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 2pvz_1_B DATA FIRST_RESID 5 DATA SEQUENCE LFPPQIKVAA TYMRGGTSKG VFFRLQDLPE AAQVPGPARD ALLLRVIGSP DATA SEQUENCE DPYAKQIDGM GGATSSTSKT VILSHSSKAN HDVDYLFGQV SIDKPFVDWS DATA SEQUENCE GNXGNLTAAV GAFAISNGLI DAARIPRNGV CTVRIWQANI GKTIIAHVPI DATA SEQUENCE TDGAVQETGD FELDGVTFPA AEVQIEFMNP AADXXXXXXC MFPTGNLVDV DATA SEQUENCE LEVPGIGRFN ATMINAGIPT IFINAEDLGY TGTELQDDIN SDNAALAKFE DATA SEQUENCE TIRAHGALRM GLIKHIDEAA SRQHTPKIAF VAPPKSYASS SGKTVAAEDV DATA SEQUENCE DLLVRALSMG KLHHAMMGTA AVAIGTAAAI PGTLVNLAAG GGEKEAVRFG DATA SEQUENCE HPSGTLRVGA QAVQENGEWT VIKAIMSRSA RVLMEGFVRV PKP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.536 176.870 -0.557 0.000 1.165 5 L CA 0.000 54.680 54.840 -0.266 0.000 0.813 5 L CB 0.000 41.963 42.059 -0.160 0.000 0.961 6 F N 5.508 125.459 119.950 0.001 0.000 2.646 6 F HA 0.540 5.054 4.527 -0.023 0.000 0.364 6 F C -1.799 174.001 175.800 0.001 0.000 1.137 6 F CA -1.262 56.739 58.000 0.002 0.000 1.085 6 F CB 1.022 40.023 39.000 0.003 0.000 1.331 6 F HN 0.333 nan 8.300 nan 0.000 0.472 7 P HA 0.235 nan 4.420 nan 0.000 0.272 7 P C -2.467 174.881 177.300 0.079 0.000 1.230 7 P CA -0.963 62.177 63.100 0.068 0.000 0.788 7 P CB 0.024 31.742 31.700 0.030 0.000 0.949 8 P HA 0.078 nan 4.420 nan 0.000 0.270 8 P C -0.125 177.197 177.300 0.038 0.000 1.223 8 P CA -0.057 63.067 63.100 0.040 0.000 0.785 8 P CB 0.520 32.233 31.700 0.021 0.000 0.923 9 Q N 0.469 120.290 119.800 0.035 0.000 2.428 9 Q HA 0.124 4.450 4.340 -0.022 0.000 0.276 9 Q C 0.637 176.654 176.000 0.029 0.000 1.059 9 Q CA 0.003 55.827 55.803 0.036 0.000 0.923 9 Q CB 0.144 28.904 28.738 0.035 0.000 1.283 9 Q HN 0.458 nan 8.270 nan 0.000 0.447 10 I N -1.691 118.901 120.570 0.037 0.000 2.886 10 I HA 0.350 4.506 4.170 -0.022 0.000 0.299 10 I C -0.495 175.656 176.117 0.057 0.000 1.044 10 I CA -0.649 60.673 61.300 0.037 0.000 1.310 10 I CB 0.699 38.725 38.000 0.043 0.000 1.441 10 I HN 0.293 nan 8.210 nan 0.000 0.578 11 K N 3.584 124.018 120.400 0.056 0.000 2.292 11 K HA 0.679 4.986 4.320 -0.022 0.000 0.257 11 K C -1.484 175.275 176.600 0.266 0.000 0.940 11 K CA -0.768 55.590 56.287 0.118 0.000 0.811 11 K CB 2.490 34.934 32.500 -0.094 0.000 1.120 11 K HN 0.477 nan 8.250 nan 0.000 0.428 12 V N 2.150 122.301 119.914 0.394 0.000 2.483 12 V HA 0.378 4.484 4.120 -0.022 0.000 0.297 12 V C -0.123 176.232 176.094 0.435 0.000 1.027 12 V CA -1.237 61.309 62.300 0.411 0.000 0.855 12 V CB 1.539 33.559 31.823 0.329 0.000 0.995 12 V HN 0.940 nan 8.190 nan 0.000 0.424 13 A N 3.854 126.855 122.820 0.301 0.000 2.548 13 A HA 0.686 4.993 4.320 -0.022 0.000 0.247 13 A C 0.469 178.068 177.584 0.024 0.000 1.067 13 A CA 0.822 52.750 52.037 -0.181 0.000 0.757 13 A CB -0.043 18.851 19.000 -0.177 0.000 0.996 13 A HN 1.777 nan 8.150 nan 0.000 0.504 14 A N 2.315 125.059 122.820 -0.127 0.000 2.612 14 A HA 0.807 5.114 4.320 -0.022 0.000 0.293 14 A C -0.395 177.143 177.584 -0.077 0.000 1.075 14 A CA -0.431 51.505 52.037 -0.169 0.000 0.680 14 A CB 1.135 19.918 19.000 -0.362 0.000 1.279 14 A HN 0.985 nan 8.150 nan 0.000 0.411 15 T N 1.036 115.593 114.554 0.004 0.000 2.848 15 T HA 0.507 4.844 4.350 -0.022 0.000 0.285 15 T C -1.578 173.214 174.700 0.154 0.000 0.995 15 T CA -0.103 62.061 62.100 0.106 0.000 0.970 15 T CB 0.944 69.956 68.868 0.241 0.000 0.976 15 T HN 0.554 nan 8.240 nan 0.000 0.441 16 Y N 4.368 124.670 120.300 0.003 0.000 2.367 16 Y HA 0.674 5.212 4.550 -0.021 0.000 0.342 16 Y C -0.522 175.396 175.900 0.029 0.000 0.979 16 Y CA -1.316 56.810 58.100 0.043 0.000 1.161 16 Y CB 0.504 38.977 38.460 0.021 0.000 1.155 16 Y HN 0.571 nan 8.280 nan 0.000 0.503 17 M N 6.007 125.490 119.600 -0.196 0.000 2.572 17 M HA 0.465 4.932 4.480 -0.022 0.000 0.299 17 M C -0.766 175.382 176.300 -0.254 0.000 1.205 17 M CA -0.985 54.153 55.300 -0.270 0.000 0.876 17 M CB 2.762 35.089 32.600 -0.455 0.000 1.728 17 M HN 0.494 nan 8.290 nan 0.000 0.458 18 R N 0.634 121.016 120.500 -0.197 0.000 2.297 18 R HA 0.654 4.981 4.340 -0.022 0.000 0.308 18 R C -0.699 175.577 176.300 -0.039 0.000 1.029 18 R CA -0.164 55.879 56.100 -0.096 0.000 0.929 18 R CB 1.068 31.333 30.300 -0.059 0.000 1.046 18 R HN 0.914 nan 8.270 nan 0.000 0.461 19 G N 2.079 110.895 108.800 0.027 0.000 2.702 19 G HA2 0.497 4.443 3.960 -0.022 0.000 0.295 19 G HA3 0.497 4.443 3.960 -0.022 0.000 0.295 19 G C 0.140 175.078 174.900 0.063 0.000 1.446 19 G CA -0.047 45.079 45.100 0.043 0.000 0.983 19 G HN 0.962 nan 8.290 nan 0.000 0.520 20 G N 2.146 110.987 108.800 0.067 0.000 2.611 20 G HA2 -0.207 3.740 3.960 -0.022 0.000 0.301 20 G HA3 -0.207 3.740 3.960 -0.022 0.000 0.301 20 G C 1.284 176.235 174.900 0.086 0.000 1.233 20 G CA 1.436 46.585 45.100 0.082 0.000 0.993 20 G HN 1.938 nan 8.290 nan 0.000 0.553 21 T N -1.910 112.701 114.554 0.096 0.000 3.273 21 T HA 0.632 4.969 4.350 -0.022 0.000 0.254 21 T C 0.469 175.293 174.700 0.207 0.000 1.002 21 T CA 0.904 63.096 62.100 0.152 0.000 0.913 21 T CB 0.122 69.062 68.868 0.120 0.000 1.056 21 T HN 0.795 nan 8.240 nan 0.000 0.576 22 S N 0.682 116.465 115.700 0.137 0.000 2.599 22 S HA 0.615 5.072 4.470 -0.022 0.000 0.294 22 S C -0.634 174.010 174.600 0.074 0.000 1.094 22 S CA -1.012 57.266 58.200 0.130 0.000 0.931 22 S CB 2.026 65.299 63.200 0.121 0.000 1.093 22 S HN 0.318 nan 8.310 nan 0.000 0.488 23 K N 0.697 121.135 120.400 0.063 0.000 2.316 23 K HA 0.720 5.027 4.320 -0.022 0.000 0.251 23 K C -0.369 176.284 176.600 0.088 0.000 0.934 23 K CA -0.782 55.495 56.287 -0.016 0.000 0.802 23 K CB 2.128 34.575 32.500 -0.088 0.000 1.171 23 K HN 0.750 nan 8.250 nan 0.000 0.426 24 G N 0.506 109.374 108.800 0.114 0.000 2.690 24 G HA2 0.459 4.406 3.960 -0.022 0.000 0.293 24 G HA3 0.459 4.406 3.960 -0.022 0.000 0.293 24 G C -1.395 173.681 174.900 0.295 0.000 1.399 24 G CA -0.530 44.673 45.100 0.173 0.000 0.890 24 G HN 0.282 nan 8.290 nan 0.000 0.485 25 V N 1.092 121.101 119.914 0.159 0.000 2.383 25 V HA 0.461 4.568 4.120 -0.022 0.000 0.275 25 V C -0.705 175.219 176.094 -0.283 0.000 1.036 25 V CA -0.343 61.992 62.300 0.059 0.000 0.889 25 V CB 0.392 32.211 31.823 -0.008 0.000 0.985 25 V HN 0.505 nan 8.190 nan 0.000 0.459 26 F N 4.761 124.426 119.950 -0.475 0.000 2.443 26 F HA 0.707 5.226 4.527 -0.013 0.000 0.335 26 F C -0.209 175.095 175.800 -0.826 0.000 1.104 26 F CA -0.436 57.180 58.000 -0.640 0.000 1.013 26 F CB 1.499 39.973 39.000 -0.876 0.000 1.136 26 F HN 0.316 nan 8.300 nan 0.000 0.470 27 F N 1.498 121.355 119.950 -0.155 0.000 2.551 27 F HA 0.529 5.044 4.527 -0.020 0.000 0.316 27 F C 0.040 175.895 175.800 0.093 0.000 1.089 27 F CA -1.184 56.837 58.000 0.035 0.000 0.915 27 F CB 1.567 40.596 39.000 0.049 0.000 1.186 27 F HN 0.231 nan 8.300 nan 0.000 0.456 28 R N 2.233 123.018 120.500 0.475 0.000 2.438 28 R HA 0.172 4.499 4.340 -0.022 0.000 0.287 28 R C 1.136 177.589 176.300 0.254 0.000 1.077 28 R CA -0.467 55.851 56.100 0.364 0.000 1.034 28 R CB 0.811 31.286 30.300 0.291 0.000 0.993 28 R HN 0.715 nan 8.270 nan 0.000 0.459 29 L N 4.252 125.583 121.223 0.180 0.000 2.021 29 L HA -0.314 4.013 4.340 -0.022 0.000 0.215 29 L C 2.361 179.293 176.870 0.105 0.000 1.074 29 L CA 2.065 56.975 54.840 0.116 0.000 0.760 29 L CB -0.472 41.642 42.059 0.091 0.000 0.889 29 L HN 0.718 nan 8.230 nan 0.000 0.433 30 Q N -2.218 117.653 119.800 0.119 0.000 2.364 30 Q HA -0.189 4.138 4.340 -0.022 0.000 0.207 30 Q C 1.034 177.103 176.000 0.115 0.000 0.970 30 Q CA 1.524 57.391 55.803 0.107 0.000 0.888 30 Q CB -0.431 28.376 28.738 0.114 0.000 0.951 30 Q HN 0.517 nan 8.270 nan 0.000 0.469 31 D N 0.824 121.313 120.400 0.148 0.000 2.333 31 D HA 0.133 4.760 4.640 -0.022 0.000 0.208 31 D C 0.487 176.879 176.300 0.153 0.000 0.984 31 D CA 0.218 54.321 54.000 0.172 0.000 0.873 31 D CB 0.221 41.157 40.800 0.226 0.000 0.935 31 D HN 0.251 nan 8.370 nan 0.000 0.521 32 L N 1.699 122.980 121.223 0.096 0.000 2.452 32 L HA 0.184 4.511 4.340 -0.022 0.000 0.267 32 L C -1.964 174.917 176.870 0.018 0.000 1.188 32 L CA -1.677 53.169 54.840 0.010 0.000 0.821 32 L CB 0.007 42.023 42.059 -0.073 0.000 1.102 32 L HN -0.268 nan 8.230 nan 0.000 0.470 33 P HA -0.067 nan 4.420 nan 0.000 0.266 33 P C 0.452 177.748 177.300 -0.006 0.000 1.193 33 P CA 0.113 63.217 63.100 0.006 0.000 0.770 33 P CB 0.530 32.227 31.700 -0.006 0.000 0.836 34 E N 2.577 122.778 120.200 0.003 0.000 2.086 34 E HA -0.308 4.028 4.350 -0.022 0.000 0.200 34 E C 1.797 178.387 176.600 -0.017 0.000 1.012 34 E CA 1.791 58.190 56.400 -0.002 0.000 0.812 34 E CB -0.394 29.308 29.700 0.002 0.000 0.743 34 E HN 0.512 nan 8.360 nan 0.000 0.453 35 A N 0.566 123.373 122.820 -0.021 0.000 2.024 35 A HA -0.084 4.223 4.320 -0.022 0.000 0.220 35 A C 2.164 179.719 177.584 -0.047 0.000 1.164 35 A CA 1.686 53.705 52.037 -0.030 0.000 0.643 35 A CB -0.426 18.558 19.000 -0.026 0.000 0.806 35 A HN 0.374 nan 8.150 nan 0.000 0.451 36 A N -1.196 121.591 122.820 -0.055 0.000 2.275 36 A HA 0.158 4.464 4.320 -0.022 0.000 0.212 36 A C 1.615 179.146 177.584 -0.088 0.000 1.201 36 A CA 0.379 52.366 52.037 -0.083 0.000 0.843 36 A CB -0.246 18.691 19.000 -0.105 0.000 0.873 36 A HN 0.612 nan 8.150 nan 0.000 0.492 37 Q N -0.044 119.719 119.800 -0.061 0.000 2.444 37 Q HA 0.109 4.436 4.340 -0.022 0.000 0.206 37 Q C 0.122 176.083 176.000 -0.065 0.000 0.948 37 Q CA 0.433 56.207 55.803 -0.048 0.000 0.946 37 Q CB 0.078 28.806 28.738 -0.016 0.000 1.027 37 Q HN 0.640 nan 8.270 nan 0.000 0.513 38 V N -3.358 116.502 119.914 -0.089 0.000 2.914 38 V HA 0.598 4.705 4.120 -0.022 0.000 0.314 38 V C -2.851 173.138 176.094 -0.176 0.000 1.084 38 V CA -3.263 58.968 62.300 -0.114 0.000 0.963 38 V CB 1.469 33.241 31.823 -0.085 0.000 1.025 38 V HN -0.180 nan 8.190 nan 0.000 0.432 39 P HA 0.567 nan 4.420 nan 0.000 0.267 39 P C 0.272 177.438 177.300 -0.224 0.000 1.200 39 P CA 1.065 63.958 63.100 -0.346 0.000 0.772 39 P CB 0.656 32.115 31.700 -0.401 0.000 0.855 40 G N 2.337 111.014 108.800 -0.205 0.000 2.356 40 G HA2 0.105 4.051 3.960 -0.022 0.000 0.300 40 G HA3 0.105 4.051 3.960 -0.022 0.000 0.300 40 G C -2.712 172.148 174.900 -0.065 0.000 1.331 40 G CA -0.769 44.265 45.100 -0.111 0.000 0.905 40 G HN 0.126 nan 8.290 nan 0.000 0.587 41 P HA 0.004 nan 4.420 nan 0.000 0.216 41 P C 2.150 179.440 177.300 -0.018 0.000 1.150 41 P CA 2.529 65.621 63.100 -0.013 0.000 0.837 41 P CB 0.089 31.786 31.700 -0.006 0.000 0.786 42 A N 0.101 122.903 122.820 -0.030 0.000 1.877 42 A HA -0.234 4.073 4.320 -0.022 0.000 0.216 42 A C 2.442 180.001 177.584 -0.042 0.000 1.186 42 A CA 1.847 53.865 52.037 -0.032 0.000 0.620 42 A CB -1.226 17.752 19.000 -0.036 0.000 0.822 42 A HN 0.050 nan 8.150 nan 0.000 0.443 43 R N -0.345 120.121 120.500 -0.057 0.000 2.083 43 R HA -0.192 4.135 4.340 -0.022 0.000 0.237 43 R C 1.513 177.810 176.300 -0.006 0.000 1.137 43 R CA 2.059 58.123 56.100 -0.061 0.000 0.951 43 R CB -0.459 29.780 30.300 -0.101 0.000 0.851 43 R HN 0.439 nan 8.270 nan 0.000 0.434 44 D N 0.375 120.793 120.400 0.031 0.000 2.123 44 D HA -0.143 4.484 4.640 -0.022 0.000 0.196 44 D C 1.779 178.077 176.300 -0.003 0.000 0.992 44 D CA 1.629 55.658 54.000 0.049 0.000 0.833 44 D CB -0.367 40.458 40.800 0.042 0.000 0.954 44 D HN 0.435 nan 8.370 nan 0.000 0.455 45 A N 0.662 123.478 122.820 -0.007 0.000 1.902 45 A HA -0.141 4.166 4.320 -0.022 0.000 0.217 45 A C 2.163 179.739 177.584 -0.013 0.000 1.181 45 A CA 1.145 53.177 52.037 -0.008 0.000 0.623 45 A CB -0.715 18.283 19.000 -0.003 0.000 0.818 45 A HN 0.263 nan 8.150 nan 0.000 0.443 46 L N -0.190 121.015 121.223 -0.029 0.000 1.994 46 L HA -0.107 4.219 4.340 -0.022 0.000 0.208 46 L C 2.267 179.113 176.870 -0.040 0.000 1.071 46 L CA 1.834 56.649 54.840 -0.043 0.000 0.745 46 L CB -0.507 41.498 42.059 -0.090 0.000 0.892 46 L HN 0.389 nan 8.230 nan 0.000 0.431 47 L N -1.238 119.952 121.223 -0.055 0.000 2.093 47 L HA -0.214 4.113 4.340 -0.022 0.000 0.208 47 L C 2.561 179.419 176.870 -0.020 0.000 1.085 47 L CA 1.138 55.958 54.840 -0.033 0.000 0.755 47 L CB -0.641 41.391 42.059 -0.044 0.000 0.904 47 L HN 0.310 nan 8.230 nan 0.000 0.435 48 L N -0.664 120.539 121.223 -0.033 0.000 1.990 48 L HA -0.231 4.096 4.340 -0.022 0.000 0.213 48 L C 2.970 179.840 176.870 -0.000 0.000 1.072 48 L CA 1.207 56.032 54.840 -0.025 0.000 0.755 48 L CB -0.501 41.545 42.059 -0.020 0.000 0.889 48 L HN 0.225 nan 8.230 nan 0.000 0.432 49 R N -0.398 120.108 120.500 0.009 0.000 2.092 49 R HA -0.080 4.246 4.340 -0.022 0.000 0.231 49 R C 2.202 178.522 176.300 0.034 0.000 1.119 49 R CA 0.979 57.093 56.100 0.022 0.000 0.970 49 R CB -0.954 29.361 30.300 0.025 0.000 0.864 49 R HN 0.246 nan 8.270 nan 0.000 0.440 50 V N 1.480 121.423 119.914 0.050 0.000 2.287 50 V HA -0.229 3.878 4.120 -0.022 0.000 0.248 50 V C 2.327 178.449 176.094 0.048 0.000 1.053 50 V CA 1.467 63.816 62.300 0.082 0.000 1.027 50 V CB -0.359 31.571 31.823 0.179 0.000 0.646 50 V HN 0.155 nan 8.190 nan 0.000 0.447 51 I N -0.095 120.496 120.570 0.035 0.000 2.617 51 I HA 0.077 4.233 4.170 -0.022 0.000 0.256 51 I C 1.823 177.944 176.117 0.008 0.000 1.167 51 I CA 1.622 62.931 61.300 0.015 0.000 1.469 51 I CB -1.029 36.971 38.000 0.001 0.000 1.098 51 I HN 0.574 nan 8.210 nan 0.000 0.436 52 G N 0.765 109.573 108.800 0.013 0.000 2.145 52 G HA2 -0.180 3.766 3.960 -0.022 0.000 0.176 52 G HA3 -0.180 3.766 3.960 -0.022 0.000 0.176 52 G C 0.195 175.109 174.900 0.024 0.000 1.013 52 G CA 0.157 45.269 45.100 0.020 0.000 0.689 52 G HN 0.328 nan 8.290 nan 0.000 0.506 53 S N 1.146 116.854 115.700 0.013 0.000 2.621 53 S HA 0.811 5.268 4.470 -0.022 0.000 0.302 53 S C -2.322 172.285 174.600 0.011 0.000 1.093 53 S CA -1.103 57.103 58.200 0.010 0.000 1.017 53 S CB 2.565 65.762 63.200 -0.005 0.000 1.077 53 S HN 0.284 nan 8.310 nan 0.000 0.517 54 P HA 0.278 nan 4.420 nan 0.000 0.275 54 P C -1.307 175.997 177.300 0.007 0.000 1.227 54 P CA -0.150 62.954 63.100 0.008 0.000 0.781 54 P CB 0.470 32.173 31.700 0.005 0.000 0.906 55 D N 3.328 123.732 120.400 0.007 0.000 2.469 55 D HA 0.228 4.855 4.640 -0.022 0.000 0.251 55 D C -1.609 174.670 176.300 -0.035 0.000 1.173 55 D CA -2.439 51.572 54.000 0.019 0.000 0.882 55 D CB 1.124 41.965 40.800 0.069 0.000 1.129 55 D HN 0.088 nan 8.370 nan 0.000 0.549 56 P HA -0.093 nan 4.420 nan 0.000 0.226 56 P C 0.727 177.868 177.300 -0.266 0.000 1.153 56 P CA 0.770 63.724 63.100 -0.243 0.000 0.777 56 P CB 0.062 31.546 31.700 -0.360 0.000 0.794 57 Y N 0.056 120.357 120.300 0.002 0.000 2.519 57 Y HA 0.345 4.882 4.550 -0.023 0.000 0.287 57 Y C 1.711 177.611 175.900 0.001 0.000 1.128 57 Y CA 0.461 58.562 58.100 0.001 0.000 1.282 57 Y CB -0.666 37.794 38.460 0.000 0.000 1.027 57 Y HN -0.095 nan 8.280 nan 0.000 0.551 58 A N 0.339 123.230 122.820 0.117 0.000 2.791 58 A HA -0.264 4.043 4.320 -0.022 0.000 0.292 58 A C 1.215 178.843 177.584 0.073 0.000 1.487 58 A CA 1.151 53.230 52.037 0.071 0.000 0.760 58 A CB -1.663 17.364 19.000 0.044 0.000 1.031 58 A HN 0.374 nan 8.150 nan 0.000 0.503 59 K N -1.070 119.384 120.400 0.091 0.000 2.464 59 K HA 0.185 4.492 4.320 -0.022 0.000 0.206 59 K C 0.801 177.425 176.600 0.040 0.000 1.186 59 K CA 0.653 56.974 56.287 0.056 0.000 0.990 59 K CB 0.256 32.783 32.500 0.046 0.000 1.003 59 K HN 0.778 nan 8.250 nan 0.000 0.562 60 Q N 0.632 120.463 119.800 0.052 0.000 2.434 60 Q HA -0.187 4.140 4.340 -0.022 0.000 0.299 60 Q C 0.606 176.616 176.000 0.018 0.000 1.286 60 Q CA 0.244 56.068 55.803 0.035 0.000 0.872 60 Q CB -1.809 26.944 28.738 0.024 0.000 1.193 60 Q HN 0.308 nan 8.270 nan 0.000 0.466 61 I N -0.563 120.017 120.570 0.015 0.000 3.251 61 I HA -0.094 4.063 4.170 -0.022 0.000 0.277 61 I C 1.298 177.411 176.117 -0.008 0.000 1.268 61 I CA 0.509 61.804 61.300 -0.008 0.000 1.449 61 I CB 0.197 38.179 38.000 -0.030 0.000 1.083 61 I HN 0.138 nan 8.210 nan 0.000 0.464 62 D N 1.038 121.443 120.400 0.008 0.000 2.738 62 D HA 0.311 4.938 4.640 -0.022 0.000 0.246 62 D C 0.225 176.530 176.300 0.008 0.000 1.270 62 D CA 0.190 54.195 54.000 0.009 0.000 0.833 62 D CB 0.103 40.918 40.800 0.025 0.000 1.040 62 D HN 0.291 nan 8.370 nan 0.000 0.487 63 G N -0.574 108.224 108.800 -0.004 0.000 2.489 63 G HA2 0.127 4.073 3.960 -0.022 0.000 0.305 63 G HA3 0.127 4.073 3.960 -0.022 0.000 0.305 63 G C 0.345 175.219 174.900 -0.044 0.000 1.311 63 G CA -0.434 44.658 45.100 -0.012 0.000 0.813 63 G HN -0.063 nan 8.290 nan 0.000 0.480 64 M N 0.765 120.325 119.600 -0.065 0.000 2.558 64 M HA 0.176 4.642 4.480 -0.022 0.000 0.255 64 M C 1.581 177.824 176.300 -0.095 0.000 1.113 64 M CA 0.214 55.418 55.300 -0.160 0.000 1.097 64 M CB -0.901 31.572 32.600 -0.211 0.000 1.426 64 M HN 0.590 nan 8.290 nan 0.000 0.488 65 G N -0.682 108.108 108.800 -0.017 0.000 2.636 65 G HA2 0.358 4.304 3.960 -0.022 0.000 0.246 65 G HA3 0.358 4.304 3.960 -0.022 0.000 0.246 65 G C 0.798 175.719 174.900 0.036 0.000 1.216 65 G CA -0.098 45.020 45.100 0.029 0.000 0.854 65 G HN 0.456 nan 8.290 nan 0.000 0.572 66 G N -1.087 107.747 108.800 0.057 0.000 3.453 66 G HA2 0.501 4.448 3.960 -0.022 0.000 0.263 66 G HA3 0.501 4.448 3.960 -0.022 0.000 0.263 66 G C 0.983 175.896 174.900 0.021 0.000 1.060 66 G CA 0.872 45.998 45.100 0.044 0.000 0.793 66 G HN 1.961 nan 8.290 nan 0.000 0.532 67 A N -0.485 122.349 122.820 0.022 0.000 2.860 67 A HA -0.080 4.227 4.320 -0.022 0.000 0.267 67 A C 0.887 178.477 177.584 0.008 0.000 1.421 67 A CA 1.570 53.617 52.037 0.017 0.000 0.831 67 A CB -2.434 16.578 19.000 0.020 0.000 1.041 67 A HN 1.795 nan 8.150 nan 0.000 0.623 68 T N -4.168 110.391 114.554 0.007 0.000 2.896 68 T HA 0.697 5.034 4.350 -0.022 0.000 0.297 68 T C 1.156 175.870 174.700 0.024 0.000 1.108 68 T CA 0.533 62.633 62.100 -0.001 0.000 1.004 68 T CB 1.397 70.240 68.868 -0.042 0.000 1.159 68 T HN 1.548 nan 8.240 nan 0.000 0.499 69 S N 1.162 116.886 115.700 0.041 0.000 2.383 69 S HA -0.129 4.328 4.470 -0.022 0.000 0.229 69 S C 1.935 176.605 174.600 0.117 0.000 1.030 69 S CA 1.501 59.749 58.200 0.080 0.000 1.002 69 S CB -1.145 62.127 63.200 0.119 0.000 0.829 69 S HN 0.666 nan 8.310 nan 0.000 0.467 70 S N 1.431 117.198 115.700 0.111 0.000 2.507 70 S HA 0.022 4.479 4.470 -0.022 0.000 0.235 70 S C 1.461 176.129 174.600 0.113 0.000 0.988 70 S CA 1.215 59.506 58.200 0.152 0.000 0.944 70 S CB -0.293 63.000 63.200 0.155 0.000 0.762 70 S HN 0.943 nan 8.310 nan 0.000 0.526 71 T N -2.436 112.167 114.554 0.081 0.000 3.288 71 T HA 0.347 4.683 4.350 -0.022 0.000 0.293 71 T C 0.126 174.885 174.700 0.099 0.000 1.008 71 T CA -0.400 61.759 62.100 0.098 0.000 0.929 71 T CB 0.458 69.372 68.868 0.076 0.000 1.152 71 T HN 0.018 nan 8.240 nan 0.000 0.517 72 S N 1.164 116.910 115.700 0.076 0.000 2.062 72 S HA 0.488 4.945 4.470 -0.022 0.000 0.163 72 S C -0.863 173.735 174.600 -0.003 0.000 1.612 72 S CA -0.633 57.586 58.200 0.032 0.000 1.251 72 S CB -0.251 62.951 63.200 0.004 0.000 1.174 72 S HN 0.463 nan 8.310 nan 0.000 0.428 73 K N 1.293 121.715 120.400 0.036 0.000 2.498 73 K HA 0.577 4.884 4.320 -0.022 0.000 0.254 73 K C -0.975 175.613 176.600 -0.021 0.000 0.933 73 K CA -0.856 55.446 56.287 0.026 0.000 0.806 73 K CB 2.134 34.788 32.500 0.257 0.000 1.301 73 K HN 0.429 nan 8.250 nan 0.000 0.432 74 T N -1.973 112.491 114.554 -0.151 0.000 2.900 74 T HA 0.680 5.016 4.350 -0.022 0.000 0.295 74 T C -0.783 173.855 174.700 -0.104 0.000 1.044 74 T CA -0.782 61.264 62.100 -0.091 0.000 0.995 74 T CB 1.508 70.366 68.868 -0.017 0.000 1.072 74 T HN 0.191 nan 8.240 nan 0.000 0.473 75 V N 2.637 122.475 119.914 -0.126 0.000 2.686 75 V HA 0.533 4.639 4.120 -0.022 0.000 0.306 75 V C -0.747 175.386 176.094 0.066 0.000 1.065 75 V CA -0.851 61.386 62.300 -0.106 0.000 0.894 75 V CB 1.746 33.144 31.823 -0.709 0.000 1.004 75 V HN 0.929 nan 8.190 nan 0.000 0.424 76 I N 5.643 126.336 120.570 0.205 0.000 2.389 76 I HA 0.526 4.683 4.170 -0.022 0.000 0.288 76 I C -0.717 175.515 176.117 0.191 0.000 0.999 76 I CA -0.370 61.052 61.300 0.202 0.000 1.129 76 I CB 1.603 39.706 38.000 0.171 0.000 1.288 76 I HN 0.320 nan 8.210 nan 0.000 0.444 77 L N 5.739 127.060 121.223 0.163 0.000 2.342 77 L HA 0.739 5.065 4.340 -0.022 0.000 0.271 77 L C -0.111 176.858 176.870 0.165 0.000 1.008 77 L CA -0.419 54.534 54.840 0.188 0.000 0.818 77 L CB 2.091 44.273 42.059 0.206 0.000 1.296 77 L HN 0.715 nan 8.230 nan 0.000 0.427 78 S N -1.164 114.614 115.700 0.130 0.000 2.625 78 S HA 0.482 4.938 4.470 -0.022 0.000 0.271 78 S C -0.850 173.775 174.600 0.041 0.000 1.161 78 S CA -1.065 57.177 58.200 0.069 0.000 0.820 78 S CB 1.432 64.697 63.200 0.110 0.000 1.137 78 S HN 0.514 nan 8.310 nan 0.000 0.470 79 H N 0.968 120.107 119.070 0.116 0.000 2.972 79 H HA 0.288 4.830 4.556 -0.023 0.000 0.343 79 H C 0.505 175.890 175.328 0.095 0.000 1.054 79 H CA 0.627 56.733 56.048 0.097 0.000 1.412 79 H CB 0.825 30.628 29.762 0.068 0.000 1.385 79 H HN 0.643 nan 8.280 nan 0.000 0.600 80 S N 0.699 116.531 115.700 0.219 0.000 2.585 80 S HA 0.139 4.596 4.470 -0.022 0.000 0.277 80 S C 0.855 175.504 174.600 0.082 0.000 1.241 80 S CA -0.616 57.671 58.200 0.145 0.000 1.041 80 S CB 0.726 64.025 63.200 0.165 0.000 0.987 80 S HN 0.607 nan 8.310 nan 0.000 0.512 81 S N 2.137 117.842 115.700 0.009 0.000 2.539 81 S HA 0.261 4.717 4.470 -0.022 0.000 0.221 81 S C 0.540 175.082 174.600 -0.098 0.000 0.987 81 S CA -0.253 57.928 58.200 -0.031 0.000 0.929 81 S CB 0.032 63.212 63.200 -0.034 0.000 0.832 81 S HN 0.861 nan 8.310 nan 0.000 0.492 82 K N 1.729 122.031 120.400 -0.163 0.000 2.276 82 K HA 0.776 5.082 4.320 -0.022 0.000 0.283 82 K C 0.140 176.731 176.600 -0.015 0.000 1.044 82 K CA -0.080 56.053 56.287 -0.257 0.000 0.944 82 K CB -0.091 31.983 32.500 -0.710 0.000 1.012 82 K HN 0.383 nan 8.250 nan 0.000 0.472 83 A N 3.008 125.815 122.820 -0.021 0.000 2.567 83 A HA 0.299 4.605 4.320 -0.022 0.000 0.240 83 A C 0.587 178.216 177.584 0.075 0.000 1.053 83 A CA 0.505 52.555 52.037 0.021 0.000 0.755 83 A CB -0.406 18.589 19.000 -0.008 0.000 0.978 83 A HN 1.191 nan 8.150 nan 0.000 0.507 84 N N 0.403 119.105 118.700 0.003 0.000 2.747 84 N HA -0.166 4.560 4.740 -0.022 0.000 0.249 84 N C -0.655 174.684 175.510 -0.284 0.000 1.107 84 N CA 1.754 54.742 53.050 -0.105 0.000 0.707 84 N CB -1.823 36.583 38.487 -0.134 0.000 1.054 84 N HN 0.915 nan 8.380 nan 0.000 0.555 85 H N -0.982 118.103 119.070 0.025 0.000 2.821 85 H HA 0.383 4.925 4.556 -0.023 0.000 0.373 85 H C 0.603 175.974 175.328 0.072 0.000 1.165 85 H CA -0.718 55.373 56.048 0.070 0.000 1.154 85 H CB 1.436 31.262 29.762 0.108 0.000 1.765 85 H HN -0.169 nan 8.280 nan 0.000 0.549 86 D N 0.623 121.148 120.400 0.209 0.000 2.431 86 D HA 0.073 4.700 4.640 -0.022 0.000 0.227 86 D C -0.235 176.171 176.300 0.176 0.000 1.030 86 D CA 0.661 54.753 54.000 0.154 0.000 0.897 86 D CB 1.399 42.259 40.800 0.100 0.000 1.058 86 D HN 0.110 nan 8.370 nan 0.000 0.500 87 V N 1.255 121.291 119.914 0.203 0.000 2.808 87 V HA 0.273 4.379 4.120 -0.022 0.000 0.308 87 V C -1.890 174.357 176.094 0.255 0.000 1.099 87 V CA -0.750 61.662 62.300 0.188 0.000 0.920 87 V CB 2.620 34.527 31.823 0.141 0.000 1.014 87 V HN -0.221 nan 8.190 nan 0.000 0.425 88 D N 4.535 125.084 120.400 0.248 0.000 2.225 88 D HA 0.370 4.997 4.640 -0.022 0.000 0.248 88 D C -1.242 175.236 176.300 0.297 0.000 1.096 88 D CA 0.384 54.564 54.000 0.300 0.000 0.863 88 D CB 1.357 42.318 40.800 0.268 0.000 1.156 88 D HN 0.533 nan 8.370 nan 0.000 0.450 89 Y N 3.443 123.810 120.300 0.110 0.000 2.326 89 Y HA 0.499 5.039 4.550 -0.017 0.000 0.331 89 Y C -1.945 174.005 175.900 0.083 0.000 0.962 89 Y CA -1.371 56.780 58.100 0.085 0.000 1.167 89 Y CB 0.529 39.026 38.460 0.063 0.000 1.148 89 Y HN 0.186 nan 8.280 nan 0.000 0.463 90 L N 8.344 129.712 121.223 0.242 0.000 2.333 90 L HA 0.517 4.843 4.340 -0.022 0.000 0.280 90 L C -1.660 175.385 176.870 0.292 0.000 1.004 90 L CA -0.742 54.183 54.840 0.142 0.000 0.820 90 L CB 1.104 43.245 42.059 0.137 0.000 1.247 90 L HN 0.579 nan 8.230 nan 0.000 0.416 91 F N 3.659 123.613 119.950 0.006 0.000 2.482 91 F HA 0.801 5.315 4.527 -0.022 0.000 0.331 91 F C 0.199 175.886 175.800 -0.190 0.000 1.115 91 F CA -0.808 57.170 58.000 -0.037 0.000 0.955 91 F CB 1.792 40.691 39.000 -0.168 0.000 1.136 91 F HN 0.481 nan 8.300 nan 0.000 0.452 92 G N 4.886 112.856 108.800 -1.383 0.000 2.502 92 G HA2 0.393 4.340 3.960 -0.022 0.000 0.311 92 G HA3 0.393 4.340 3.960 -0.022 0.000 0.311 92 G C -1.604 172.258 174.900 -1.730 0.000 1.270 92 G CA -0.629 43.306 45.100 -1.942 0.000 0.948 92 G HN 0.643 nan 8.290 nan 0.000 0.487 93 Q N 2.129 120.987 119.800 -1.570 0.000 2.323 93 Q HA 0.386 4.713 4.340 -0.022 0.000 0.257 93 Q C -0.327 175.284 176.000 -0.649 0.000 1.022 93 Q CA -0.214 55.016 55.803 -0.955 0.000 0.919 93 Q CB 1.206 29.395 28.738 -0.915 0.000 1.220 93 Q HN 0.277 nan 8.270 nan 0.000 0.427 94 V N 4.153 123.809 119.914 -0.431 0.000 2.385 94 V HA 0.235 4.342 4.120 -0.022 0.000 0.269 94 V C 0.280 176.282 176.094 -0.154 0.000 1.043 94 V CA -0.544 61.579 62.300 -0.295 0.000 0.906 94 V CB 1.130 32.826 31.823 -0.211 0.000 0.995 94 V HN 0.866 nan 8.190 nan 0.000 0.467 95 S N 4.265 119.911 115.700 -0.091 0.000 2.549 95 S HA 0.224 4.681 4.470 -0.022 0.000 0.286 95 S C 1.124 175.718 174.600 -0.011 0.000 1.314 95 S CA -0.291 57.904 58.200 -0.009 0.000 1.062 95 S CB 0.296 63.543 63.200 0.078 0.000 0.865 95 S HN 0.519 nan 8.310 nan 0.000 0.498 96 I N 2.622 123.191 120.570 -0.002 0.000 2.406 96 I HA -0.049 4.108 4.170 -0.022 0.000 0.249 96 I C 1.882 178.002 176.117 0.007 0.000 1.122 96 I CA 1.050 62.353 61.300 0.004 0.000 1.431 96 I CB -0.143 37.863 38.000 0.010 0.000 1.087 96 I HN 0.761 nan 8.210 nan 0.000 0.424 97 D N 0.186 120.589 120.400 0.005 0.000 2.392 97 D HA 0.041 4.668 4.640 -0.022 0.000 0.206 97 D C 0.569 176.867 176.300 -0.003 0.000 1.046 97 D CA 0.187 54.184 54.000 -0.005 0.000 0.865 97 D CB 0.307 41.101 40.800 -0.010 0.000 0.969 97 D HN 0.202 nan 8.370 nan 0.000 0.509 98 K N 1.106 121.515 120.400 0.015 0.000 2.267 98 K HA 0.393 4.700 4.320 -0.022 0.000 0.246 98 K C -2.611 174.029 176.600 0.067 0.000 0.954 98 K CA -2.056 54.250 56.287 0.031 0.000 0.824 98 K CB 2.402 34.916 32.500 0.023 0.000 1.167 98 K HN -0.185 nan 8.250 nan 0.000 0.431 99 P HA 0.073 nan 4.420 nan 0.000 0.237 99 P C -1.305 176.092 177.300 0.160 0.000 1.788 99 P CA 0.162 63.309 63.100 0.079 0.000 1.061 99 P CB -0.406 31.327 31.700 0.056 0.000 1.967 100 F N 2.013 121.932 119.950 -0.052 0.000 2.588 100 F HA 0.391 4.905 4.527 -0.022 0.000 0.314 100 F C -1.429 174.292 175.800 -0.133 0.000 1.134 100 F CA -1.007 56.955 58.000 -0.064 0.000 0.961 100 F CB 1.928 40.893 39.000 -0.059 0.000 1.239 100 F HN -0.241 nan 8.300 nan 0.000 0.448 101 V N 4.855 124.276 119.914 -0.822 0.000 2.448 101 V HA 0.309 4.416 4.120 -0.022 0.000 0.295 101 V C -0.802 174.500 176.094 -1.320 0.000 1.025 101 V CA -0.801 60.969 62.300 -0.884 0.000 0.859 101 V CB 1.544 32.941 31.823 -0.710 0.000 0.988 101 V HN 0.655 nan 8.190 nan 0.000 0.431 102 D N 3.463 123.267 120.400 -0.993 0.000 2.280 102 D HA 0.237 4.863 4.640 -0.022 0.000 0.243 102 D C -0.489 175.391 176.300 -0.701 0.000 1.129 102 D CA -0.271 53.370 54.000 -0.599 0.000 0.848 102 D CB 1.343 42.068 40.800 -0.126 0.000 1.107 102 D HN 0.617 nan 8.370 nan 0.000 0.471 103 W N 1.970 123.151 121.300 -0.198 0.000 3.102 103 W HA 0.071 4.717 4.660 -0.024 0.000 0.401 103 W C 1.987 178.492 176.519 -0.024 0.000 1.070 103 W CA -0.367 56.889 57.345 -0.149 0.000 1.921 103 W CB 0.287 29.649 29.460 -0.163 0.000 1.118 103 W HN 0.389 nan 8.180 nan 0.000 0.647 104 S N -0.868 114.962 115.700 0.217 0.000 2.562 104 S HA 0.363 4.820 4.470 -0.022 0.000 0.221 104 S C 0.864 175.547 174.600 0.138 0.000 0.975 104 S CA 0.398 58.705 58.200 0.179 0.000 0.918 104 S CB 0.142 63.442 63.200 0.167 0.000 0.772 104 S HN 0.033 nan 8.310 nan 0.000 0.531 105 G N 0.539 109.474 108.800 0.224 0.000 2.798 105 G HA2 0.545 4.492 3.960 -0.022 0.000 0.286 105 G HA3 0.545 4.492 3.960 -0.022 0.000 0.286 105 G C -1.260 173.776 174.900 0.228 0.000 1.389 105 G CA -0.866 44.328 45.100 0.158 0.000 0.894 105 G HN 0.208 nan 8.290 nan 0.000 0.488 109 N N 0.819 119.554 118.700 0.058 0.000 2.171 109 N HA 0.062 4.788 4.740 -0.022 0.000 0.184 109 N C 2.104 177.652 175.510 0.063 0.000 1.021 109 N CA 0.818 53.906 53.050 0.063 0.000 0.854 109 N CB -0.102 38.411 38.487 0.044 0.000 0.994 109 N HN 0.330 nan 8.380 nan 0.000 0.426 110 L N 1.297 122.545 121.223 0.041 0.000 2.551 110 L HA -0.033 4.294 4.340 -0.022 0.000 0.228 110 L C 2.207 179.085 176.870 0.013 0.000 1.153 110 L CA 0.643 55.533 54.840 0.085 0.000 0.851 110 L CB -0.754 41.364 42.059 0.098 0.000 0.959 110 L HN 0.260 nan 8.230 nan 0.000 0.451 111 T N -2.383 112.166 114.554 -0.008 0.000 2.759 111 T HA -0.234 4.102 4.350 -0.022 0.000 0.269 111 T C 1.991 176.623 174.700 -0.114 0.000 1.042 111 T CA 1.167 63.207 62.100 -0.100 0.000 1.140 111 T CB -0.289 68.535 68.868 -0.074 0.000 0.864 111 T HN 0.336 nan 8.240 nan 0.000 0.455 112 A N 1.878 124.664 122.820 -0.057 0.000 1.933 112 A HA 0.367 4.673 4.320 -0.022 0.000 0.218 112 A C 2.826 180.361 177.584 -0.081 0.000 1.175 112 A CA 1.813 53.813 52.037 -0.062 0.000 0.628 112 A CB -1.342 17.642 19.000 -0.026 0.000 0.814 112 A HN 0.787 nan 8.150 nan 0.000 0.444 113 A N -0.647 122.125 122.820 -0.079 0.000 1.969 113 A HA 0.077 4.384 4.320 -0.022 0.000 0.218 113 A C 2.190 179.660 177.584 -0.190 0.000 1.169 113 A CA 1.530 53.453 52.037 -0.189 0.000 0.635 113 A CB -0.770 18.087 19.000 -0.239 0.000 0.810 113 A HN 0.335 nan 8.150 nan 0.000 0.445 114 V N -0.023 119.848 119.914 -0.072 0.000 2.287 114 V HA -0.214 3.893 4.120 -0.022 0.000 0.248 114 V C 2.838 178.909 176.094 -0.037 0.000 1.053 114 V CA 2.087 64.338 62.300 -0.083 0.000 1.027 114 V CB -1.423 30.128 31.823 -0.452 0.000 0.646 114 V HN 0.597 nan 8.190 nan 0.000 0.447 115 G N -0.548 108.206 108.800 -0.077 0.000 2.446 115 G HA2 -0.238 3.709 3.960 -0.022 0.000 0.217 115 G HA3 -0.238 3.709 3.960 -0.022 0.000 0.217 115 G C 1.782 176.659 174.900 -0.037 0.000 1.168 115 G CA 1.154 46.221 45.100 -0.054 0.000 0.771 115 G HN 0.622 nan 8.290 nan 0.000 0.551 116 A N 0.283 123.068 122.820 -0.059 0.000 1.877 116 A HA 0.057 4.364 4.320 -0.022 0.000 0.216 116 A C 2.213 179.759 177.584 -0.065 0.000 1.186 116 A CA 1.617 53.611 52.037 -0.072 0.000 0.620 116 A CB -0.598 18.342 19.000 -0.100 0.000 0.822 116 A HN 0.414 nan 8.150 nan 0.000 0.443 117 F N 0.901 120.728 119.950 -0.204 0.000 2.134 117 F HA -0.092 4.425 4.527 -0.016 0.000 0.299 117 F C 2.536 178.279 175.800 -0.096 0.000 1.097 117 F CA 1.341 59.230 58.000 -0.186 0.000 1.264 117 F CB -0.296 38.566 39.000 -0.229 0.000 1.001 117 F HN 0.261 nan 8.300 nan 0.000 0.479 118 A N 0.773 123.676 122.820 0.138 0.000 1.883 118 A HA -0.181 4.126 4.320 -0.022 0.000 0.217 118 A C 2.229 179.778 177.584 -0.059 0.000 1.186 118 A CA 2.109 54.182 52.037 0.060 0.000 0.624 118 A CB -1.253 17.796 19.000 0.081 0.000 0.822 118 A HN 0.501 nan 8.150 nan 0.000 0.444 119 I N -0.130 120.404 120.570 -0.061 0.000 2.142 119 I HA -0.234 3.923 4.170 -0.022 0.000 0.240 119 I C 2.514 178.559 176.117 -0.120 0.000 1.078 119 I CA 1.651 62.908 61.300 -0.071 0.000 1.343 119 I CB -0.306 37.660 38.000 -0.058 0.000 1.046 119 I HN 0.204 nan 8.210 nan 0.000 0.405 120 S N 0.417 116.008 115.700 -0.181 0.000 2.474 120 S HA -0.037 4.419 4.470 -0.022 0.000 0.235 120 S C 1.146 175.575 174.600 -0.286 0.000 0.997 120 S CA 0.850 58.916 58.200 -0.223 0.000 0.949 120 S CB -0.234 62.815 63.200 -0.253 0.000 0.766 120 S HN 0.439 nan 8.310 nan 0.000 0.517 121 N N 0.140 118.630 118.700 -0.350 0.000 2.351 121 N HA 0.211 4.938 4.740 -0.022 0.000 0.254 121 N C 0.624 176.024 175.510 -0.183 0.000 1.241 121 N CA 0.422 53.255 53.050 -0.361 0.000 0.883 121 N CB 1.180 39.227 38.487 -0.733 0.000 1.202 121 N HN 0.394 nan 8.380 nan 0.000 0.512 122 G N 1.187 109.922 108.800 -0.110 0.000 2.176 122 G HA2 -0.250 3.696 3.960 -0.022 0.000 0.252 122 G HA3 -0.250 3.696 3.960 -0.022 0.000 0.252 122 G C 0.610 175.520 174.900 0.017 0.000 1.024 122 G CA 0.044 45.132 45.100 -0.020 0.000 0.755 122 G HN 0.392 nan 8.290 nan 0.000 0.507 123 L N -0.524 120.664 121.223 -0.058 0.000 2.640 123 L HA 0.366 4.693 4.340 -0.022 0.000 0.230 123 L C 0.466 177.357 176.870 0.036 0.000 1.123 123 L CA -0.088 54.668 54.840 -0.139 0.000 0.900 123 L CB 0.093 42.060 42.059 -0.154 0.000 1.146 123 L HN 0.155 nan 8.230 nan 0.000 0.484 124 I N -0.070 120.535 120.570 0.060 0.000 2.433 124 I HA 0.188 4.345 4.170 -0.022 0.000 0.292 124 I C -0.137 176.026 176.117 0.076 0.000 1.001 124 I CA -0.903 60.440 61.300 0.071 0.000 1.119 124 I CB 1.434 39.454 38.000 0.033 0.000 1.289 124 I HN -0.102 nan 8.210 nan 0.000 0.438 125 D N 4.815 125.263 120.400 0.080 0.000 2.793 125 D HA -0.056 4.571 4.640 -0.022 0.000 0.230 125 D C 1.222 177.541 176.300 0.033 0.000 1.139 125 D CA 0.519 54.551 54.000 0.052 0.000 0.838 125 D CB 1.040 41.865 40.800 0.041 0.000 1.149 125 D HN 0.690 nan 8.370 nan 0.000 0.526 126 A N 4.576 127.412 122.820 0.026 0.000 1.978 126 A HA -0.101 4.206 4.320 -0.022 0.000 0.220 126 A C 2.208 179.797 177.584 0.009 0.000 1.170 126 A CA 1.954 54.000 52.037 0.014 0.000 0.636 126 A CB -0.650 18.357 19.000 0.010 0.000 0.810 126 A HN 0.735 nan 8.150 nan 0.000 0.448 127 A N -0.454 122.372 122.820 0.010 0.000 2.070 127 A HA -0.140 4.167 4.320 -0.022 0.000 0.220 127 A C 2.125 179.713 177.584 0.007 0.000 1.159 127 A CA 1.359 53.400 52.037 0.006 0.000 0.656 127 A CB -0.385 18.619 19.000 0.006 0.000 0.800 127 A HN 0.568 nan 8.150 nan 0.000 0.453 128 R N -0.898 119.608 120.500 0.010 0.000 2.297 128 R HA 0.253 4.580 4.340 -0.022 0.000 0.197 128 R C -0.473 175.832 176.300 0.007 0.000 0.943 128 R CA 0.158 56.264 56.100 0.010 0.000 1.038 128 R CB 0.049 30.358 30.300 0.015 0.000 0.957 128 R HN 0.461 nan 8.270 nan 0.000 0.484 129 I N 3.537 124.110 120.570 0.004 0.000 2.306 129 I HA 0.229 4.386 4.170 -0.022 0.000 0.288 129 I C -1.978 174.137 176.117 -0.003 0.000 1.036 129 I CA -2.274 59.025 61.300 -0.002 0.000 1.221 129 I CB 1.199 39.195 38.000 -0.006 0.000 1.385 129 I HN -0.189 nan 8.210 nan 0.000 0.472 130 P HA 0.190 nan 4.420 nan 0.000 0.274 130 P C 0.365 177.660 177.300 -0.008 0.000 1.246 130 P CA -0.555 62.542 63.100 -0.005 0.000 0.795 130 P CB 1.286 32.983 31.700 -0.005 0.000 1.006 131 R N 1.207 121.702 120.500 -0.008 0.000 2.096 131 R HA -0.029 4.297 4.340 -0.022 0.000 0.235 131 R C -0.024 176.269 176.300 -0.012 0.000 1.127 131 R CA 1.580 57.673 56.100 -0.010 0.000 0.968 131 R CB -0.400 29.895 30.300 -0.009 0.000 0.861 131 R HN 0.584 nan 8.270 nan 0.000 0.440 132 N N -2.033 116.661 118.700 -0.011 0.000 2.277 132 N HA 0.582 5.308 4.740 -0.022 0.000 0.286 132 N C -0.804 174.699 175.510 -0.011 0.000 1.140 132 N CA -0.089 52.954 53.050 -0.012 0.000 0.799 132 N CB 2.393 40.873 38.487 -0.011 0.000 1.596 132 N HN 0.258 nan 8.380 nan 0.000 0.473 133 G N -0.597 108.195 108.800 -0.013 0.000 2.253 133 G HA2 -0.052 3.895 3.960 -0.022 0.000 0.190 133 G HA3 -0.052 3.895 3.960 -0.022 0.000 0.190 133 G C -1.793 173.100 174.900 -0.012 0.000 1.274 133 G CA -0.510 44.582 45.100 -0.014 0.000 1.275 133 G HN 0.545 nan 8.290 nan 0.000 0.518 134 V N 0.194 120.104 119.914 -0.006 0.000 2.531 134 V HA 0.555 4.662 4.120 -0.022 0.000 0.301 134 V C 0.053 176.160 176.094 0.022 0.000 1.034 134 V CA -0.260 62.045 62.300 0.008 0.000 0.865 134 V CB 1.251 33.077 31.823 0.006 0.000 0.995 134 V HN 1.289 nan 8.190 nan 0.000 0.424 135 C N 4.521 123.833 119.300 0.021 0.000 2.265 135 C HA 0.551 4.998 4.460 -0.022 0.000 0.332 135 C C 0.888 175.898 174.990 0.033 0.000 1.248 135 C CA -0.074 58.956 59.018 0.019 0.000 1.727 135 C CB -0.283 27.457 27.740 -0.001 0.000 2.348 135 C HN 0.944 nan 8.230 nan 0.000 0.519 136 T N 6.350 120.934 114.554 0.049 0.000 2.782 136 T HA 0.259 4.596 4.350 -0.022 0.000 0.298 136 T C 0.037 174.715 174.700 -0.036 0.000 0.944 136 T CA -0.024 62.096 62.100 0.033 0.000 1.001 136 T CB 0.174 69.113 68.868 0.118 0.000 0.932 136 T HN 0.588 nan 8.240 nan 0.000 0.524 137 V N 6.038 125.902 119.914 -0.083 0.000 2.385 137 V HA 0.306 4.413 4.120 -0.022 0.000 0.269 137 V C 0.616 176.674 176.094 -0.059 0.000 1.043 137 V CA -0.706 61.563 62.300 -0.051 0.000 0.906 137 V CB 0.501 32.298 31.823 -0.044 0.000 0.995 137 V HN 0.705 nan 8.190 nan 0.000 0.467 138 R N 5.554 126.050 120.500 -0.007 0.000 2.204 138 R HA 0.544 4.870 4.340 -0.022 0.000 0.341 138 R C -0.763 175.645 176.300 0.180 0.000 1.035 138 R CA -0.217 55.895 56.100 0.020 0.000 0.887 138 R CB 0.730 30.989 30.300 -0.068 0.000 1.114 138 R HN 0.614 nan 8.270 nan 0.000 0.473 139 I N 2.461 123.152 120.570 0.202 0.000 2.331 139 I HA 0.157 4.313 4.170 -0.022 0.000 0.292 139 I C 0.012 176.377 176.117 0.413 0.000 0.998 139 I CA -0.447 61.010 61.300 0.263 0.000 1.267 139 I CB 1.091 39.176 38.000 0.141 0.000 1.386 139 I HN 0.527 nan 8.210 nan 0.000 0.476 140 W N 7.490 128.878 121.300 0.146 0.000 2.357 140 W HA 0.182 4.827 4.660 -0.025 0.000 0.317 140 W C -0.258 176.283 176.519 0.037 0.000 1.101 140 W CA -0.669 56.634 57.345 -0.071 0.000 1.380 140 W CB 1.098 30.389 29.460 -0.281 0.000 1.266 140 W HN 0.511 nan 8.180 nan 0.000 0.419 141 Q N 4.672 124.170 119.800 -0.503 0.000 2.348 141 Q HA 0.117 4.443 4.340 -0.022 0.000 0.251 141 Q C 0.822 176.326 176.000 -0.826 0.000 1.113 141 Q CA 0.242 55.751 55.803 -0.490 0.000 0.902 141 Q CB 1.413 29.947 28.738 -0.341 0.000 1.333 141 Q HN 0.677 nan 8.270 nan 0.000 0.457 142 A N 4.258 126.770 122.820 -0.515 0.000 2.119 142 A HA -0.129 4.177 4.320 -0.022 0.000 0.216 142 A C 1.422 178.885 177.584 -0.202 0.000 1.152 142 A CA 1.043 52.886 52.037 -0.324 0.000 0.708 142 A CB 0.017 19.012 19.000 -0.009 0.000 0.805 142 A HN 0.726 nan 8.150 nan 0.000 0.460 143 N N 0.341 118.921 118.700 -0.201 0.000 2.142 143 N HA -0.065 4.661 4.740 -0.022 0.000 0.186 143 N C 1.462 176.909 175.510 -0.104 0.000 1.023 143 N CA 1.866 54.866 53.050 -0.085 0.000 0.852 143 N CB -0.269 38.206 38.487 -0.020 0.000 0.998 143 N HN 0.740 nan 8.380 nan 0.000 0.424 144 I N -5.161 115.290 120.570 -0.198 0.000 4.082 144 I HA 0.478 4.635 4.170 -0.022 0.000 0.337 144 I C 0.585 176.566 176.117 -0.228 0.000 1.352 144 I CA -0.199 61.003 61.300 -0.164 0.000 1.097 144 I CB 0.269 38.190 38.000 -0.131 0.000 1.048 144 I HN 0.018 nan 8.210 nan 0.000 0.393 145 G N 2.683 111.217 108.800 -0.443 0.000 2.333 145 G HA2 -0.201 3.745 3.960 -0.022 0.000 0.296 145 G HA3 -0.201 3.745 3.960 -0.022 0.000 0.296 145 G C -0.327 174.173 174.900 -0.668 0.000 1.059 145 G CA 0.068 44.798 45.100 -0.616 0.000 1.050 145 G HN 0.397 nan 8.290 nan 0.000 0.508 146 K N -0.341 119.542 120.400 -0.862 0.000 2.477 146 K HA 0.614 4.920 4.320 -0.022 0.000 0.255 146 K C -0.021 176.440 176.600 -0.232 0.000 0.952 146 K CA -0.655 55.430 56.287 -0.337 0.000 0.826 146 K CB 1.713 34.135 32.500 -0.130 0.000 1.331 146 K HN 0.098 nan 8.250 nan 0.000 0.437 147 T N 2.253 116.888 114.554 0.135 0.000 2.817 147 T HA 0.537 4.874 4.350 -0.022 0.000 0.293 147 T C 0.312 175.080 174.700 0.114 0.000 0.964 147 T CA -0.266 62.014 62.100 0.300 0.000 1.085 147 T CB 0.246 69.374 68.868 0.434 0.000 0.921 147 T HN 0.293 nan 8.240 nan 0.000 0.502 148 I N 3.945 124.551 120.570 0.060 0.000 2.582 148 I HA 0.427 4.584 4.170 -0.022 0.000 0.292 148 I C -0.775 175.266 176.117 -0.126 0.000 1.066 148 I CA -1.042 60.179 61.300 -0.131 0.000 1.053 148 I CB 1.964 39.810 38.000 -0.256 0.000 1.241 148 I HN 0.337 nan 8.210 nan 0.000 0.421 149 I N 4.702 125.140 120.570 -0.219 0.000 2.378 149 I HA 0.561 4.718 4.170 -0.022 0.000 0.291 149 I C 0.201 176.088 176.117 -0.382 0.000 0.992 149 I CA -0.652 60.485 61.300 -0.271 0.000 1.154 149 I CB 1.498 39.326 38.000 -0.286 0.000 1.315 149 I HN 0.570 nan 8.210 nan 0.000 0.448 150 A N 6.440 129.048 122.820 -0.353 0.000 2.287 150 A HA 0.530 4.837 4.320 -0.022 0.000 0.317 150 A C -0.556 176.827 177.584 -0.334 0.000 1.220 150 A CA -0.579 51.275 52.037 -0.306 0.000 0.835 150 A CB 0.291 19.182 19.000 -0.180 0.000 1.180 150 A HN 0.679 nan 8.150 nan 0.000 0.500 151 H N 2.853 121.882 119.070 -0.069 0.000 2.818 151 H HA 0.286 4.825 4.556 -0.028 0.000 0.269 151 H C -0.575 174.712 175.328 -0.068 0.000 1.277 151 H CA -0.060 55.952 56.048 -0.061 0.000 1.290 151 H CB 0.536 30.261 29.762 -0.060 0.000 1.479 151 H HN 0.315 nan 8.280 nan 0.000 0.507 152 V N 6.638 126.564 119.914 0.020 0.000 2.407 152 V HA 0.165 4.272 4.120 -0.022 0.000 0.278 152 V C -1.839 174.249 176.094 -0.009 0.000 1.037 152 V CA -1.742 60.549 62.300 -0.015 0.000 0.900 152 V CB 1.551 33.353 31.823 -0.036 0.000 0.983 152 V HN 0.545 nan 8.190 nan 0.000 0.459 153 P HA 0.287 nan 4.420 nan 0.000 0.271 153 P C -1.021 176.265 177.300 -0.024 0.000 1.216 153 P CA -0.049 63.037 63.100 -0.023 0.000 0.776 153 P CB 1.034 32.716 31.700 -0.031 0.000 0.881 154 I N 2.530 123.088 120.570 -0.020 0.000 2.465 154 I HA 0.357 4.513 4.170 -0.022 0.000 0.291 154 I C 0.249 176.355 176.117 -0.020 0.000 1.014 154 I CA -0.347 60.940 61.300 -0.021 0.000 1.093 154 I CB 1.764 39.753 38.000 -0.018 0.000 1.267 154 I HN 0.226 nan 8.210 nan 0.000 0.431 155 T N 4.014 118.555 114.554 -0.021 0.000 2.879 155 T HA 0.272 4.609 4.350 -0.022 0.000 0.290 155 T C -0.480 174.208 174.700 -0.020 0.000 0.993 155 T CA -0.368 61.720 62.100 -0.019 0.000 0.975 155 T CB 1.336 70.193 68.868 -0.018 0.000 0.981 155 T HN 0.585 nan 8.240 nan 0.000 0.439 156 D N 2.271 122.661 120.400 -0.017 0.000 2.689 156 D HA -0.193 4.434 4.640 -0.022 0.000 0.237 156 D C 1.307 177.595 176.300 -0.019 0.000 1.148 156 D CA 1.888 55.878 54.000 -0.017 0.000 0.656 156 D CB -1.290 39.500 40.800 -0.016 0.000 1.050 156 D HN 1.276 nan 8.370 nan 0.000 0.426 157 G N -1.609 107.179 108.800 -0.019 0.000 2.189 157 G HA2 -0.094 3.852 3.960 -0.022 0.000 0.267 157 G HA3 -0.094 3.852 3.960 -0.022 0.000 0.267 157 G C 0.387 175.270 174.900 -0.029 0.000 0.975 157 G CA 0.851 45.938 45.100 -0.021 0.000 0.644 157 G HN 1.269 nan 8.290 nan 0.000 0.537 158 A N -0.770 122.031 122.820 -0.032 0.000 2.384 158 A HA 0.845 5.151 4.320 -0.022 0.000 0.312 158 A C 0.312 177.871 177.584 -0.042 0.000 1.113 158 A CA -0.066 51.947 52.037 -0.041 0.000 0.779 158 A CB 1.755 20.730 19.000 -0.043 0.000 1.307 158 A HN 1.201 nan 8.150 nan 0.000 0.436 159 V N 1.621 121.504 119.914 -0.052 0.000 2.617 159 V HA 0.014 4.121 4.120 -0.022 0.000 0.304 159 V C 0.682 176.750 176.094 -0.043 0.000 1.040 159 V CA 0.600 62.870 62.300 -0.051 0.000 1.149 159 V CB 0.615 32.398 31.823 -0.066 0.000 0.914 159 V HN 0.910 nan 8.190 nan 0.000 0.487 160 Q N 4.124 123.903 119.800 -0.035 0.000 2.369 160 Q HA 0.139 4.466 4.340 -0.022 0.000 0.247 160 Q C 0.764 176.748 176.000 -0.028 0.000 1.083 160 Q CA 0.438 56.224 55.803 -0.028 0.000 0.905 160 Q CB 0.720 29.445 28.738 -0.022 0.000 1.305 160 Q HN 0.759 nan 8.270 nan 0.000 0.465 161 E N 1.666 121.849 120.200 -0.029 0.000 2.086 161 E HA 0.001 4.338 4.350 -0.022 0.000 0.190 161 E C 0.188 176.785 176.600 -0.005 0.000 0.975 161 E CA 1.011 57.396 56.400 -0.026 0.000 0.813 161 E CB 0.233 29.911 29.700 -0.036 0.000 0.768 161 E HN 0.752 nan 8.360 nan 0.000 0.457 162 T N -0.911 113.641 114.554 -0.004 0.000 2.913 162 T HA 0.619 4.955 4.350 -0.022 0.000 0.287 162 T C 0.374 175.089 174.700 0.024 0.000 1.008 162 T CA -0.244 61.862 62.100 0.009 0.000 1.067 162 T CB 1.887 70.753 68.868 -0.004 0.000 0.996 162 T HN 0.199 nan 8.240 nan 0.000 0.513 163 G N 0.897 109.724 108.800 0.044 0.000 2.325 163 G HA2 0.409 4.356 3.960 -0.022 0.000 0.295 163 G HA3 0.409 4.356 3.960 -0.022 0.000 0.295 163 G C -1.242 173.707 174.900 0.082 0.000 1.274 163 G CA -0.122 45.013 45.100 0.059 0.000 0.857 163 G HN 0.744 nan 8.290 nan 0.000 0.499 164 D N -1.210 119.250 120.400 0.100 0.000 2.462 164 D HA 0.258 4.884 4.640 -0.022 0.000 0.221 164 D C 0.022 176.398 176.300 0.127 0.000 1.173 164 D CA -0.551 53.504 54.000 0.092 0.000 0.831 164 D CB 0.139 40.977 40.800 0.062 0.000 1.001 164 D HN 0.190 nan 8.370 nan 0.000 0.499 165 F N 2.223 122.181 119.950 0.013 0.000 2.445 165 F HA 0.307 4.822 4.527 -0.019 0.000 0.359 165 F C 0.167 175.975 175.800 0.014 0.000 1.101 165 F CA -0.442 57.564 58.000 0.010 0.000 1.177 165 F CB 0.640 39.646 39.000 0.009 0.000 1.110 165 F HN -0.189 nan 8.300 nan 0.000 0.522 166 E N 5.754 125.597 120.200 -0.596 0.000 2.191 166 E HA 0.694 5.031 4.350 -0.022 0.000 0.274 166 E C -0.946 175.235 176.600 -0.698 0.000 0.948 166 E CA -0.796 55.327 56.400 -0.463 0.000 0.802 166 E CB 1.973 31.518 29.700 -0.259 0.000 1.137 166 E HN 0.640 nan 8.360 nan 0.000 0.397 167 L N 1.341 122.338 121.223 -0.375 0.000 2.410 167 L HA 0.414 4.740 4.340 -0.022 0.000 0.270 167 L C -0.385 176.417 176.870 -0.113 0.000 0.983 167 L CA -1.269 53.422 54.840 -0.248 0.000 0.822 167 L CB 1.607 43.612 42.059 -0.091 0.000 1.285 167 L HN 0.425 nan 8.230 nan 0.000 0.409 168 D N 2.147 122.500 120.400 -0.078 0.000 2.450 168 D HA 0.483 5.109 4.640 -0.022 0.000 0.247 168 D C 1.290 177.639 176.300 0.081 0.000 1.162 168 D CA 1.965 55.955 54.000 -0.017 0.000 0.879 168 D CB 1.361 42.134 40.800 -0.046 0.000 1.163 168 D HN 1.414 nan 8.370 nan 0.000 0.472 169 G N 1.216 110.054 108.800 0.063 0.000 2.195 169 G HA2 -0.212 3.735 3.960 -0.022 0.000 0.224 169 G HA3 -0.212 3.735 3.960 -0.022 0.000 0.224 169 G C 0.074 175.014 174.900 0.068 0.000 0.990 169 G CA -0.084 45.075 45.100 0.098 0.000 0.639 169 G HN 0.506 nan 8.290 nan 0.000 0.514 170 V N 2.095 122.016 119.914 0.012 0.000 2.357 170 V HA 0.471 4.577 4.120 -0.022 0.000 0.284 170 V C 1.579 177.623 176.094 -0.084 0.000 1.018 170 V CA 0.408 62.708 62.300 -0.001 0.000 0.841 170 V CB 1.281 33.119 31.823 0.026 0.000 0.991 170 V HN 0.285 nan 8.190 nan 0.000 0.437 171 T N 4.298 118.758 114.554 -0.157 0.000 2.720 171 T HA -0.015 4.322 4.350 -0.022 0.000 0.268 171 T C 0.301 174.629 174.700 -0.620 0.000 1.037 171 T CA 1.895 63.715 62.100 -0.467 0.000 1.144 171 T CB -0.150 68.308 68.868 -0.683 0.000 0.864 171 T HN 0.378 nan 8.240 nan 0.000 0.444 172 F N 1.171 121.117 119.950 -0.005 0.000 2.546 172 F HA 0.483 4.997 4.527 -0.022 0.000 0.320 172 F C -2.254 173.542 175.800 -0.006 0.000 1.076 172 F CA -2.992 55.004 58.000 -0.007 0.000 0.928 172 F CB 0.920 39.919 39.000 -0.003 0.000 1.189 172 F HN -0.207 nan 8.300 nan 0.000 0.465 173 P HA 0.502 nan 4.420 nan 0.000 0.272 173 P C -1.155 176.222 177.300 0.129 0.000 1.223 173 P CA -0.110 63.055 63.100 0.109 0.000 0.784 173 P CB 1.456 33.203 31.700 0.078 0.000 0.923 174 A N 0.769 123.674 122.820 0.142 0.000 2.529 174 A HA 0.720 5.026 4.320 -0.022 0.000 0.296 174 A C -1.007 176.667 177.584 0.151 0.000 1.205 174 A CA -0.498 51.613 52.037 0.124 0.000 0.671 174 A CB 0.652 19.717 19.000 0.109 0.000 1.301 174 A HN 0.548 nan 8.150 nan 0.000 0.450 175 A N 0.101 122.973 122.820 0.086 0.000 2.440 175 A HA 0.498 4.805 4.320 -0.022 0.000 0.251 175 A C 0.287 177.873 177.584 0.004 0.000 1.089 175 A CA 0.225 52.290 52.037 0.047 0.000 0.779 175 A CB -0.231 18.770 19.000 0.001 0.000 1.022 175 A HN 0.770 nan 8.150 nan 0.000 0.492 176 E N 1.668 121.789 120.200 -0.132 0.000 2.376 176 E HA 0.358 4.694 4.350 -0.022 0.000 0.266 176 E C -1.161 175.259 176.600 -0.300 0.000 1.009 176 E CA -0.113 55.970 56.400 -0.527 0.000 0.902 176 E CB 0.493 29.653 29.700 -0.900 0.000 0.972 176 E HN 0.351 nan 8.360 nan 0.000 0.439 177 V N 5.727 125.481 119.914 -0.267 0.000 2.376 177 V HA 0.142 4.249 4.120 -0.022 0.000 0.287 177 V C -0.399 175.625 176.094 -0.117 0.000 1.015 177 V CA -0.765 61.454 62.300 -0.135 0.000 0.834 177 V CB 1.381 33.157 31.823 -0.077 0.000 1.001 177 V HN 0.734 nan 8.190 nan 0.000 0.428 178 Q N 4.679 124.445 119.800 -0.057 0.000 2.304 178 Q HA 0.484 4.811 4.340 -0.022 0.000 0.260 178 Q C -0.822 175.203 176.000 0.041 0.000 0.965 178 Q CA -0.111 55.703 55.803 0.018 0.000 0.898 178 Q CB 1.478 30.263 28.738 0.079 0.000 1.196 178 Q HN 0.513 nan 8.270 nan 0.000 0.402 179 I N 2.169 122.749 120.570 0.017 0.000 2.474 179 I HA 0.320 4.477 4.170 -0.022 0.000 0.294 179 I C -0.237 175.858 176.117 -0.038 0.000 1.005 179 I CA -0.604 60.642 61.300 -0.090 0.000 1.113 179 I CB 1.790 39.717 38.000 -0.122 0.000 1.289 179 I HN 0.647 nan 8.210 nan 0.000 0.436 180 E N 5.483 125.591 120.200 -0.154 0.000 2.216 180 E HA 0.399 4.736 4.350 -0.022 0.000 0.260 180 E C -1.512 175.008 176.600 -0.132 0.000 0.880 180 E CA -0.474 55.912 56.400 -0.024 0.000 0.765 180 E CB 1.815 31.537 29.700 0.037 0.000 1.174 180 E HN 0.243 nan 8.360 nan 0.000 0.417 181 F N 3.171 123.140 119.950 0.031 0.000 2.368 181 F HA 0.244 4.760 4.527 -0.019 0.000 0.362 181 F C 0.403 176.224 175.800 0.034 0.000 1.137 181 F CA -0.667 57.349 58.000 0.026 0.000 1.161 181 F CB 0.425 39.433 39.000 0.013 0.000 1.265 181 F HN 0.241 nan 8.300 nan 0.000 0.530 182 M N 2.548 122.240 119.600 0.155 0.000 2.233 182 M HA 0.083 4.550 4.480 -0.022 0.000 0.350 182 M C 0.761 177.139 176.300 0.130 0.000 1.176 182 M CA -0.229 55.149 55.300 0.130 0.000 1.150 182 M CB -0.064 32.605 32.600 0.115 0.000 1.530 182 M HN 0.644 nan 8.290 nan 0.000 0.459 183 N N 3.059 121.825 118.700 0.110 0.000 2.686 183 N HA -0.135 4.592 4.740 -0.022 0.000 0.261 183 N C -1.851 173.704 175.510 0.074 0.000 1.001 183 N CA 0.350 53.455 53.050 0.090 0.000 0.764 183 N CB -0.593 37.951 38.487 0.096 0.000 0.898 183 N HN 0.472 nan 8.380 nan 0.000 0.544 184 P HA -0.070 nan 4.420 nan 0.000 0.220 184 P C 0.269 177.560 177.300 -0.014 0.000 1.148 184 P CA 1.207 64.329 63.100 0.036 0.000 0.803 184 P CB -0.084 31.624 31.700 0.013 0.000 0.782 185 A N 0.653 123.460 122.820 -0.022 0.000 2.520 185 A HA 0.392 4.698 4.320 -0.022 0.000 0.245 185 A C 0.739 178.303 177.584 -0.033 0.000 1.072 185 A CA 0.048 52.051 52.037 -0.056 0.000 0.761 185 A CB -0.476 18.492 19.000 -0.053 0.000 1.004 185 A HN 0.309 nan 8.150 nan 0.000 0.499 186 A N 2.321 125.110 122.820 -0.052 0.000 2.565 186 A HA 0.489 4.795 4.320 -0.022 0.000 0.237 186 A C 0.515 178.097 177.584 -0.004 0.000 1.053 186 A CA 0.879 52.899 52.037 -0.028 0.000 0.755 186 A CB -0.590 18.387 19.000 -0.038 0.000 0.980 186 A HN 1.685 nan 8.150 nan 0.000 0.506 195 M N 0.445 119.989 119.600 -0.094 0.000 2.082 195 M HA -0.013 4.453 4.480 -0.022 0.000 0.258 195 M C -0.280 175.699 176.300 -0.535 0.000 1.069 195 M CA 2.325 57.421 55.300 -0.340 0.000 1.102 195 M CB 0.002 32.354 32.600 -0.414 0.000 1.336 195 M HN 0.663 nan 8.290 nan 0.000 0.404 196 F N -0.010 119.969 119.950 0.047 0.000 2.359 196 F HA 0.327 4.841 4.527 -0.022 0.000 0.370 196 F C -1.630 174.194 175.800 0.040 0.000 1.077 196 F CA -2.077 55.951 58.000 0.046 0.000 1.136 196 F CB 0.367 39.399 39.000 0.054 0.000 1.387 196 F HN 0.048 nan 8.300 nan 0.000 0.468 197 P HA -0.192 nan 4.420 nan 0.000 0.218 197 P C 1.582 178.944 177.300 0.104 0.000 1.148 197 P CA 1.686 64.844 63.100 0.096 0.000 0.822 197 P CB -0.157 31.578 31.700 0.058 0.000 0.784 198 T N -4.808 109.821 114.554 0.125 0.000 3.072 198 T HA 0.189 4.526 4.350 -0.022 0.000 0.266 198 T C 1.666 176.422 174.700 0.093 0.000 1.127 198 T CA 0.986 63.144 62.100 0.097 0.000 1.107 198 T CB -1.143 67.780 68.868 0.092 0.000 0.910 198 T HN 0.279 nan 8.240 nan 0.000 0.513 199 G N 1.393 110.271 108.800 0.131 0.000 2.179 199 G HA2 -0.228 3.718 3.960 -0.022 0.000 0.260 199 G HA3 -0.228 3.718 3.960 -0.022 0.000 0.260 199 G C -0.156 174.773 174.900 0.048 0.000 0.977 199 G CA 0.049 45.212 45.100 0.106 0.000 0.641 199 G HN 0.674 nan 8.290 nan 0.000 0.533 200 N N -0.386 118.328 118.700 0.023 0.000 2.269 200 N HA 0.583 5.310 4.740 -0.022 0.000 0.304 200 N C 1.393 176.774 175.510 -0.215 0.000 1.072 200 N CA -0.646 52.363 53.050 -0.068 0.000 0.802 200 N CB 1.695 40.170 38.487 -0.021 0.000 1.348 200 N HN 0.012 nan 8.380 nan 0.000 0.484 201 L N 0.142 121.159 121.223 -0.343 0.000 2.093 201 L HA -0.007 4.320 4.340 -0.022 0.000 0.208 201 L C 0.857 177.609 176.870 -0.197 0.000 1.085 201 L CA 0.911 55.449 54.840 -0.504 0.000 0.755 201 L CB -0.158 41.672 42.059 -0.382 0.000 0.904 201 L HN 0.410 nan 8.230 nan 0.000 0.435 202 V N -4.572 115.286 119.914 -0.093 0.000 2.876 202 V HA 0.621 4.728 4.120 -0.022 0.000 0.312 202 V C -1.284 174.817 176.094 0.011 0.000 1.085 202 V CA -0.939 61.355 62.300 -0.011 0.000 0.945 202 V CB 2.624 34.444 31.823 -0.005 0.000 1.017 202 V HN -0.066 nan 8.190 nan 0.000 0.428 203 D N 1.256 121.683 120.400 0.045 0.000 2.559 203 D HA 0.630 5.256 4.640 -0.022 0.000 0.250 203 D C -1.388 174.946 176.300 0.056 0.000 1.135 203 D CA -0.341 53.688 54.000 0.048 0.000 0.955 203 D CB 2.810 43.649 40.800 0.065 0.000 1.442 203 D HN 0.530 nan 8.370 nan 0.000 0.471 204 V N 1.711 121.653 119.914 0.047 0.000 2.357 204 V HA 0.288 4.394 4.120 -0.022 0.000 0.284 204 V C 0.074 176.205 176.094 0.061 0.000 1.018 204 V CA -0.623 61.704 62.300 0.046 0.000 0.841 204 V CB 1.341 33.168 31.823 0.008 0.000 0.991 204 V HN 0.303 nan 8.190 nan 0.000 0.437 205 L N 4.681 125.968 121.223 0.107 0.000 2.283 205 L HA 0.382 4.709 4.340 -0.022 0.000 0.287 205 L C 0.241 177.166 176.870 0.092 0.000 1.073 205 L CA -0.258 54.657 54.840 0.126 0.000 0.822 205 L CB 0.725 42.892 42.059 0.180 0.000 1.186 205 L HN 0.614 nan 8.230 nan 0.000 0.436 206 E N 2.706 122.922 120.200 0.027 0.000 2.152 206 E HA 0.236 4.573 4.350 -0.022 0.000 0.285 206 E C -0.837 175.692 176.600 -0.119 0.000 1.043 206 E CA -0.105 56.271 56.400 -0.040 0.000 0.839 206 E CB 1.314 30.994 29.700 -0.032 0.000 1.069 206 E HN 0.208 nan 8.360 nan 0.000 0.399 207 V N 6.668 126.489 119.914 -0.154 0.000 2.266 207 V HA 0.273 4.379 4.120 -0.022 0.000 0.271 207 V C -2.252 173.750 176.094 -0.154 0.000 1.032 207 V CA -2.148 59.956 62.300 -0.326 0.000 0.806 207 V CB 0.792 32.485 31.823 -0.217 0.000 1.052 207 V HN 0.584 nan 8.190 nan 0.000 0.449 208 P HA 0.214 nan 4.420 nan 0.000 0.262 208 P C 1.126 178.402 177.300 -0.040 0.000 1.199 208 P CA 1.319 64.386 63.100 -0.055 0.000 0.763 208 P CB 0.613 32.302 31.700 -0.018 0.000 0.790 209 G N 2.668 111.441 108.800 -0.046 0.000 2.176 209 G HA2 -0.292 3.655 3.960 -0.022 0.000 0.253 209 G HA3 -0.292 3.655 3.960 -0.022 0.000 0.253 209 G C 0.664 175.545 174.900 -0.031 0.000 0.979 209 G CA 0.271 45.351 45.100 -0.034 0.000 0.641 209 G HN 0.501 nan 8.290 nan 0.000 0.530 210 I N -0.339 120.212 120.570 -0.032 0.000 3.673 210 I HA 0.568 4.725 4.170 -0.022 0.000 0.281 210 I C 1.345 177.456 176.117 -0.010 0.000 1.182 210 I CA 0.887 62.191 61.300 0.008 0.000 1.391 210 I CB 1.025 39.056 38.000 0.051 0.000 1.383 210 I HN 0.655 nan 8.210 nan 0.000 0.456 211 G N 0.427 109.158 108.800 -0.114 0.000 2.313 211 G HA2 0.590 4.537 3.960 -0.022 0.000 0.296 211 G HA3 0.590 4.537 3.960 -0.022 0.000 0.296 211 G C -1.600 172.862 174.900 -0.730 0.000 1.356 211 G CA -0.350 44.454 45.100 -0.493 0.000 0.833 211 G HN 0.184 nan 8.290 nan 0.000 0.552 212 R N -0.788 119.139 120.500 -0.954 0.000 2.534 212 R HA 0.861 5.188 4.340 -0.022 0.000 0.301 212 R C -1.452 174.333 176.300 -0.858 0.000 0.961 212 R CA -0.707 54.998 56.100 -0.658 0.000 0.871 212 R CB 0.950 31.054 30.300 -0.326 0.000 1.170 212 R HN 0.875 nan 8.270 nan 0.000 0.446 213 F N 2.123 122.047 119.950 -0.044 0.000 2.539 213 F HA 0.391 4.905 4.527 -0.022 0.000 0.328 213 F C 0.047 175.848 175.800 0.003 0.000 1.148 213 F CA -1.515 56.470 58.000 -0.025 0.000 0.940 213 F CB 2.132 41.115 39.000 -0.029 0.000 1.194 213 F HN 0.524 nan 8.300 nan 0.000 0.438 214 N N 2.647 121.439 118.700 0.155 0.000 2.411 214 N HA 0.411 5.137 4.740 -0.022 0.000 0.261 214 N C -0.411 175.193 175.510 0.156 0.000 1.248 214 N CA 0.283 53.404 53.050 0.119 0.000 0.885 214 N CB 1.196 39.735 38.487 0.087 0.000 1.062 214 N HN 0.738 nan 8.380 nan 0.000 0.471 215 A N 1.890 124.792 122.820 0.136 0.000 2.515 215 A HA 0.578 4.885 4.320 -0.022 0.000 0.298 215 A C -0.443 177.231 177.584 0.150 0.000 1.059 215 A CA -0.678 51.453 52.037 0.155 0.000 0.698 215 A CB 1.432 20.520 19.000 0.147 0.000 1.289 215 A HN 0.410 nan 8.150 nan 0.000 0.404 216 T N 2.577 117.256 114.554 0.208 0.000 2.758 216 T HA 0.539 4.876 4.350 -0.022 0.000 0.285 216 T C -0.291 174.583 174.700 0.290 0.000 0.981 216 T CA 0.113 62.359 62.100 0.244 0.000 0.965 216 T CB 0.364 69.388 68.868 0.260 0.000 0.927 216 T HN 0.537 nan 8.240 nan 0.000 0.448 217 M N 4.343 124.096 119.600 0.255 0.000 2.101 217 M HA 0.559 5.025 4.480 -0.022 0.000 0.340 217 M C -0.766 175.669 176.300 0.226 0.000 1.057 217 M CA -0.487 54.922 55.300 0.183 0.000 0.984 217 M CB 1.444 34.118 32.600 0.122 0.000 1.560 217 M HN 0.505 nan 8.290 nan 0.000 0.435 218 I N 1.835 122.468 120.570 0.105 0.000 2.647 218 I HA 0.341 4.497 4.170 -0.022 0.000 0.295 218 I C -0.939 175.108 176.117 -0.116 0.000 1.078 218 I CA -0.323 60.944 61.300 -0.056 0.000 1.048 218 I CB 1.996 39.974 38.000 -0.037 0.000 1.239 218 I HN 0.487 nan 8.210 nan 0.000 0.421 219 N N 5.595 124.188 118.700 -0.179 0.000 2.816 219 N HA 0.740 5.467 4.740 -0.022 0.000 0.236 219 N C -0.865 174.553 175.510 -0.153 0.000 1.076 219 N CA -0.351 52.616 53.050 -0.139 0.000 0.902 219 N CB 1.340 39.768 38.487 -0.099 0.000 1.149 219 N HN 0.690 nan 8.380 nan 0.000 0.506 220 A N -0.114 122.621 122.820 -0.142 0.000 2.491 220 A HA 0.782 5.088 4.320 -0.022 0.000 0.293 220 A C 1.065 178.566 177.584 -0.139 0.000 1.047 220 A CA -0.048 51.911 52.037 -0.129 0.000 0.735 220 A CB 0.660 19.575 19.000 -0.141 0.000 1.281 220 A HN 1.081 nan 8.150 nan 0.000 0.398 221 G N 1.224 109.939 108.800 -0.142 0.000 4.148 221 G HA2 -0.205 3.741 3.960 -0.022 0.000 0.221 221 G HA3 -0.205 3.741 3.960 -0.022 0.000 0.221 221 G C 0.344 175.146 174.900 -0.162 0.000 1.373 221 G CA 0.972 45.952 45.100 -0.200 0.000 0.940 221 G HN 1.951 nan 8.290 nan 0.000 0.610 222 I N 1.323 121.792 120.570 -0.168 0.000 2.842 222 I HA 0.507 4.663 4.170 -0.022 0.000 0.297 222 I C -2.626 173.388 176.117 -0.171 0.000 1.380 222 I CA -2.462 58.735 61.300 -0.172 0.000 1.018 222 I CB 2.322 40.195 38.000 -0.212 0.000 1.311 222 I HN 0.025 nan 8.210 nan 0.000 0.439 223 P HA 0.147 nan 4.420 nan 0.000 0.262 223 P C -1.450 175.736 177.300 -0.191 0.000 1.199 223 P CA 0.309 63.324 63.100 -0.143 0.000 0.763 223 P CB 0.314 31.949 31.700 -0.108 0.000 0.790 224 T N 4.327 118.748 114.554 -0.221 0.000 2.886 224 T HA 0.550 4.887 4.350 -0.022 0.000 0.292 224 T C -0.058 174.420 174.700 -0.371 0.000 1.012 224 T CA -0.404 61.466 62.100 -0.384 0.000 0.982 224 T CB 0.932 69.428 68.868 -0.620 0.000 1.018 224 T HN 0.108 nan 8.240 nan 0.000 0.451 225 I N 2.986 123.333 120.570 -0.373 0.000 2.330 225 I HA 0.425 4.582 4.170 -0.022 0.000 0.289 225 I C -0.870 175.065 176.117 -0.304 0.000 1.001 225 I CA -0.606 60.568 61.300 -0.209 0.000 1.193 225 I CB 0.682 38.636 38.000 -0.076 0.000 1.345 225 I HN 0.518 nan 8.210 nan 0.000 0.461 226 F N 6.917 126.890 119.950 0.039 0.000 2.420 226 F HA 0.574 5.087 4.527 -0.023 0.000 0.342 226 F C 0.045 175.898 175.800 0.089 0.000 1.113 226 F CA -0.668 57.361 58.000 0.048 0.000 1.059 226 F CB 1.534 40.544 39.000 0.017 0.000 1.128 226 F HN 0.298 nan 8.300 nan 0.000 0.475 227 I N 2.783 123.542 120.570 0.314 0.000 2.846 227 I HA 0.403 4.560 4.170 -0.022 0.000 0.307 227 I C -0.766 175.519 176.117 0.280 0.000 1.053 227 I CA -0.635 60.819 61.300 0.256 0.000 1.050 227 I CB 1.380 39.497 38.000 0.194 0.000 1.239 227 I HN 0.397 nan 8.210 nan 0.000 0.439 228 N N 4.599 123.433 118.700 0.223 0.000 2.470 228 N HA 0.238 4.965 4.740 -0.022 0.000 0.268 228 N C 0.737 176.387 175.510 0.234 0.000 1.136 228 N CA 0.471 53.644 53.050 0.205 0.000 0.961 228 N CB 1.636 40.209 38.487 0.143 0.000 1.067 228 N HN 0.772 nan 8.380 nan 0.000 0.468 229 A N 3.250 126.253 122.820 0.304 0.000 1.917 229 A HA -0.260 4.047 4.320 -0.022 0.000 0.219 229 A C 1.832 179.517 177.584 0.167 0.000 1.182 229 A CA 1.967 54.205 52.037 0.334 0.000 0.633 229 A CB -0.565 18.720 19.000 0.475 0.000 0.819 229 A HN 0.872 nan 8.150 nan 0.000 0.448 230 E N -0.453 119.827 120.200 0.133 0.000 2.204 230 E HA -0.233 4.104 4.350 -0.022 0.000 0.195 230 E C 0.755 177.373 176.600 0.031 0.000 0.990 230 E CA 1.318 57.758 56.400 0.067 0.000 0.821 230 E CB -0.456 29.280 29.700 0.060 0.000 0.750 230 E HN 0.488 nan 8.360 nan 0.000 0.477 231 D N 0.626 121.069 120.400 0.072 0.000 2.310 231 D HA -0.030 4.597 4.640 -0.022 0.000 0.212 231 D C 1.556 177.915 176.300 0.098 0.000 0.965 231 D CA 0.745 54.803 54.000 0.096 0.000 0.879 231 D CB 0.148 41.071 40.800 0.205 0.000 0.921 231 D HN 0.321 nan 8.370 nan 0.000 0.510 232 L N -1.272 119.931 121.223 -0.034 0.000 2.693 232 L HA 0.290 4.617 4.340 -0.022 0.000 0.235 232 L C 1.373 177.950 176.870 -0.488 0.000 1.127 232 L CA 0.138 54.825 54.840 -0.255 0.000 0.914 232 L CB 0.461 42.299 42.059 -0.369 0.000 1.193 232 L HN 0.037 nan 8.230 nan 0.000 0.502 233 G N -0.837 107.783 108.800 -0.301 0.000 2.136 233 G HA2 -0.300 3.647 3.960 -0.022 0.000 0.242 233 G HA3 -0.300 3.647 3.960 -0.022 0.000 0.242 233 G C -0.168 174.545 174.900 -0.311 0.000 0.989 233 G CA -0.193 44.726 45.100 -0.302 0.000 0.682 233 G HN 0.187 nan 8.290 nan 0.000 0.522 234 Y N -0.468 119.790 120.300 -0.070 0.000 2.488 234 Y HA 0.597 5.134 4.550 -0.022 0.000 0.325 234 Y C 1.829 177.762 175.900 0.055 0.000 1.204 234 Y CA -0.267 57.814 58.100 -0.032 0.000 1.229 234 Y CB 1.521 39.886 38.460 -0.158 0.000 1.274 234 Y HN 0.189 nan 8.280 nan 0.000 0.493 235 T N -3.701 111.032 114.554 0.298 0.000 2.990 235 T HA 0.339 4.676 4.350 -0.022 0.000 0.250 235 T C 1.343 176.166 174.700 0.205 0.000 1.041 235 T CA 0.477 62.697 62.100 0.199 0.000 1.010 235 T CB 0.006 68.959 68.868 0.141 0.000 1.003 235 T HN 1.153 nan 8.240 nan 0.000 0.499 236 G N 1.335 110.306 108.800 0.286 0.000 2.176 236 G HA2 -0.296 3.651 3.960 -0.022 0.000 0.232 236 G HA3 -0.296 3.651 3.960 -0.022 0.000 0.232 236 G C 0.953 175.803 174.900 -0.083 0.000 0.986 236 G CA 0.810 46.012 45.100 0.171 0.000 0.643 236 G HN 1.073 nan 8.290 nan 0.000 0.522 237 T N -1.229 113.275 114.554 -0.084 0.000 3.086 237 T HA 0.461 4.798 4.350 -0.022 0.000 0.250 237 T C 0.640 175.203 174.700 -0.228 0.000 1.074 237 T CA 0.678 62.586 62.100 -0.321 0.000 0.988 237 T CB 0.547 69.364 68.868 -0.085 0.000 0.988 237 T HN 0.332 nan 8.240 nan 0.000 0.530 238 E N 1.298 121.454 120.200 -0.074 0.000 2.442 238 E HA 0.417 4.754 4.350 -0.022 0.000 0.262 238 E C -0.139 176.424 176.600 -0.061 0.000 1.004 238 E CA 0.144 56.528 56.400 -0.026 0.000 0.928 238 E CB 0.431 30.120 29.700 -0.017 0.000 0.937 238 E HN 0.456 nan 8.360 nan 0.000 0.446 239 L N 2.028 123.244 121.223 -0.012 0.000 2.298 239 L HA 0.251 4.578 4.340 -0.022 0.000 0.268 239 L C 1.599 178.477 176.870 0.013 0.000 1.010 239 L CA -0.893 53.950 54.840 0.006 0.000 0.812 239 L CB 0.711 42.792 42.059 0.037 0.000 1.331 239 L HN 0.527 nan 8.230 nan 0.000 0.450 240 Q N 0.036 119.849 119.800 0.021 0.000 2.112 240 Q HA -0.224 4.103 4.340 -0.022 0.000 0.206 240 Q C 0.945 176.960 176.000 0.026 0.000 0.987 240 Q CA 1.835 57.649 55.803 0.019 0.000 0.858 240 Q CB -0.010 28.741 28.738 0.023 0.000 0.905 240 Q HN 0.585 nan 8.270 nan 0.000 0.420 241 D N 0.403 120.822 120.400 0.031 0.000 2.310 241 D HA -0.111 4.516 4.640 -0.022 0.000 0.212 241 D C 1.027 177.355 176.300 0.048 0.000 0.965 241 D CA 0.807 54.829 54.000 0.037 0.000 0.879 241 D CB -0.134 40.687 40.800 0.035 0.000 0.921 241 D HN 0.235 nan 8.370 nan 0.000 0.510 242 D N -0.488 119.942 120.400 0.050 0.000 2.317 242 D HA 0.045 4.672 4.640 -0.022 0.000 0.211 242 D C 1.889 178.245 176.300 0.093 0.000 0.966 242 D CA 0.429 54.472 54.000 0.071 0.000 0.876 242 D CB 0.776 41.615 40.800 0.065 0.000 0.927 242 D HN 0.334 nan 8.370 nan 0.000 0.519 243 I N -0.219 120.392 120.570 0.068 0.000 4.398 243 I HA -0.016 4.140 4.170 -0.022 0.000 0.310 243 I C 1.154 177.326 176.117 0.091 0.000 1.232 243 I CA -0.036 61.323 61.300 0.098 0.000 1.312 243 I CB 0.384 38.410 38.000 0.043 0.000 1.347 243 I HN -0.279 nan 8.210 nan 0.000 0.454 244 N N 0.647 119.380 118.700 0.055 0.000 2.515 244 N HA -0.004 4.722 4.740 -0.022 0.000 0.185 244 N C 1.296 176.835 175.510 0.048 0.000 1.109 244 N CA 0.767 53.843 53.050 0.045 0.000 0.903 244 N CB 0.151 38.653 38.487 0.025 0.000 0.969 244 N HN 0.094 nan 8.380 nan 0.000 0.450 245 S N -0.479 115.254 115.700 0.054 0.000 2.539 245 S HA 0.037 4.494 4.470 -0.022 0.000 0.221 245 S C 0.042 174.677 174.600 0.058 0.000 0.987 245 S CA -0.379 57.851 58.200 0.049 0.000 0.929 245 S CB 0.558 63.783 63.200 0.042 0.000 0.832 245 S HN 0.162 nan 8.310 nan 0.000 0.492 246 D N 2.144 122.591 120.400 0.078 0.000 2.500 246 D HA 0.236 4.863 4.640 -0.022 0.000 0.219 246 D C 0.644 176.997 176.300 0.087 0.000 1.137 246 D CA -0.205 53.846 54.000 0.086 0.000 0.946 246 D CB -0.034 40.838 40.800 0.120 0.000 1.022 246 D HN -0.067 nan 8.370 nan 0.000 0.518 247 N N 2.222 120.959 118.700 0.063 0.000 2.223 247 N HA -0.160 4.567 4.740 -0.022 0.000 0.185 247 N C 1.587 177.130 175.510 0.056 0.000 1.016 247 N CA 1.056 54.140 53.050 0.057 0.000 0.863 247 N CB 0.025 38.536 38.487 0.040 0.000 0.983 247 N HN 0.505 nan 8.380 nan 0.000 0.429 248 A N 1.139 123.985 122.820 0.043 0.000 1.877 248 A HA -0.011 4.296 4.320 -0.022 0.000 0.216 248 A C 2.409 180.008 177.584 0.024 0.000 1.186 248 A CA 2.007 54.059 52.037 0.024 0.000 0.620 248 A CB -0.861 18.143 19.000 0.007 0.000 0.822 248 A HN 0.316 nan 8.150 nan 0.000 0.443 249 A N -0.325 122.530 122.820 0.058 0.000 1.902 249 A HA -0.029 4.277 4.320 -0.022 0.000 0.217 249 A C 2.183 179.884 177.584 0.196 0.000 1.181 249 A CA 1.496 53.582 52.037 0.082 0.000 0.623 249 A CB -0.629 18.506 19.000 0.225 0.000 0.818 249 A HN 0.475 nan 8.150 nan 0.000 0.443 250 L N -0.811 120.549 121.223 0.229 0.000 2.046 250 L HA -0.200 4.127 4.340 -0.022 0.000 0.208 250 L C 3.092 180.067 176.870 0.175 0.000 1.077 250 L CA 1.086 56.075 54.840 0.249 0.000 0.747 250 L CB -0.583 41.563 42.059 0.145 0.000 0.896 250 L HN 0.442 nan 8.230 nan 0.000 0.432 251 A N -0.079 122.799 122.820 0.097 0.000 1.933 251 A HA -0.241 4.066 4.320 -0.022 0.000 0.218 251 A C 2.407 180.013 177.584 0.035 0.000 1.175 251 A CA 1.837 53.910 52.037 0.059 0.000 0.628 251 A CB -0.400 18.622 19.000 0.036 0.000 0.814 251 A HN 0.312 nan 8.150 nan 0.000 0.444 252 K N -1.447 118.944 120.400 -0.015 0.000 2.026 252 K HA -0.132 4.175 4.320 -0.022 0.000 0.208 252 K C 1.662 178.165 176.600 -0.162 0.000 1.048 252 K CA 1.570 57.782 56.287 -0.125 0.000 0.929 252 K CB -0.324 32.033 32.500 -0.237 0.000 0.713 252 K HN 0.351 nan 8.250 nan 0.000 0.439 253 F N 1.611 121.521 119.950 -0.067 0.000 2.126 253 F HA -0.202 4.312 4.527 -0.021 0.000 0.299 253 F C 2.489 178.258 175.800 -0.051 0.000 1.096 253 F CA 1.705 59.663 58.000 -0.071 0.000 1.255 253 F CB -0.494 38.496 39.000 -0.017 0.000 0.997 253 F HN 0.213 nan 8.300 nan 0.000 0.479 254 E N 0.220 120.521 120.200 0.168 0.000 2.106 254 E HA -0.164 4.173 4.350 -0.022 0.000 0.192 254 E C 2.222 178.867 176.600 0.075 0.000 0.984 254 E CA 2.014 58.474 56.400 0.100 0.000 0.806 254 E CB -0.588 29.159 29.700 0.078 0.000 0.750 254 E HN 0.418 nan 8.360 nan 0.000 0.458 255 T N -1.284 113.311 114.554 0.068 0.000 2.777 255 T HA -0.105 4.232 4.350 -0.022 0.000 0.266 255 T C 2.092 176.896 174.700 0.173 0.000 1.040 255 T CA 1.426 63.601 62.100 0.126 0.000 1.141 255 T CB -0.560 68.375 68.868 0.111 0.000 0.868 255 T HN 0.190 nan 8.240 nan 0.000 0.444 256 I N 1.085 121.663 120.570 0.014 0.000 2.226 256 I HA -0.120 4.036 4.170 -0.022 0.000 0.245 256 I C 3.152 179.301 176.117 0.053 0.000 1.100 256 I CA 1.463 62.740 61.300 -0.038 0.000 1.374 256 I CB -0.460 37.364 38.000 -0.293 0.000 1.057 256 I HN 0.199 nan 8.210 nan 0.000 0.413 257 R N 1.218 121.750 120.500 0.053 0.000 2.091 257 R HA -0.210 4.117 4.340 -0.022 0.000 0.238 257 R C 2.393 178.715 176.300 0.037 0.000 1.136 257 R CA 1.735 57.859 56.100 0.041 0.000 0.959 257 R CB -0.274 30.049 30.300 0.038 0.000 0.856 257 R HN 0.382 nan 8.270 nan 0.000 0.437 258 A N 0.511 123.358 122.820 0.045 0.000 1.877 258 A HA -0.191 4.115 4.320 -0.022 0.000 0.216 258 A C 1.956 179.512 177.584 -0.046 0.000 1.186 258 A CA 1.486 53.517 52.037 -0.009 0.000 0.620 258 A CB -0.866 18.115 19.000 -0.030 0.000 0.822 258 A HN 0.475 nan 8.150 nan 0.000 0.443 259 H N -0.957 118.115 119.070 0.004 0.000 2.389 259 H HA -0.091 4.451 4.556 -0.022 0.000 0.299 259 H C 2.462 177.799 175.328 0.015 0.000 1.081 259 H CA 1.259 57.314 56.048 0.011 0.000 1.345 259 H CB -0.350 29.429 29.762 0.028 0.000 1.393 259 H HN 0.541 nan 8.280 nan 0.000 0.520 260 G N 0.639 109.513 108.800 0.124 0.000 2.418 260 G HA2 -0.213 3.734 3.960 -0.022 0.000 0.217 260 G HA3 -0.213 3.734 3.960 -0.022 0.000 0.217 260 G C 1.993 176.913 174.900 0.034 0.000 1.158 260 G CA 0.945 46.087 45.100 0.070 0.000 0.771 260 G HN 0.459 nan 8.290 nan 0.000 0.545 261 A N 0.283 123.110 122.820 0.012 0.000 1.933 261 A HA 0.047 4.353 4.320 -0.022 0.000 0.218 261 A C 2.359 179.939 177.584 -0.006 0.000 1.175 261 A CA 1.624 53.658 52.037 -0.006 0.000 0.628 261 A CB -0.419 18.572 19.000 -0.016 0.000 0.814 261 A HN 0.374 nan 8.150 nan 0.000 0.444 262 L N -0.641 120.572 121.223 -0.018 0.000 2.017 262 L HA -0.085 4.242 4.340 -0.022 0.000 0.208 262 L C 2.463 179.336 176.870 0.005 0.000 1.073 262 L CA 2.231 57.056 54.840 -0.025 0.000 0.745 262 L CB -0.474 41.540 42.059 -0.075 0.000 0.894 262 L HN 0.381 nan 8.230 nan 0.000 0.432 263 R N -0.781 119.736 120.500 0.029 0.000 2.120 263 R HA -0.085 4.242 4.340 -0.022 0.000 0.234 263 R C 2.007 178.332 176.300 0.041 0.000 1.123 263 R CA 1.655 57.781 56.100 0.044 0.000 0.975 263 R CB -0.341 29.999 30.300 0.067 0.000 0.866 263 R HN 0.387 nan 8.270 nan 0.000 0.446 264 M N -1.219 118.400 119.600 0.033 0.000 2.595 264 M HA 0.187 4.654 4.480 -0.022 0.000 0.248 264 M C 0.981 177.294 176.300 0.022 0.000 1.119 264 M CA 0.941 56.260 55.300 0.030 0.000 1.079 264 M CB 0.502 33.112 32.600 0.017 0.000 1.472 264 M HN 0.427 nan 8.290 nan 0.000 0.501 265 G N 0.707 109.518 108.800 0.018 0.000 2.148 265 G HA2 -0.260 3.687 3.960 -0.022 0.000 0.254 265 G HA3 -0.260 3.687 3.960 -0.022 0.000 0.254 265 G C 0.645 175.552 174.900 0.011 0.000 0.981 265 G CA 0.156 45.265 45.100 0.015 0.000 0.670 265 G HN 0.472 nan 8.290 nan 0.000 0.528 266 L N -0.162 121.065 121.223 0.006 0.000 2.240 266 L HA 0.318 4.645 4.340 -0.022 0.000 0.211 266 L C 1.717 178.591 176.870 0.006 0.000 1.106 266 L CA 1.234 56.076 54.840 0.003 0.000 0.793 266 L CB -0.222 41.833 42.059 -0.007 0.000 0.927 266 L HN 0.631 nan 8.230 nan 0.000 0.446 267 I N -6.417 114.156 120.570 0.004 0.000 2.892 267 I HA 0.315 4.471 4.170 -0.022 0.000 0.306 267 I C 0.529 176.654 176.117 0.013 0.000 1.078 267 I CA -0.842 60.464 61.300 0.009 0.000 1.032 267 I CB 2.015 40.017 38.000 0.004 0.000 1.229 267 I HN -0.425 nan 8.210 nan 0.000 0.435 268 K N -0.118 120.300 120.400 0.031 0.000 2.276 268 K HA 0.184 4.490 4.320 -0.022 0.000 0.198 268 K C 0.324 176.956 176.600 0.054 0.000 1.052 268 K CA 0.628 56.937 56.287 0.037 0.000 0.984 268 K CB -0.191 32.337 32.500 0.047 0.000 0.836 268 K HN 0.706 nan 8.250 nan 0.000 0.490 269 H N -1.019 118.032 119.070 -0.032 0.000 2.637 269 H HA 0.360 4.902 4.556 -0.022 0.000 0.363 269 H C 0.653 175.943 175.328 -0.063 0.000 1.131 269 H CA -0.806 55.217 56.048 -0.042 0.000 1.183 269 H CB 1.816 31.558 29.762 -0.032 0.000 1.637 269 H HN -0.008 nan 8.280 nan 0.000 0.531 270 I N 2.767 123.225 120.570 -0.187 0.000 2.335 270 I HA -0.234 3.923 4.170 -0.022 0.000 0.251 270 I C 1.253 177.400 176.117 0.050 0.000 1.129 270 I CA 1.447 62.670 61.300 -0.129 0.000 1.402 270 I CB -0.052 37.774 38.000 -0.291 0.000 1.069 270 I HN 0.571 nan 8.210 nan 0.000 0.424 271 D N 0.385 120.968 120.400 0.305 0.000 2.310 271 D HA -0.151 4.475 4.640 -0.022 0.000 0.212 271 D C 2.008 178.336 176.300 0.046 0.000 0.965 271 D CA 0.750 54.838 54.000 0.145 0.000 0.879 271 D CB -0.127 40.727 40.800 0.090 0.000 0.921 271 D HN 0.516 nan 8.370 nan 0.000 0.510 272 E N 0.392 120.625 120.200 0.056 0.000 2.204 272 E HA -0.092 4.244 4.350 -0.022 0.000 0.194 272 E C 2.034 178.624 176.600 -0.017 0.000 0.989 272 E CA 0.675 57.077 56.400 0.003 0.000 0.824 272 E CB 0.027 29.737 29.700 0.017 0.000 0.756 272 E HN 0.203 nan 8.360 nan 0.000 0.477 273 A N 1.565 124.378 122.820 -0.011 0.000 1.978 273 A HA -0.177 4.130 4.320 -0.022 0.000 0.220 273 A C 2.400 179.968 177.584 -0.027 0.000 1.170 273 A CA 1.597 53.623 52.037 -0.019 0.000 0.636 273 A CB -0.570 18.419 19.000 -0.018 0.000 0.810 273 A HN 0.307 nan 8.150 nan 0.000 0.448 274 A N -0.714 122.088 122.820 -0.030 0.000 1.940 274 A HA -0.091 4.215 4.320 -0.022 0.000 0.219 274 A C 2.320 179.856 177.584 -0.081 0.000 1.176 274 A CA 2.161 54.173 52.037 -0.043 0.000 0.631 274 A CB -0.611 18.367 19.000 -0.038 0.000 0.814 274 A HN 0.468 nan 8.150 nan 0.000 0.446 275 S N -1.850 113.785 115.700 -0.109 0.000 2.524 275 S HA 0.131 4.587 4.470 -0.022 0.000 0.216 275 S C 1.134 175.609 174.600 -0.209 0.000 0.987 275 S CA -0.141 57.940 58.200 -0.199 0.000 0.909 275 S CB 0.063 63.139 63.200 -0.207 0.000 0.781 275 S HN 0.538 nan 8.310 nan 0.000 0.521 276 R N 1.909 122.350 120.500 -0.099 0.000 2.937 276 R HA 0.236 4.562 4.340 -0.022 0.000 0.264 276 R C 0.545 176.842 176.300 -0.004 0.000 1.334 276 R CA -0.148 55.929 56.100 -0.038 0.000 1.516 276 R CB -0.040 30.253 30.300 -0.012 0.000 1.187 276 R HN 0.124 nan 8.270 nan 0.000 0.609 277 Q N 0.082 119.889 119.800 0.012 0.000 2.302 277 Q HA -0.098 4.229 4.340 -0.022 0.000 0.202 277 Q C 1.115 177.175 176.000 0.101 0.000 0.936 277 Q CA 0.975 56.801 55.803 0.038 0.000 0.886 277 Q CB 0.222 28.973 28.738 0.022 0.000 0.986 277 Q HN 0.622 nan 8.270 nan 0.000 0.487 278 H N 1.162 120.243 119.070 0.018 0.000 2.403 278 H HA 0.007 4.550 4.556 -0.023 0.000 0.298 278 H C 0.065 175.396 175.328 0.004 0.000 1.059 278 H CA 1.512 57.574 56.048 0.024 0.000 1.363 278 H CB 0.315 30.106 29.762 0.047 0.000 1.410 278 H HN 0.129 nan 8.280 nan 0.000 0.528 279 T N -0.751 113.767 114.554 -0.059 0.000 2.893 279 T HA 0.461 4.797 4.350 -0.022 0.000 0.293 279 T C -2.997 171.665 174.700 -0.063 0.000 1.027 279 T CA -2.109 59.911 62.100 -0.135 0.000 0.988 279 T CB 2.995 71.777 68.868 -0.144 0.000 1.043 279 T HN -0.020 nan 8.240 nan 0.000 0.461 280 P HA 0.365 nan 4.420 nan 0.000 0.276 280 P C -0.714 176.505 177.300 -0.135 0.000 1.252 280 P CA -0.669 62.359 63.100 -0.119 0.000 0.802 280 P CB 0.721 32.363 31.700 -0.098 0.000 1.035 281 K N 1.032 121.319 120.400 -0.189 0.000 2.154 281 K HA 0.457 4.764 4.320 -0.022 0.000 0.264 281 K C 0.112 176.585 176.600 -0.211 0.000 1.008 281 K CA -0.651 55.518 56.287 -0.198 0.000 0.937 281 K CB 0.630 32.980 32.500 -0.251 0.000 1.002 281 K HN 0.553 nan 8.250 nan 0.000 0.469 282 I N 0.328 120.796 120.570 -0.171 0.000 2.509 282 I HA 0.514 4.670 4.170 -0.022 0.000 0.293 282 I C -1.239 174.791 176.117 -0.145 0.000 1.020 282 I CA -0.447 60.773 61.300 -0.134 0.000 1.088 282 I CB 1.622 39.623 38.000 0.002 0.000 1.267 282 I HN 0.679 nan 8.210 nan 0.000 0.430 283 A N 6.342 129.092 122.820 -0.117 0.000 2.556 283 A HA 0.803 5.109 4.320 -0.022 0.000 0.294 283 A C -1.512 176.209 177.584 0.227 0.000 1.091 283 A CA -0.494 51.510 52.037 -0.055 0.000 0.704 283 A CB 1.315 20.200 19.000 -0.192 0.000 1.300 283 A HN 0.689 nan 8.150 nan 0.000 0.406 284 F N 0.224 120.236 119.950 0.103 0.000 2.563 284 F HA 0.830 5.344 4.527 -0.021 0.000 0.316 284 F C -0.300 175.576 175.800 0.126 0.000 1.076 284 F CA -1.172 56.929 58.000 0.168 0.000 0.921 284 F CB 1.635 40.775 39.000 0.233 0.000 1.209 284 F HN 0.662 nan 8.300 nan 0.000 0.462 285 V N 0.016 120.083 119.914 0.255 0.000 3.001 285 V HA 1.052 5.159 4.120 -0.022 0.000 0.314 285 V C -0.771 175.406 176.094 0.138 0.000 1.099 285 V CA -0.629 61.728 62.300 0.096 0.000 0.989 285 V CB 1.022 32.856 31.823 0.020 0.000 1.040 285 V HN 1.652 nan 8.190 nan 0.000 0.434 286 A N 3.198 126.065 122.820 0.078 0.000 2.612 286 A HA 0.981 5.288 4.320 -0.022 0.000 0.293 286 A C -3.285 174.333 177.584 0.057 0.000 1.075 286 A CA -1.586 50.504 52.037 0.090 0.000 0.680 286 A CB 1.607 20.680 19.000 0.122 0.000 1.279 286 A HN 0.723 nan 8.150 nan 0.000 0.411 287 P HA 0.337 nan 4.420 nan 0.000 0.271 287 P C -2.574 174.763 177.300 0.061 0.000 1.233 287 P CA -0.844 62.284 63.100 0.047 0.000 0.789 287 P CB -0.422 31.303 31.700 0.042 0.000 0.951 288 P HA 0.080 nan 4.420 nan 0.000 0.262 288 P C -0.476 176.873 177.300 0.083 0.000 1.182 288 P CA 0.754 63.898 63.100 0.073 0.000 0.761 288 P CB 0.224 31.954 31.700 0.051 0.000 0.795 289 K N 1.756 122.229 120.400 0.123 0.000 2.542 289 K HA 0.373 4.680 4.320 -0.022 0.000 0.259 289 K C -0.806 175.910 176.600 0.193 0.000 0.932 289 K CA -0.537 55.828 56.287 0.130 0.000 0.820 289 K CB 1.396 33.971 32.500 0.126 0.000 1.345 289 K HN 0.251 nan 8.250 nan 0.000 0.432 290 S N 2.377 118.148 115.700 0.119 0.000 2.562 290 S HA 0.279 4.735 4.470 -0.022 0.000 0.281 290 S C -0.961 173.747 174.600 0.179 0.000 1.333 290 S CA -0.083 58.158 58.200 0.069 0.000 1.052 290 S CB -0.009 63.199 63.200 0.013 0.000 0.884 290 S HN 0.504 nan 8.310 nan 0.000 0.506 291 Y N -1.586 118.712 120.300 -0.003 0.000 2.641 291 Y HA 0.692 5.229 4.550 -0.023 0.000 0.333 291 Y C -0.855 175.039 175.900 -0.010 0.000 1.174 291 Y CA -1.666 56.435 58.100 0.002 0.000 1.057 291 Y CB 0.489 38.955 38.460 0.010 0.000 1.322 291 Y HN 0.604 nan 8.280 nan 0.000 0.457 292 A N 2.345 125.231 122.820 0.110 0.000 2.320 292 A HA 0.584 4.890 4.320 -0.022 0.000 0.287 292 A C 0.406 178.088 177.584 0.162 0.000 1.181 292 A CA 0.009 52.065 52.037 0.031 0.000 0.831 292 A CB -0.304 18.722 19.000 0.043 0.000 1.102 292 A HN 1.171 nan 8.150 nan 0.000 0.513 293 S N 2.043 117.768 115.700 0.041 0.000 2.617 293 S HA 0.156 4.613 4.470 -0.022 0.000 0.255 293 S C 1.391 176.052 174.600 0.102 0.000 1.318 293 S CA 0.147 58.432 58.200 0.141 0.000 0.978 293 S CB 0.438 63.653 63.200 0.025 0.000 0.961 293 S HN 1.563 nan 8.310 nan 0.000 0.582 294 S N 0.170 115.932 115.700 0.104 0.000 2.469 294 S HA -0.108 4.349 4.470 -0.022 0.000 0.238 294 S C 1.658 176.281 174.600 0.038 0.000 0.998 294 S CA 0.878 59.121 58.200 0.072 0.000 0.957 294 S CB -1.071 62.179 63.200 0.084 0.000 0.764 294 S HN 1.076 nan 8.310 nan 0.000 0.514 295 S N -0.069 115.644 115.700 0.021 0.000 2.575 295 S HA 0.493 4.949 4.470 -0.022 0.000 0.215 295 S C 1.580 176.171 174.600 -0.015 0.000 0.966 295 S CA 0.373 58.569 58.200 -0.008 0.000 0.911 295 S CB -0.339 62.844 63.200 -0.027 0.000 0.780 295 S HN 1.378 nan 8.310 nan 0.000 0.514 296 G N 1.180 109.977 108.800 -0.005 0.000 2.176 296 G HA2 -0.288 3.659 3.960 -0.022 0.000 0.253 296 G HA3 -0.288 3.659 3.960 -0.022 0.000 0.253 296 G C -0.038 174.841 174.900 -0.035 0.000 0.979 296 G CA 0.247 45.340 45.100 -0.012 0.000 0.641 296 G HN 0.690 nan 8.290 nan 0.000 0.530 297 K N 1.366 121.734 120.400 -0.054 0.000 2.322 297 K HA 0.455 4.762 4.320 -0.022 0.000 0.283 297 K C 0.162 176.685 176.600 -0.128 0.000 1.042 297 K CA -0.037 56.199 56.287 -0.085 0.000 0.958 297 K CB 0.295 32.739 32.500 -0.094 0.000 0.984 297 K HN 0.055 nan 8.250 nan 0.000 0.473 298 T N 3.160 117.635 114.554 -0.132 0.000 2.799 298 T HA 0.104 4.440 4.350 -0.022 0.000 0.296 298 T C -0.392 174.150 174.700 -0.264 0.000 0.947 298 T CA -0.445 61.548 62.100 -0.179 0.000 1.141 298 T CB 0.595 69.391 68.868 -0.120 0.000 0.891 298 T HN 0.251 nan 8.240 nan 0.000 0.533 299 V N 3.927 123.565 119.914 -0.460 0.000 2.348 299 V HA 0.514 4.621 4.120 -0.022 0.000 0.270 299 V C 0.684 176.560 176.094 -0.364 0.000 1.037 299 V CA -1.031 60.961 62.300 -0.515 0.000 0.872 299 V CB 0.535 31.785 31.823 -0.955 0.000 1.002 299 V HN 1.069 nan 8.190 nan 0.000 0.464 300 A N 4.206 126.904 122.820 -0.203 0.000 2.371 300 A HA 0.667 4.974 4.320 -0.022 0.000 0.257 300 A C 1.581 179.121 177.584 -0.073 0.000 1.089 300 A CA 0.288 52.256 52.037 -0.114 0.000 0.794 300 A CB 0.681 19.633 19.000 -0.081 0.000 1.029 300 A HN 1.207 nan 8.150 nan 0.000 0.488 301 A N 0.912 123.717 122.820 -0.025 0.000 1.986 301 A HA -0.176 4.131 4.320 -0.022 0.000 0.220 301 A C 1.834 179.417 177.584 -0.001 0.000 1.171 301 A CA 1.866 53.910 52.037 0.011 0.000 0.640 301 A CB -0.498 18.517 19.000 0.025 0.000 0.811 301 A HN 0.945 nan 8.150 nan 0.000 0.451 302 E N -0.278 119.913 120.200 -0.016 0.000 2.347 302 E HA -0.175 4.162 4.350 -0.022 0.000 0.196 302 E C 0.199 176.782 176.600 -0.027 0.000 1.008 302 E CA 1.201 57.590 56.400 -0.017 0.000 0.852 302 E CB -0.397 29.292 29.700 -0.019 0.000 0.783 302 E HN 0.512 nan 8.360 nan 0.000 0.505 303 D N 1.332 121.705 120.400 -0.044 0.000 2.347 303 D HA 0.018 4.645 4.640 -0.022 0.000 0.213 303 D C 0.818 177.089 176.300 -0.049 0.000 0.985 303 D CA 0.647 54.611 54.000 -0.060 0.000 0.879 303 D CB 0.640 41.380 40.800 -0.099 0.000 0.919 303 D HN 0.223 nan 8.370 nan 0.000 0.526 304 V N -2.635 117.266 119.914 -0.021 0.000 3.007 304 V HA 0.411 4.517 4.120 -0.022 0.000 0.311 304 V C 0.190 176.298 176.094 0.023 0.000 1.120 304 V CA -0.837 61.465 62.300 0.004 0.000 0.980 304 V CB 2.676 34.521 31.823 0.037 0.000 1.033 304 V HN -0.316 nan 8.190 nan 0.000 0.429 305 D N 1.623 122.045 120.400 0.037 0.000 2.305 305 D HA 0.260 4.886 4.640 -0.022 0.000 0.206 305 D C 0.449 176.775 176.300 0.044 0.000 0.974 305 D CA 1.569 55.590 54.000 0.035 0.000 0.871 305 D CB 0.956 41.774 40.800 0.030 0.000 0.947 305 D HN 0.746 nan 8.370 nan 0.000 0.516 306 L N -3.295 117.972 121.223 0.074 0.000 2.999 306 L HA 0.439 4.765 4.340 -0.022 0.000 0.274 306 L C -1.975 174.961 176.870 0.111 0.000 1.044 306 L CA -1.104 53.777 54.840 0.069 0.000 0.943 306 L CB 1.541 43.615 42.059 0.026 0.000 1.522 306 L HN -0.351 nan 8.230 nan 0.000 0.400 307 L N 1.688 122.956 121.223 0.075 0.000 2.329 307 L HA 0.848 5.175 4.340 -0.022 0.000 0.279 307 L C -0.933 175.926 176.870 -0.019 0.000 1.014 307 L CA -1.049 53.826 54.840 0.058 0.000 0.814 307 L CB 1.920 43.984 42.059 0.010 0.000 1.257 307 L HN 0.404 nan 8.230 nan 0.000 0.424 308 V N 2.545 122.439 119.914 -0.032 0.000 2.686 308 V HA 0.548 4.655 4.120 -0.022 0.000 0.306 308 V C -0.530 175.406 176.094 -0.263 0.000 1.065 308 V CA -0.728 61.459 62.300 -0.188 0.000 0.894 308 V CB 2.095 33.726 31.823 -0.319 0.000 1.004 308 V HN 0.631 nan 8.190 nan 0.000 0.424 309 R N 2.320 122.467 120.500 -0.589 0.000 2.562 309 R HA 0.908 5.235 4.340 -0.022 0.000 0.298 309 R C -0.480 175.482 176.300 -0.563 0.000 0.961 309 R CA -0.148 55.546 56.100 -0.677 0.000 0.881 309 R CB 2.026 31.599 30.300 -1.211 0.000 1.159 309 R HN 1.014 nan 8.270 nan 0.000 0.450 310 A N 2.826 125.451 122.820 -0.326 0.000 2.413 310 A HA 0.734 5.040 4.320 -0.022 0.000 0.307 310 A C -1.474 175.996 177.584 -0.190 0.000 1.087 310 A CA -0.620 51.265 52.037 -0.252 0.000 0.750 310 A CB 1.036 19.886 19.000 -0.249 0.000 1.296 310 A HN 0.465 nan 8.150 nan 0.000 0.423 311 L N 0.810 121.912 121.223 -0.201 0.000 2.343 311 L HA 0.719 5.046 4.340 -0.022 0.000 0.275 311 L C 0.577 177.401 176.870 -0.077 0.000 1.056 311 L CA 0.108 54.852 54.840 -0.159 0.000 0.804 311 L CB 1.913 43.820 42.059 -0.252 0.000 1.203 311 L HN 0.629 nan 8.230 nan 0.000 0.440 312 S N 3.321 119.025 115.700 0.006 0.000 2.614 312 S HA 0.599 5.056 4.470 -0.022 0.000 0.288 312 S C -0.021 174.618 174.600 0.065 0.000 1.137 312 S CA -0.483 57.752 58.200 0.058 0.000 0.992 312 S CB 0.604 63.896 63.200 0.154 0.000 1.026 312 S HN 0.583 nan 8.310 nan 0.000 0.486 313 M N 2.732 122.373 119.600 0.069 0.000 2.393 313 M HA -0.187 4.280 4.480 -0.022 0.000 0.201 313 M C 0.991 177.310 176.300 0.032 0.000 0.403 313 M CA 1.420 56.755 55.300 0.058 0.000 0.471 313 M CB -2.802 29.836 32.600 0.062 0.000 1.669 313 M HN 1.508 nan 8.290 nan 0.000 0.864 314 G N -1.129 107.682 108.800 0.018 0.000 2.175 314 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.244 314 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.244 314 G C 0.133 175.035 174.900 0.004 0.000 0.982 314 G CA 0.535 45.644 45.100 0.015 0.000 0.641 314 G HN 0.432 nan 8.290 nan 0.000 0.527 315 K N -0.578 119.815 120.400 -0.011 0.000 2.477 315 K HA 0.576 4.882 4.320 -0.022 0.000 0.255 315 K C -0.447 176.123 176.600 -0.049 0.000 0.952 315 K CA -1.190 55.085 56.287 -0.020 0.000 0.826 315 K CB 2.404 34.907 32.500 0.003 0.000 1.331 315 K HN 0.231 nan 8.250 nan 0.000 0.437 316 L N 3.278 124.458 121.223 -0.071 0.000 2.513 316 L HA 0.017 4.344 4.340 -0.022 0.000 0.272 316 L C 0.603 177.476 176.870 0.004 0.000 1.187 316 L CA 0.441 55.238 54.840 -0.071 0.000 0.895 316 L CB -0.099 41.919 42.059 -0.069 0.000 1.147 316 L HN 0.445 nan 8.230 nan 0.000 0.483 317 H N 3.524 122.546 119.070 -0.080 0.000 2.790 317 H HA -0.015 4.527 4.556 -0.023 0.000 0.358 317 H C 0.695 176.006 175.328 -0.029 0.000 1.103 317 H CA 0.856 56.878 56.048 -0.043 0.000 1.426 317 H CB 0.797 30.495 29.762 -0.107 0.000 1.424 317 H HN 0.966 nan 8.280 nan 0.000 0.599 318 H N 2.490 121.338 119.070 -0.369 0.000 2.495 318 H HA 0.192 4.734 4.556 -0.023 0.000 0.287 318 H C 0.447 175.782 175.328 0.011 0.000 1.033 318 H CA 0.867 56.820 56.048 -0.158 0.000 1.307 318 H CB 0.410 30.052 29.762 -0.201 0.000 1.401 318 H HN 0.507 nan 8.280 nan 0.000 0.555 319 A N -0.018 122.586 122.820 -0.360 0.000 2.254 319 A HA 0.632 4.939 4.320 -0.022 0.000 0.186 319 A C -0.696 176.723 177.584 -0.274 0.000 1.413 319 A CA -0.057 51.782 52.037 -0.330 0.000 1.742 319 A CB 0.490 19.157 19.000 -0.555 0.000 2.016 319 A HN 0.242 nan 8.150 nan 0.000 0.796 320 M N 0.185 119.531 119.600 -0.424 0.000 2.322 320 M HA 0.698 5.164 4.480 -0.022 0.000 0.286 320 M C -1.781 174.196 176.300 -0.539 0.000 1.111 320 M CA -0.670 54.382 55.300 -0.414 0.000 0.941 320 M CB 1.353 33.888 32.600 -0.110 0.000 1.671 320 M HN 0.519 nan 8.290 nan 0.000 0.470 321 M N 3.042 122.188 119.600 -0.757 0.000 2.249 321 M HA 0.316 4.782 4.480 -0.022 0.000 0.340 321 M C 1.489 177.641 176.300 -0.246 0.000 1.166 321 M CA 0.806 55.815 55.300 -0.485 0.000 1.115 321 M CB 0.232 32.587 32.600 -0.409 0.000 1.606 321 M HN 0.873 nan 8.290 nan 0.000 0.448 322 G N 0.805 109.515 108.800 -0.149 0.000 2.418 322 G HA2 -0.222 3.725 3.960 -0.022 0.000 0.217 322 G HA3 -0.222 3.725 3.960 -0.022 0.000 0.217 322 G C 1.470 176.253 174.900 -0.196 0.000 1.158 322 G CA 1.293 46.340 45.100 -0.088 0.000 0.771 322 G HN 0.827 nan 8.290 nan 0.000 0.545 323 T N -0.349 114.083 114.554 -0.204 0.000 2.788 323 T HA 0.112 4.448 4.350 -0.022 0.000 0.268 323 T C 2.561 177.106 174.700 -0.259 0.000 1.044 323 T CA 1.751 63.694 62.100 -0.261 0.000 1.139 323 T CB -0.418 68.334 68.868 -0.192 0.000 0.867 323 T HN 0.344 nan 8.240 nan 0.000 0.454 324 A N 1.783 124.464 122.820 -0.232 0.000 1.969 324 A HA 0.411 4.718 4.320 -0.022 0.000 0.218 324 A C 2.798 180.276 177.584 -0.177 0.000 1.169 324 A CA 1.611 53.518 52.037 -0.216 0.000 0.635 324 A CB -1.288 17.557 19.000 -0.257 0.000 0.810 324 A HN 0.736 nan 8.150 nan 0.000 0.445 325 A N -0.437 122.290 122.820 -0.155 0.000 1.933 325 A HA 0.003 4.310 4.320 -0.022 0.000 0.218 325 A C 2.190 179.712 177.584 -0.103 0.000 1.175 325 A CA 1.731 53.741 52.037 -0.045 0.000 0.628 325 A CB -0.835 18.246 19.000 0.136 0.000 0.814 325 A HN 0.370 nan 8.150 nan 0.000 0.444 326 V N -0.157 119.604 119.914 -0.254 0.000 2.343 326 V HA -0.252 3.854 4.120 -0.022 0.000 0.247 326 V C 3.046 179.036 176.094 -0.173 0.000 1.051 326 V CA 1.920 64.029 62.300 -0.317 0.000 1.036 326 V CB -1.240 30.212 31.823 -0.617 0.000 0.654 326 V HN 0.612 nan 8.190 nan 0.000 0.451 327 A N -0.120 122.625 122.820 -0.125 0.000 1.902 327 A HA -0.170 4.136 4.320 -0.022 0.000 0.217 327 A C 2.178 179.800 177.584 0.064 0.000 1.181 327 A CA 1.906 53.950 52.037 0.011 0.000 0.623 327 A CB -0.523 18.513 19.000 0.060 0.000 0.818 327 A HN 0.511 nan 8.150 nan 0.000 0.443 328 I N -0.369 120.191 120.570 -0.016 0.000 2.142 328 I HA -0.196 3.960 4.170 -0.022 0.000 0.240 328 I C 2.767 178.765 176.117 -0.198 0.000 1.078 328 I CA 1.247 62.389 61.300 -0.265 0.000 1.343 328 I CB -0.714 36.985 38.000 -0.501 0.000 1.046 328 I HN 0.380 nan 8.210 nan 0.000 0.405 329 G N 0.093 108.837 108.800 -0.094 0.000 2.446 329 G HA2 -0.246 3.701 3.960 -0.022 0.000 0.217 329 G HA3 -0.246 3.701 3.960 -0.022 0.000 0.217 329 G C 1.658 176.514 174.900 -0.075 0.000 1.168 329 G CA 1.571 46.645 45.100 -0.044 0.000 0.771 329 G HN 0.309 nan 8.290 nan 0.000 0.551 330 T N 1.707 116.212 114.554 -0.081 0.000 2.674 330 T HA 0.017 4.353 4.350 -0.022 0.000 0.265 330 T C 2.826 177.474 174.700 -0.088 0.000 1.039 330 T CA 1.627 63.678 62.100 -0.081 0.000 1.150 330 T CB -0.460 68.356 68.868 -0.086 0.000 0.864 330 T HN 0.375 nan 8.240 nan 0.000 0.427 331 A N 1.437 124.202 122.820 -0.092 0.000 1.933 331 A HA 0.158 4.464 4.320 -0.022 0.000 0.218 331 A C 2.615 180.120 177.584 -0.132 0.000 1.175 331 A CA 1.778 53.771 52.037 -0.072 0.000 0.628 331 A CB -1.032 17.874 19.000 -0.158 0.000 0.814 331 A HN 0.512 nan 8.150 nan 0.000 0.444 332 A N -0.325 122.391 122.820 -0.173 0.000 1.972 332 A HA 0.212 4.519 4.320 -0.022 0.000 0.219 332 A C 2.320 179.811 177.584 -0.154 0.000 1.169 332 A CA 1.753 53.697 52.037 -0.155 0.000 0.635 332 A CB -0.714 18.211 19.000 -0.125 0.000 0.810 332 A HN 1.048 nan 8.150 nan 0.000 0.446 333 A N -0.854 121.864 122.820 -0.170 0.000 2.167 333 A HA 0.278 4.584 4.320 -0.022 0.000 0.214 333 A C 0.668 177.982 177.584 -0.451 0.000 1.151 333 A CA 0.332 52.218 52.037 -0.252 0.000 0.735 333 A CB -0.148 18.730 19.000 -0.204 0.000 0.802 333 A HN 0.321 nan 8.150 nan 0.000 0.467 334 I N 0.975 121.340 120.570 -0.341 0.000 2.306 334 I HA 0.271 4.427 4.170 -0.022 0.000 0.288 334 I C -2.819 173.140 176.117 -0.264 0.000 1.036 334 I CA -3.144 57.900 61.300 -0.427 0.000 1.221 334 I CB 0.411 38.361 38.000 -0.083 0.000 1.385 334 I HN -0.095 nan 8.210 nan 0.000 0.472 335 P HA 0.156 nan 4.420 nan 0.000 0.261 335 P C 0.986 178.255 177.300 -0.052 0.000 1.183 335 P CA 0.813 63.860 63.100 -0.089 0.000 0.761 335 P CB 0.639 32.351 31.700 0.020 0.000 0.785 336 G N 1.621 110.388 108.800 -0.056 0.000 2.238 336 G HA2 -0.211 3.736 3.960 -0.022 0.000 0.217 336 G HA3 -0.211 3.736 3.960 -0.022 0.000 0.217 336 G C 0.400 175.253 174.900 -0.077 0.000 0.996 336 G CA 0.147 45.213 45.100 -0.056 0.000 0.632 336 G HN 0.781 nan 8.290 nan 0.000 0.503 337 T N -0.272 114.229 114.554 -0.089 0.000 2.856 337 T HA 0.569 4.906 4.350 -0.022 0.000 0.306 337 T C 1.838 176.504 174.700 -0.057 0.000 1.062 337 T CA 0.109 62.170 62.100 -0.065 0.000 1.083 337 T CB 1.061 69.921 68.868 -0.014 0.000 0.984 337 T HN 0.305 nan 8.240 nan 0.000 0.542 338 L N 1.590 122.795 121.223 -0.029 0.000 2.079 338 L HA -0.105 4.222 4.340 -0.022 0.000 0.210 338 L C 2.842 179.653 176.870 -0.098 0.000 1.081 338 L CA 0.949 55.774 54.840 -0.025 0.000 0.752 338 L CB -0.760 41.327 42.059 0.047 0.000 0.896 338 L HN 0.620 nan 8.230 nan 0.000 0.433 339 V N 0.062 119.842 119.914 -0.222 0.000 2.307 339 V HA -0.295 3.812 4.120 -0.022 0.000 0.245 339 V C 2.370 178.350 176.094 -0.191 0.000 1.045 339 V CA 2.095 64.199 62.300 -0.327 0.000 1.024 339 V CB -0.800 30.658 31.823 -0.609 0.000 0.651 339 V HN 0.589 nan 8.190 nan 0.000 0.449 340 N N 0.469 119.077 118.700 -0.153 0.000 2.104 340 N HA -0.177 4.549 4.740 -0.022 0.000 0.190 340 N C 1.875 177.341 175.510 -0.073 0.000 1.024 340 N CA 1.750 54.735 53.050 -0.109 0.000 0.853 340 N CB -0.096 38.327 38.487 -0.106 0.000 1.008 340 N HN 0.460 nan 8.380 nan 0.000 0.424 341 L N 0.676 121.863 121.223 -0.061 0.000 2.093 341 L HA -0.046 4.281 4.340 -0.022 0.000 0.208 341 L C 2.737 179.592 176.870 -0.024 0.000 1.085 341 L CA 0.994 55.814 54.840 -0.034 0.000 0.755 341 L CB -0.514 41.532 42.059 -0.022 0.000 0.904 341 L HN 0.161 nan 8.230 nan 0.000 0.435 342 A N 0.198 122.998 122.820 -0.033 0.000 1.978 342 A HA -0.119 4.187 4.320 -0.022 0.000 0.220 342 A C 2.228 179.804 177.584 -0.013 0.000 1.170 342 A CA 1.684 53.712 52.037 -0.016 0.000 0.636 342 A CB -0.510 18.475 19.000 -0.025 0.000 0.810 342 A HN 0.392 nan 8.150 nan 0.000 0.448 343 A N -2.020 120.782 122.820 -0.030 0.000 2.337 343 A HA 0.450 4.757 4.320 -0.022 0.000 0.227 343 A C 1.570 179.146 177.584 -0.014 0.000 1.259 343 A CA 1.040 53.066 52.037 -0.018 0.000 0.870 343 A CB -0.846 18.136 19.000 -0.029 0.000 0.927 343 A HN 1.830 nan 8.150 nan 0.000 0.497 344 G N -2.367 106.426 108.800 -0.012 0.000 2.176 344 G HA2 0.270 4.216 3.960 -0.022 0.000 0.232 344 G HA3 0.270 4.216 3.960 -0.022 0.000 0.232 344 G C 1.307 176.201 174.900 -0.010 0.000 0.986 344 G CA 0.303 45.399 45.100 -0.006 0.000 0.643 344 G HN 2.377 nan 8.290 nan 0.000 0.522 345 G N -1.169 107.619 108.800 -0.020 0.000 2.829 345 G HA2 0.486 4.432 3.960 -0.022 0.000 0.628 345 G HA3 0.486 4.432 3.960 -0.022 0.000 0.628 345 G C 1.254 176.143 174.900 -0.018 0.000 1.412 345 G CA 1.039 46.127 45.100 -0.021 0.000 0.864 345 G HN 2.699 nan 8.290 nan 0.000 0.544 346 G N -0.927 107.865 108.800 -0.012 0.000 2.757 346 G HA2 0.249 4.196 3.960 -0.022 0.000 0.638 346 G HA3 0.249 4.196 3.960 -0.022 0.000 0.638 346 G C -0.135 174.750 174.900 -0.026 0.000 1.344 346 G CA 0.505 45.605 45.100 0.000 0.000 0.855 346 G HN 1.404 nan 8.290 nan 0.000 0.537 347 E N 0.418 120.615 120.200 -0.004 0.000 2.392 347 E HA 0.445 4.781 4.350 -0.022 0.000 0.264 347 E C 0.098 176.667 176.600 -0.052 0.000 1.024 347 E CA 0.322 56.696 56.400 -0.044 0.000 0.903 347 E CB 0.589 30.313 29.700 0.040 0.000 0.963 347 E HN 0.449 nan 8.360 nan 0.000 0.432 348 K N 2.164 122.507 120.400 -0.095 0.000 2.581 348 K HA 0.136 4.443 4.320 -0.022 0.000 0.249 348 K C -0.311 176.251 176.600 -0.064 0.000 0.966 348 K CA -0.283 55.965 56.287 -0.065 0.000 0.811 348 K CB 1.669 34.127 32.500 -0.070 0.000 1.223 348 K HN 0.409 nan 8.250 nan 0.000 0.438 349 E N 0.940 121.124 120.200 -0.026 0.000 2.385 349 E HA 0.086 4.422 4.350 -0.022 0.000 0.194 349 E C -0.031 176.568 176.600 -0.001 0.000 1.013 349 E CA 0.098 56.492 56.400 -0.010 0.000 0.866 349 E CB 0.651 30.357 29.700 0.010 0.000 0.832 349 E HN 0.542 nan 8.360 nan 0.000 0.500 350 A N 0.383 123.203 122.820 -0.001 0.000 2.608 350 A HA 0.545 4.852 4.320 -0.022 0.000 0.292 350 A C -1.270 176.325 177.584 0.018 0.000 1.066 350 A CA -0.796 51.251 52.037 0.016 0.000 0.676 350 A CB 1.438 20.453 19.000 0.025 0.000 1.277 350 A HN 0.044 nan 8.150 nan 0.000 0.413 351 V N -1.400 118.541 119.914 0.044 0.000 2.925 351 V HA 0.849 4.956 4.120 -0.022 0.000 0.311 351 V C -0.415 175.732 176.094 0.088 0.000 1.104 351 V CA -0.913 61.424 62.300 0.063 0.000 0.954 351 V CB 1.742 33.609 31.823 0.072 0.000 1.022 351 V HN 1.100 nan 8.190 nan 0.000 0.427 352 R N 3.000 123.531 120.500 0.051 0.000 2.255 352 R HA 0.687 5.014 4.340 -0.022 0.000 0.326 352 R C -1.169 175.160 176.300 0.049 0.000 0.986 352 R CA -0.516 55.575 56.100 -0.016 0.000 0.847 352 R CB 1.164 31.431 30.300 -0.055 0.000 1.111 352 R HN 0.862 nan 8.270 nan 0.000 0.452 353 F N 0.962 120.913 119.950 0.003 0.000 2.507 353 F HA 0.718 5.232 4.527 -0.022 0.000 0.327 353 F C 0.106 175.908 175.800 0.004 0.000 1.068 353 F CA -1.376 56.627 58.000 0.005 0.000 0.965 353 F CB 1.309 40.309 39.000 0.001 0.000 1.192 353 F HN 0.462 nan 8.300 nan 0.000 0.476 354 G N 1.220 110.152 108.800 0.219 0.000 2.329 354 G HA2 0.504 4.451 3.960 -0.022 0.000 0.309 354 G HA3 0.504 4.451 3.960 -0.022 0.000 0.309 354 G C -1.251 173.775 174.900 0.211 0.000 1.110 354 G CA -0.442 44.754 45.100 0.160 0.000 0.923 354 G HN 1.043 nan 8.290 nan 0.000 0.430 355 H N 0.907 120.106 119.070 0.214 0.000 2.713 355 H HA 0.612 5.154 4.556 -0.023 0.000 0.340 355 H C -2.181 173.201 175.328 0.090 0.000 1.271 355 H CA -2.523 53.596 56.048 0.118 0.000 1.306 355 H CB 0.852 30.715 29.762 0.169 0.000 1.839 355 H HN 0.134 nan 8.280 nan 0.000 0.627 356 P HA -0.107 nan 4.420 nan 0.000 0.218 356 P C 0.624 178.060 177.300 0.228 0.000 1.146 356 P CA 1.761 64.952 63.100 0.153 0.000 0.813 356 P CB 0.172 31.930 31.700 0.096 0.000 0.778 357 S N -1.978 113.923 115.700 0.335 0.000 2.556 357 S HA 0.445 4.902 4.470 -0.022 0.000 0.216 357 S C 1.015 175.637 174.600 0.037 0.000 0.970 357 S CA 0.493 58.823 58.200 0.217 0.000 0.912 357 S CB 0.124 63.487 63.200 0.272 0.000 0.790 357 S HN 0.378 nan 8.310 nan 0.000 0.504 358 G N 1.247 109.916 108.800 -0.218 0.000 2.217 358 G HA2 0.064 4.011 3.960 -0.022 0.000 0.173 358 G HA3 0.064 4.011 3.960 -0.022 0.000 0.173 358 G C -0.460 174.011 174.900 -0.715 0.000 1.324 358 G CA -0.277 44.610 45.100 -0.355 0.000 1.225 358 G HN 0.561 nan 8.290 nan 0.000 0.494 359 T N -1.754 112.493 114.554 -0.511 0.000 2.924 359 T HA 0.792 5.129 4.350 -0.022 0.000 0.291 359 T C -1.126 173.364 174.700 -0.350 0.000 1.045 359 T CA -0.395 61.430 62.100 -0.459 0.000 1.015 359 T CB 2.095 70.797 68.868 -0.277 0.000 1.103 359 T HN 1.836 nan 8.240 nan 0.000 0.496 360 L N 0.970 121.875 121.223 -0.531 0.000 2.464 360 L HA 0.640 4.967 4.340 -0.022 0.000 0.266 360 L C -0.583 175.985 176.870 -0.503 0.000 0.965 360 L CA -0.723 53.831 54.840 -0.476 0.000 0.833 360 L CB 2.214 43.974 42.059 -0.497 0.000 1.296 360 L HN 0.931 nan 8.230 nan 0.000 0.405 361 R N 3.622 124.007 120.500 -0.191 0.000 2.312 361 R HA 0.780 5.107 4.340 -0.022 0.000 0.311 361 R C -1.775 174.539 176.300 0.023 0.000 1.004 361 R CA -0.467 55.592 56.100 -0.068 0.000 0.902 361 R CB 1.651 31.941 30.300 -0.017 0.000 1.073 361 R HN 0.590 nan 8.270 nan 0.000 0.457 362 V N 3.899 123.865 119.914 0.087 0.000 2.709 362 V HA 0.766 4.873 4.120 -0.022 0.000 0.308 362 V C -0.651 175.493 176.094 0.083 0.000 1.062 362 V CA -0.354 62.016 62.300 0.116 0.000 0.901 362 V CB 1.878 33.809 31.823 0.179 0.000 1.003 362 V HN 0.921 nan 8.190 nan 0.000 0.425 363 G N 4.288 113.132 108.800 0.073 0.000 2.416 363 G HA2 0.837 4.783 3.960 -0.022 0.000 0.329 363 G HA3 0.837 4.783 3.960 -0.022 0.000 0.329 363 G C -0.768 174.161 174.900 0.048 0.000 1.173 363 G CA -0.222 44.910 45.100 0.053 0.000 0.929 363 G HN 1.602 nan 8.290 nan 0.000 0.475 364 A N 0.888 123.722 122.820 0.025 0.000 2.497 364 A HA 0.744 5.051 4.320 -0.022 0.000 0.280 364 A C -0.128 177.460 177.584 0.006 0.000 1.065 364 A CA -0.187 51.860 52.037 0.017 0.000 0.781 364 A CB 0.876 19.870 19.000 -0.009 0.000 1.289 364 A HN 1.479 nan 8.150 nan 0.000 0.415 365 Q N 1.027 120.846 119.800 0.032 0.000 2.361 365 Q HA 0.658 4.985 4.340 -0.022 0.000 0.250 365 Q C 0.113 176.149 176.000 0.059 0.000 1.023 365 Q CA -0.056 55.773 55.803 0.042 0.000 0.915 365 Q CB 0.801 nan 28.738 nan 0.000 1.238 365 Q HN 2.288 nan 8.270 nan 0.000 0.451 366 A N 1.955 124.794 122.820 0.031 0.000 2.290 366 A HA 0.782 5.088 4.320 -0.022 0.000 0.310 366 A C 0.244 178.052 177.584 0.374 0.000 1.202 366 A CA 0.041 52.143 52.037 0.109 0.000 0.837 366 A CB 0.712 19.587 19.000 -0.208 0.000 1.139 366 A HN 1.948 nan 8.150 nan 0.000 0.509 367 V N 0.535 120.732 119.914 0.472 0.000 2.876 367 V HA 0.565 4.671 4.120 -0.022 0.000 0.312 367 V C -0.581 175.661 176.094 0.248 0.000 1.085 367 V CA -0.982 61.556 62.300 0.398 0.000 0.945 367 V CB 1.807 33.745 31.823 0.191 0.000 1.017 367 V HN 0.829 nan 8.190 nan 0.000 0.428 368 Q N 1.772 121.514 119.800 -0.097 0.000 2.288 368 Q HA 0.610 4.937 4.340 -0.022 0.000 0.254 368 Q C 0.070 175.994 176.000 -0.127 0.000 0.932 368 Q CA 0.614 56.216 55.803 -0.334 0.000 0.902 368 Q CB 1.549 29.956 28.738 -0.551 0.000 1.203 368 Q HN 1.168 nan 8.270 nan 0.000 0.415 369 E N 1.418 121.558 120.200 -0.099 0.000 2.278 369 E HA 0.273 4.609 4.350 -0.022 0.000 0.272 369 E C -0.093 176.473 176.600 -0.057 0.000 0.890 369 E CA -0.724 55.647 56.400 -0.048 0.000 0.770 369 E CB 1.100 30.800 29.700 0.001 0.000 1.212 369 E HN 0.665 nan 8.360 nan 0.000 0.415 370 N N 0.746 119.415 118.700 -0.053 0.000 2.721 370 N HA -0.186 4.540 4.740 -0.022 0.000 0.249 370 N C 1.088 176.556 175.510 -0.070 0.000 1.072 370 N CA 2.698 55.720 53.050 -0.047 0.000 0.710 370 N CB -1.451 37.023 38.487 -0.022 0.000 0.993 370 N HN 2.136 nan 8.380 nan 0.000 0.547 371 G N -1.754 106.975 108.800 -0.118 0.000 2.153 371 G HA2 -0.287 3.660 3.960 -0.022 0.000 0.252 371 G HA3 -0.287 3.660 3.960 -0.022 0.000 0.252 371 G C -0.459 174.327 174.900 -0.190 0.000 0.994 371 G CA 0.696 45.702 45.100 -0.157 0.000 0.698 371 G HN 0.565 nan 8.290 nan 0.000 0.521 372 E N -1.281 118.813 120.200 -0.178 0.000 2.317 372 E HA 0.432 4.769 4.350 -0.022 0.000 0.270 372 E C -0.560 175.973 176.600 -0.111 0.000 0.885 372 E CA -1.001 55.328 56.400 -0.117 0.000 0.760 372 E CB 1.085 30.788 29.700 0.005 0.000 1.227 372 E HN 0.286 nan 8.360 nan 0.000 0.434 373 W N 1.747 123.089 121.300 0.070 0.000 2.253 373 W HA 0.187 4.833 4.660 -0.022 0.000 0.322 373 W C 0.727 177.290 176.519 0.074 0.000 1.342 373 W CA 0.027 57.417 57.345 0.076 0.000 1.218 373 W CB 0.880 30.402 29.460 0.103 0.000 1.205 373 W HN 0.267 nan 8.180 nan 0.000 0.551 374 T N -0.172 114.597 114.554 0.359 0.000 2.861 374 T HA 0.633 4.969 4.350 -0.022 0.000 0.287 374 T C -1.128 173.696 174.700 0.206 0.000 1.003 374 T CA -0.983 61.249 62.100 0.220 0.000 0.977 374 T CB 1.407 70.362 68.868 0.145 0.000 0.996 374 T HN 0.092 nan 8.240 nan 0.000 0.448 375 V N 4.673 124.668 119.914 0.135 0.000 2.334 375 V HA 0.288 4.395 4.120 -0.022 0.000 0.281 375 V C 1.024 177.170 176.094 0.087 0.000 1.016 375 V CA -0.672 61.685 62.300 0.097 0.000 0.832 375 V CB 0.530 32.382 31.823 0.049 0.000 0.999 375 V HN 0.915 nan 8.190 nan 0.000 0.439 376 I N 3.623 124.248 120.570 0.091 0.000 2.202 376 I HA -0.044 4.113 4.170 -0.022 0.000 0.242 376 I C 1.105 177.276 176.117 0.089 0.000 1.091 376 I CA 1.425 62.777 61.300 0.087 0.000 1.368 376 I CB -0.150 37.900 38.000 0.083 0.000 1.058 376 I HN 0.757 nan 8.210 nan 0.000 0.410 377 K N -0.308 120.146 120.400 0.090 0.000 2.597 377 K HA 0.772 5.079 4.320 -0.022 0.000 0.282 377 K C -1.642 175.023 176.600 0.108 0.000 0.975 377 K CA -0.967 55.387 56.287 0.111 0.000 0.867 377 K CB 1.599 34.167 32.500 0.113 0.000 1.465 377 K HN -0.153 nan 8.250 nan 0.000 0.417 378 A N 2.203 125.114 122.820 0.152 0.000 2.342 378 A HA 0.779 5.086 4.320 -0.022 0.000 0.323 378 A C -0.457 177.271 177.584 0.240 0.000 1.125 378 A CA -1.017 51.103 52.037 0.138 0.000 0.785 378 A CB 0.479 19.510 19.000 0.052 0.000 1.221 378 A HN 0.784 nan 8.150 nan 0.000 0.463 379 I N 0.051 120.730 120.570 0.182 0.000 2.608 379 I HA 0.893 5.050 4.170 -0.022 0.000 0.295 379 I C -0.595 175.630 176.117 0.179 0.000 1.049 379 I CA -0.989 60.429 61.300 0.196 0.000 1.063 379 I CB 2.093 40.171 38.000 0.131 0.000 1.248 379 I HN 0.885 nan 8.210 nan 0.000 0.424 380 M N 2.760 122.480 119.600 0.200 0.000 2.682 380 M HA 0.619 5.086 4.480 -0.022 0.000 0.272 380 M C -1.709 174.669 176.300 0.129 0.000 1.232 380 M CA -0.549 54.849 55.300 0.163 0.000 0.849 380 M CB 2.255 34.965 32.600 0.184 0.000 1.695 380 M HN 0.477 nan 8.290 nan 0.000 0.481 381 S N 1.201 116.970 115.700 0.115 0.000 2.451 381 S HA 0.783 5.239 4.470 -0.022 0.000 0.301 381 S C -0.608 174.080 174.600 0.147 0.000 1.116 381 S CA -0.913 57.312 58.200 0.042 0.000 1.093 381 S CB 1.139 64.279 63.200 -0.101 0.000 1.017 381 S HN 0.575 nan 8.310 nan 0.000 0.482 382 R N 1.107 121.656 120.500 0.082 0.000 3.150 382 R HA 0.773 5.099 4.340 -0.022 0.000 0.236 382 R C -0.354 176.023 176.300 0.127 0.000 1.469 382 R CA -0.880 55.316 56.100 0.160 0.000 1.045 382 R CB 0.497 30.863 30.300 0.110 0.000 1.481 382 R HN 0.756 nan 8.270 nan 0.000 0.506 383 S N -1.446 114.336 115.700 0.138 0.000 2.638 383 S HA 0.897 5.354 4.470 -0.022 0.000 0.274 383 S C -1.389 173.242 174.600 0.051 0.000 1.157 383 S CA -0.493 57.768 58.200 0.101 0.000 0.826 383 S CB 2.340 65.659 63.200 0.198 0.000 1.139 383 S HN 0.845 nan 8.310 nan 0.000 0.474 384 A N 0.802 123.631 122.820 0.015 0.000 2.594 384 A HA 0.953 5.259 4.320 -0.022 0.000 0.295 384 A C -1.027 176.532 177.584 -0.041 0.000 1.071 384 A CA -1.080 50.941 52.037 -0.027 0.000 0.685 384 A CB 1.477 20.434 19.000 -0.070 0.000 1.285 384 A HN 1.379 nan 8.150 nan 0.000 0.405 385 R N 0.260 120.719 120.500 -0.068 0.000 2.629 385 R HA 0.663 4.990 4.340 -0.022 0.000 0.266 385 R C -1.653 174.582 176.300 -0.110 0.000 1.051 385 R CA -0.846 55.210 56.100 -0.074 0.000 0.895 385 R CB 1.182 31.460 30.300 -0.037 0.000 1.246 385 R HN 0.399 nan 8.270 nan 0.000 0.459 386 V N 3.855 123.707 119.914 -0.102 0.000 2.572 386 V HA 0.052 4.159 4.120 -0.022 0.000 0.291 386 V C 1.171 177.228 176.094 -0.061 0.000 1.039 386 V CA 0.094 62.337 62.300 -0.095 0.000 1.055 386 V CB 0.862 32.639 31.823 -0.077 0.000 0.969 386 V HN 0.697 nan 8.190 nan 0.000 0.482 387 L N 3.719 124.913 121.223 -0.048 0.000 2.362 387 L HA 0.414 4.740 4.340 -0.022 0.000 0.204 387 L C 0.581 177.500 176.870 0.081 0.000 1.060 387 L CA 0.651 55.496 54.840 0.008 0.000 0.827 387 L CB 0.187 42.231 42.059 -0.024 0.000 1.027 387 L HN 0.562 nan 8.230 nan 0.000 0.474 388 M N 0.124 119.798 119.600 0.124 0.000 2.413 388 M HA 0.303 4.770 4.480 -0.022 0.000 0.287 388 M C -1.969 174.380 176.300 0.081 0.000 1.186 388 M CA -0.386 54.981 55.300 0.112 0.000 0.927 388 M CB 2.926 35.616 32.600 0.150 0.000 1.715 388 M HN 0.074 nan 8.290 nan 0.000 0.478 389 E N 2.824 123.043 120.200 0.031 0.000 2.331 389 E HA 0.857 5.194 4.350 -0.022 0.000 0.275 389 E C -0.573 176.006 176.600 -0.035 0.000 0.895 389 E CA -0.664 55.729 56.400 -0.011 0.000 0.753 389 E CB 2.664 32.342 29.700 -0.037 0.000 1.216 389 E HN 0.864 nan 8.360 nan 0.000 0.434 390 G N 1.964 110.693 108.800 -0.119 0.000 2.198 390 G HA2 0.115 4.062 3.960 -0.022 0.000 0.057 390 G HA3 0.115 4.062 3.960 -0.022 0.000 0.057 390 G C -1.567 173.050 174.900 -0.472 0.000 0.803 390 G CA -0.618 44.373 45.100 -0.181 0.000 1.140 390 G HN 0.388 nan 8.290 nan 0.000 0.405 391 F N 1.117 121.099 119.950 0.054 0.000 2.561 391 F HA 0.608 5.123 4.527 -0.019 0.000 0.313 391 F C 0.538 176.375 175.800 0.063 0.000 1.126 391 F CA -0.855 57.187 58.000 0.071 0.000 0.918 391 F CB 2.345 41.384 39.000 0.065 0.000 1.199 391 F HN 0.452 nan 8.300 nan 0.000 0.444 392 V N 0.849 120.904 119.914 0.235 0.000 2.785 392 V HA 0.682 4.789 4.120 -0.022 0.000 0.300 392 V C -0.248 175.962 176.094 0.194 0.000 1.062 392 V CA -0.839 61.568 62.300 0.177 0.000 1.029 392 V CB 1.427 33.350 31.823 0.167 0.000 1.024 392 V HN 0.801 nan 8.190 nan 0.000 0.477 393 R N 1.946 122.523 120.500 0.128 0.000 2.670 393 R HA 0.851 5.177 4.340 -0.022 0.000 0.289 393 R C -1.122 175.226 176.300 0.079 0.000 0.965 393 R CA -0.651 55.510 56.100 0.101 0.000 0.899 393 R CB 2.260 32.603 30.300 0.070 0.000 1.173 393 R HN 0.936 nan 8.270 nan 0.000 0.456 394 V N -0.594 119.363 119.914 0.071 0.000 3.078 394 V HA 0.596 4.703 4.120 -0.022 0.000 0.311 394 V C -2.781 173.342 176.094 0.049 0.000 1.138 394 V CA -3.091 59.242 62.300 0.055 0.000 1.007 394 V CB 2.154 34.009 31.823 0.052 0.000 1.045 394 V HN 0.527 nan 8.190 nan 0.000 0.432 395 P HA 0.098 nan 4.420 nan 0.000 0.266 395 P C -0.567 176.760 177.300 0.046 0.000 1.193 395 P CA -0.028 63.104 63.100 0.053 0.000 0.770 395 P CB 0.317 32.055 31.700 0.063 0.000 0.836 396 K N 4.239 124.665 120.400 0.045 0.000 2.472 396 K HA 0.065 4.372 4.320 -0.022 0.000 0.280 396 K C -1.709 174.906 176.600 0.024 0.000 1.028 396 K CA -0.945 55.361 56.287 0.031 0.000 1.045 396 K CB -0.571 31.945 32.500 0.027 0.000 0.902 396 K HN 0.330 nan 8.250 nan 0.000 0.478 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.105 63.100 0.009 0.000 0.800 397 P CB 0.000 31.701 31.700 0.002 0.000 0.726