511 19.000 -0.002 0.000 0.818 300 A HN 0.118 nan 8.150 nan 0.000 0.445 301 Q N -0.633 119.149 119.800 -0.030 0.000 2.170 301 Q HA -0.202 3.956 4.340 -0.303 0.000 0.203 301 Q C 1.946 177.866 176.000 -0.133 0.000 0.976 301 Q CA 1.730 57.536 55.803 0.006 0.000 0.858 301 Q CB -0.353 28.454 28.738 0.115 0.000 0.907 301 Q HN 0.907 nan 8.270 nan 0.000 0.433 302 E N 0.755 120.691 120.200 -0.440 0.000 2.051 302 E HA -0.164 4.004 4.350 -0.303 0.000 0.192 302 E C 1.572 178.042 176.600 -0.215 0.000 0.991 302 E CA 1.092 57.107 56.400 -0.642 0.000 0.799 302 E CB 0.041 29.361 29.700 -0.633 0.000 0.748 302 E HN 0.465 nan 8.360 nan 0.000 0.449 303 N N 0.072 118.690 118.700 -0.136 0.000 2.120 303 N HA -0.161 4.396 4.740 -0.303 0.000 0.188 303 N C 2.032 177.515 175.510 -0.045 0.000 1.024 303 N CA 1.224 54.232 53.050 -0.071 0.000 0.852 303 N CB -0.123 38.334 38.487 -0.051 0.000 1.003 303 N HN 0.173 nan 8.380 nan 0.000 0.424 304 I N 0.971 121.527 120.570 -0.023 0.000 2.226 304 I HA -0.174 3.814 4.170 -0.303 0.000 0.245 304 I C 2.631 178.790 176.117 0.069 0.000 1.100 304 I CA 1.112 62.414 61.300 0.004 0.000 1.374 304 I CB -0.652 37.383 38.000 0.059 0.000 1.057 304 I HN 0.204 nan 8.210 nan 0.000 0.413 305 G N 1.080 109.983 108.800 0.171 0.000 2.446 305 G HA2 -0.216 3.562 3.960 -0.303 0.000 0.217 305 G HA3 -0.216 3.562 3.960 -0.303 0.000 0.217 305 G C 1.698 176.700 174.900 0.169 0.000 1.168 305 G CA 0.694 45.980 45.100 0.310 0.000 0.771 305 G HN 0.269 nan 8.290 nan 0.000 0.551 306 L N 0.211 121.461 121.223 0.046 0.000 2.046 306 L HA -0.043 4.115 4.340 -0.303 0.000 0.208 306 L C 2.782 179.623 176.870 -0.049 0.000 1.077 306 L CA 1.718 56.556 54.840 -0.004 0.000 0.747 306 L CB -0.411 41.633 42.059 -0.026 0.000 0.896 306 L HN 0.426 nan 8.230 nan 0.000 0.432 307 E N 0.225 120.379 120.200 -0.075 0.000 2.028 307 E HA -0.175 3.993 4.350 -0.303 0.000 0.191 307 E C 2.087 178.563 176.600 -0.208 0.000 0.988 307 E CA 1.631 57.959 56.400 -0.119 0.000 0.799 307 E CB 0.024 29.659 29.700 -0.109 0.000 0.755 307 E HN 0.192 nan 8.360 nan 0.000 0.447 308 V N 1.151 120.863 119.914 -0.337 0.000 2.548 308 V HA -0.119 3.819 4.120 -0.303 0.000 0.249 308 V C 2.436 178.290 176.094 -0.401 0.000 1.055 308 V CA 1.414 63.373 62.300 -0.569 0.000 1.065 308 V CB -0.647 30.449 31.823 -1.212 0.000 0.681 308 V HN 0.484 nan 8.190 nan 0.000 0.462 309 A N 1.056 123.789 122.820 -0.144 0.000 1.877 309 A HA -0.115 4.023 4.320 -0.303 0.000 0.216 309 A C 2.451 179.956 177.584 -0.131 0.000 1.186 309 A CA 2.013 54.047 52.037 -0.006 0.000 0.620 309 A CB -1.309 17.726 19.000 0.057 0.000 0.822 309 A HN 0.510 nan 8.150 nan 0.000 0.443 310 G N -0.407 108.311 108.800 -0.137 0.000 2.442 310 G HA2 -0.264 3.514 3.960 -0.303 0.000 0.219 310 G HA3 -0.264 3.514 3.960 -0.303 0.000 0.219 310 G C 1.685 176.456 174.900 -0.216 0.000 1.141 310 G CA 1.209 46.223 45.100 -0.144 0.000 0.763 310 G HN 0.594 nan 8.290 nan 0.000 0.554 311 K N -0.663 119.539 120.400 -0.330 0.000 2.057 311 K HA 0.045 4.183 4.320 -0.303 0.000 0.206 311 K C 2.396 178.589 176.600 -0.678 0.000 1.050 311 K CA 0.537 56.461 56.287 -0.605 0.000 0.935 311 K CB -0.222 31.788 32.500 -0.817 0.000 0.715 311 K HN 0.135 nan 8.250 nan 0.000 0.439 312 L N 1.224 122.194 121.223 -0.422 0.000 2.046 312 L HA -0.139 4.019 4.340 -0.303 0.000 0.208 312 L C 2.101 178.862 176.870 -0.182 0.000 1.077 312 L CA 1.531 56.266 54.840 -0.175 0.000 0.747 312 L CB -0.559 41.489 42.059 -0.018 0.000 0.896 312 L HN 0.165 nan 8.230 nan 0.000 0.432 313 I N -0.830 119.606 120.570 -0.223 0.000 2.179 313 I HA -0.347 3.641 4.170 -0.303 0.000 0.242 313 I C 2.422 178.515 176.117 -0.040 0.000 1.088 313 I CA 1.260 62.451 61.300 -0.182 0.000 1.357 313 I CB -0.286 37.649 38.000 -0.108 0.000 1.051 313 I HN 0.219 nan 8.210 nan 0.000 0.409 314 K N -0.142 120.229 120.400 -0.049 0.000 2.032 314 K HA -0.260 3.878 4.320 -0.303 0.000 0.209 314 K C 2.224 178.877 176.600 0.088 0.000 1.048 314 K CA 1.858 58.152 56.287 0.011 0.000 0.927 314 K CB -0.423 32.058 32.500 -0.032 0.000 0.712 314 K HN 0.233 nan 8.250 nan 0.000 0.441 315 Y N 1.312 121.588 120.300 -0.039 0.000 2.145 315 Y HA -0.262 4.099 4.550 -0.314 0.000 0.286 315 Y C 2.639 178.646 175.900 0.177 0.000 1.145 315 Y CA 1.644 59.803 58.100 0.098 0.000 1.148 315 Y CB -0.599 37.956 38.460 0.158 0.000 0.981 315 Y HN -0.022 nan 8.280 nan 0.000 0.507 316 S N -0.362 115.407 115.700 0.115 0.000 2.356 316 S HA -0.188 4.099 4.470 -0.303 0.000 0.223 316 S C 1.703 176.383 174.600 0.133 0.000 1.032 316 S CA 1.882 60.162 58.200 0.134 0.000 1.005 316 S CB -0.433 62.773 63.200 0.010 0.000 0.867 316 S HN 0.604 nan 8.310 nan 0.000 0.449 317 D N 0.594 121.089 120.400 0.158 0.000 2.213 317 D HA 0.036 4.494 4.640 -0.303 0.000 0.205 317 D C 1.284 177.718 176.300 0.223 0.000 0.961 317 D CA 1.094 55.216 54.000 0.204 0.000 0.853 317 D CB -0.190 40.712 40.800 0.171 0.000 0.967 317 D HN 0.750 nan 8.370 nan 0.000 0.496 318 N N -2.232 116.563 118.700 0.157 0.000 2.082 318 N HA 0.161 4.719 4.740 -0.303 0.000 0.228 318 N C 1.133 176.715 175.510 0.119 0.000 1.341 318 N CA 0.618 53.786 53.050 0.197 0.000 0.873 318 N CB 0.897 39.514 38.487 0.217 0.000 1.137 318 N HN 0.005 nan 8.380 nan 0.000 0.505 319 G N -0.026 108.805 108.800 0.051 0.000 2.157 319 G HA2 -0.301 3.476 3.960 -0.303 0.000 0.248 319 G HA3 -0.301 3.476 3.960 -0.303 0.000 0.248 319 G C -0.007 175.130 174.900 0.395 0.000 0.979 319 G CA 0.238 45.392 45.100 0.090 0.000 0.650 319 G HN 0.735 nan 8.290 nan 0.000 0.529 320 S N 0.617 116.512 115.700 0.325 0.000 2.516 320 S HA 0.474 4.762 4.470 -0.303 0.000 0.282 320 S C 1.488 176.368 174.600 0.467 0.000 1.286 320 S CA 1.291 59.686 58.200 0.325 0.000 1.066 320 S CB 0.702 64.016 63.200 0.189 0.000 0.884 320 S HN 1.232 nan 8.310 nan 0.000 0.491 321 T N 3.593 118.391 114.554 0.408 0.000 3.174 321 T HA 0.316 4.484 4.350 -0.303 0.000 0.269 321 T C 0.527 175.397 174.700 0.283 0.000 1.017 321 T CA -0.494 61.812 62.100 0.343 0.000 0.899 321 T CB -0.463 68.508 68.868 0.171 0.000 1.077 321 T HN 0.560 nan 8.240 nan 0.000 0.552 322 L N 2.816 124.186 121.223 0.245 0.000 2.559 322 L HA 0.105 4.263 4.340 -0.303 0.000 0.282 322 L C 1.452 178.463 176.870 0.236 0.000 1.232 322 L CA 0.917 55.870 54.840 0.189 0.000 0.885 322 L CB 0.123 42.266 42.059 0.141 0.000 1.131 322 L HN 0.744 nan 8.230 nan 0.000 0.498 323 S N 0.513 116.310 115.700 0.162 0.000 2.857 323 S HA -0.220 4.068 4.470 -0.303 0.000 0.268 323 S C 0.395 175.052 174.600 0.095 0.000 1.297 323 S CA 0.360 58.643 58.200 0.138 0.000 1.280 323 S CB -1.681 61.609 63.200 0.151 0.000 1.562 323 S HN 1.191 nan 8.310 nan 0.000 0.661 324 A N 0.697 123.527 122.820 0.017 0.000 2.477 324 A HA 0.656 4.794 4.320 -0.303 0.000 0.246 324 A C 1.254 178.721 177.584 -0.195 0.000 1.078 324 A CA 0.380 52.197 52.037 -0.366 0.000 0.770 324 A CB 0.759 19.353 19.000 -0.677 0.000 1.011 324 A HN 1.124 nan 8.150 nan 0.000 0.494 325 V N 2.190 121.959 119.914 -0.243 0.000 3.235 325 V HA -0.026 3.912 4.120 -0.303 0.000 0.259 325 V C 1.234 177.266 176.094 -0.104 0.000 1.133 325 V CA 1.735 63.951 62.300 -0.140 0.000 1.128 325 V CB -0.576 31.157 31.823 -0.149 0.000 0.757 325 V HN 1.050 nan 8.190 nan 0.000 0.469 326 N N -1.782 116.855 118.700 -0.105 0.000 2.307 326 N HA 0.158 4.716 4.740 -0.303 0.000 0.248 326 N C -0.831 174.713 175.510 0.056 0.000 1.322 326 N CA -0.182 52.845 53.050 -0.039 0.000 0.861 326 N CB 0.525 38.980 38.487 -0.053 0.000 1.303 326 N HN 0.267 nan 8.380 nan 0.000 0.498 327 F N 0.696 120.516 119.950 -0.216 0.000 2.631 327 F HA 0.552 4.907 4.527 -0.286 0.000 0.308 327 F C -2.362 173.353 175.800 -0.142 0.000 1.097 327 F CA -1.787 56.078 58.000 -0.225 0.000 0.952 327 F CB 2.048 40.834 39.000 -0.356 0.000 1.307 327 F HN -0.234 nan 8.300 nan 0.000 0.450 328 P HA 0.063 nan 4.420 nan 0.000 0.264 328 P C -1.251 176.142 177.300 0.154 0.000 1.193 328 P CA 0.209 63.322 63.100 0.022 0.000 0.763 328 P CB 0.343 32.034 31.700 -0.015 0.000 0.810 329 E N 1.658 121.923 120.200 0.109 0.000 2.089 329 E HA 0.330 4.498 4.350 -0.303 0.000 0.284 329 E C -0.673 175.927 176.600 -0.000 0.000 1.023 329 E CA -0.541 55.923 56.400 0.106 0.000 0.819 329 E CB 0.816 30.572 29.700 0.094 0.000 1.076 329 E HN 0.148 nan 8.360 nan 0.000 0.396 330 V N 2.394 122.318 119.914 0.017 0.000 2.656 330 V HA 0.469 4.407 4.120 -0.303 0.000 0.307 330 V C -0.493 175.535 176.094 -0.110 0.000 1.051 330 V CA -0.604 61.483 62.300 -0.355 0.000 0.893 330 V CB 2.151 33.790 31.823 -0.307 0.000 0.999 330 V HN 0.578 nan 8.190 nan 0.000 0.426 331 S N 4.381 119.979 115.700 -0.170 0.000 2.603 331 S HA 0.746 5.033 4.470 -0.303 0.000 0.274 331 S C -1.878 172.853 174.600 0.219 0.000 1.168 331 S CA -0.392 57.860 58.200 0.087 0.000 0.963 331 S CB 1.375 64.654 63.200 0.132 0.000 1.078 331 S HN 0.586 nan 8.310 nan 0.000 0.477 332 L N 5.860 127.192 121.223 0.183 0.000 2.356 332 L HA 0.709 4.867 4.340 -0.303 0.000 0.277 332 L C -2.422 174.531 176.870 0.137 0.000 0.996 332 L CA -1.626 53.338 54.840 0.207 0.000 0.822 332 L CB 1.592 43.760 42.059 0.183 0.000 1.256 332 L HN 0.504 nan 8.230 nan 0.000 0.413 333 P HA 0.200 nan 4.420 nan 0.000 0.269 333 P C -0.983 176.258 177.300 -0.099 0.000 1.215 333 P CA -0.193 62.899 63.100 -0.014 0.000 0.780 333 P CB 0.446 32.130 31.700 -0.025 0.000 0.898 334 L N 3.294 124.390 121.223 -0.211 0.000 2.290 334 L HA 0.248 4.405 4.340 -0.303 0.000 0.284 334 L C 0.865 177.514 176.870 -0.368 0.000 1.078 334 L CA -0.021 54.732 54.840 -0.144 0.000 0.815 334 L CB 0.297 42.284 42.059 -0.120 0.000 1.162 334 L HN 0.544 nan 8.230 nan 0.000 0.435 335 H N 2.602 121.729 119.070 0.096 0.000 2.885 335 H HA 0.231 4.606 4.556 -0.300 0.000 0.237 335 H C 0.741 176.111 175.328 0.070 0.000 1.229 335 H CA 0.390 56.474 56.048 0.059 0.000 0.947 335 H CB 1.114 30.906 29.762 0.049 0.000 2.223 335 H HN 0.899 nan 8.280 nan 0.000 0.628 336 G N 0.479 109.371 108.800 0.153 0.000 2.698 336 G HA2 0.000 3.778 3.960 -0.303 0.000 0.233 336 G HA3 0.000 3.778 3.960 -0.303 0.000 0.233 336 G C 0.536 175.582 174.900 0.242 0.000 1.352 336 G CA 0.149 45.336 45.100 0.145 0.000 0.879 336 G HN 1.049 nan 8.290 nan 0.000 0.567 337 G N -1.099 107.807 108.800 0.177 0.000 2.601 337 G HA2 0.139 3.917 3.960 -0.303 0.000 0.252 337 G HA3 0.139 3.917 3.960 -0.303 0.000 0.252 337 G C 0.083 175.114 174.900 0.218 0.000 1.294 337 G CA 0.829 46.020 45.100 0.151 0.000 0.912 337 G HN 1.469 nan 8.290 nan 0.000 0.574 338 R N 0.277 120.830 120.500 0.087 0.000 2.536 338 R HA 0.685 4.843 4.340 -0.303 0.000 0.279 338 R C 0.514 176.675 176.300 -0.232 0.000 1.001 338 R CA -0.691 55.400 56.100 -0.015 0.000 1.027 338 R CB 1.504 31.800 30.300 -0.007 0.000 1.096 338 R HN 0.820 nan 8.270 nan 0.000 0.502 339 R N 1.906 122.068 120.500 -0.563 0.000 2.621 339 R HA 0.566 4.724 4.340 -0.303 0.000 0.292 339 R C -1.070 175.045 176.300 -0.310 0.000 0.969 339 R CA -0.474 55.293 56.100 -0.556 0.000 0.887 339 R CB 1.066 30.751 30.300 -1.024 0.000 1.180 339 R HN 0.487 nan 8.270 nan 0.000 0.450 343 I N 6.913 127.480 120.570 -0.006 0.000 2.378 343 I HA 0.300 4.288 4.170 -0.303 0.000 0.291 343 I C -0.104 175.905 176.117 -0.180 0.000 0.992 343 I CA -0.422 60.863 61.300 -0.024 0.000 1.154 343 I CB 1.303 39.348 38.000 0.076 0.000 1.315 343 I HN 0.495 nan 8.210 nan 0.000 0.448 344 H N 3.435 122.469 119.070 -0.060 0.000 3.037 344 H HA 0.469 4.844 4.556 -0.301 0.000 0.355 344 H C -1.226 174.088 175.328 -0.024 0.000 1.263 344 H CA -1.066 54.958 56.048 -0.040 0.000 1.129 344 H CB 0.909 30.727 29.762 0.093 0.000 1.861 344 H HN 0.432 nan 8.280 nan 0.000 0.546 345 E N 0.618 120.900 120.200 0.137 0.000 2.436 345 E HA -0.070 4.098 4.350 -0.303 0.000 0.262 345 E C 0.457 177.178 176.600 0.202 0.000 1.063 345 E CA 0.079 56.537 56.400 0.097 0.000 0.944 345 E CB 0.958 30.695 29.700 0.061 0.000 0.950 345 E HN 0.628 nan 8.360 nan 0.000 0.444 346 N N 1.497 120.270 118.700 0.121 0.000 2.515 346 N HA -0.073 4.485 4.740 -0.303 0.000 0.191 346 N C -0.270 175.301 175.510 0.101 0.000 1.182 346 N CA -0.352 52.782 53.050 0.140 0.000 0.879 346 N CB 0.180 38.707 38.487 0.066 0.000 0.984 346 N HN 0.302 nan 8.380 nan 0.000 0.453 347 R N 1.419 121.964 120.500 0.075 0.000 2.678 347 R HA 0.030 4.188 4.340 -0.303 0.000 0.264 347 R C -2.558 173.752 176.300 0.017 0.000 0.995 347 R CA -0.567 55.554 56.100 0.035 0.000 1.098 347 R CB -0.992 29.322 30.300 0.023 0.000 0.949 347 R HN 0.050 nan 8.270 nan 0.000 0.422 348 P HA 0.160 nan 4.420 nan 0.000 0.282 348 P C 0.119 177.408 177.300 -0.019 0.000 1.259 348 P CA -0.002 63.099 63.100 0.001 0.000 0.826 348 P CB 0.934 32.638 31.700 0.006 0.000 1.064 349 G N 0.838 109.623 108.800 -0.025 0.000 2.305 349 G HA2 -0.229 3.549 3.960 -0.303 0.000 0.287 349 G HA3 -0.229 3.549 3.960 -0.303 0.000 0.287 349 G C 0.630 175.486 174.900 -0.073 0.000 1.036 349 G CA 0.168 45.244 45.100 -0.040 0.000 0.887 349 G HN 0.369 nan 8.290 nan 0.000 0.505 350 V N -0.533 119.311 119.914 -0.117 0.000 2.446 350 V HA -0.027 3.911 4.120 -0.303 0.000 0.244 350 V C 2.662 178.637 176.094 -0.198 0.000 1.039 350 V CA 1.857 64.028 62.300 -0.215 0.000 1.045 350 V CB -0.217 31.333 31.823 -0.455 0.000 0.681 350 V HN 0.456 nan 8.190 nan 0.000 0.459 351 L N 0.248 121.394 121.223 -0.128 0.000 2.046 351 L HA -0.151 4.007 4.340 -0.303 0.000 0.208 351 L C 2.511 179.354 176.870 -0.044 0.000 1.077 351 L CA 2.422 57.225 54.840 -0.062 0.000 0.747 351 L CB -1.003 41.051 42.059 -0.007 0.000 0.896 351 L HN 0.377 nan 8.230 nan 0.000 0.432 352 T N -0.252 114.275 114.554 -0.044 0.000 2.635 352 T HA -0.251 3.917 4.350 -0.303 0.000 0.267 352 T C 1.900 176.571 174.700 -0.049 0.000 1.040 352 T CA 1.574 63.654 62.100 -0.034 0.000 1.156 352 T CB -0.680 68.169 68.868 -0.032 0.000 0.863 352 T HN 0.505 nan 8.240 nan 0.000 0.430 353 A N 0.791 123.564 122.820 -0.079 0.000 1.972 353 A HA -0.007 4.131 4.320 -0.303 0.000 0.219 353 A C 2.235 179.742 177.584 -0.130 0.000 1.169 353 A CA 1.149 53.126 52.037 -0.100 0.000 0.635 353 A CB -0.703 18.227 19.000 -0.116 0.000 0.810 353 A HN 0.348 nan 8.150 nan 0.000 0.446 354 L N 0.255 121.399 121.223 -0.132 0.000 2.044 354 L HA -0.075 4.083 4.340 -0.303 0.000 0.205 354 L C 1.958 178.829 176.870 0.001 0.000 1.075 354 L CA 2.027 56.792 54.840 -0.124 0.000 0.747 354 L CB -0.921 41.087 42.059 -0.086 0.000 0.903 354 L HN 0.479 nan 8.230 nan 0.000 0.435 355 N N -1.213 117.524 118.700 0.062 0.000 2.331 355 N HA -0.153 4.405 4.740 -0.303 0.000 0.180 355 N C 1.582 177.147 175.510 0.092 0.000 1.019 355 N CA 0.503 53.641 53.050 0.147 0.000 0.881 355 N CB 0.053 38.591 38.487 0.085 0.000 0.972 355 N HN 0.311 nan 8.380 nan 0.000 0.435 356 K N 1.016 121.417 120.400 0.002 0.000 2.097 356 K HA -0.084 4.054 4.320 -0.303 0.000 0.206 356 K C 1.894 178.446 176.600 -0.080 0.000 1.049 356 K CA 0.851 57.120 56.287 -0.030 0.000 0.933 356 K CB -0.097 32.373 32.500 -0.049 0.000 0.717 356 K HN 0.222 nan 8.250 nan 0.000 0.442 357 I N 0.163 120.616 120.570 -0.196 0.000 2.208 357 I HA -0.288 3.700 4.170 -0.303 0.000 0.245 357 I C 1.884 177.809 176.117 -0.319 0.000 1.097 357 I CA 1.492 62.586 61.300 -0.344 0.000 1.363 357 I CB -0.222 37.398 38.000 -0.633 0.000 1.051 357 I HN 0.035 nan 8.210 nan 0.000 0.413 358 F N 0.472 120.407 119.950 -0.025 0.000 2.234 358 F HA 0.006 4.350 4.527 -0.304 0.000 0.296 358 F C 2.556 178.348 175.800 -0.014 0.000 1.089 358 F CA 0.907 58.896 58.000 -0.018 0.000 1.343 358 F CB -1.036 37.953 39.000 -0.019 0.000 1.040 358 F HN -0.049 nan 8.300 nan 0.000 0.498 359 A N 0.257 123.169 122.820 0.153 0.000 1.908 359 A HA -0.272 3.866 4.320 -0.303 0.000 0.218 359 A C 2.171 179.781 177.584 0.044 0.000 1.181 359 A CA 2.024 54.110 52.037 0.082 0.000 0.627 359 A CB -0.972 18.061 19.000 0.054 0.000 0.818 359 A HN 0.468 nan 8.150 nan 0.000 0.445 360 E N -0.426 119.783 120.200 0.016 0.000 2.106 360 E HA -0.230 3.938 4.350 -0.303 0.000 0.192 360 E C 1.955 178.558 176.600 0.006 0.000 0.984 360 E CA 1.396 57.795 56.400 -0.002 0.000 0.806 360 E CB -0.221 29.463 29.700 -0.028 0.000 0.750 360 E HN 0.724 nan 8.360 nan 0.000 0.458 361 Q N -0.731 119.077 119.800 0.014 0.000 2.451 361 Q HA 0.081 4.239 4.340 -0.303 0.000 0.206 361 Q C 0.572 176.603 176.000 0.051 0.000 0.947 361 Q CA 0.452 56.271 55.803 0.028 0.000 0.937 361 Q CB 0.584 29.340 28.738 0.030 0.000 1.025 361 Q HN 0.526 nan 8.270 nan 0.000 0.511 362 G N 0.675 109.511 108.800 0.060 0.000 2.212 362 G HA2 -0.215 3.563 3.960 -0.303 0.000 0.255 362 G HA3 -0.215 3.563 3.960 -0.303 0.000 0.255 362 G C -0.260 174.678 174.900 0.064 0.000 1.062 362 G CA 0.001 45.132 45.100 0.052 0.000 0.815 362 G HN 0.183 nan 8.290 nan 0.000 0.497 363 V N 0.428 120.403 119.914 0.102 0.000 2.398 363 V HA 0.474 4.412 4.120 -0.303 0.000 0.286 363 V C 0.524 176.646 176.094 0.047 0.000 1.026 363 V CA -0.818 61.541 62.300 0.099 0.000 0.868 363 V CB 1.666 33.613 31.823 0.207 0.000 0.982 363 V HN 0.509 nan 8.190 nan 0.000 0.443 364 N N 4.332 123.031 118.700 -0.002 0.000 2.520 364 N HA 0.318 4.876 4.740 -0.303 0.000 0.273 364 N C -0.647 174.796 175.510 -0.112 0.000 1.155 364 N CA -0.141 52.887 53.050 -0.037 0.000 0.967 364 N CB 0.668 39.139 38.487 -0.027 0.000 1.092 364 N HN 0.624 nan 8.380 nan 0.000 0.457 365 I N 3.158 123.645 120.570 -0.139 0.000 2.304 365 I HA 0.235 4.223 4.170 -0.303 0.000 0.291 365 I C 1.002 177.046 176.117 -0.123 0.000 1.018 365 I CA -0.486 60.687 61.300 -0.212 0.000 1.260 365 I CB 1.373 39.236 38.000 -0.229 0.000 1.390 365 I HN 0.728 nan 8.210 nan 0.000 0.475 366 A N 5.494 128.249 122.820 -0.109 0.000 1.975 366 A HA 0.555 4.693 4.320 -0.303 0.000 0.215 366 A C 0.980 178.533 177.584 -0.051 0.000 1.170 366 A CA 1.040 53.038 52.037 -0.065 0.000 0.656 366 A CB 0.115 19.090 19.000 -0.041 0.000 0.821 366 A HN 0.775 nan 8.150 nan 0.000 0.449 367 A N -1.447 121.343 122.820 -0.049 0.000 2.597 367 A HA 0.633 4.771 4.320 -0.303 0.000 0.292 367 A C -1.078 176.493 177.584 -0.021 0.000 1.057 367 A CA 0.010 52.036 52.037 -0.018 0.000 0.674 367 A CB 0.801 19.821 19.000 0.034 0.000 1.278 367 A HN 0.641 nan 8.150 nan 0.000 0.416 368 Q N 0.633 120.439 119.800 0.011 0.000 2.378 368 Q HA 0.509 4.667 4.340 -0.303 0.000 0.262 368 Q C -2.624 173.442 176.000 0.110 0.000 0.978 368 Q CA -0.604 55.220 55.803 0.035 0.000 0.918 368 Q CB 1.781 30.518 28.738 -0.002 0.000 1.415 368 Q HN 1.087 nan 8.270 nan 0.000 0.409 369 Y N 4.069 124.355 120.300 -0.022 0.000 2.327 369 Y HA 0.564 4.935 4.550 -0.299 0.000 0.325 369 Y C -2.067 173.819 175.900 -0.024 0.000 0.999 369 Y CA -1.238 56.858 58.100 -0.006 0.000 1.195 369 Y CB 1.538 40.004 38.460 0.010 0.000 1.132 369 Y HN 0.714 nan 8.280 nan 0.000 0.455 370 L N 5.820 127.250 121.223 0.345 0.000 2.341 370 L HA 0.721 4.879 4.340 -0.303 0.000 0.278 370 L C -1.280 175.739 176.870 0.248 0.000 1.005 370 L CA -0.251 54.709 54.840 0.199 0.000 0.818 370 L CB 1.780 43.941 42.059 0.170 0.000 1.259 370 L HN 0.683 nan 8.230 nan 0.000 0.418 371 Q N 2.118 122.005 119.800 0.144 0.000 2.421 371 Q HA 0.797 4.955 4.340 -0.303 0.000 0.280 371 Q C -1.340 174.709 176.000 0.082 0.000 1.085 371 Q CA -0.343 55.543 55.803 0.138 0.000 0.807 371 Q CB 2.361 31.170 28.738 0.117 0.000 1.405 371 Q HN 0.819 nan 8.270 nan 0.000 0.419 372 T N -1.236 113.355 114.554 0.061 0.000 2.906 372 T HA 0.871 5.039 4.350 -0.303 0.000 0.295 372 T C -0.888 173.809 174.700 -0.004 0.000 1.061 372 T CA -0.795 61.316 62.100 0.018 0.000 1.000 372 T CB 1.660 70.555 68.868 0.045 0.000 1.103 372 T HN 0.346 nan 8.240 nan 0.000 0.486 373 S N 0.754 116.427 115.700 -0.046 0.000 2.545 373 S HA 0.636 4.924 4.470 -0.303 0.000 0.259 373 S C 0.208 174.766 174.600 -0.071 0.000 1.092 373 S CA 0.505 58.674 58.200 -0.053 0.000 1.054 373 S CB 0.052 63.209 63.200 -0.073 0.000 1.146 373 S HN 2.158 nan 8.310 nan 0.000 0.447 374 A N 3.810 126.605 122.820 -0.041 0.000 5.691 374 A HA -0.193 3.945 4.320 -0.303 0.000 0.271 374 A C 0.171 177.733 177.584 -0.037 0.000 2.133 374 A CA 0.924 52.937 52.037 -0.040 0.000 0.713 374 A CB -1.443 17.524 19.000 -0.055 0.000 1.115 374 A HN 0.745 nan 8.150 nan 0.000 0.356 378 Y N 1.266 121.357 120.300 -0.348 0.000 2.361 378 Y HA 0.697 5.065 4.550 -0.304 0.000 0.328 378 Y C -1.436 174.482 175.900 0.031 0.000 1.044 378 Y CA -1.319 56.682 58.100 -0.165 0.000 1.085 378 Y CB 2.039 40.456 38.460 -0.072 0.000 1.194 378 Y HN 0.803 nan 8.280 nan 0.000 0.438 379 V N 7.226 126.991 119.914 -0.248 0.000 2.709 379 V HA 0.768 4.706 4.120 -0.303 0.000 0.308 379 V C -1.725 174.157 176.094 -0.354 0.000 1.062 379 V CA -0.605 61.567 62.300 -0.212 0.000 0.901 379 V CB 2.003 33.885 31.823 0.098 0.000 1.003 379 V HN 0.586 nan 8.190 nan 0.000 0.425 380 V N 7.718 127.447 119.914 -0.308 0.000 2.435 380 V HA 0.592 4.530 4.120 -0.303 0.000 0.290 380 V C -0.214 175.842 176.094 -0.063 0.000 1.030 380 V CA -0.442 61.747 62.300 -0.185 0.000 0.881 380 V CB 1.644 33.369 31.823 -0.163 0.000 0.983 380 V HN 0.715 nan 8.190 nan 0.000 0.445 381 I N 2.938 123.470 120.570 -0.064 0.000 2.466 381 I HA 0.492 4.480 4.170 -0.303 0.000 0.289 381 I C -1.227 174.808 176.117 -0.137 0.000 1.026 381 I CA -0.658 60.586 61.300 -0.092 0.000 1.078 381 I CB 2.209 40.142 38.000 -0.112 0.000 1.249 381 I HN 0.408 nan 8.210 nan 0.000 0.429 382 D N 7.036 127.362 120.400 -0.124 0.000 2.280 382 D HA 0.582 5.040 4.640 -0.303 0.000 0.236 382 D C -0.308 175.892 176.300 -0.168 0.000 1.082 382 D CA -0.017 53.918 54.000 -0.107 0.000 0.834 382 D CB 1.778 42.573 40.800 -0.009 0.000 1.100 382 D HN 0.524 nan 8.370 nan 0.000 0.486 383 I N -1.849 118.616 120.570 -0.176 0.000 3.067 383 I HA 0.575 4.563 4.170 -0.303 0.000 0.312 383 I C -0.647 175.428 176.117 -0.070 0.000 1.073 383 I CA -0.943 60.245 61.300 -0.187 0.000 1.016 383 I CB 2.353 40.178 38.000 -0.291 0.000 1.227 383 I HN -0.041 nan 8.210 nan 0.000 0.456 384 E N 2.956 123.127 120.200 -0.049 0.000 2.256 384 E HA 0.703 4.871 4.350 -0.303 0.000 0.243 384 E C -0.900 175.708 176.600 0.014 0.000 0.925 384 E CA -0.513 55.885 56.400 -0.004 0.000 0.748 384 E CB 1.553 31.250 29.700 -0.005 0.000 1.206 384 E HN 0.777 nan 8.360 nan 0.000 0.428 385 A N 2.594 125.431 122.820 0.029 0.000 2.610 385 A HA 0.468 4.606 4.320 -0.303 0.000 0.291 385 A C -1.326 176.286 177.584 0.047 0.000 1.086 385 A CA -1.050 51.014 52.037 0.044 0.000 0.677 385 A CB 1.237 20.275 19.000 0.065 0.000 1.278 385 A HN 0.497 nan 8.150 nan 0.000 0.414 386 D N -0.094 120.334 120.400 0.046 0.000 2.478 386 D HA 0.271 4.729 4.640 -0.303 0.000 0.269 386 D C 0.786 177.116 176.300 0.050 0.000 1.232 386 D CA -0.308 53.719 54.000 0.045 0.000 1.059 386 D CB 0.245 41.067 40.800 0.037 0.000 1.104 386 D HN 0.339 nan 8.370 nan 0.000 0.566 387 E N 0.124 120.352 120.200 0.046 0.000 2.063 387 E HA -0.237 3.931 4.350 -0.303 0.000 0.221 387 E C 1.486 178.113 176.600 0.044 0.000 1.052 387 E CA 2.113 58.541 56.400 0.046 0.000 0.891 387 E CB -0.648 29.075 29.700 0.039 0.000 0.792 387 E HN 0.567 nan 8.360 nan 0.000 0.482 388 D N -0.162 120.261 120.400 0.038 0.000 2.123 388 D HA -0.124 4.334 4.640 -0.303 0.000 0.196 388 D C 2.145 178.467 176.300 0.037 0.000 0.992 388 D CA 0.996 55.016 54.000 0.033 0.000 0.833 388 D CB -0.441 40.375 40.800 0.027 0.000 0.954 388 D HN 0.051 nan 8.370 nan 0.000 0.455 389 V N 0.938 120.878 119.914 0.043 0.000 2.358 389 V HA -0.202 3.736 4.120 -0.303 0.000 0.246 389 V C 2.436 178.571 176.094 0.069 0.000 1.047 389 V CA 1.771 64.103 62.300 0.052 0.000 1.035 389 V CB -0.811 31.048 31.823 0.059 0.000 0.658 389 V HN 0.268 nan 8.190 nan 0.000 0.452 390 A N -0.429 122.437 122.820 0.078 0.000 1.898 390 A HA -0.179 3.959 4.320 -0.303 0.000 0.216 390 A C 2.187 179.817 177.584 0.076 0.000 1.181 390 A CA 1.522 53.618 52.037 0.097 0.000 0.620 390 A CB -0.373 18.675 19.000 0.080 0.000 0.819 390 A HN 0.551 nan 8.150 nan 0.000 0.442 391 E N -0.109 120.125 120.200 0.056 0.000 2.077 391 E HA -0.210 3.958 4.350 -0.303 0.000 0.193 391 E C 1.968 178.588 176.600 0.032 0.000 0.989 391 E CA 1.498 57.925 56.400 0.045 0.000 0.800 391 E CB -0.237 29.486 29.700 0.039 0.000 0.746 391 E HN 0.533 nan 8.360 nan 0.000 0.452 392 K N 1.010 121.424 120.400 0.024 0.000 2.057 392 K HA -0.034 4.104 4.320 -0.303 0.000 0.206 392 K C 2.001 178.590 176.600 -0.020 0.000 1.050 392 K CA 1.210 57.499 56.287 0.004 0.000 0.935 392 K CB -0.389 32.113 32.500 0.003 0.000 0.715 392 K HN 0.095 nan 8.250 nan 0.000 0.439 393 A N 0.585 123.394 122.820 -0.017 0.000 1.908 393 A HA -0.177 3.961 4.320 -0.303 0.000 0.218 393 A C 2.089 179.634 177.584 -0.065 0.000 1.181 393 A CA 1.771 53.754 52.037 -0.091 0.000 0.627 393 A CB -0.731 18.261 19.000 -0.014 0.000 0.818 393 A HN 0.357 nan 8.150 nan 0.000 0.445 394 L N -0.802 120.431 121.223 0.017 0.000 2.093 394 L HA -0.154 4.004 4.340 -0.303 0.000 0.208 394 L C 2.295 179.183 176.870 0.030 0.000 1.085 394 L CA 2.055 56.922 54.840 0.045 0.000 0.755 394 L CB -0.521 41.578 42.059 0.067 0.000 0.904 394 L HN 0.327 nan 8.230 nan 0.000 0.435 395 Q N 0.600 120.408 119.800 0.014 0.000 2.167 395 Q HA 0.068 4.226 4.340 -0.303 0.000 0.202 395 Q C 1.297 177.294 176.000 -0.005 0.000 0.970 395 Q CA 0.964 56.774 55.803 0.012 0.000 0.855 395 Q CB -0.848 27.895 28.738 0.009 0.000 0.911 395 Q HN 0.634 nan 8.270 nan 0.000 0.438 399 A N 1.215 124.071 122.820 0.059 0.000 2.238 399 A HA 0.291 4.429 4.320 -0.303 0.000 0.210 399 A C 0.791 178.394 177.584 0.031 0.000 1.179 399 A CA -0.074 51.982 52.037 0.032 0.000 0.827 399 A CB -0.189 18.815 19.000 0.006 0.000 0.856 399 A HN 0.131 nan 8.150 nan 0.000 0.488 400 I N 1.766 122.366 120.570 0.049 0.000 2.598 400 I HA 0.074 4.062 4.170 -0.303 0.000 0.284 400 I C -2.195 173.958 176.117 0.061 0.000 1.140 400 I CA -1.635 59.683 61.300 0.030 0.000 1.420 400 I CB 0.651 38.651 38.000 -0.001 0.000 1.387 400 I HN 0.040 nan 8.210 nan 0.000 0.553 401 P HA -0.047 nan 4.420 nan 0.000 0.260 401 P C 0.767 178.096 177.300 0.049 0.000 1.172 401 P CA 0.918 64.036 63.100 0.030 0.000 0.760 401 P CB 0.416 32.122 31.700 0.010 0.000 0.773 402 G N 1.736 110.570 108.800 0.057 0.000 2.175 402 G HA2 -0.228 3.550 3.960 -0.303 0.000 0.244 402 G HA3 -0.228 3.550 3.960 -0.303 0.000 0.244 402 G C 0.371 175.339 174.900 0.114 0.000 0.982 402 G CA -0.029 45.117 45.100 0.077 0.000 0.641 402 G HN 0.577 nan 8.290 nan 0.000 0.527 403 T N 0.796 115.422 114.554 0.120 0.000 2.902 403 T HA 0.428 4.596 4.350 -0.303 0.000 0.301 403 T C 1.857 176.555 174.700 -0.003 0.000 1.012 403 T CA 0.684 62.821 62.100 0.062 0.000 1.151 403 T CB 1.126 70.070 68.868 0.127 0.000 0.946 403 T HN 0.263 nan 8.240 nan 0.000 0.542 404 I N 1.784 122.318 120.570 -0.059 0.000 2.729 404 I HA 0.257 4.245 4.170 -0.303 0.000 0.256 404 I C 1.303 177.393 176.117 -0.045 0.000 1.115 404 I CA 0.390 61.665 61.300 -0.042 0.000 1.446 404 I CB 0.290 38.263 38.000 -0.045 0.000 1.176 404 I HN 0.388 nan 8.210 nan 0.000 0.446 405 R N 0.457 120.908 120.500 -0.082 0.000 2.629 405 R HA 0.713 4.871 4.340 -0.303 0.000 0.266 405 R C -2.088 174.190 176.300 -0.037 0.000 1.051 405 R CA -0.502 55.582 56.100 -0.026 0.000 0.895 405 R CB 2.214 32.530 30.300 0.027 0.000 1.246 405 R HN 0.079 nan 8.270 nan 0.000 0.459 406 A N 3.322 126.165 122.820 0.038 0.000 2.574 406 A HA 0.791 4.929 4.320 -0.303 0.000 0.297 406 A C -1.461 176.187 177.584 0.106 0.000 1.062 406 A CA -0.853 51.248 52.037 0.107 0.000 0.686 406 A CB 1.877 20.994 19.000 0.195 0.000 1.285 406 A HN 0.645 nan 8.150 nan 0.000 0.403 407 R N 0.410 120.979 120.500 0.115 0.000 2.707 407 R HA 0.488 4.646 4.340 -0.303 0.000 0.272 407 R C -1.965 174.377 176.300 0.071 0.000 1.011 407 R CA -0.855 55.297 56.100 0.086 0.000 0.893 407 R CB 1.927 32.269 30.300 0.070 0.000 1.233 407 R HN 0.626 nan 8.270 nan 0.000 0.464 408 L N 3.085 124.342 121.223 0.057 0.000 2.255 408 L HA 0.301 4.459 4.340 -0.303 0.000 0.289 408 L C 0.509 177.392 176.870 0.022 0.000 1.046 408 L CA 0.132 54.990 54.840 0.030 0.000 0.816 408 L CB 0.699 42.786 42.059 0.047 0.000 1.197 408 L HN 0.713 nan 8.230 nan 0.000 0.427 409 L N 5.519 126.719 121.223 -0.039 0.000 2.168 409 L HA 0.129 4.286 4.340 -0.303 0.000 0.203 409 L C -0.210 176.737 176.870 0.128 0.000 1.078 409 L CA 0.377 55.222 54.840 0.009 0.000 0.780 409 L CB -0.291 41.733 42.059 -0.059 0.000 0.939 409 L HN 0.739 nan 8.230 nan 0.000 0.451 410 Y N 0.000 120.326 120.300 0.043 0.000 2.660 410 Y HA 0.000 4.365 4.550 -0.309 0.000 0.201 410 Y CA 0.000 58.120 58.100 0.034 0.000 1.940 410 Y CB 0.000 38.475 38.460 0.025 0.000 1.050 410 Y HN 0.000 nan 8.280 nan 0.000 0.758