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 1pjt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDHLPIFCQL RDRDCLIVGG GDVAERKARL LLEAGARLTV NALTFIPQFT DATA SEQUENCE VWANEGMLTL VEGPFDETLL DSCWLAIAAT DDDTVNQRVS DAAESRRIFC DATA SEQUENCE NVVDAPKAAS FIMPSIIDRS PLMVAVSAGG TSPVLARLLR EKLESLLPQH DATA SEQUENCE LGQVARYAGQ LRARVKKQFA TMGERRRFWE KFFVNDRLAQ SLANADEKAV DATA SEQUENCE NATTERLFSE PLDHRGEVVL VGAGPGDAGL LTLKGLQQIQ QADIVVYDRL DATA SEQUENCE VSDDIMNLVR RDADRVFVGK RAXXHCVPQE EINQILLREA QKGKRVVRLK DATA SEQUENCE GGDPFIFGRG GEELETLCHA GIPFSVVPGI TAASGCSAYS GIPLTHRDYA DATA SEQUENCE QSVRLVTGHL KTGGELDWEN LAAEKQTLVF YMGLNQAATI QEKLIAFGMQ DATA SEQUENCE ADMPVALVEN GTSVKQRVVH GVLTQLGELA QQVESPALII VGRVVALRDK DATA SEQUENCE LNWFSNH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.626 32.600 0.042 0.000 1.302 2 D N 0.911 121.379 120.400 0.113 0.000 2.380 2 D HA 0.173 4.813 4.640 0.000 0.000 0.212 2 D C -0.256 176.114 176.300 0.116 0.000 1.021 2 D CA 0.736 54.816 54.000 0.132 0.000 0.884 2 D CB 0.286 41.203 40.800 0.196 0.000 1.001 2 D HN 0.549 nan 8.370 nan 0.000 0.506 3 H N -0.519 118.572 119.070 0.034 0.000 2.589 3 H HA 0.516 5.072 4.556 0.000 0.000 0.351 3 H C -1.383 173.961 175.328 0.026 0.000 1.074 3 H CA -1.038 55.033 56.048 0.039 0.000 1.203 3 H CB 1.891 31.678 29.762 0.042 0.000 1.558 3 H HN -0.023 nan 8.280 nan 0.000 0.522 4 L N 6.076 127.357 121.223 0.097 0.000 2.265 4 L HA 0.471 4.811 4.340 0.000 0.000 0.288 4 L C -2.233 174.665 176.870 0.047 0.000 1.058 4 L CA -1.455 53.417 54.840 0.054 0.000 0.809 4 L CB 0.596 42.668 42.059 0.021 0.000 1.179 4 L HN 0.517 nan 8.230 nan 0.000 0.429 5 P HA 0.420 nan 4.420 nan 0.000 0.292 5 P C -1.168 176.180 177.300 0.081 0.000 1.287 5 P CA -0.373 62.777 63.100 0.083 0.000 0.800 5 P CB 1.357 33.130 31.700 0.121 0.000 0.945 6 I N -1.068 119.562 120.570 0.100 0.000 2.865 6 I HA 0.576 4.746 4.170 0.000 0.000 0.302 6 I C -1.433 174.886 176.117 0.337 0.000 1.140 6 I CA -1.340 60.033 61.300 0.121 0.000 1.021 6 I CB 2.164 40.153 38.000 -0.018 0.000 1.233 6 I HN -0.069 nan 8.210 nan 0.000 0.427 7 F N 3.729 123.624 119.950 -0.091 0.000 2.361 7 F HA 0.510 5.037 4.527 0.000 0.000 0.364 7 F C 0.104 175.850 175.800 -0.091 0.000 1.117 7 F CA -1.361 56.585 58.000 -0.091 0.000 1.071 7 F CB 1.287 40.246 39.000 -0.069 0.000 1.188 7 F HN 0.530 nan 8.300 nan 0.000 0.464 8 C N 3.090 122.400 119.300 0.017 0.000 2.401 8 C HA 0.393 4.853 4.460 0.000 0.000 0.365 8 C C 0.365 175.320 174.990 -0.058 0.000 1.250 8 C CA -0.859 58.137 59.018 -0.036 0.000 2.131 8 C CB 0.913 28.596 27.740 -0.096 0.000 2.445 8 C HN 0.524 nan 8.230 nan 0.000 0.550 9 Q N 1.869 121.622 119.800 -0.077 0.000 2.349 9 Q HA 0.361 4.701 4.340 0.000 0.000 0.254 9 Q C 0.129 176.020 176.000 -0.181 0.000 0.980 9 Q CA 0.216 55.955 55.803 -0.107 0.000 0.924 9 Q CB 0.903 29.580 28.738 -0.103 0.000 1.209 9 Q HN 0.775 nan 8.270 nan 0.000 0.445 10 L N 2.278 123.404 121.223 -0.162 0.000 2.664 10 L HA 0.274 4.614 4.340 0.000 0.000 0.233 10 L C 0.562 177.321 176.870 -0.184 0.000 1.113 10 L CA -0.149 54.574 54.840 -0.195 0.000 0.896 10 L CB 0.252 42.225 42.059 -0.144 0.000 1.163 10 L HN 0.348 nan 8.230 nan 0.000 0.497 11 R N 2.264 122.676 120.500 -0.147 0.000 2.486 11 R HA -0.107 4.233 4.340 0.000 0.000 0.304 11 R C -0.118 176.098 176.300 -0.141 0.000 0.913 11 R CA 0.449 56.476 56.100 -0.120 0.000 1.124 11 R CB -0.215 30.029 30.300 -0.093 0.000 0.891 11 R HN 0.218 nan 8.270 nan 0.000 0.410 12 D N 1.413 121.743 120.400 -0.116 0.000 2.751 12 D HA -0.226 4.414 4.640 0.000 0.000 0.233 12 D C -0.407 175.805 176.300 -0.148 0.000 1.149 12 D CA 1.207 55.144 54.000 -0.105 0.000 0.682 12 D CB -0.470 40.284 40.800 -0.077 0.000 1.068 12 D HN 0.535 nan 8.370 nan 0.000 0.429 13 R N 0.484 120.860 120.500 -0.207 0.000 2.514 13 R HA 0.216 4.556 4.340 0.000 0.000 0.301 13 R C -0.437 175.777 176.300 -0.143 0.000 0.962 13 R CA -0.817 55.086 56.100 -0.329 0.000 0.882 13 R CB 1.211 31.128 30.300 -0.638 0.000 1.143 13 R HN -0.140 nan 8.270 nan 0.000 0.452 14 D N 2.074 122.476 120.400 0.004 0.000 2.401 14 D HA 0.069 4.709 4.640 0.000 0.000 0.254 14 D C -0.553 175.849 176.300 0.170 0.000 1.192 14 D CA 0.481 54.555 54.000 0.124 0.000 0.885 14 D CB 0.454 41.381 40.800 0.212 0.000 1.147 14 D HN 0.327 nan 8.370 nan 0.000 0.478 15 C N 2.873 122.239 119.300 0.110 0.000 2.626 15 C HA 0.607 5.067 4.460 0.000 0.000 0.310 15 C C -0.330 174.732 174.990 0.119 0.000 1.191 15 C CA -0.923 58.175 59.018 0.132 0.000 1.517 15 C CB 1.227 29.022 27.740 0.092 0.000 2.102 15 C HN 0.540 nan 8.230 nan 0.000 0.479 16 L N 3.235 124.544 121.223 0.143 0.000 2.334 16 L HA 0.806 5.146 4.340 0.000 0.000 0.276 16 L C -0.978 175.971 176.870 0.132 0.000 1.014 16 L CA -0.231 54.691 54.840 0.136 0.000 0.815 16 L CB 0.964 43.120 42.059 0.161 0.000 1.268 16 L HN 0.670 nan 8.230 nan 0.000 0.428 17 I N 4.826 125.468 120.570 0.121 0.000 2.466 17 I HA 0.417 4.587 4.170 0.000 0.000 0.289 17 I C -1.093 175.083 176.117 0.100 0.000 1.026 17 I CA -0.856 60.510 61.300 0.110 0.000 1.078 17 I CB 2.194 40.272 38.000 0.130 0.000 1.249 17 I HN 0.267 nan 8.210 nan 0.000 0.429 18 V N 5.292 125.241 119.914 0.060 0.000 2.370 18 V HA 0.914 5.035 4.120 0.000 0.000 0.283 18 V C 0.314 176.411 176.094 0.004 0.000 1.023 18 V CA -0.315 62.006 62.300 0.035 0.000 0.857 18 V CB 0.893 32.689 31.823 -0.044 0.000 0.985 18 V HN 1.042 nan 8.190 nan 0.000 0.443 19 G N 3.280 112.074 108.800 -0.008 0.000 2.348 19 G HA2 0.417 4.377 3.960 0.000 0.000 0.606 19 G HA3 0.417 4.377 3.960 0.000 0.000 0.606 19 G C -0.070 174.801 174.900 -0.048 0.000 1.466 19 G CA -0.238 44.846 45.100 -0.027 0.000 0.950 19 G HN 1.116 nan 8.290 nan 0.000 0.657 20 G N -0.512 108.245 108.800 -0.070 0.000 4.110 20 G HA2 0.685 4.645 3.960 0.000 0.000 0.292 20 G HA3 0.685 4.645 3.960 0.000 0.000 0.292 20 G C 0.646 175.694 174.900 0.247 0.000 1.020 20 G CA 1.106 46.173 45.100 -0.055 0.000 0.808 20 G HN 1.367 nan 8.290 nan 0.000 0.474 21 G N -0.370 108.565 108.800 0.225 0.000 2.606 21 G HA2 0.345 4.305 3.960 0.000 0.000 0.262 21 G HA3 0.345 4.305 3.960 0.000 0.000 0.262 21 G C 0.412 175.470 174.900 0.263 0.000 1.394 21 G CA -0.185 45.044 45.100 0.214 0.000 1.044 21 G HN -0.001 nan 8.290 nan 0.000 0.553 22 D N -1.009 119.484 120.400 0.156 0.000 2.178 22 D HA -0.119 4.521 4.640 0.000 0.000 0.202 22 D C 2.622 178.993 176.300 0.118 0.000 0.974 22 D CA 0.767 54.838 54.000 0.118 0.000 0.841 22 D CB 0.197 41.036 40.800 0.065 0.000 0.953 22 D HN 0.053 nan 8.370 nan 0.000 0.478 23 V N 1.715 121.696 119.914 0.111 0.000 2.427 23 V HA -0.186 3.934 4.120 0.000 0.000 0.248 23 V C 2.605 178.782 176.094 0.138 0.000 1.051 23 V CA 1.616 63.972 62.300 0.094 0.000 1.048 23 V CB -0.551 31.311 31.823 0.064 0.000 0.666 23 V HN 0.153 nan 8.190 nan 0.000 0.456 24 A N -0.499 122.444 122.820 0.205 0.000 1.930 24 A HA -0.216 4.104 4.320 0.000 0.000 0.217 24 A C 2.311 180.144 177.584 0.416 0.000 1.175 24 A CA 1.665 53.885 52.037 0.305 0.000 0.627 24 A CB -0.419 18.795 19.000 0.358 0.000 0.815 24 A HN 0.489 nan 8.150 nan 0.000 0.443 25 E N 0.362 120.774 120.200 0.355 0.000 2.204 25 E HA -0.159 4.191 4.350 0.000 0.000 0.194 25 E C 2.095 178.789 176.600 0.156 0.000 0.989 25 E CA 0.873 57.371 56.400 0.163 0.000 0.824 25 E CB -0.109 29.594 29.700 0.005 0.000 0.756 25 E HN 0.673 nan 8.360 nan 0.000 0.477 26 R N 0.022 120.598 120.500 0.127 0.000 2.075 26 R HA -0.026 4.314 4.340 0.000 0.000 0.226 26 R C 2.355 178.698 176.300 0.072 0.000 1.114 26 R CA 1.074 57.227 56.100 0.088 0.000 0.972 26 R CB -0.047 30.292 30.300 0.064 0.000 0.869 26 R HN -0.120 nan 8.270 nan 0.000 0.437 27 K N 0.802 121.255 120.400 0.088 0.000 2.097 27 K HA -0.017 4.303 4.320 0.000 0.000 0.206 27 K C 1.887 178.511 176.600 0.039 0.000 1.049 27 K CA 1.508 57.838 56.287 0.073 0.000 0.933 27 K CB -0.341 32.218 32.500 0.098 0.000 0.717 27 K HN 0.179 nan 8.250 nan 0.000 0.442 28 A N 0.437 123.286 122.820 0.048 0.000 1.898 28 A HA -0.150 4.170 4.320 0.000 0.000 0.216 28 A C 2.172 179.588 177.584 -0.280 0.000 1.181 28 A CA 1.595 53.576 52.037 -0.092 0.000 0.620 28 A CB -0.426 18.550 19.000 -0.040 0.000 0.819 28 A HN 0.260 nan 8.150 nan 0.000 0.442 29 R N -0.900 119.507 120.500 -0.154 0.000 2.083 29 R HA -0.144 4.196 4.340 0.000 0.000 0.237 29 R C 2.045 178.290 176.300 -0.090 0.000 1.137 29 R CA 1.756 57.801 56.100 -0.092 0.000 0.951 29 R CB -0.423 29.946 30.300 0.115 0.000 0.851 29 R HN 0.421 nan 8.270 nan 0.000 0.434 30 L N 0.733 121.926 121.223 -0.050 0.000 1.976 30 L HA -0.135 4.205 4.340 0.000 0.000 0.209 30 L C 2.075 178.898 176.870 -0.077 0.000 1.071 30 L CA 1.588 56.398 54.840 -0.049 0.000 0.746 30 L CB -0.692 41.352 42.059 -0.024 0.000 0.890 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 L N -0.900 120.279 121.223 -0.074 0.000 2.081 31 L HA -0.265 4.075 4.340 0.000 0.000 0.212 31 L C 2.395 179.188 176.870 -0.129 0.000 1.080 31 L CA 1.686 56.476 54.840 -0.083 0.000 0.754 31 L CB -0.663 41.363 42.059 -0.055 0.000 0.893 31 L HN 0.276 nan 8.230 nan 0.000 0.433 32 L N -1.355 119.752 121.223 -0.193 0.000 2.093 32 L HA -0.197 4.143 4.340 0.000 0.000 0.208 32 L C 2.283 179.065 176.870 -0.146 0.000 1.085 32 L CA 1.092 55.794 54.840 -0.230 0.000 0.755 32 L CB -0.455 41.358 42.059 -0.410 0.000 0.904 32 L HN 0.296 nan 8.230 nan 0.000 0.435 33 E N 0.026 120.160 120.200 -0.111 0.000 2.409 33 E HA -0.128 4.222 4.350 0.000 0.000 0.198 33 E C 1.837 178.393 176.600 -0.072 0.000 1.024 33 E CA 0.780 57.137 56.400 -0.072 0.000 0.861 33 E CB 0.004 29.673 29.700 -0.052 0.000 0.788 33 E HN 0.456 nan 8.360 nan 0.000 0.521 34 A N -0.018 122.749 122.820 -0.088 0.000 2.308 34 A HA 0.343 4.663 4.320 0.000 0.000 0.217 34 A C 1.648 179.178 177.584 -0.091 0.000 1.216 34 A CA 0.554 52.538 52.037 -0.088 0.000 0.864 34 A CB -0.039 18.902 19.000 -0.098 0.000 0.902 34 A HN 0.271 nan 8.150 nan 0.000 0.499 35 G N -1.274 107.470 108.800 -0.094 0.000 2.143 35 G HA2 0.072 4.032 3.960 0.000 0.000 0.248 35 G HA3 0.072 4.032 3.960 0.000 0.000 0.248 35 G C 0.489 175.327 174.900 -0.102 0.000 0.991 35 G CA 0.369 45.414 45.100 -0.092 0.000 0.689 35 G HN 1.576 nan 8.290 nan 0.000 0.522 36 A N -0.330 122.426 122.820 -0.107 0.000 2.466 36 A HA 0.587 4.907 4.320 0.000 0.000 0.238 36 A C 0.927 178.458 177.584 -0.087 0.000 1.074 36 A CA 0.701 52.678 52.037 -0.099 0.000 0.774 36 A CB 0.206 19.159 19.000 -0.079 0.000 1.015 36 A HN 0.758 nan 8.150 nan 0.000 0.498 37 R N 1.809 122.268 120.500 -0.068 0.000 2.593 37 R HA 0.321 4.661 4.340 0.000 0.000 0.282 37 R C -1.028 175.259 176.300 -0.022 0.000 1.300 37 R CA -0.448 55.626 56.100 -0.044 0.000 1.221 37 R CB -0.273 30.009 30.300 -0.030 0.000 1.157 37 R HN 0.593 nan 8.270 nan 0.000 0.555 38 L N 3.100 124.300 121.223 -0.039 0.000 2.290 38 L HA 0.305 4.645 4.340 0.000 0.000 0.284 38 L C -0.703 176.170 176.870 0.004 0.000 1.078 38 L CA 0.643 55.471 54.840 -0.020 0.000 0.815 38 L CB 1.751 43.771 42.059 -0.064 0.000 1.162 38 L HN 0.402 nan 8.230 nan 0.000 0.435 39 T N 4.652 119.228 114.554 0.036 0.000 2.792 39 T HA 0.600 4.950 4.350 0.000 0.000 0.280 39 T C -0.817 173.923 174.700 0.067 0.000 0.990 39 T CA -0.417 61.710 62.100 0.045 0.000 0.960 39 T CB 1.402 70.305 68.868 0.058 0.000 0.939 39 T HN 0.304 nan 8.240 nan 0.000 0.439 40 V N 4.288 124.233 119.914 0.052 0.000 2.409 40 V HA 0.457 4.577 4.120 0.000 0.000 0.291 40 V C 0.066 176.266 176.094 0.177 0.000 1.020 40 V CA -1.027 61.319 62.300 0.077 0.000 0.848 40 V CB 1.449 33.249 31.823 -0.039 0.000 0.990 40 V HN 0.869 nan 8.190 nan 0.000 0.430 41 N N 3.073 121.883 118.700 0.183 0.000 2.424 41 N HA 0.768 5.508 4.740 0.000 0.000 0.271 41 N C -0.636 174.930 175.510 0.092 0.000 0.985 41 N CA -0.072 53.093 53.050 0.191 0.000 0.921 41 N CB 1.514 40.111 38.487 0.184 0.000 1.149 41 N HN 0.921 nan 8.380 nan 0.000 0.492 42 A N 3.224 125.998 122.820 -0.076 0.000 2.601 42 A HA 0.296 4.616 4.320 0.000 0.000 0.291 42 A C 0.229 177.520 177.584 -0.488 0.000 1.075 42 A CA -0.640 51.180 52.037 -0.361 0.000 0.671 42 A CB 0.736 19.373 19.000 -0.604 0.000 1.277 42 A HN 0.639 nan 8.150 nan 0.000 0.417 43 L N -0.195 120.817 121.223 -0.352 0.000 2.072 43 L HA 0.070 4.410 4.340 0.000 0.000 0.205 43 L C 1.175 177.825 176.870 -0.367 0.000 1.079 43 L CA 2.035 56.715 54.840 -0.266 0.000 0.752 43 L CB 0.140 42.105 42.059 -0.156 0.000 0.906 43 L HN 0.808 nan 8.230 nan 0.000 0.436 44 T N -1.575 112.693 114.554 -0.478 0.000 2.916 44 T HA 0.507 4.857 4.350 0.000 0.000 0.305 44 T C -1.226 173.145 174.700 -0.548 0.000 1.119 44 T CA -0.567 61.286 62.100 -0.413 0.000 1.008 44 T CB 1.035 69.808 68.868 -0.159 0.000 1.129 44 T HN -0.168 nan 8.240 nan 0.000 0.480 45 F N 2.975 122.924 119.950 -0.002 0.000 2.575 45 F HA 0.687 5.214 4.527 0.000 0.000 0.330 45 F C 0.590 176.482 175.800 0.155 0.000 1.056 45 F CA -1.356 56.665 58.000 0.034 0.000 0.964 45 F CB 1.195 40.202 39.000 0.012 0.000 1.258 45 F HN 0.549 nan 8.300 nan 0.000 0.484 46 I N -0.713 120.168 120.570 0.518 0.000 2.664 46 I HA 0.478 4.648 4.170 0.000 0.000 0.308 46 I C -2.133 174.132 176.117 0.247 0.000 0.984 46 I CA -2.117 59.364 61.300 0.302 0.000 1.213 46 I CB 1.045 39.184 38.000 0.231 0.000 1.379 46 I HN 0.308 nan 8.210 nan 0.000 0.501 47 P HA -0.319 nan 4.420 nan 0.000 0.222 47 P C 1.461 178.711 177.300 -0.084 0.000 1.159 47 P CA 1.796 64.903 63.100 0.012 0.000 0.920 47 P CB 0.005 31.683 31.700 -0.036 0.000 0.793 48 Q N -1.068 118.597 119.800 -0.225 0.000 2.156 48 Q HA -0.217 4.123 4.340 0.000 0.000 0.211 48 Q C 1.870 177.514 176.000 -0.594 0.000 0.995 48 Q CA 1.945 57.397 55.803 -0.585 0.000 0.877 48 Q CB -1.259 27.006 28.738 -0.788 0.000 0.920 48 Q HN 0.267 nan 8.270 nan 0.000 0.416 49 F N -0.854 119.041 119.950 -0.091 0.000 2.186 49 F HA -0.156 4.371 4.527 0.000 0.000 0.299 49 F C 2.310 178.105 175.800 -0.007 0.000 1.090 49 F CA 1.538 59.590 58.000 0.087 0.000 1.307 49 F CB -0.484 38.545 39.000 0.048 0.000 1.019 49 F HN 0.063 nan 8.300 nan 0.000 0.489 50 T N -0.373 114.258 114.554 0.128 0.000 2.867 50 T HA -0.126 4.224 4.350 0.000 0.000 0.268 50 T C 2.168 176.879 174.700 0.019 0.000 1.057 50 T CA 1.094 63.228 62.100 0.057 0.000 1.136 50 T CB -0.468 68.432 68.868 0.053 0.000 0.874 50 T HN -0.006 nan 8.240 nan 0.000 0.466 51 V N 0.412 120.287 119.914 -0.066 0.000 2.220 51 V HA -0.184 3.936 4.120 0.000 0.000 0.246 51 V C 2.343 178.437 176.094 -0.000 0.000 1.049 51 V CA 1.499 63.731 62.300 -0.113 0.000 1.003 51 V CB -0.721 30.919 31.823 -0.304 0.000 0.634 51 V HN 0.543 nan 8.190 nan 0.000 0.444 52 W N 0.188 121.468 121.300 -0.032 0.000 2.302 52 W HA -0.287 4.373 4.660 0.000 0.000 0.320 52 W C 2.791 179.301 176.519 -0.016 0.000 1.241 52 W CA 2.342 59.670 57.345 -0.028 0.000 1.264 52 W CB -1.476 27.964 29.460 -0.033 0.000 1.154 52 W HN 0.364 nan 8.180 nan 0.000 0.483 53 A N 0.238 123.199 122.820 0.236 0.000 1.902 53 A HA -0.214 4.106 4.320 0.000 0.000 0.217 53 A C 1.608 179.236 177.584 0.073 0.000 1.181 53 A CA 1.691 53.793 52.037 0.109 0.000 0.623 53 A CB -1.299 17.725 19.000 0.040 0.000 0.818 53 A HN 0.481 nan 8.150 nan 0.000 0.443 54 N N 0.438 119.175 118.700 0.062 0.000 2.466 54 N HA 0.047 4.787 4.740 0.000 0.000 0.211 54 N C -0.094 175.441 175.510 0.043 0.000 1.256 54 N CA 0.661 53.734 53.050 0.039 0.000 0.840 54 N CB -0.013 38.487 38.487 0.021 0.000 1.079 54 N HN 0.836 nan 8.380 nan 0.000 0.466 55 E N -1.742 118.498 120.200 0.066 0.000 3.315 55 E HA 0.113 4.463 4.350 0.000 0.000 0.153 55 E C 0.288 176.931 176.600 0.070 0.000 0.934 55 E CA -0.598 55.841 56.400 0.065 0.000 1.426 55 E CB -0.291 29.453 29.700 0.074 0.000 1.048 55 E HN 0.022 nan 8.360 nan 0.000 0.422 56 G N 2.054 110.889 108.800 0.058 0.000 2.390 56 G HA2 -0.304 3.656 3.960 0.000 0.000 0.299 56 G HA3 -0.304 3.656 3.960 0.000 0.000 0.299 56 G C 0.812 175.734 174.900 0.035 0.000 1.002 56 G CA 1.120 46.245 45.100 0.041 0.000 0.979 56 G HN 0.349 nan 8.290 nan 0.000 0.513 57 M N -1.760 117.874 119.600 0.058 0.000 2.466 57 M HA 0.317 4.797 4.480 0.000 0.000 0.265 57 M C 1.049 177.316 176.300 -0.054 0.000 1.122 57 M CA 1.294 56.594 55.300 -0.000 0.000 1.157 57 M CB -0.656 31.959 32.600 0.025 0.000 1.352 57 M HN 0.638 nan 8.290 nan 0.000 0.464 58 L N -3.700 117.521 121.223 -0.004 0.000 2.801 58 L HA 0.683 5.023 4.340 0.000 0.000 0.264 58 L C -0.668 176.204 176.870 0.005 0.000 1.086 58 L CA -0.722 54.108 54.840 -0.017 0.000 0.920 58 L CB 1.065 43.104 42.059 -0.033 0.000 1.529 58 L HN -0.308 nan 8.230 nan 0.000 0.399 59 T N 1.305 115.855 114.554 -0.006 0.000 2.855 59 T HA 0.807 5.157 4.350 0.000 0.000 0.281 59 T C -0.516 174.154 174.700 -0.050 0.000 1.007 59 T CA -0.322 61.770 62.100 -0.013 0.000 1.009 59 T CB 1.169 70.040 68.868 0.004 0.000 0.983 59 T HN 0.531 nan 8.240 nan 0.000 0.455 60 L N 2.363 123.533 121.223 -0.088 0.000 2.334 60 L HA 0.754 5.094 4.340 0.000 0.000 0.276 60 L C -0.803 176.079 176.870 0.021 0.000 1.014 60 L CA -1.081 53.650 54.840 -0.181 0.000 0.815 60 L CB 2.015 43.799 42.059 -0.458 0.000 1.268 60 L HN 0.339 nan 8.230 nan 0.000 0.428 61 V N 1.757 121.777 119.914 0.177 0.000 2.454 61 V HA 0.168 4.288 4.120 0.000 0.000 0.267 61 V C -0.187 176.074 176.094 0.278 0.000 0.993 61 V CA -0.571 61.837 62.300 0.180 0.000 0.836 61 V CB 1.256 33.147 31.823 0.113 0.000 1.055 61 V HN 0.737 nan 8.190 nan 0.000 0.452 62 E N 3.000 123.378 120.200 0.295 0.000 2.257 62 E HA 0.563 4.913 4.350 0.000 0.000 0.278 62 E C 0.500 177.120 176.600 0.033 0.000 1.049 62 E CA 0.781 57.274 56.400 0.156 0.000 0.876 62 E CB 0.852 30.681 29.700 0.216 0.000 1.035 62 E HN 0.908 nan 8.360 nan 0.000 0.419 63 G N 4.247 113.024 108.800 -0.038 0.000 2.356 63 G HA2 0.011 3.971 3.960 0.000 0.000 0.288 63 G HA3 0.011 3.971 3.960 0.000 0.000 0.288 63 G C -2.983 171.907 174.900 -0.016 0.000 1.302 63 G CA -0.888 44.198 45.100 -0.023 0.000 0.887 63 G HN 0.462 nan 8.290 nan 0.000 0.521 64 P HA 0.343 nan 4.420 nan 0.000 0.274 64 P C -0.146 177.205 177.300 0.086 0.000 1.246 64 P CA -0.400 62.723 63.100 0.039 0.000 0.795 64 P CB 0.677 32.394 31.700 0.028 0.000 1.006 65 F N 1.706 121.642 119.950 -0.024 0.000 2.569 65 F HA -0.058 4.469 4.527 0.000 0.000 0.395 65 F C 0.586 176.383 175.800 -0.004 0.000 1.028 65 F CA 0.147 58.140 58.000 -0.012 0.000 1.158 65 F CB -0.044 38.948 39.000 -0.012 0.000 1.023 65 F HN 0.159 nan 8.300 nan 0.000 0.547 66 D N 6.470 126.558 120.400 -0.520 0.000 2.456 66 D HA 0.024 4.664 4.640 0.000 0.000 0.219 66 D C 1.000 176.790 176.300 -0.850 0.000 1.126 66 D CA -0.047 53.634 54.000 -0.532 0.000 0.890 66 D CB 0.910 41.578 40.800 -0.221 0.000 1.025 66 D HN 0.849 nan 8.370 nan 0.000 0.511 67 E N 1.687 121.304 120.200 -0.972 0.000 2.171 67 E HA -0.241 4.109 4.350 0.000 0.000 0.197 67 E C 1.477 177.912 176.600 -0.275 0.000 0.997 67 E CA 1.620 57.622 56.400 -0.662 0.000 0.810 67 E CB 0.288 29.790 29.700 -0.331 0.000 0.738 67 E HN 0.563 nan 8.360 nan 0.000 0.467 68 T N -0.955 113.469 114.554 -0.216 0.000 3.007 68 T HA -0.131 4.219 4.350 0.000 0.000 0.270 68 T C 1.713 176.367 174.700 -0.078 0.000 1.107 68 T CA 0.539 62.572 62.100 -0.111 0.000 1.118 68 T CB -0.161 68.654 68.868 -0.088 0.000 0.889 68 T HN 0.094 nan 8.240 nan 0.000 0.506 69 L N 0.176 121.335 121.223 -0.108 0.000 2.450 69 L HA 0.304 4.644 4.340 0.000 0.000 0.224 69 L C 2.010 178.901 176.870 0.035 0.000 1.149 69 L CA 1.083 55.906 54.840 -0.028 0.000 0.816 69 L CB -0.542 41.504 42.059 -0.022 0.000 0.932 69 L HN 0.401 nan 8.230 nan 0.000 0.449 70 L N -2.119 119.125 121.223 0.034 0.000 2.513 70 L HA 0.025 4.365 4.340 0.000 0.000 0.222 70 L C 1.753 178.645 176.870 0.036 0.000 1.096 70 L CA -0.118 54.767 54.840 0.075 0.000 0.857 70 L CB -0.382 41.744 42.059 0.113 0.000 1.026 70 L HN 0.087 nan 8.230 nan 0.000 0.469 71 D N 0.853 121.258 120.400 0.008 0.000 2.218 71 D HA -0.223 4.417 4.640 0.000 0.000 0.194 71 D C 1.652 177.946 176.300 -0.011 0.000 1.007 71 D CA 2.091 56.086 54.000 -0.009 0.000 0.879 71 D CB -0.041 40.751 40.800 -0.014 0.000 0.918 71 D HN 0.426 nan 8.370 nan 0.000 0.449 72 S N -1.457 114.255 115.700 0.020 0.000 2.741 72 S HA 0.261 4.731 4.470 0.000 0.000 0.247 72 S C 0.157 174.817 174.600 0.101 0.000 1.050 72 S CA -0.852 57.370 58.200 0.036 0.000 1.025 72 S CB -0.154 63.087 63.200 0.069 0.000 0.897 72 S HN 0.132 nan 8.310 nan 0.000 0.508 73 C N 1.120 120.466 119.300 0.077 0.000 2.405 73 C HA 0.611 5.071 4.460 0.000 0.000 0.365 73 C C 0.747 175.823 174.990 0.144 0.000 1.233 73 C CA -0.243 58.875 59.018 0.167 0.000 2.230 73 C CB -0.065 27.762 27.740 0.144 0.000 2.443 73 C HN 0.863 nan 8.230 nan 0.000 0.556 74 W N 1.909 123.248 121.300 0.065 0.000 2.792 74 W HA 0.484 5.144 4.660 0.000 0.000 0.262 74 W C 0.199 176.788 176.519 0.116 0.000 1.212 74 W CA -0.086 57.304 57.345 0.075 0.000 1.433 74 W CB 0.025 29.517 29.460 0.054 0.000 1.004 74 W HN 0.326 nan 8.180 nan 0.000 0.608 75 L N -0.018 121.422 121.223 0.362 0.000 2.409 75 L HA 0.795 5.135 4.340 0.000 0.000 0.262 75 L C -0.593 176.447 176.870 0.283 0.000 0.992 75 L CA -1.108 53.926 54.840 0.324 0.000 0.817 75 L CB 1.953 44.161 42.059 0.249 0.000 1.350 75 L HN -0.270 nan 8.230 nan 0.000 0.411 76 A N 3.373 126.385 122.820 0.320 0.000 2.515 76 A HA 0.889 5.209 4.320 0.000 0.000 0.298 76 A C -1.364 176.321 177.584 0.168 0.000 1.059 76 A CA -0.389 51.775 52.037 0.211 0.000 0.698 76 A CB 1.698 20.795 19.000 0.161 0.000 1.289 76 A HN 0.581 nan 8.150 nan 0.000 0.404 77 I N 1.285 121.911 120.570 0.094 0.000 2.534 77 I HA 0.503 4.673 4.170 0.000 0.000 0.288 77 I C 0.280 176.386 176.117 -0.019 0.000 1.077 77 I CA -0.626 60.684 61.300 0.018 0.000 1.051 77 I CB 2.219 40.258 38.000 0.065 0.000 1.234 77 I HN 0.753 nan 8.210 nan 0.000 0.425 78 A N 4.971 127.745 122.820 -0.076 0.000 2.506 78 A HA 0.697 5.017 4.320 0.000 0.000 0.320 78 A C 0.548 178.094 177.584 -0.063 0.000 1.424 78 A CA -0.232 51.745 52.037 -0.099 0.000 1.044 78 A CB 0.112 19.028 19.000 -0.140 0.000 1.140 78 A HN 0.845 nan 8.150 nan 0.000 0.538 79 A N 3.048 125.850 122.820 -0.030 0.000 2.911 79 A HA 0.530 4.850 4.320 0.000 0.000 0.304 79 A C 0.693 178.275 177.584 -0.003 0.000 1.144 79 A CA 0.321 52.358 52.037 0.001 0.000 0.988 79 A CB -0.515 18.517 19.000 0.053 0.000 1.141 79 A HN 1.035 nan 8.150 nan 0.000 0.552 80 T N -3.412 111.122 114.554 -0.034 0.000 2.918 80 T HA 0.449 4.799 4.350 0.000 0.000 0.286 80 T C 0.048 174.729 174.700 -0.032 0.000 1.026 80 T CA -0.214 61.865 62.100 -0.036 0.000 1.031 80 T CB 1.316 70.149 68.868 -0.059 0.000 1.046 80 T HN 0.199 nan 8.240 nan 0.000 0.479 81 D N 0.253 120.638 120.400 -0.024 0.000 2.363 81 D HA 0.062 4.702 4.640 0.000 0.000 0.226 81 D C 0.116 176.400 176.300 -0.026 0.000 1.020 81 D CA 0.062 54.050 54.000 -0.020 0.000 0.892 81 D CB 0.094 40.887 40.800 -0.013 0.000 0.900 81 D HN 0.584 nan 8.370 nan 0.000 0.531 82 D N 0.726 121.105 120.400 -0.035 0.000 2.359 82 D HA 0.018 4.658 4.640 0.000 0.000 0.230 82 D C 0.373 176.647 176.300 -0.044 0.000 1.118 82 D CA -0.315 53.664 54.000 -0.035 0.000 0.844 82 D CB 0.963 41.742 40.800 -0.035 0.000 1.059 82 D HN -0.149 nan 8.370 nan 0.000 0.493 83 D N 2.219 122.596 120.400 -0.037 0.000 2.178 83 D HA -0.110 4.530 4.640 0.000 0.000 0.202 83 D C 1.429 177.701 176.300 -0.046 0.000 0.974 83 D CA 1.061 55.036 54.000 -0.042 0.000 0.841 83 D CB 0.392 41.173 40.800 -0.032 0.000 0.953 83 D HN 0.444 nan 8.370 nan 0.000 0.478 84 T N 0.595 115.127 114.554 -0.037 0.000 2.777 84 T HA -0.074 4.276 4.350 0.000 0.000 0.266 84 T C 2.307 176.979 174.700 -0.047 0.000 1.040 84 T CA 0.549 62.629 62.100 -0.033 0.000 1.141 84 T CB -0.161 68.697 68.868 -0.018 0.000 0.868 84 T HN -0.033 nan 8.240 nan 0.000 0.444 85 V N 2.304 122.184 119.914 -0.056 0.000 2.261 85 V HA -0.226 3.894 4.120 0.000 0.000 0.246 85 V C 2.225 178.213 176.094 -0.175 0.000 1.047 85 V CA 1.759 64.006 62.300 -0.088 0.000 1.015 85 V CB -0.810 30.968 31.823 -0.074 0.000 0.642 85 V HN 0.550 nan 8.190 nan 0.000 0.446 86 N N -0.101 118.509 118.700 -0.150 0.000 2.069 86 N HA -0.299 4.441 4.740 0.000 0.000 0.191 86 N C 1.955 177.368 175.510 -0.162 0.000 1.031 86 N CA 1.392 54.338 53.050 -0.173 0.000 0.852 86 N CB -0.207 38.211 38.487 -0.115 0.000 1.018 86 N HN 0.387 nan 8.380 nan 0.000 0.423 87 Q N 1.727 121.464 119.800 -0.106 0.000 2.197 87 Q HA -0.136 4.204 4.340 0.000 0.000 0.207 87 Q C 1.850 177.804 176.000 -0.078 0.000 0.984 87 Q CA 1.482 57.239 55.803 -0.076 0.000 0.869 87 Q CB -0.147 28.562 28.738 -0.047 0.000 0.906 87 Q HN 0.259 nan 8.270 nan 0.000 0.426 88 R N -1.305 119.137 120.500 -0.097 0.000 2.073 88 R HA -0.020 4.320 4.340 0.000 0.000 0.229 88 R C 2.014 178.243 176.300 -0.118 0.000 1.120 88 R CA 1.175 57.246 56.100 -0.049 0.000 0.967 88 R CB -0.082 30.231 30.300 0.022 0.000 0.862 88 R HN 0.201 nan 8.270 nan 0.000 0.436 89 V N 0.570 120.223 119.914 -0.435 0.000 2.407 89 V HA -0.239 3.881 4.120 0.000 0.000 0.248 89 V C 2.369 178.352 176.094 -0.185 0.000 1.055 89 V CA 2.049 63.983 62.300 -0.611 0.000 1.049 89 V CB -0.424 30.953 31.823 -0.744 0.000 0.662 89 V HN 0.535 nan 8.190 nan 0.000 0.455 90 S N -0.047 115.569 115.700 -0.141 0.000 2.371 90 S HA -0.215 4.255 4.470 0.000 0.000 0.224 90 S C 1.728 176.311 174.600 -0.028 0.000 1.029 90 S CA 1.644 59.801 58.200 -0.071 0.000 0.978 90 S CB -0.398 62.759 63.200 -0.071 0.000 0.833 90 S HN 0.582 nan 8.310 nan 0.000 0.466 91 D N 1.767 122.157 120.400 -0.018 0.000 2.144 91 D HA 0.086 4.726 4.640 0.000 0.000 0.200 91 D C 2.256 178.575 176.300 0.032 0.000 0.978 91 D CA 1.382 55.386 54.000 0.006 0.000 0.833 91 D CB -0.664 40.144 40.800 0.013 0.000 0.961 91 D HN 0.552 nan 8.370 nan 0.000 0.470 92 A N 0.678 123.545 122.820 0.079 0.000 1.969 92 A HA 0.040 4.360 4.320 0.000 0.000 0.218 92 A C 2.232 179.868 177.584 0.087 0.000 1.169 92 A CA 1.834 53.947 52.037 0.125 0.000 0.635 92 A CB -0.427 18.753 19.000 0.301 0.000 0.810 92 A HN 0.225 nan 8.150 nan 0.000 0.445 93 A N -0.908 121.952 122.820 0.066 0.000 1.930 93 A HA -0.053 4.267 4.320 0.000 0.000 0.215 93 A C 2.027 179.605 177.584 -0.009 0.000 1.176 93 A CA 1.383 53.446 52.037 0.043 0.000 0.632 93 A CB -0.303 18.727 19.000 0.050 0.000 0.819 93 A HN 0.520 nan 8.150 nan 0.000 0.445 94 E N 0.288 120.476 120.200 -0.020 0.000 2.112 94 E HA -0.123 4.227 4.350 0.000 0.000 0.190 94 E C 2.332 178.903 176.600 -0.049 0.000 0.979 94 E CA 1.111 57.479 56.400 -0.052 0.000 0.814 94 E CB -0.079 29.596 29.700 -0.041 0.000 0.762 94 E HN 0.698 nan 8.360 nan 0.000 0.460 95 S N 1.323 117.009 115.700 -0.023 0.000 2.402 95 S HA -0.195 4.275 4.470 0.000 0.000 0.233 95 S C 1.634 176.212 174.600 -0.037 0.000 1.030 95 S CA 1.228 59.415 58.200 -0.022 0.000 1.003 95 S CB -0.416 62.782 63.200 -0.004 0.000 0.813 95 S HN 0.283 nan 8.310 nan 0.000 0.477 96 R N -0.168 120.307 120.500 -0.042 0.000 2.696 96 R HA 0.490 4.830 4.340 0.000 0.000 0.355 96 R C -0.410 175.832 176.300 -0.096 0.000 1.138 96 R CA -0.699 55.365 56.100 -0.060 0.000 1.059 96 R CB -0.289 29.983 30.300 -0.046 0.000 1.380 96 R HN 0.120 nan 8.270 nan 0.000 0.578 97 R N 1.072 121.502 120.500 -0.116 0.000 3.092 97 R HA -0.150 4.190 4.340 0.000 0.000 0.245 97 R C -0.902 175.265 176.300 -0.222 0.000 0.881 97 R CA 0.718 56.708 56.100 -0.184 0.000 0.614 97 R CB -1.471 28.727 30.300 -0.171 0.000 1.128 97 R HN 0.505 nan 8.270 nan 0.000 0.483 98 I N 1.004 121.466 120.570 -0.181 0.000 2.465 98 I HA 0.269 4.439 4.170 0.000 0.000 0.291 98 I C 0.336 176.410 176.117 -0.073 0.000 1.014 98 I CA -0.962 60.277 61.300 -0.102 0.000 1.093 98 I CB 1.264 39.268 38.000 0.007 0.000 1.267 98 I HN -0.007 nan 8.210 nan 0.000 0.431 99 F N 5.409 125.462 119.950 0.171 0.000 2.541 99 F HA 0.114 4.641 4.527 0.000 0.000 0.378 99 F C 0.632 176.697 175.800 0.442 0.000 1.068 99 F CA 0.280 58.470 58.000 0.316 0.000 1.199 99 F CB 0.575 39.754 39.000 0.298 0.000 1.091 99 F HN 0.405 nan 8.300 nan 0.000 0.555 100 C N 7.047 126.606 119.300 0.432 0.000 2.563 100 C HA 0.483 4.943 4.460 0.000 0.000 0.314 100 C C -0.637 174.142 174.990 -0.353 0.000 1.199 100 C CA -0.768 58.315 59.018 0.108 0.000 1.564 100 C CB 0.950 28.713 27.740 0.037 0.000 2.173 100 C HN 0.892 nan 8.230 nan 0.000 0.485 101 N N 3.590 121.916 118.700 -0.623 0.000 2.321 101 N HA 0.580 5.320 4.740 0.000 0.000 0.299 101 N C -1.549 173.777 175.510 -0.307 0.000 1.048 101 N CA -0.253 52.361 53.050 -0.727 0.000 0.836 101 N CB 2.056 39.912 38.487 -1.053 0.000 1.269 101 N HN 0.567 nan 8.380 nan 0.000 0.486 102 V N 4.267 124.053 119.914 -0.214 0.000 2.275 102 V HA 0.122 4.242 4.120 0.000 0.000 0.272 102 V C 1.708 177.741 176.094 -0.101 0.000 1.028 102 V CA -0.600 61.622 62.300 -0.130 0.000 0.810 102 V CB 0.861 32.625 31.823 -0.100 0.000 1.043 102 V HN 0.569 nan 8.190 nan 0.000 0.453 103 V N 3.892 123.757 119.914 -0.081 0.000 2.242 103 V HA -0.323 3.797 4.120 0.000 0.000 0.257 103 V C 2.066 178.137 176.094 -0.038 0.000 1.073 103 V CA 2.882 65.152 62.300 -0.049 0.000 1.058 103 V CB -0.506 31.304 31.823 -0.021 0.000 0.664 103 V HN 1.118 nan 8.190 nan 0.000 0.451 104 D N 0.108 120.487 120.400 -0.035 0.000 2.349 104 D HA 0.279 4.920 4.640 0.000 0.000 0.224 104 D C 0.562 176.845 176.300 -0.028 0.000 1.029 104 D CA 0.893 54.877 54.000 -0.027 0.000 0.879 104 D CB -0.031 40.756 40.800 -0.022 0.000 0.906 104 D HN 0.505 nan 8.370 nan 0.000 0.528 105 A N 1.297 124.095 122.820 -0.036 0.000 3.258 105 A HA 0.380 4.700 4.320 0.000 0.000 0.318 105 A C -1.512 176.057 177.584 -0.025 0.000 0.990 105 A CA -1.108 50.912 52.037 -0.028 0.000 0.885 105 A CB 0.766 19.747 19.000 -0.032 0.000 1.090 105 A HN -0.085 nan 8.150 nan 0.000 0.479 106 P HA -0.270 nan 4.420 nan 0.000 0.220 106 P C 0.570 177.896 177.300 0.044 0.000 1.155 106 P CA 1.665 64.764 63.100 -0.002 0.000 0.880 106 P CB 0.070 31.765 31.700 -0.008 0.000 0.790 107 K N -1.451 118.977 120.400 0.046 0.000 2.681 107 K HA 0.551 4.871 4.320 0.000 0.000 0.211 107 K C 1.274 177.896 176.600 0.037 0.000 1.075 107 K CA 0.084 56.417 56.287 0.077 0.000 1.141 107 K CB 0.436 32.983 32.500 0.079 0.000 0.896 107 K HN -0.013 nan 8.250 nan 0.000 0.470 108 A N 0.937 123.765 122.820 0.013 0.000 1.942 108 A HA 0.434 4.754 4.320 0.000 0.000 0.209 108 A C 1.229 178.807 177.584 -0.012 0.000 1.214 108 A CA 0.765 52.798 52.037 -0.007 0.000 0.686 108 A CB 0.103 19.089 19.000 -0.024 0.000 0.871 108 A HN 0.439 nan 8.150 nan 0.000 0.460 109 A N -1.615 121.193 122.820 -0.021 0.000 2.616 109 A HA 0.610 4.930 4.320 0.000 0.000 0.253 109 A C 1.394 179.000 177.584 0.037 0.000 1.239 109 A CA 0.464 52.491 52.037 -0.016 0.000 0.914 109 A CB -0.119 18.843 19.000 -0.064 0.000 1.454 109 A HN 0.191 nan 8.150 nan 0.000 0.460 110 S N -0.919 114.843 115.700 0.104 0.000 2.374 110 S HA -0.026 4.444 4.470 0.000 0.000 0.227 110 S C 0.332 175.200 174.600 0.446 0.000 1.037 110 S CA 2.202 60.593 58.200 0.318 0.000 1.024 110 S CB -0.635 62.881 63.200 0.527 0.000 0.861 110 S HN 0.838 nan 8.310 nan 0.000 0.456 111 F N -1.144 118.947 119.950 0.234 0.000 2.626 111 F HA 0.756 5.283 4.527 0.000 0.000 0.311 111 F C -1.261 174.621 175.800 0.138 0.000 1.088 111 F CA -1.564 56.531 58.000 0.158 0.000 0.949 111 F CB 1.054 40.076 39.000 0.037 0.000 1.322 111 F HN -0.205 nan 8.300 nan 0.000 0.461 112 I N 3.291 124.091 120.570 0.383 0.000 2.404 112 I HA 0.325 4.495 4.170 0.000 0.000 0.293 112 I C -0.634 175.649 176.117 0.277 0.000 0.992 112 I CA -0.985 60.423 61.300 0.180 0.000 1.149 112 I CB 2.057 40.085 38.000 0.047 0.000 1.315 112 I HN 0.701 nan 8.210 nan 0.000 0.446 113 M N 9.998 129.710 119.600 0.186 0.000 2.184 113 M HA 0.322 4.802 4.480 0.000 0.000 0.351 113 M C -2.239 174.096 176.300 0.057 0.000 1.395 113 M CA -1.380 54.023 55.300 0.171 0.000 1.117 113 M CB 0.277 32.959 32.600 0.137 0.000 1.708 113 M HN 0.246 nan 8.290 nan 0.000 0.468 114 P HA 0.268 nan 4.420 nan 0.000 0.277 114 P C -1.050 176.234 177.300 -0.028 0.000 1.271 114 P CA -0.558 62.531 63.100 -0.017 0.000 0.795 114 P CB 0.721 32.400 31.700 -0.035 0.000 1.101 115 S N -0.127 115.555 115.700 -0.030 0.000 2.545 115 S HA 0.411 4.881 4.470 0.000 0.000 0.275 115 S C 0.373 174.947 174.600 -0.044 0.000 1.299 115 S CA -0.352 57.830 58.200 -0.030 0.000 1.048 115 S CB -0.221 62.966 63.200 -0.023 0.000 0.938 115 S HN 0.236 nan 8.310 nan 0.000 0.496 116 I N 3.091 123.631 120.570 -0.050 0.000 2.509 116 I HA 0.405 4.575 4.170 0.000 0.000 0.293 116 I C -1.217 174.869 176.117 -0.052 0.000 1.020 116 I CA -0.808 60.451 61.300 -0.068 0.000 1.088 116 I CB 1.750 39.689 38.000 -0.102 0.000 1.267 116 I HN 0.402 nan 8.210 nan 0.000 0.430 117 I N 4.698 125.240 120.570 -0.046 0.000 2.330 117 I HA 0.216 4.386 4.170 0.000 0.000 0.286 117 I C -0.233 175.864 176.117 -0.034 0.000 1.025 117 I CA -0.157 61.123 61.300 -0.033 0.000 1.197 117 I CB 0.752 38.739 38.000 -0.021 0.000 1.358 117 I HN 0.366 nan 8.210 nan 0.000 0.467 118 D N 6.347 126.726 120.400 -0.036 0.000 2.347 118 D HA 0.313 4.953 4.640 0.000 0.000 0.235 118 D C 0.226 176.515 176.300 -0.018 0.000 1.149 118 D CA -0.177 53.804 54.000 -0.031 0.000 0.850 118 D CB 0.815 41.594 40.800 -0.036 0.000 1.061 118 D HN 0.215 nan 8.370 nan 0.000 0.487 119 R N 2.396 122.893 120.500 -0.005 0.000 2.661 119 R HA 0.155 4.495 4.340 0.000 0.000 0.429 119 R C -0.105 176.208 176.300 0.023 0.000 1.044 119 R CA -0.537 55.566 56.100 0.005 0.000 1.065 119 R CB -0.081 30.219 30.300 0.000 0.000 1.377 119 R HN 0.254 nan 8.270 nan 0.000 0.600 120 S N 3.292 119.004 115.700 0.019 0.000 2.715 120 S HA -0.040 4.430 4.470 0.000 0.000 0.318 120 S C -1.016 173.611 174.600 0.045 0.000 1.242 120 S CA -0.261 57.955 58.200 0.028 0.000 1.044 120 S CB 0.616 63.825 63.200 0.015 0.000 0.760 120 S HN 0.269 nan 8.310 nan 0.000 0.501 121 P HA 0.056 nan 4.420 nan 0.000 0.249 121 P C 0.012 177.343 177.300 0.052 0.000 1.241 121 P CA 0.103 63.232 63.100 0.049 0.000 0.781 121 P CB 0.103 31.832 31.700 0.050 0.000 1.088 122 L N 1.189 122.437 121.223 0.041 0.000 2.281 122 L HA 0.396 4.736 4.340 0.000 0.000 0.285 122 L C -0.581 176.319 176.870 0.051 0.000 1.074 122 L CA -0.127 54.731 54.840 0.029 0.000 0.817 122 L CB 0.409 42.465 42.059 -0.005 0.000 1.168 122 L HN -0.060 nan 8.230 nan 0.000 0.434 123 M N 5.643 125.311 119.600 0.114 0.000 2.386 123 M HA 0.503 4.983 4.480 0.000 0.000 0.293 123 M C -0.961 175.451 176.300 0.186 0.000 1.120 123 M CA -0.758 54.614 55.300 0.119 0.000 0.909 123 M CB 2.461 35.114 32.600 0.089 0.000 1.661 123 M HN 0.204 nan 8.290 nan 0.000 0.452 124 V N 1.297 121.260 119.914 0.080 0.000 2.680 124 V HA 0.969 5.089 4.120 0.000 0.000 0.309 124 V C -0.464 175.650 176.094 0.034 0.000 1.052 124 V CA -0.775 61.580 62.300 0.091 0.000 0.908 124 V CB 1.654 33.499 31.823 0.037 0.000 1.001 124 V HN 0.959 nan 8.190 nan 0.000 0.431 125 A N 3.227 126.087 122.820 0.065 0.000 2.414 125 A HA 0.947 5.267 4.320 0.000 0.000 0.306 125 A C -1.198 176.398 177.584 0.020 0.000 1.054 125 A CA -0.638 51.400 52.037 0.001 0.000 0.724 125 A CB 2.085 21.062 19.000 -0.039 0.000 1.267 125 A HN 0.790 nan 8.150 nan 0.000 0.418 126 V N 0.865 120.777 119.914 -0.005 0.000 2.638 126 V HA 0.812 4.932 4.120 0.000 0.000 0.306 126 V C -0.094 175.990 176.094 -0.017 0.000 1.052 126 V CA -0.379 61.919 62.300 -0.005 0.000 0.885 126 V CB 1.707 33.525 31.823 -0.009 0.000 0.999 126 V HN 0.980 nan 8.190 nan 0.000 0.424 127 S N 2.223 117.910 115.700 -0.022 0.000 2.537 127 S HA 0.749 5.219 4.470 0.000 0.000 0.270 127 S C 0.054 174.619 174.600 -0.058 0.000 1.142 127 S CA 0.375 58.547 58.200 -0.047 0.000 0.870 127 S CB 1.997 65.157 63.200 -0.067 0.000 1.112 127 S HN 1.125 nan 8.310 nan 0.000 0.466 128 A N 1.621 124.400 122.820 -0.069 0.000 2.564 128 A HA 0.611 4.931 4.320 0.000 0.000 0.279 128 A C 1.161 178.689 177.584 -0.093 0.000 1.232 128 A CA 0.339 52.339 52.037 -0.062 0.000 0.950 128 A CB -0.690 18.288 19.000 -0.037 0.000 1.138 128 A HN 2.059 nan 8.150 nan 0.000 0.526 129 G N -0.947 107.746 108.800 -0.179 0.000 2.198 129 G HA2 0.137 4.097 3.960 0.000 0.000 0.260 129 G HA3 0.137 4.097 3.960 0.000 0.000 0.260 129 G C 1.435 176.264 174.900 -0.118 0.000 1.025 129 G CA 0.740 45.686 45.100 -0.256 0.000 0.769 129 G HN 2.141 nan 8.290 nan 0.000 0.507 130 G N -1.850 106.898 108.800 -0.086 0.000 2.153 130 G HA2 -0.064 3.897 3.960 0.000 0.000 0.252 130 G HA3 -0.064 3.897 3.960 0.000 0.000 0.252 130 G C 1.375 176.259 174.900 -0.027 0.000 0.994 130 G CA 1.860 46.933 45.100 -0.044 0.000 0.698 130 G HN 2.225 nan 8.290 nan 0.000 0.521 131 T N -3.399 111.138 114.554 -0.028 0.000 3.039 131 T HA 0.409 4.759 4.350 0.000 0.000 0.250 131 T C 1.248 175.939 174.700 -0.014 0.000 1.052 131 T CA 1.374 63.465 62.100 -0.015 0.000 1.125 131 T CB 0.259 69.121 68.868 -0.011 0.000 0.908 131 T HN 0.967 nan 8.240 nan 0.000 0.473 132 S N 2.262 117.951 115.700 -0.019 0.000 2.235 132 S HA 0.359 4.829 4.470 0.000 0.000 0.152 132 S C -2.105 172.485 174.600 -0.017 0.000 1.649 132 S CA -1.029 57.162 58.200 -0.015 0.000 1.277 132 S CB 1.411 64.604 63.200 -0.012 0.000 1.299 132 S HN 0.243 nan 8.310 nan 0.000 0.388 133 P HA -0.166 nan 4.420 nan 0.000 0.216 133 P C 1.444 178.736 177.300 -0.013 0.000 1.154 133 P CA 1.048 64.138 63.100 -0.017 0.000 0.865 133 P CB -0.038 31.654 31.700 -0.014 0.000 0.789 134 V N 0.463 120.371 119.914 -0.011 0.000 2.407 134 V HA -0.198 3.922 4.120 0.000 0.000 0.248 134 V C 2.726 178.815 176.094 -0.008 0.000 1.055 134 V CA 1.338 63.633 62.300 -0.008 0.000 1.049 134 V CB -1.163 30.656 31.823 -0.006 0.000 0.662 134 V HN 0.089 nan 8.190 nan 0.000 0.455 135 L N -0.148 121.070 121.223 -0.009 0.000 2.217 135 L HA -0.087 4.253 4.340 0.000 0.000 0.211 135 L C 2.489 179.353 176.870 -0.010 0.000 1.107 135 L CA 1.441 56.276 54.840 -0.008 0.000 0.783 135 L CB -0.425 41.629 42.059 -0.009 0.000 0.919 135 L HN 0.390 nan 8.230 nan 0.000 0.442 136 A N 0.066 122.878 122.820 -0.013 0.000 1.929 136 A HA -0.181 4.139 4.320 0.000 0.000 0.216 136 A C 2.241 179.817 177.584 -0.013 0.000 1.176 136 A CA 1.094 53.121 52.037 -0.015 0.000 0.628 136 A CB -0.332 18.656 19.000 -0.019 0.000 0.816 136 A HN 0.388 nan 8.150 nan 0.000 0.444 137 R N -0.477 120.015 120.500 -0.012 0.000 2.090 137 R HA 0.078 4.418 4.340 0.000 0.000 0.228 137 R C 1.991 178.285 176.300 -0.010 0.000 1.110 137 R CA 1.055 57.148 56.100 -0.012 0.000 0.973 137 R CB -0.448 29.846 30.300 -0.011 0.000 0.869 137 R HN 0.467 nan 8.270 nan 0.000 0.440 138 L N 0.599 121.817 121.223 -0.008 0.000 2.012 138 L HA -0.223 4.117 4.340 0.000 0.000 0.210 138 L C 2.341 179.206 176.870 -0.007 0.000 1.073 138 L CA 1.453 56.289 54.840 -0.006 0.000 0.748 138 L CB -0.458 41.599 42.059 -0.004 0.000 0.891 138 L HN 0.219 nan 8.230 nan 0.000 0.431 139 L N -0.879 120.339 121.223 -0.008 0.000 2.093 139 L HA -0.189 4.151 4.340 0.000 0.000 0.208 139 L C 2.838 179.702 176.870 -0.010 0.000 1.085 139 L CA 0.927 55.762 54.840 -0.008 0.000 0.755 139 L CB -0.523 41.531 42.059 -0.008 0.000 0.904 139 L HN 0.267 nan 8.230 nan 0.000 0.435 140 R N 0.580 121.073 120.500 -0.012 0.000 2.080 140 R HA -0.251 4.089 4.340 0.000 0.000 0.236 140 R C 2.223 178.514 176.300 -0.015 0.000 1.137 140 R CA 2.136 58.227 56.100 -0.015 0.000 0.943 140 R CB -0.255 30.035 30.300 -0.017 0.000 0.846 140 R HN 0.393 nan 8.270 nan 0.000 0.431 141 E N 0.400 120.592 120.200 -0.013 0.000 2.033 141 E HA -0.253 4.097 4.350 0.000 0.000 0.199 141 E C 1.802 178.394 176.600 -0.013 0.000 1.011 141 E CA 1.579 57.972 56.400 -0.013 0.000 0.815 141 E CB 0.056 29.750 29.700 -0.009 0.000 0.755 141 E HN 0.171 nan 8.360 nan 0.000 0.451 142 K N 0.335 120.729 120.400 -0.010 0.000 2.044 142 K HA -0.163 4.157 4.320 0.000 0.000 0.210 142 K C 2.365 178.957 176.600 -0.013 0.000 1.049 142 K CA 1.272 57.553 56.287 -0.010 0.000 0.927 142 K CB -0.531 31.964 32.500 -0.008 0.000 0.713 142 K HN 0.338 nan 8.250 nan 0.000 0.443 143 L N 1.054 122.269 121.223 -0.014 0.000 2.093 143 L HA -0.136 4.204 4.340 0.000 0.000 0.208 143 L C 2.382 179.239 176.870 -0.020 0.000 1.085 143 L CA 0.955 55.785 54.840 -0.016 0.000 0.755 143 L CB -0.454 41.597 42.059 -0.014 0.000 0.904 143 L HN 0.135 nan 8.230 nan 0.000 0.435 144 E N 0.431 120.618 120.200 -0.021 0.000 2.077 144 E HA -0.193 4.157 4.350 0.000 0.000 0.193 144 E C 2.417 178.999 176.600 -0.030 0.000 0.989 144 E CA 1.792 58.175 56.400 -0.027 0.000 0.800 144 E CB -0.115 29.569 29.700 -0.026 0.000 0.746 144 E HN 0.556 nan 8.360 nan 0.000 0.452 145 S N 0.103 115.788 115.700 -0.025 0.000 2.446 145 S HA 0.032 4.502 4.470 0.000 0.000 0.225 145 S C 2.139 176.724 174.600 -0.026 0.000 1.016 145 S CA 0.221 58.406 58.200 -0.026 0.000 0.943 145 S CB -0.262 62.927 63.200 -0.019 0.000 0.786 145 S HN 0.141 nan 8.310 nan 0.000 0.508 146 L N 0.068 121.278 121.223 -0.023 0.000 2.179 146 L HA 0.190 4.530 4.340 0.000 0.000 0.208 146 L C -0.068 176.787 176.870 -0.025 0.000 1.096 146 L CA 0.360 55.188 54.840 -0.022 0.000 0.779 146 L CB -0.326 41.722 42.059 -0.019 0.000 0.922 146 L HN 0.295 nan 8.230 nan 0.000 0.443 147 L N 1.976 123.181 121.223 -0.029 0.000 2.261 147 L HA 0.297 4.637 4.340 0.000 0.000 0.289 147 L C -1.912 174.933 176.870 -0.042 0.000 1.059 147 L CA -2.258 52.563 54.840 -0.031 0.000 0.816 147 L CB 0.191 42.232 42.059 -0.030 0.000 1.191 147 L HN -0.185 nan 8.230 nan 0.000 0.431 148 P HA -0.065 nan 4.420 nan 0.000 0.268 148 P C 0.459 177.701 177.300 -0.096 0.000 1.208 148 P CA -0.138 62.925 63.100 -0.061 0.000 0.777 148 P CB 0.817 32.495 31.700 -0.037 0.000 0.875 149 Q N 1.598 121.287 119.800 -0.185 0.000 2.152 149 Q HA -0.220 4.120 4.340 0.000 0.000 0.206 149 Q C 0.882 176.687 176.000 -0.325 0.000 0.985 149 Q CA 1.542 57.163 55.803 -0.303 0.000 0.863 149 Q CB -0.092 28.360 28.738 -0.477 0.000 0.904 149 Q HN 0.530 nan 8.270 nan 0.000 0.422 150 H N -0.276 118.786 119.070 -0.013 0.000 2.505 150 H HA 0.100 4.656 4.556 0.000 0.000 0.289 150 H C 1.613 176.942 175.328 0.001 0.000 1.052 150 H CA -0.107 55.935 56.048 -0.011 0.000 1.156 150 H CB 0.211 29.959 29.762 -0.024 0.000 1.507 150 H HN 0.305 nan 8.280 nan 0.000 0.548 151 L N 0.291 121.556 121.223 0.070 0.000 2.051 151 L HA -0.178 4.162 4.340 0.000 0.000 0.214 151 L C 2.506 179.439 176.870 0.105 0.000 1.076 151 L CA 1.468 56.353 54.840 0.075 0.000 0.758 151 L CB -0.484 41.595 42.059 0.034 0.000 0.890 151 L HN 0.379 nan 8.230 nan 0.000 0.433 152 G N -1.214 107.639 108.800 0.088 0.000 2.469 152 G HA2 -0.310 3.650 3.960 0.000 0.000 0.220 152 G HA3 -0.310 3.650 3.960 0.000 0.000 0.220 152 G C 1.361 176.336 174.900 0.126 0.000 1.136 152 G CA 0.475 45.633 45.100 0.096 0.000 0.759 152 G HN 0.381 nan 8.290 nan 0.000 0.562 153 Q N 0.292 120.164 119.800 0.119 0.000 2.014 153 Q HA -0.158 4.182 4.340 0.000 0.000 0.207 153 Q C 3.068 179.161 176.000 0.155 0.000 0.993 153 Q CA 2.095 57.957 55.803 0.099 0.000 0.850 153 Q CB -1.279 27.482 28.738 0.038 0.000 0.916 153 Q HN 0.618 nan 8.270 nan 0.000 0.417 154 V N -1.559 118.438 119.914 0.137 0.000 2.759 154 V HA -0.035 4.085 4.120 0.000 0.000 0.256 154 V C 2.220 178.564 176.094 0.417 0.000 1.080 154 V CA 1.544 63.941 62.300 0.161 0.000 1.101 154 V CB -1.210 30.490 31.823 -0.205 0.000 0.698 154 V HN 0.217 nan 8.190 nan 0.000 0.477 155 A N 1.020 124.075 122.820 0.392 0.000 1.855 155 A HA -0.126 4.194 4.320 0.000 0.000 0.215 155 A C 2.394 180.153 177.584 0.291 0.000 1.191 155 A CA 1.896 54.178 52.037 0.408 0.000 0.613 155 A CB -0.615 18.516 19.000 0.218 0.000 0.829 155 A HN 0.508 nan 8.150 nan 0.000 0.442 156 R N -1.656 118.986 120.500 0.236 0.000 2.081 156 R HA -0.162 4.179 4.340 0.000 0.000 0.235 156 R C 1.967 178.431 176.300 0.274 0.000 1.131 156 R CA 1.872 58.092 56.100 0.200 0.000 0.960 156 R CB -0.809 29.587 30.300 0.161 0.000 0.856 156 R HN 0.592 nan 8.270 nan 0.000 0.436 157 Y N 0.411 120.826 120.300 0.191 0.000 2.293 157 Y HA 0.002 4.552 4.550 0.000 0.000 0.291 157 Y C 1.900 177.974 175.900 0.289 0.000 1.137 157 Y CA 0.820 59.061 58.100 0.235 0.000 1.202 157 Y CB -0.665 37.952 38.460 0.261 0.000 0.990 157 Y HN 0.170 nan 8.280 nan 0.000 0.537 158 A N 0.241 123.232 122.820 0.285 0.000 1.927 158 A HA -0.238 4.082 4.320 0.000 0.000 0.220 158 A C 2.604 180.171 177.584 -0.029 0.000 1.185 158 A CA 2.066 54.101 52.037 -0.003 0.000 0.639 158 A CB -1.727 17.179 19.000 -0.156 0.000 0.820 158 A HN 0.567 nan 8.150 nan 0.000 0.451 159 G N -0.867 107.938 108.800 0.010 0.000 2.513 159 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 159 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 159 G C 1.482 176.392 174.900 0.016 0.000 1.160 159 G CA 1.069 46.182 45.100 0.022 0.000 0.767 159 G HN 0.693 nan 8.290 nan 0.000 0.571 160 Q N -0.478 119.310 119.800 -0.021 0.000 2.561 160 Q HA 0.166 4.506 4.340 0.000 0.000 0.217 160 Q C 2.012 177.961 176.000 -0.084 0.000 0.980 160 Q CA 0.366 56.145 55.803 -0.041 0.000 0.927 160 Q CB -0.027 28.700 28.738 -0.018 0.000 0.980 160 Q HN 0.486 nan 8.270 nan 0.000 0.525 161 L N -1.618 119.565 121.223 -0.067 0.000 2.717 161 L HA 0.157 4.497 4.340 0.000 0.000 0.239 161 L C 2.097 179.046 176.870 0.131 0.000 1.086 161 L CA -0.119 54.729 54.840 0.014 0.000 0.897 161 L CB -0.007 42.043 42.059 -0.015 0.000 1.214 161 L HN 0.061 nan 8.230 nan 0.000 0.508 162 R N 1.508 122.150 120.500 0.237 0.000 2.159 162 R HA -0.285 4.055 4.340 0.000 0.000 0.252 162 R C 2.208 178.598 176.300 0.150 0.000 1.144 162 R CA 2.234 58.528 56.100 0.324 0.000 0.961 162 R CB -0.246 30.179 30.300 0.209 0.000 0.877 162 R HN 0.361 nan 8.270 nan 0.000 0.444 163 A N 0.789 123.644 122.820 0.059 0.000 1.841 163 A HA -0.218 4.102 4.320 0.000 0.000 0.216 163 A C 2.241 179.786 177.584 -0.065 0.000 1.199 163 A CA 1.694 53.727 52.037 -0.005 0.000 0.621 163 A CB -0.833 18.149 19.000 -0.029 0.000 0.835 163 A HN 0.428 nan 8.150 nan 0.000 0.445 164 R N -0.416 120.007 120.500 -0.127 0.000 2.170 164 R HA -0.123 4.217 4.340 0.000 0.000 0.242 164 R C 1.943 178.108 176.300 -0.224 0.000 1.145 164 R CA 1.645 57.579 56.100 -0.276 0.000 0.984 164 R CB -0.458 29.518 30.300 -0.539 0.000 0.869 164 R HN 0.395 nan 8.270 nan 0.000 0.455 165 V N 0.706 120.569 119.914 -0.085 0.000 2.427 165 V HA -0.214 3.906 4.120 0.000 0.000 0.248 165 V C 1.947 178.018 176.094 -0.039 0.000 1.051 165 V CA 1.751 63.986 62.300 -0.109 0.000 1.048 165 V CB -0.241 31.415 31.823 -0.277 0.000 0.666 165 V HN 0.239 nan 8.190 nan 0.000 0.456 166 K N 0.257 120.643 120.400 -0.022 0.000 2.116 166 K HA -0.052 4.268 4.320 0.000 0.000 0.203 166 K C 2.092 178.646 176.600 -0.076 0.000 1.052 166 K CA 0.863 57.148 56.287 -0.003 0.000 0.952 166 K CB -0.313 32.201 32.500 0.023 0.000 0.729 166 K HN 0.337 nan 8.250 nan 0.000 0.446 167 K N 1.125 121.447 120.400 -0.130 0.000 2.001 167 K HA -0.284 4.036 4.320 0.000 0.000 0.214 167 K C 2.277 178.727 176.600 -0.249 0.000 1.050 167 K CA 1.989 58.174 56.287 -0.171 0.000 0.934 167 K CB -0.038 32.342 32.500 -0.201 0.000 0.718 167 K HN 0.176 nan 8.250 nan 0.000 0.443 168 Q N -0.872 118.683 119.800 -0.408 0.000 2.245 168 Q HA -0.020 4.320 4.340 0.000 0.000 0.201 168 Q C -0.454 175.056 176.000 -0.817 0.000 0.955 168 Q CA 0.651 56.050 55.803 -0.673 0.000 0.870 168 Q CB 0.300 28.469 28.738 -0.948 0.000 0.945 168 Q HN 0.202 nan 8.270 nan 0.000 0.461 169 F N -0.552 119.305 119.950 -0.155 0.000 2.366 169 F HA 0.449 4.976 4.527 0.000 0.000 0.366 169 F C 0.615 176.365 175.800 -0.084 0.000 1.096 169 F CA -0.717 57.203 58.000 -0.133 0.000 1.060 169 F CB 1.313 40.195 39.000 -0.197 0.000 1.282 169 F HN -0.014 nan 8.300 nan 0.000 0.450 170 A N 1.421 124.288 122.820 0.079 0.000 2.014 170 A HA -0.011 4.309 4.320 0.000 0.000 0.218 170 A C 1.266 178.886 177.584 0.059 0.000 1.163 170 A CA 1.125 53.189 52.037 0.045 0.000 0.652 170 A CB -0.532 18.476 19.000 0.014 0.000 0.808 170 A HN 0.578 nan 8.150 nan 0.000 0.449 171 T N -4.125 110.475 114.554 0.076 0.000 2.795 171 T HA 0.461 4.811 4.350 0.000 0.000 0.282 171 T C 0.822 175.557 174.700 0.059 0.000 0.980 171 T CA -0.438 61.696 62.100 0.057 0.000 1.012 171 T CB 1.181 70.076 68.868 0.046 0.000 0.936 171 T HN 0.005 nan 8.240 nan 0.000 0.457 172 M N 3.603 123.237 119.600 0.056 0.000 2.103 172 M HA 0.005 4.485 4.480 0.000 0.000 0.255 172 M C 2.386 178.721 176.300 0.059 0.000 1.074 172 M CA 2.318 57.658 55.300 0.066 0.000 1.090 172 M CB -1.362 31.274 32.600 0.060 0.000 1.325 172 M HN 0.954 nan 8.290 nan 0.000 0.403 173 G N -1.599 107.226 108.800 0.042 0.000 2.448 173 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 173 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 173 G C 1.513 176.414 174.900 0.000 0.000 1.127 173 G CA 0.928 46.046 45.100 0.030 0.000 0.766 173 G HN 0.561 nan 8.290 nan 0.000 0.552 174 E N 0.034 120.225 120.200 -0.015 0.000 2.015 174 E HA -0.054 4.296 4.350 0.000 0.000 0.191 174 E C 2.772 179.237 176.600 -0.226 0.000 0.991 174 E CA 0.420 56.758 56.400 -0.103 0.000 0.802 174 E CB -0.081 29.609 29.700 -0.018 0.000 0.759 174 E HN 0.284 nan 8.360 nan 0.000 0.447 175 R N 0.438 120.864 120.500 -0.123 0.000 2.127 175 R HA -0.150 4.190 4.340 0.000 0.000 0.238 175 R C 2.478 178.765 176.300 -0.021 0.000 1.134 175 R CA 1.162 57.180 56.100 -0.137 0.000 0.975 175 R CB -0.223 30.107 30.300 0.050 0.000 0.865 175 R HN 0.075 nan 8.270 nan 0.000 0.447 176 R N 0.987 121.542 120.500 0.092 0.000 2.062 176 R HA -0.085 4.255 4.340 0.000 0.000 0.229 176 R C 2.061 178.439 176.300 0.131 0.000 1.128 176 R CA 1.335 57.553 56.100 0.197 0.000 0.960 176 R CB 0.005 30.389 30.300 0.138 0.000 0.855 176 R HN 0.094 nan 8.270 nan 0.000 0.432 177 R N -0.586 119.925 120.500 0.018 0.000 2.152 177 R HA -0.133 4.207 4.340 0.000 0.000 0.232 177 R C 2.030 178.288 176.300 -0.071 0.000 1.117 177 R CA 1.407 57.498 56.100 -0.015 0.000 0.981 177 R CB -0.333 29.937 30.300 -0.050 0.000 0.870 177 R HN 0.228 nan 8.270 nan 0.000 0.451 178 F N -0.296 119.443 119.950 -0.352 0.000 2.084 178 F HA -0.165 4.362 4.527 0.000 0.000 0.296 178 F C 1.511 177.153 175.800 -0.262 0.000 1.111 178 F CA 1.284 58.972 58.000 -0.520 0.000 1.224 178 F CB -0.414 37.997 39.000 -0.982 0.000 0.991 178 F HN -0.009 nan 8.300 nan 0.000 0.471 179 W N 1.145 122.368 121.300 -0.128 0.000 2.342 179 W HA -0.167 4.493 4.660 0.000 0.000 0.297 179 W C 2.391 178.968 176.519 0.096 0.000 1.213 179 W CA 1.135 58.437 57.345 -0.072 0.000 1.251 179 W CB -0.407 29.185 29.460 0.220 0.000 1.136 179 W HN 0.092 nan 8.180 nan 0.000 0.526 180 E N 0.462 120.831 120.200 0.282 0.000 2.058 180 E HA -0.268 4.082 4.350 0.000 0.000 0.194 180 E C 2.065 178.725 176.600 0.100 0.000 0.997 180 E CA 1.264 57.788 56.400 0.206 0.000 0.801 180 E CB -0.380 29.386 29.700 0.110 0.000 0.746 180 E HN 0.226 nan 8.360 nan 0.000 0.450 181 K N 0.540 120.915 120.400 -0.042 0.000 2.103 181 K HA -0.141 4.179 4.320 0.000 0.000 0.204 181 K C 2.072 178.586 176.600 -0.143 0.000 1.052 181 K CA 0.775 56.999 56.287 -0.104 0.000 0.945 181 K CB -0.132 32.267 32.500 -0.169 0.000 0.722 181 K HN 0.065 nan 8.250 nan 0.000 0.443 182 F N 0.730 120.405 119.950 -0.459 0.000 2.102 182 F HA -0.125 4.402 4.527 0.000 0.000 0.298 182 F C 1.540 177.181 175.800 -0.266 0.000 1.105 182 F CA 1.451 59.151 58.000 -0.500 0.000 1.239 182 F CB -0.365 38.160 39.000 -0.791 0.000 0.991 182 F HN -0.058 nan 8.300 nan 0.000 0.474 183 F N -0.169 119.788 119.950 0.011 0.000 2.699 183 F HA -0.029 4.498 4.527 0.000 0.000 0.298 183 F C 1.742 177.476 175.800 -0.112 0.000 1.154 183 F CA 0.663 58.616 58.000 -0.077 0.000 1.457 183 F CB -0.088 38.961 39.000 0.082 0.000 1.106 183 F HN -0.007 nan 8.300 nan 0.000 0.585 184 V N -3.818 116.120 119.914 0.040 0.000 3.380 184 V HA 0.197 4.317 4.120 0.000 0.000 0.307 184 V C 0.409 176.474 176.094 -0.049 0.000 1.434 184 V CA -0.407 61.898 62.300 0.009 0.000 1.075 184 V CB -0.464 31.373 31.823 0.024 0.000 0.954 184 V HN 0.197 nan 8.190 nan 0.000 0.444 185 N N 2.518 121.146 118.700 -0.121 0.000 2.448 185 N HA 0.078 4.818 4.740 0.000 0.000 0.250 185 N C 0.157 175.599 175.510 -0.113 0.000 1.136 185 N CA 0.182 53.159 53.050 -0.122 0.000 0.953 185 N CB 0.992 39.376 38.487 -0.171 0.000 1.251 185 N HN 0.402 nan 8.380 nan 0.000 0.502 186 D N 3.045 123.409 120.400 -0.060 0.000 2.277 186 D HA -0.037 4.604 4.640 0.000 0.000 0.208 186 D C 1.456 177.736 176.300 -0.034 0.000 0.962 186 D CA 0.550 54.529 54.000 -0.035 0.000 0.865 186 D CB 0.513 41.307 40.800 -0.010 0.000 0.939 186 D HN 0.560 nan 8.370 nan 0.000 0.510 187 R N 0.405 120.878 120.500 -0.045 0.000 2.070 187 R HA -0.108 4.232 4.340 0.000 0.000 0.233 187 R C 2.316 178.576 176.300 -0.067 0.000 1.137 187 R CA 0.670 56.740 56.100 -0.049 0.000 0.945 187 R CB -0.536 29.735 30.300 -0.048 0.000 0.845 187 R HN 0.104 nan 8.270 nan 0.000 0.430 188 L N 1.157 122.333 121.223 -0.079 0.000 2.013 188 L HA -0.181 4.159 4.340 0.000 0.000 0.212 188 L C 2.261 179.057 176.870 -0.124 0.000 1.073 188 L CA 2.206 56.990 54.840 -0.094 0.000 0.753 188 L CB -0.914 41.087 42.059 -0.096 0.000 0.890 188 L HN 0.188 nan 8.230 nan 0.000 0.432 189 A N -1.253 121.498 122.820 -0.116 0.000 1.948 189 A HA -0.270 4.050 4.320 0.000 0.000 0.220 189 A C 2.282 179.797 177.584 -0.115 0.000 1.177 189 A CA 1.960 53.947 52.037 -0.084 0.000 0.636 189 A CB -0.653 18.341 19.000 -0.010 0.000 0.815 189 A HN 0.671 nan 8.150 nan 0.000 0.449 190 Q N -0.348 119.396 119.800 -0.093 0.000 2.083 190 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 190 Q C 2.476 178.370 176.000 -0.176 0.000 0.969 190 Q CA 1.603 57.320 55.803 -0.142 0.000 0.838 190 Q CB -0.347 28.363 28.738 -0.046 0.000 0.900 190 Q HN 0.652 nan 8.270 nan 0.000 0.436 191 S N 1.117 116.736 115.700 -0.135 0.000 2.383 191 S HA -0.108 4.362 4.470 0.000 0.000 0.229 191 S C 2.056 176.559 174.600 -0.161 0.000 1.030 191 S CA 0.840 58.962 58.200 -0.129 0.000 1.002 191 S CB -0.198 62.939 63.200 -0.106 0.000 0.829 191 S HN 0.293 nan 8.310 nan 0.000 0.467 192 L N 0.769 121.873 121.223 -0.198 0.000 2.056 192 L HA -0.078 4.262 4.340 0.000 0.000 0.207 192 L C 2.677 179.424 176.870 -0.204 0.000 1.078 192 L CA 1.228 55.937 54.840 -0.219 0.000 0.749 192 L CB -0.561 41.353 42.059 -0.242 0.000 0.901 192 L HN 0.331 nan 8.230 nan 0.000 0.433 193 A N -0.651 121.997 122.820 -0.287 0.000 2.119 193 A HA -0.118 4.202 4.320 0.000 0.000 0.217 193 A C 1.751 179.190 177.584 -0.242 0.000 1.153 193 A CA 1.194 53.019 52.037 -0.353 0.000 0.692 193 A CB -0.389 18.079 19.000 -0.887 0.000 0.799 193 A HN 0.372 nan 8.150 nan 0.000 0.458 194 N N -0.627 117.954 118.700 -0.199 0.000 2.412 194 N HA 0.237 4.977 4.740 0.000 0.000 0.184 194 N C 0.763 176.216 175.510 -0.096 0.000 1.101 194 N CA 0.904 53.878 53.050 -0.128 0.000 0.881 194 N CB 0.069 38.490 38.487 -0.110 0.000 0.969 194 N HN 0.549 nan 8.380 nan 0.000 0.459 195 A N 0.511 123.269 122.820 -0.104 0.000 2.832 195 A HA -0.213 4.107 4.320 0.000 0.000 0.280 195 A C 0.151 177.695 177.584 -0.067 0.000 1.464 195 A CA 0.935 52.925 52.037 -0.079 0.000 0.804 195 A CB -2.074 16.892 19.000 -0.057 0.000 1.020 195 A HN 0.300 nan 8.150 nan 0.000 0.563 196 D N -0.178 120.175 120.400 -0.078 0.000 2.564 196 D HA 0.346 4.986 4.640 0.000 0.000 0.226 196 D C 1.062 177.327 176.300 -0.058 0.000 1.149 196 D CA 0.102 54.065 54.000 -0.062 0.000 0.994 196 D CB 0.070 40.830 40.800 -0.066 0.000 1.029 196 D HN 0.597 nan 8.370 nan 0.000 0.517 197 E N 2.055 122.228 120.200 -0.045 0.000 2.114 197 E HA -0.256 4.094 4.350 0.000 0.000 0.199 197 E C 1.436 178.027 176.600 -0.015 0.000 1.008 197 E CA 1.433 57.815 56.400 -0.031 0.000 0.810 197 E CB 0.373 30.064 29.700 -0.015 0.000 0.739 197 E HN 0.356 nan 8.360 nan 0.000 0.456 198 K N -0.269 120.123 120.400 -0.013 0.000 1.991 198 K HA -0.162 4.158 4.320 0.000 0.000 0.212 198 K C 2.195 178.794 176.600 -0.002 0.000 1.049 198 K CA 1.272 57.557 56.287 -0.002 0.000 0.932 198 K CB -0.252 32.244 32.500 -0.006 0.000 0.717 198 K HN 0.145 nan 8.250 nan 0.000 0.441 199 A N 1.004 123.812 122.820 -0.020 0.000 2.024 199 A HA -0.117 4.203 4.320 0.000 0.000 0.220 199 A C 2.321 179.896 177.584 -0.015 0.000 1.164 199 A CA 1.371 53.393 52.037 -0.025 0.000 0.643 199 A CB -0.559 18.411 19.000 -0.049 0.000 0.806 199 A HN 0.097 nan 8.150 nan 0.000 0.451 200 V N 0.817 120.716 119.914 -0.025 0.000 2.379 200 V HA -0.223 3.897 4.120 0.000 0.000 0.245 200 V C 2.236 178.373 176.094 0.071 0.000 1.044 200 V CA 1.971 64.255 62.300 -0.026 0.000 1.036 200 V CB -0.809 30.951 31.823 -0.105 0.000 0.664 200 V HN 0.587 nan 8.190 nan 0.000 0.453 201 N N 0.598 119.341 118.700 0.072 0.000 2.171 201 N HA -0.084 4.656 4.740 0.000 0.000 0.184 201 N C 2.004 177.579 175.510 0.108 0.000 1.021 201 N CA 1.540 54.657 53.050 0.111 0.000 0.854 201 N CB -0.334 38.199 38.487 0.077 0.000 0.994 201 N HN 0.463 nan 8.380 nan 0.000 0.426 202 A N 1.161 124.023 122.820 0.069 0.000 1.859 202 A HA -0.175 4.145 4.320 0.000 0.000 0.217 202 A C 2.427 180.062 177.584 0.084 0.000 1.198 202 A CA 2.382 54.456 52.037 0.062 0.000 0.629 202 A CB -1.245 17.772 19.000 0.029 0.000 0.830 202 A HN 0.321 nan 8.150 nan 0.000 0.446 203 T N -0.433 114.166 114.554 0.075 0.000 2.777 203 T HA -0.106 4.244 4.350 0.000 0.000 0.266 203 T C 2.009 176.804 174.700 0.158 0.000 1.040 203 T CA 1.843 63.994 62.100 0.085 0.000 1.141 203 T CB -0.632 68.263 68.868 0.045 0.000 0.868 203 T HN 0.561 nan 8.240 nan 0.000 0.444 204 T N 1.687 116.380 114.554 0.231 0.000 2.684 204 T HA -0.115 4.235 4.350 0.000 0.000 0.267 204 T C 1.976 176.921 174.700 0.408 0.000 1.036 204 T CA 1.373 63.695 62.100 0.370 0.000 1.148 204 T CB -0.294 68.856 68.868 0.470 0.000 0.863 204 T HN 0.287 nan 8.240 nan 0.000 0.436 205 E N 1.186 121.574 120.200 0.313 0.000 2.012 205 E HA -0.125 4.225 4.350 0.000 0.000 0.197 205 E C 2.245 179.011 176.600 0.277 0.000 1.007 205 E CA 1.338 57.917 56.400 0.298 0.000 0.816 205 E CB -0.330 29.469 29.700 0.166 0.000 0.762 205 E HN 0.356 nan 8.360 nan 0.000 0.451 206 R N 0.065 120.674 120.500 0.181 0.000 2.165 206 R HA -0.229 4.111 4.340 0.000 0.000 0.254 206 R C 2.387 178.777 176.300 0.150 0.000 1.153 206 R CA 1.877 58.063 56.100 0.142 0.000 0.971 206 R CB -0.627 29.734 30.300 0.102 0.000 0.878 206 R HN 0.236 nan 8.270 nan 0.000 0.449 207 L N -0.694 120.613 121.223 0.139 0.000 2.042 207 L HA -0.206 4.134 4.340 0.000 0.000 0.210 207 L C 2.159 179.071 176.870 0.069 0.000 1.076 207 L CA 1.581 56.460 54.840 0.064 0.000 0.749 207 L CB -0.362 41.681 42.059 -0.027 0.000 0.893 207 L HN 0.219 nan 8.230 nan 0.000 0.432 208 F N -1.315 118.767 119.950 0.221 0.000 2.219 208 F HA -0.121 4.406 4.527 0.000 0.000 0.294 208 F C 2.904 178.747 175.800 0.072 0.000 1.086 208 F CA 1.104 59.173 58.000 0.115 0.000 1.330 208 F CB -0.772 38.206 39.000 -0.037 0.000 1.047 208 F HN 0.023 nan 8.300 nan 0.000 0.495 209 S N 0.636 116.489 115.700 0.255 0.000 2.365 209 S HA -0.223 4.247 4.470 0.000 0.000 0.221 209 S C 0.996 175.666 174.600 0.116 0.000 1.037 209 S CA 1.072 59.358 58.200 0.145 0.000 1.060 209 S CB -1.091 62.184 63.200 0.125 0.000 0.974 209 S HN 0.501 nan 8.310 nan 0.000 0.427 210 E N 2.229 122.504 120.200 0.125 0.000 2.438 210 E HA 0.169 4.519 4.350 0.000 0.000 0.261 210 E C -2.524 174.118 176.600 0.072 0.000 1.103 210 E CA -1.542 54.923 56.400 0.107 0.000 0.959 210 E CB -0.477 29.305 29.700 0.137 0.000 0.958 210 E HN 0.247 nan 8.360 nan 0.000 0.447 211 P HA -0.070 nan 4.420 nan 0.000 0.268 211 P C 0.371 177.642 177.300 -0.048 0.000 1.205 211 P CA -0.294 62.719 63.100 -0.145 0.000 0.771 211 P CB 0.492 31.860 31.700 -0.552 0.000 0.858 212 L N 3.172 124.405 121.223 0.016 0.000 1.997 212 L HA -0.233 4.107 4.340 0.000 0.000 0.216 212 L C 1.529 178.406 176.870 0.011 0.000 1.074 212 L CA 2.064 56.918 54.840 0.023 0.000 0.763 212 L CB -0.952 41.096 42.059 -0.018 0.000 0.890 212 L HN 0.403 nan 8.230 nan 0.000 0.434 213 D N -1.676 118.727 120.400 0.005 0.000 2.392 213 D HA -0.081 4.559 4.640 0.000 0.000 0.228 213 D C 0.191 176.620 176.300 0.214 0.000 1.003 213 D CA 0.441 54.487 54.000 0.077 0.000 0.917 213 D CB -0.172 40.676 40.800 0.080 0.000 0.890 213 D HN 0.545 nan 8.370 nan 0.000 0.532 214 H N 0.043 119.126 119.070 0.023 0.000 2.527 214 H HA 0.347 4.903 4.556 0.000 0.000 0.321 214 H C 0.195 175.531 175.328 0.015 0.000 1.087 214 H CA -0.534 55.528 56.048 0.023 0.000 1.337 214 H CB 0.912 30.695 29.762 0.035 0.000 1.440 214 H HN -0.230 nan 8.280 nan 0.000 0.490 215 R N 1.778 122.334 120.500 0.094 0.000 2.711 215 R HA 0.206 4.546 4.340 0.000 0.000 0.350 215 R C 0.164 176.475 176.300 0.017 0.000 1.146 215 R CA -0.501 55.623 56.100 0.042 0.000 1.190 215 R CB 0.738 31.049 30.300 0.019 0.000 1.312 215 R HN 0.601 nan 8.270 nan 0.000 0.635 216 G N 1.242 110.051 108.800 0.014 0.000 2.343 216 G HA2 0.359 4.319 3.960 0.000 0.000 0.254 216 G HA3 0.359 4.319 3.960 0.000 0.000 0.254 216 G C -0.271 174.641 174.900 0.021 0.000 1.277 216 G CA 0.082 45.179 45.100 -0.005 0.000 0.909 216 G HN 0.471 nan 8.290 nan 0.000 0.502 217 E N -0.246 119.969 120.200 0.025 0.000 2.398 217 E HA 0.419 4.769 4.350 0.000 0.000 0.280 217 E C -1.954 174.680 176.600 0.057 0.000 1.122 217 E CA -1.025 55.405 56.400 0.050 0.000 0.873 217 E CB 1.163 30.887 29.700 0.040 0.000 1.294 217 E HN 0.322 nan 8.360 nan 0.000 0.435 218 V N 1.168 121.141 119.914 0.098 0.000 2.487 218 V HA 0.509 4.629 4.120 0.000 0.000 0.298 218 V C -0.794 175.362 176.094 0.104 0.000 1.028 218 V CA -0.754 61.596 62.300 0.084 0.000 0.860 218 V CB 1.655 33.520 31.823 0.069 0.000 0.991 218 V HN 0.567 nan 8.190 nan 0.000 0.427 219 V N 5.868 125.819 119.914 0.061 0.000 2.407 219 V HA 0.429 4.549 4.120 0.000 0.000 0.291 219 V C -0.403 175.707 176.094 0.026 0.000 1.018 219 V CA -0.609 61.722 62.300 0.052 0.000 0.842 219 V CB 1.586 33.427 31.823 0.030 0.000 0.996 219 V HN 0.621 nan 8.190 nan 0.000 0.426 220 L N 6.002 127.236 121.223 0.018 0.000 2.313 220 L HA 0.491 4.831 4.340 0.000 0.000 0.282 220 L C -0.172 176.666 176.870 -0.054 0.000 1.092 220 L CA 0.571 55.398 54.840 -0.021 0.000 0.831 220 L CB 1.361 43.394 42.059 -0.044 0.000 1.159 220 L HN 0.492 nan 8.230 nan 0.000 0.442 221 V N 3.491 123.382 119.914 -0.039 0.000 2.531 221 V HA 0.547 4.667 4.120 0.000 0.000 0.301 221 V C 0.506 176.575 176.094 -0.042 0.000 1.034 221 V CA -0.893 61.379 62.300 -0.047 0.000 0.865 221 V CB 1.676 33.485 31.823 -0.024 0.000 0.995 221 V HN 0.806 nan 8.190 nan 0.000 0.424 222 G N 2.639 111.401 108.800 -0.063 0.000 2.358 222 G HA2 0.449 4.409 3.960 0.000 0.000 0.273 222 G HA3 0.449 4.409 3.960 0.000 0.000 0.273 222 G C 0.823 175.710 174.900 -0.021 0.000 1.215 222 G CA 0.372 45.445 45.100 -0.045 0.000 0.910 222 G HN 1.078 nan 8.290 nan 0.000 0.467 223 A N 2.069 124.887 122.820 -0.002 0.000 2.072 223 A HA 0.587 4.907 4.320 0.000 0.000 0.216 223 A C 1.601 179.182 177.584 -0.006 0.000 1.156 223 A CA 1.366 53.405 52.037 0.002 0.000 0.701 223 A CB -0.566 18.448 19.000 0.023 0.000 0.816 223 A HN 2.431 nan 8.150 nan 0.000 0.458 224 G N -1.231 107.565 108.800 -0.006 0.000 2.661 224 G HA2 -0.076 3.885 3.960 0.000 0.000 0.685 224 G HA3 -0.076 3.885 3.960 0.000 0.000 0.685 224 G C -1.818 173.066 174.900 -0.026 0.000 1.298 224 G CA -0.224 44.864 45.100 -0.019 0.000 0.855 224 G HN 0.102 nan 8.290 nan 0.000 0.560 225 P HA 0.126 nan 4.420 nan 0.000 0.234 225 P C 1.342 178.592 177.300 -0.084 0.000 1.167 225 P CA 2.412 65.466 63.100 -0.076 0.000 0.763 225 P CB 0.277 31.898 31.700 -0.131 0.000 0.835 226 G N -0.782 107.969 108.800 -0.082 0.000 4.332 226 G HA2 -0.143 3.817 3.960 0.000 0.000 0.198 226 G HA3 -0.143 3.817 3.960 0.000 0.000 0.198 226 G C -0.394 174.471 174.900 -0.059 0.000 1.460 226 G CA -0.201 44.861 45.100 -0.064 0.000 0.900 226 G HN 0.307 nan 8.290 nan 0.000 0.325 227 D N 2.223 122.563 120.400 -0.101 0.000 2.520 227 D HA 0.411 5.051 4.640 0.000 0.000 0.243 227 D C 1.652 177.942 176.300 -0.018 0.000 1.160 227 D CA 0.744 54.712 54.000 -0.053 0.000 0.877 227 D CB 1.281 42.030 40.800 -0.085 0.000 1.150 227 D HN 0.539 nan 8.370 nan 0.000 0.494 228 A N 3.578 126.401 122.820 0.006 0.000 2.172 228 A HA 0.008 4.328 4.320 0.000 0.000 0.216 228 A C 1.986 179.580 177.584 0.016 0.000 1.154 228 A CA 1.351 53.392 52.037 0.006 0.000 0.701 228 A CB -0.264 18.741 19.000 0.009 0.000 0.789 228 A HN 0.642 nan 8.150 nan 0.000 0.465 229 G N -1.120 107.701 108.800 0.036 0.000 2.572 229 G HA2 0.138 4.098 3.960 0.000 0.000 0.216 229 G HA3 0.138 4.098 3.960 0.000 0.000 0.216 229 G C 0.925 175.851 174.900 0.043 0.000 1.133 229 G CA 0.404 45.534 45.100 0.050 0.000 0.791 229 G HN 0.370 nan 8.290 nan 0.000 0.538 230 L N 0.206 121.444 121.223 0.025 0.000 2.611 230 L HA 0.408 4.748 4.340 0.000 0.000 0.229 230 L C 0.685 177.555 176.870 0.001 0.000 1.137 230 L CA -0.262 54.587 54.840 0.016 0.000 0.901 230 L CB -0.254 41.795 42.059 -0.016 0.000 1.098 230 L HN 0.128 nan 8.230 nan 0.000 0.456 231 L N -0.063 121.160 121.223 -0.000 0.000 2.417 231 L HA 0.336 4.676 4.340 0.000 0.000 0.268 231 L C 0.830 177.695 176.870 -0.007 0.000 1.158 231 L CA 0.135 54.971 54.840 -0.007 0.000 0.819 231 L CB 0.831 42.885 42.059 -0.008 0.000 1.112 231 L HN 0.307 nan 8.230 nan 0.000 0.458 232 T N 1.742 116.287 114.554 -0.014 0.000 2.913 232 T HA 0.281 4.631 4.350 0.000 0.000 0.287 232 T C 1.367 176.056 174.700 -0.019 0.000 1.008 232 T CA -0.808 61.282 62.100 -0.017 0.000 1.067 232 T CB 0.826 69.681 68.868 -0.023 0.000 0.996 232 T HN 0.459 nan 8.240 nan 0.000 0.513 233 L N 1.221 122.431 121.223 -0.021 0.000 1.990 233 L HA -0.032 4.308 4.340 0.000 0.000 0.213 233 L C 2.720 179.573 176.870 -0.027 0.000 1.072 233 L CA 1.880 56.704 54.840 -0.025 0.000 0.755 233 L CB -1.346 40.694 42.059 -0.032 0.000 0.889 233 L HN 0.885 nan 8.230 nan 0.000 0.432 234 K N -0.545 119.837 120.400 -0.030 0.000 2.044 234 K HA -0.184 4.136 4.320 0.000 0.000 0.210 234 K C 2.089 178.675 176.600 -0.023 0.000 1.049 234 K CA 1.623 57.893 56.287 -0.028 0.000 0.927 234 K CB -0.609 31.875 32.500 -0.027 0.000 0.713 234 K HN 0.367 nan 8.250 nan 0.000 0.443 235 G N 1.529 110.315 108.800 -0.024 0.000 2.440 235 G HA2 -0.280 3.680 3.960 0.000 0.000 0.218 235 G HA3 -0.280 3.680 3.960 0.000 0.000 0.218 235 G C 1.475 176.363 174.900 -0.019 0.000 1.154 235 G CA 0.962 46.049 45.100 -0.023 0.000 0.767 235 G HN 0.374 nan 8.290 nan 0.000 0.552 236 L N -0.168 121.044 121.223 -0.019 0.000 2.093 236 L HA -0.044 4.296 4.340 0.000 0.000 0.208 236 L C 3.047 179.906 176.870 -0.018 0.000 1.085 236 L CA 1.391 56.220 54.840 -0.018 0.000 0.755 236 L CB -0.258 41.791 42.059 -0.017 0.000 0.904 236 L HN 0.289 nan 8.230 nan 0.000 0.435 237 Q N -0.747 119.042 119.800 -0.019 0.000 2.135 237 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 237 Q C 2.203 178.195 176.000 -0.014 0.000 0.981 237 Q CA 1.471 57.263 55.803 -0.018 0.000 0.856 237 Q CB -0.161 28.565 28.738 -0.021 0.000 0.902 237 Q HN 0.540 nan 8.270 nan 0.000 0.425 238 Q N 0.543 120.334 119.800 -0.014 0.000 2.046 238 Q HA -0.061 4.279 4.340 0.000 0.000 0.200 238 Q C 2.100 178.094 176.000 -0.010 0.000 0.975 238 Q CA 1.130 56.927 55.803 -0.010 0.000 0.836 238 Q CB -0.203 28.529 28.738 -0.009 0.000 0.896 238 Q HN 0.459 nan 8.270 nan 0.000 0.428 239 I N 0.993 121.555 120.570 -0.014 0.000 2.567 239 I HA -0.246 3.924 4.170 0.000 0.000 0.257 239 I C 2.017 178.122 176.117 -0.020 0.000 1.184 239 I CA 0.958 62.246 61.300 -0.019 0.000 1.451 239 I CB -0.031 37.954 38.000 -0.025 0.000 1.089 239 I HN 0.234 nan 8.210 nan 0.000 0.441 240 Q N -0.430 119.361 119.800 -0.016 0.000 2.408 240 Q HA -0.073 4.267 4.340 0.000 0.000 0.205 240 Q C 1.196 177.191 176.000 -0.009 0.000 0.919 240 Q CA 0.505 56.299 55.803 -0.014 0.000 0.932 240 Q CB 0.380 29.110 28.738 -0.013 0.000 1.058 240 Q HN 0.348 nan 8.270 nan 0.000 0.517 241 Q N -0.283 119.513 119.800 -0.007 0.000 2.172 241 Q HA 0.284 4.624 4.340 0.000 0.000 0.217 241 Q C -0.797 175.202 176.000 -0.001 0.000 0.832 241 Q CA -0.202 55.600 55.803 -0.002 0.000 1.010 241 Q CB 1.180 29.917 28.738 -0.001 0.000 1.133 241 Q HN 0.214 nan 8.270 nan 0.000 0.489 242 A N -0.050 122.768 122.820 -0.003 0.000 2.354 242 A HA 0.290 4.610 4.320 0.000 0.000 0.269 242 A C 0.214 177.799 177.584 0.002 0.000 1.109 242 A CA -0.285 51.752 52.037 0.000 0.000 0.800 242 A CB 0.488 19.488 19.000 -0.001 0.000 1.045 242 A HN 0.193 nan 8.150 nan 0.000 0.489 243 D N 0.372 120.775 120.400 0.006 0.000 2.262 243 D HA 0.146 4.786 4.640 0.000 0.000 0.212 243 D C 0.236 176.542 176.300 0.011 0.000 0.964 243 D CA 1.028 55.032 54.000 0.007 0.000 0.875 243 D CB 0.397 41.200 40.800 0.005 0.000 0.996 243 D HN 0.507 nan 8.370 nan 0.000 0.497 244 I N 0.715 121.294 120.570 0.015 0.000 2.686 244 I HA 0.254 4.424 4.170 0.000 0.000 0.295 244 I C -1.757 174.382 176.117 0.036 0.000 1.114 244 I CA -0.762 60.554 61.300 0.027 0.000 1.038 244 I CB 2.478 40.494 38.000 0.027 0.000 1.238 244 I HN -0.407 nan 8.210 nan 0.000 0.420 245 V N 7.457 127.405 119.914 0.058 0.000 2.407 245 V HA 0.362 4.482 4.120 0.000 0.000 0.291 245 V C -0.336 175.870 176.094 0.187 0.000 1.018 245 V CA -0.650 61.697 62.300 0.079 0.000 0.842 245 V CB 1.569 33.402 31.823 0.016 0.000 0.996 245 V HN 0.437 nan 8.190 nan 0.000 0.426 246 V N 6.799 126.811 119.914 0.163 0.000 2.364 246 V HA 0.533 4.653 4.120 0.000 0.000 0.272 246 V C -0.450 175.787 176.094 0.239 0.000 1.036 246 V CA -0.447 61.955 62.300 0.170 0.000 0.880 246 V CB 0.492 32.351 31.823 0.060 0.000 0.991 246 V HN 0.887 nan 8.190 nan 0.000 0.460 247 Y N 2.178 122.498 120.300 0.033 0.000 2.609 247 Y HA 0.872 5.422 4.550 0.000 0.000 0.342 247 Y C -0.792 175.135 175.900 0.044 0.000 1.058 247 Y CA -1.514 56.615 58.100 0.049 0.000 1.055 247 Y CB 1.701 40.213 38.460 0.086 0.000 1.292 247 Y HN 0.661 nan 8.280 nan 0.000 0.476 248 D N -0.152 120.255 120.400 0.011 0.000 2.419 248 D HA 0.346 4.986 4.640 0.000 0.000 0.234 248 D C 0.599 176.994 176.300 0.157 0.000 1.014 248 D CA -1.054 52.886 54.000 -0.100 0.000 0.919 248 D CB 1.768 42.507 40.800 -0.102 0.000 1.366 248 D HN 0.523 nan 8.370 nan 0.000 0.490 249 R N 0.459 121.105 120.500 0.245 0.000 2.198 249 R HA -0.120 4.220 4.340 0.000 0.000 0.258 249 R C 1.291 177.700 176.300 0.182 0.000 1.173 249 R CA 1.533 57.823 56.100 0.316 0.000 0.991 249 R CB -0.794 29.667 30.300 0.268 0.000 0.879 249 R HN 0.708 nan 8.270 nan 0.000 0.460 250 L N 0.102 121.403 121.223 0.129 0.000 2.627 250 L HA 0.104 4.444 4.340 0.000 0.000 0.233 250 L C -0.243 176.685 176.870 0.097 0.000 1.144 250 L CA -0.264 54.633 54.840 0.094 0.000 0.892 250 L CB 0.241 42.343 42.059 0.072 0.000 1.039 250 L HN -0.096 nan 8.230 nan 0.000 0.442 251 V N -0.324 119.679 119.914 0.149 0.000 2.364 251 V HA 0.115 4.235 4.120 0.000 0.000 0.272 251 V C 0.794 176.958 176.094 0.117 0.000 1.036 251 V CA -0.210 62.173 62.300 0.139 0.000 0.880 251 V CB 1.455 33.408 31.823 0.216 0.000 0.991 251 V HN 0.161 nan 8.190 nan 0.000 0.460 252 S N 3.212 118.947 115.700 0.057 0.000 2.558 252 S HA -0.043 4.427 4.470 0.000 0.000 0.287 252 S C 1.247 175.861 174.600 0.023 0.000 1.321 252 S CA -0.319 57.901 58.200 0.032 0.000 1.048 252 S CB 0.342 63.546 63.200 0.006 0.000 0.844 252 S HN 0.835 nan 8.310 nan 0.000 0.512 253 D N 2.331 122.740 120.400 0.016 0.000 2.123 253 D HA -0.118 4.522 4.640 0.000 0.000 0.196 253 D C 1.400 177.690 176.300 -0.016 0.000 0.992 253 D CA 1.347 55.346 54.000 -0.001 0.000 0.833 253 D CB -0.172 40.626 40.800 -0.004 0.000 0.954 253 D HN 0.633 nan 8.370 nan 0.000 0.455 254 D N 0.422 120.817 120.400 -0.008 0.000 2.149 254 D HA -0.128 4.512 4.640 0.000 0.000 0.198 254 D C 2.189 178.480 176.300 -0.016 0.000 0.990 254 D CA 0.386 54.381 54.000 -0.008 0.000 0.839 254 D CB 0.048 40.849 40.800 0.002 0.000 0.948 254 D HN 0.261 nan 8.370 nan 0.000 0.460 255 I N 0.939 121.499 120.570 -0.017 0.000 2.252 255 I HA -0.175 3.995 4.170 0.000 0.000 0.245 255 I C 2.321 178.408 176.117 -0.051 0.000 1.102 255 I CA 0.721 62.007 61.300 -0.024 0.000 1.385 255 I CB -0.564 37.427 38.000 -0.015 0.000 1.064 255 I HN 0.025 nan 8.210 nan 0.000 0.414 256 M N 0.509 120.065 119.600 -0.074 0.000 2.159 256 M HA -0.166 4.314 4.480 0.000 0.000 0.263 256 M C 1.714 177.955 176.300 -0.099 0.000 1.063 256 M CA 1.274 56.492 55.300 -0.135 0.000 1.110 256 M CB -1.563 30.925 32.600 -0.187 0.000 1.374 256 M HN 0.249 nan 8.290 nan 0.000 0.411 257 N N 0.671 119.333 118.700 -0.063 0.000 2.519 257 N HA -0.060 4.680 4.740 0.000 0.000 0.186 257 N C 1.577 177.063 175.510 -0.041 0.000 1.062 257 N CA 0.842 53.864 53.050 -0.046 0.000 0.910 257 N CB -0.204 38.266 38.487 -0.029 0.000 0.958 257 N HN 0.436 nan 8.380 nan 0.000 0.445 258 L N -0.152 121.044 121.223 -0.044 0.000 2.567 258 L HA 0.152 4.492 4.340 0.000 0.000 0.225 258 L C 0.802 177.646 176.870 -0.042 0.000 1.119 258 L CA -0.116 54.703 54.840 -0.036 0.000 0.871 258 L CB 0.189 42.231 42.059 -0.029 0.000 1.036 258 L HN -0.088 nan 8.230 nan 0.000 0.459 259 V N 1.323 121.201 119.914 -0.061 0.000 2.686 259 V HA 0.117 4.237 4.120 0.000 0.000 0.295 259 V C 0.844 176.910 176.094 -0.048 0.000 1.055 259 V CA -0.487 61.775 62.300 -0.063 0.000 1.050 259 V CB 1.024 32.787 31.823 -0.100 0.000 0.984 259 V HN 0.317 nan 8.190 nan 0.000 0.482 260 R N 4.463 124.942 120.500 -0.035 0.000 2.504 260 R HA -0.112 4.228 4.340 0.000 0.000 0.302 260 R C 1.381 177.667 176.300 -0.023 0.000 0.893 260 R CA 0.388 56.474 56.100 -0.023 0.000 1.138 260 R CB 0.123 30.414 30.300 -0.016 0.000 0.880 260 R HN 0.891 nan 8.270 nan 0.000 0.415 261 R N 2.478 122.967 120.500 -0.019 0.000 2.271 261 R HA -0.255 4.085 4.340 0.000 0.000 0.235 261 R C 0.319 176.610 176.300 -0.014 0.000 1.112 261 R CA 2.587 58.677 56.100 -0.016 0.000 0.886 261 R CB -0.250 30.044 30.300 -0.010 0.000 0.934 261 R HN 0.633 nan 8.270 nan 0.000 0.420 262 D N -0.874 119.522 120.400 -0.008 0.000 2.683 262 D HA 0.430 5.070 4.640 0.000 0.000 0.309 262 D C -1.536 174.764 176.300 0.000 0.000 1.238 262 D CA 0.050 54.048 54.000 -0.003 0.000 0.936 262 D CB 0.788 41.589 40.800 0.002 0.000 1.001 262 D HN 0.394 nan 8.370 nan 0.000 0.505 263 A N 1.505 124.323 122.820 -0.004 0.000 2.304 263 A HA 0.430 4.750 4.320 0.000 0.000 0.323 263 A C -0.064 177.525 177.584 0.008 0.000 1.195 263 A CA -0.811 51.227 52.037 0.001 0.000 0.826 263 A CB 0.786 19.782 19.000 -0.007 0.000 1.184 263 A HN 0.135 nan 8.150 nan 0.000 0.496 264 D N 1.640 122.052 120.400 0.020 0.000 2.472 264 D HA 0.146 4.786 4.640 0.000 0.000 0.237 264 D C 0.239 176.574 176.300 0.058 0.000 1.141 264 D CA 0.889 54.911 54.000 0.037 0.000 0.875 264 D CB 0.629 41.452 40.800 0.039 0.000 1.192 264 D HN 0.466 nan 8.370 nan 0.000 0.450 265 R N 0.518 121.074 120.500 0.093 0.000 2.732 265 R HA 0.656 4.996 4.340 0.000 0.000 0.278 265 R C -0.856 175.606 176.300 0.269 0.000 0.976 265 R CA -0.983 55.231 56.100 0.189 0.000 0.963 265 R CB 1.845 32.247 30.300 0.170 0.000 1.150 265 R HN 0.121 nan 8.270 nan 0.000 0.478 266 V N 3.390 123.528 119.914 0.374 0.000 2.498 266 V HA 0.190 4.310 4.120 0.000 0.000 0.283 266 V C -1.011 175.115 176.094 0.054 0.000 1.015 266 V CA -0.748 61.671 62.300 0.199 0.000 0.867 266 V CB 1.079 32.960 31.823 0.097 0.000 1.025 266 V HN 0.575 nan 8.190 nan 0.000 0.441 267 F N 6.021 125.841 119.950 -0.216 0.000 2.467 267 F HA 0.452 4.979 4.527 0.000 0.000 0.362 267 F C 0.921 176.541 175.800 -0.299 0.000 1.090 267 F CA -0.013 57.648 58.000 -0.565 0.000 1.202 267 F CB 1.558 40.333 39.000 -0.374 0.000 1.113 267 F HN 0.356 nan 8.300 nan 0.000 0.541 268 V N 3.866 123.194 119.914 -0.977 0.000 3.252 268 V HA 0.529 4.649 4.120 0.000 0.000 0.320 268 V C 0.817 176.438 176.094 -0.789 0.000 1.459 268 V CA 0.396 62.287 62.300 -0.682 0.000 1.095 268 V CB -0.427 31.189 31.823 -0.345 0.000 0.997 268 V HN 0.832 nan 8.190 nan 0.000 0.469 269 G N 0.191 108.133 108.800 -1.430 0.000 2.531 269 G HA2 0.343 4.303 3.960 0.000 0.000 0.253 269 G HA3 0.343 4.303 3.960 0.000 0.000 0.253 269 G C -0.358 174.304 174.900 -0.397 0.000 1.439 269 G CA -0.766 43.883 45.100 -0.751 0.000 1.056 269 G HN 0.191 nan 8.290 nan 0.000 0.555 270 K N 0.386 120.746 120.400 -0.066 0.000 2.298 270 K HA 0.216 4.536 4.320 0.000 0.000 0.280 270 K C -0.284 176.446 176.600 0.217 0.000 1.032 270 K CA 0.024 56.343 56.287 0.052 0.000 0.958 270 K CB 1.202 33.734 32.500 0.054 0.000 0.978 270 K HN 0.295 nan 8.250 nan 0.000 0.472 271 R N 1.784 122.406 120.500 0.203 0.000 2.288 271 R HA 0.290 4.630 4.340 0.000 0.000 0.326 271 R C -0.249 176.144 176.300 0.154 0.000 0.959 271 R CA -0.145 56.105 56.100 0.251 0.000 0.834 271 R CB 1.279 31.741 30.300 0.269 0.000 1.157 271 R HN 0.906 nan 8.270 nan 0.000 0.470 276 C N 4.145 123.475 119.300 0.050 0.000 2.350 276 C HA 0.644 5.104 4.460 0.000 0.000 0.348 276 C C 0.112 175.095 174.990 -0.012 0.000 1.260 276 C CA -0.368 58.648 59.018 -0.004 0.000 1.966 276 C CB -0.220 27.506 27.740 -0.023 0.000 2.380 276 C HN 0.639 nan 8.230 nan 0.000 0.535 277 V N 9.177 129.055 119.914 -0.061 0.000 2.455 277 V HA 0.276 4.396 4.120 0.000 0.000 0.273 277 V C -1.510 174.550 176.094 -0.057 0.000 1.045 277 V CA -0.854 61.407 62.300 -0.066 0.000 0.976 277 V CB 0.897 32.649 31.823 -0.118 0.000 0.993 277 V HN 0.837 nan 8.190 nan 0.000 0.475 278 P HA 0.054 nan 4.420 nan 0.000 0.268 278 P C 0.301 177.577 177.300 -0.041 0.000 1.204 278 P CA -0.122 62.958 63.100 -0.033 0.000 0.768 278 P CB 1.122 32.809 31.700 -0.022 0.000 0.842 279 Q N 2.196 121.972 119.800 -0.039 0.000 2.112 279 Q HA -0.227 4.114 4.340 0.000 0.000 0.206 279 Q C 1.725 177.702 176.000 -0.038 0.000 0.987 279 Q CA 1.946 57.725 55.803 -0.041 0.000 0.858 279 Q CB -0.438 28.279 28.738 -0.035 0.000 0.905 279 Q HN 0.383 nan 8.270 nan 0.000 0.420 280 E N 0.039 120.220 120.200 -0.032 0.000 2.204 280 E HA -0.187 4.163 4.350 0.000 0.000 0.195 280 E C 1.693 178.275 176.600 -0.029 0.000 0.990 280 E CA 1.000 57.383 56.400 -0.030 0.000 0.821 280 E CB -0.027 29.658 29.700 -0.024 0.000 0.750 280 E HN 0.621 nan 8.360 nan 0.000 0.477 281 E N 0.354 120.536 120.200 -0.030 0.000 2.072 281 E HA -0.105 4.245 4.350 0.000 0.000 0.190 281 E C 2.192 178.771 176.600 -0.035 0.000 0.982 281 E CA 0.578 56.960 56.400 -0.029 0.000 0.803 281 E CB 0.015 29.697 29.700 -0.031 0.000 0.755 281 E HN 0.173 nan 8.360 nan 0.000 0.453 282 I N 1.629 122.173 120.570 -0.044 0.000 2.142 282 I HA -0.301 3.869 4.170 0.000 0.000 0.240 282 I C 2.048 178.141 176.117 -0.040 0.000 1.078 282 I CA 0.981 62.251 61.300 -0.049 0.000 1.343 282 I CB -0.584 37.379 38.000 -0.061 0.000 1.046 282 I HN 0.155 nan 8.210 nan 0.000 0.405 283 N N 0.782 119.458 118.700 -0.041 0.000 2.094 283 N HA -0.271 4.469 4.740 0.000 0.000 0.191 283 N C 1.855 177.343 175.510 -0.037 0.000 1.023 283 N CA 1.377 54.401 53.050 -0.044 0.000 0.857 283 N CB -0.520 37.938 38.487 -0.047 0.000 1.013 283 N HN 0.377 nan 8.380 nan 0.000 0.426 284 Q N 0.771 120.554 119.800 -0.030 0.000 2.172 284 Q HA 0.133 4.473 4.340 0.000 0.000 0.200 284 Q C 1.929 177.918 176.000 -0.018 0.000 0.964 284 Q CA 0.784 56.574 55.803 -0.022 0.000 0.855 284 Q CB -0.156 28.571 28.738 -0.018 0.000 0.918 284 Q HN 0.439 nan 8.270 nan 0.000 0.444 285 I N -0.396 120.162 120.570 -0.020 0.000 2.252 285 I HA -0.260 3.910 4.170 0.000 0.000 0.245 285 I C 1.911 178.021 176.117 -0.012 0.000 1.102 285 I CA 0.753 62.044 61.300 -0.014 0.000 1.385 285 I CB -0.338 37.653 38.000 -0.015 0.000 1.064 285 I HN 0.200 nan 8.210 nan 0.000 0.414 286 L N 0.386 121.599 121.223 -0.016 0.000 1.955 286 L HA -0.253 4.087 4.340 0.000 0.000 0.213 286 L C 2.644 179.506 176.870 -0.013 0.000 1.072 286 L CA 1.537 56.368 54.840 -0.014 0.000 0.755 286 L CB -0.752 41.292 42.059 -0.025 0.000 0.888 286 L HN 0.299 nan 8.230 nan 0.000 0.432 287 L N -0.151 121.061 121.223 -0.018 0.000 2.012 287 L HA -0.280 4.060 4.340 0.000 0.000 0.210 287 L C 2.948 179.815 176.870 -0.005 0.000 1.073 287 L CA 1.474 56.308 54.840 -0.011 0.000 0.748 287 L CB -0.198 41.852 42.059 -0.014 0.000 0.891 287 L HN 0.236 nan 8.230 nan 0.000 0.431 288 R N -0.240 120.256 120.500 -0.008 0.000 2.073 288 R HA -0.177 4.163 4.340 0.000 0.000 0.234 288 R C 2.160 178.450 176.300 -0.015 0.000 1.134 288 R CA 1.665 57.760 56.100 -0.007 0.000 0.952 288 R CB -0.082 30.215 30.300 -0.006 0.000 0.850 288 R HN 0.401 nan 8.270 nan 0.000 0.433 289 E N -0.434 119.757 120.200 -0.016 0.000 2.274 289 E HA -0.108 4.242 4.350 0.000 0.000 0.194 289 E C 1.629 178.206 176.600 -0.039 0.000 0.996 289 E CA 0.965 57.351 56.400 -0.024 0.000 0.840 289 E CB 0.131 29.825 29.700 -0.012 0.000 0.772 289 E HN 0.464 nan 8.360 nan 0.000 0.491 290 A N 0.938 123.742 122.820 -0.026 0.000 2.021 290 A HA -0.115 4.205 4.320 0.000 0.000 0.216 290 A C 2.034 179.589 177.584 -0.048 0.000 1.163 290 A CA 0.594 52.615 52.037 -0.027 0.000 0.676 290 A CB -0.105 18.899 19.000 0.006 0.000 0.818 290 A HN 0.130 nan 8.150 nan 0.000 0.453 291 Q N 0.056 119.833 119.800 -0.039 0.000 2.083 291 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 291 Q C 1.353 177.289 176.000 -0.107 0.000 0.969 291 Q CA 1.212 56.993 55.803 -0.037 0.000 0.838 291 Q CB -0.186 28.548 28.738 -0.006 0.000 0.900 291 Q HN 0.552 nan 8.270 nan 0.000 0.436 292 K N -0.039 120.289 120.400 -0.121 0.000 2.585 292 K HA -0.031 4.289 4.320 0.000 0.000 0.194 292 K C 0.679 177.005 176.600 -0.456 0.000 1.037 292 K CA 0.558 56.734 56.287 -0.185 0.000 0.964 292 K CB -0.032 32.412 32.500 -0.094 0.000 0.787 292 K HN 0.405 nan 8.250 nan 0.000 0.488 293 G N 1.972 110.503 108.800 -0.447 0.000 2.160 293 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 293 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 293 G C -0.441 174.329 174.900 -0.217 0.000 1.022 293 G CA -0.011 44.774 45.100 -0.524 0.000 0.741 293 G HN 0.273 nan 8.290 nan 0.000 0.508 294 K N -0.422 119.902 120.400 -0.126 0.000 2.138 294 K HA 0.478 4.798 4.320 0.000 0.000 0.263 294 K C 0.556 177.142 176.600 -0.025 0.000 0.965 294 K CA -0.943 55.311 56.287 -0.054 0.000 0.868 294 K CB 1.422 33.899 32.500 -0.038 0.000 1.083 294 K HN 0.184 nan 8.250 nan 0.000 0.443 295 R N 2.956 123.451 120.500 -0.008 0.000 2.309 295 R HA 0.112 4.452 4.340 0.000 0.000 0.331 295 R C -0.779 175.525 176.300 0.008 0.000 1.116 295 R CA -0.279 55.823 56.100 0.003 0.000 0.970 295 R CB -0.026 30.277 30.300 0.004 0.000 1.024 295 R HN 0.302 nan 8.270 nan 0.000 0.472 296 V N 4.742 124.664 119.914 0.013 0.000 2.567 296 V HA 0.338 4.458 4.120 0.000 0.000 0.289 296 V C -0.053 176.055 176.094 0.023 0.000 1.049 296 V CA -0.669 61.642 62.300 0.018 0.000 0.969 296 V CB 1.762 33.594 31.823 0.016 0.000 0.995 296 V HN 0.410 nan 8.190 nan 0.000 0.471 297 V N 4.232 124.161 119.914 0.026 0.000 2.488 297 V HA 0.409 4.529 4.120 0.000 0.000 0.293 297 V C -0.175 175.941 176.094 0.037 0.000 1.027 297 V CA -0.752 61.564 62.300 0.026 0.000 0.862 297 V CB 1.797 33.631 31.823 0.017 0.000 1.008 297 V HN 0.873 nan 8.190 nan 0.000 0.428 298 R N 5.117 125.636 120.500 0.032 0.000 2.248 298 R HA 0.403 4.743 4.340 0.000 0.000 0.337 298 R C -0.823 175.503 176.300 0.042 0.000 1.106 298 R CA -0.016 56.107 56.100 0.038 0.000 0.959 298 R CB 0.166 30.477 30.300 0.018 0.000 1.075 298 R HN 0.709 nan 8.270 nan 0.000 0.480 299 L N 5.581 126.850 121.223 0.078 0.000 2.315 299 L HA 0.279 4.619 4.340 0.000 0.000 0.283 299 L C -0.097 176.823 176.870 0.083 0.000 1.089 299 L CA -0.098 54.789 54.840 0.077 0.000 0.833 299 L CB 0.519 42.642 42.059 0.107 0.000 1.170 299 L HN 0.541 nan 8.230 nan 0.000 0.442 300 K N 3.510 123.938 120.400 0.046 0.000 2.207 300 K HA 0.407 4.727 4.320 0.000 0.000 0.255 300 K C 0.037 176.666 176.600 0.047 0.000 0.941 300 K CA -0.627 55.687 56.287 0.044 0.000 0.825 300 K CB 1.917 34.430 32.500 0.021 0.000 1.119 300 K HN 0.627 nan 8.250 nan 0.000 0.430 301 G N 0.661 109.498 108.800 0.062 0.000 2.380 301 G HA2 0.346 4.306 3.960 0.000 0.000 0.242 301 G HA3 0.346 4.306 3.960 0.000 0.000 0.242 301 G C 0.863 175.798 174.900 0.058 0.000 1.298 301 G CA 0.665 45.802 45.100 0.062 0.000 0.878 301 G HN 0.724 nan 8.290 nan 0.000 0.542 302 G N 1.672 110.497 108.800 0.042 0.000 2.596 302 G HA2 -0.306 3.654 3.960 0.000 0.000 0.304 302 G HA3 -0.306 3.654 3.960 0.000 0.000 0.304 302 G C 0.223 175.137 174.900 0.024 0.000 1.189 302 G CA 0.693 45.820 45.100 0.045 0.000 0.986 302 G HN 0.999 nan 8.290 nan 0.000 0.548 303 D N 1.266 121.686 120.400 0.034 0.000 2.256 303 D HA 0.516 5.156 4.640 0.000 0.000 0.246 303 D C -1.244 175.037 176.300 -0.031 0.000 1.042 303 D CA -1.600 52.388 54.000 -0.020 0.000 0.841 303 D CB 1.972 42.760 40.800 -0.020 0.000 1.223 303 D HN 0.008 nan 8.370 nan 0.000 0.470 304 P HA -0.071 nan 4.420 nan 0.000 0.215 304 P C 0.838 178.192 177.300 0.090 0.000 1.157 304 P CA 1.279 64.301 63.100 -0.131 0.000 0.874 304 P CB 0.043 31.491 31.700 -0.420 0.000 0.790 305 F N -2.009 117.906 119.950 -0.057 0.000 2.660 305 F HA 0.252 4.779 4.527 0.000 0.000 0.302 305 F C 0.844 176.542 175.800 -0.170 0.000 1.103 305 F CA -0.444 57.500 58.000 -0.094 0.000 1.340 305 F CB 0.203 39.151 39.000 -0.087 0.000 1.048 305 F HN -0.217 nan 8.300 nan 0.000 0.551 306 I N 1.084 121.646 120.570 -0.013 0.000 2.412 306 I HA 0.129 4.299 4.170 0.000 0.000 0.279 306 I C -0.369 175.634 176.117 -0.190 0.000 1.063 306 I CA -0.344 60.801 61.300 -0.259 0.000 1.193 306 I CB -0.108 37.765 38.000 -0.211 0.000 1.370 306 I HN 0.216 nan 8.210 nan 0.000 0.479 307 F N 3.377 123.255 119.950 -0.121 0.000 3.084 307 F HA -0.260 4.267 4.527 0.000 0.000 0.286 307 F C 1.511 177.292 175.800 -0.031 0.000 0.855 307 F CA 0.244 58.173 58.000 -0.119 0.000 1.091 307 F CB -1.192 37.666 39.000 -0.237 0.000 1.177 307 F HN 0.597 nan 8.300 nan 0.000 0.542 308 G N -0.570 108.313 108.800 0.137 0.000 3.228 308 G HA2 0.310 4.270 3.960 0.000 0.000 0.245 308 G HA3 0.310 4.270 3.960 0.000 0.000 0.245 308 G C 0.743 175.694 174.900 0.085 0.000 1.051 308 G CA 0.148 45.315 45.100 0.111 0.000 0.809 308 G HN 0.351 nan 8.290 nan 0.000 0.531 309 R N -0.812 119.732 120.500 0.074 0.000 3.863 309 R HA -0.204 4.136 4.340 0.000 0.000 0.313 309 R C 1.788 178.116 176.300 0.047 0.000 1.202 309 R CA 0.363 56.484 56.100 0.035 0.000 0.852 309 R CB -1.768 28.541 30.300 0.016 0.000 1.292 309 R HN 0.388 nan 8.270 nan 0.000 0.519 310 G N -0.073 108.808 108.800 0.136 0.000 2.432 310 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 310 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 310 G C 1.442 176.439 174.900 0.163 0.000 1.135 310 G CA 0.882 46.128 45.100 0.243 0.000 0.767 310 G HN 0.480 nan 8.290 nan 0.000 0.550 311 G N 0.806 109.549 108.800 -0.094 0.000 2.421 311 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 311 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 311 G C 1.549 176.350 174.900 -0.165 0.000 1.171 311 G CA 1.070 46.000 45.100 -0.284 0.000 0.775 311 G HN 0.520 nan 8.290 nan 0.000 0.543 312 E N 0.743 120.874 120.200 -0.115 0.000 2.070 312 E HA -0.179 4.171 4.350 0.000 0.000 0.197 312 E C 2.259 178.799 176.600 -0.100 0.000 1.004 312 E CA 1.291 57.633 56.400 -0.096 0.000 0.805 312 E CB -0.208 29.452 29.700 -0.066 0.000 0.744 312 E HN 0.585 nan 8.360 nan 0.000 0.451 313 E N 0.084 120.238 120.200 -0.078 0.000 2.510 313 E HA -0.121 4.229 4.350 0.000 0.000 0.202 313 E C 1.582 178.086 176.600 -0.160 0.000 1.072 313 E CA 0.424 56.773 56.400 -0.086 0.000 0.883 313 E CB 0.082 29.754 29.700 -0.045 0.000 0.818 313 E HN 0.327 nan 8.360 nan 0.000 0.548 314 L N -0.381 120.706 121.223 -0.227 0.000 2.624 314 L HA 0.030 4.370 4.340 0.000 0.000 0.222 314 L C 2.074 178.686 176.870 -0.429 0.000 1.046 314 L CA 0.129 54.688 54.840 -0.468 0.000 0.872 314 L CB -0.054 41.672 42.059 -0.556 0.000 1.190 314 L HN 0.045 nan 8.230 nan 0.000 0.487 315 E N 0.207 120.256 120.200 -0.251 0.000 2.455 315 E HA -0.151 4.199 4.350 0.000 0.000 0.202 315 E C 1.032 177.557 176.600 -0.124 0.000 1.045 315 E CA 1.518 57.822 56.400 -0.161 0.000 0.872 315 E CB -0.512 29.121 29.700 -0.113 0.000 0.792 315 E HN 0.382 nan 8.360 nan 0.000 0.542 316 T N 0.597 115.066 114.554 -0.141 0.000 3.129 316 T HA 0.169 4.519 4.350 0.000 0.000 0.251 316 T C 1.417 176.065 174.700 -0.085 0.000 1.117 316 T CA 0.171 62.217 62.100 -0.090 0.000 1.034 316 T CB 0.073 68.895 68.868 -0.077 0.000 0.968 316 T HN 0.161 nan 8.240 nan 0.000 0.526 317 L N 0.063 121.203 121.223 -0.138 0.000 2.640 317 L HA 0.299 4.639 4.340 0.000 0.000 0.230 317 L C 2.150 179.033 176.870 0.022 0.000 1.123 317 L CA -0.198 54.607 54.840 -0.059 0.000 0.900 317 L CB -0.171 41.826 42.059 -0.104 0.000 1.146 317 L HN 0.323 nan 8.230 nan 0.000 0.484 318 C N -0.394 118.869 119.300 -0.063 0.000 2.456 318 C HA -0.063 4.397 4.460 0.000 0.000 0.279 318 C C 2.312 176.841 174.990 -0.769 0.000 1.427 318 C CA 0.726 59.587 59.018 -0.261 0.000 1.778 318 C CB -0.797 26.832 27.740 -0.185 0.000 1.842 318 C HN 0.549 nan 8.230 nan 0.000 0.531 319 H N -1.650 117.460 119.070 0.065 0.000 3.266 319 H HA 0.251 4.807 4.556 0.000 0.000 0.246 319 H C 2.283 177.642 175.328 0.053 0.000 0.998 319 H CA 0.832 56.913 56.048 0.055 0.000 1.152 319 H CB -0.468 29.317 29.762 0.038 0.000 1.466 319 H HN 0.384 nan 8.280 nan 0.000 0.481 320 A N 1.273 124.140 122.820 0.078 0.000 2.277 320 A HA -0.124 4.196 4.320 0.000 0.000 0.220 320 A C 1.962 179.592 177.584 0.076 0.000 1.181 320 A CA 1.599 53.680 52.037 0.073 0.000 0.678 320 A CB -1.180 17.848 19.000 0.047 0.000 0.795 320 A HN 0.603 nan 8.150 nan 0.000 0.489 321 G N -1.663 107.179 108.800 0.069 0.000 2.246 321 G HA2 -0.235 3.725 3.960 0.000 0.000 0.273 321 G HA3 -0.235 3.725 3.960 0.000 0.000 0.273 321 G C -0.047 174.893 174.900 0.066 0.000 1.055 321 G CA 0.330 45.472 45.100 0.071 0.000 0.851 321 G HN 0.624 nan 8.290 nan 0.000 0.500 322 I N 2.070 122.690 120.570 0.083 0.000 2.339 322 I HA 0.269 4.439 4.170 0.000 0.000 0.290 322 I C -1.596 174.612 176.117 0.152 0.000 0.994 322 I CA -2.401 58.961 61.300 0.103 0.000 1.191 322 I CB 1.719 39.776 38.000 0.096 0.000 1.343 322 I HN -0.046 nan 8.210 nan 0.000 0.458 323 P HA 0.108 nan 4.420 nan 0.000 0.267 323 P C -1.122 176.233 177.300 0.091 0.000 1.205 323 P CA 0.333 63.427 63.100 -0.010 0.000 0.765 323 P CB 0.312 32.000 31.700 -0.019 0.000 0.828 324 F N -0.064 119.885 119.950 -0.003 0.000 2.643 324 F HA 0.779 5.306 4.527 0.000 0.000 0.314 324 F C -0.702 175.103 175.800 0.008 0.000 1.096 324 F CA -1.115 56.886 58.000 0.003 0.000 0.953 324 F CB 1.376 40.381 39.000 0.008 0.000 1.345 324 F HN 0.438 nan 8.300 nan 0.000 0.468 325 S N 0.252 116.123 115.700 0.285 0.000 2.671 325 S HA 0.904 5.374 4.470 0.000 0.000 0.277 325 S C -1.942 172.756 174.600 0.162 0.000 1.165 325 S CA -0.802 57.498 58.200 0.167 0.000 0.822 325 S CB 1.698 64.928 63.200 0.050 0.000 1.150 325 S HN 0.984 nan 8.310 nan 0.000 0.479 326 V N 1.098 121.055 119.914 0.072 0.000 2.623 326 V HA 0.528 4.648 4.120 0.000 0.000 0.304 326 V C -1.054 174.986 176.094 -0.090 0.000 1.054 326 V CA -0.658 61.613 62.300 -0.048 0.000 0.882 326 V CB 1.770 33.495 31.823 -0.164 0.000 1.002 326 V HN 0.825 nan 8.190 nan 0.000 0.424 327 V N 7.110 126.961 119.914 -0.105 0.000 2.294 327 V HA 0.348 4.468 4.120 0.000 0.000 0.272 327 V C -1.909 174.108 176.094 -0.129 0.000 1.027 327 V CA -1.683 60.564 62.300 -0.088 0.000 0.823 327 V CB 1.338 33.128 31.823 -0.054 0.000 1.030 327 V HN 0.715 nan 8.190 nan 0.000 0.457 328 P HA 0.218 nan 4.420 nan 0.000 0.269 328 P C 0.143 177.389 177.300 -0.090 0.000 1.217 328 P CA 0.424 63.434 63.100 -0.149 0.000 0.783 328 P CB 1.185 32.815 31.700 -0.116 0.000 0.898 329 G N 0.972 109.726 108.800 -0.076 0.000 2.714 329 G HA2 0.512 4.472 3.960 0.000 0.000 0.292 329 G HA3 0.512 4.472 3.960 0.000 0.000 0.292 329 G C -0.782 174.106 174.900 -0.021 0.000 1.308 329 G CA -0.727 44.348 45.100 -0.041 0.000 0.964 329 G HN 0.341 nan 8.290 nan 0.000 0.484 330 I N 1.543 122.107 120.570 -0.009 0.000 2.494 330 I HA 0.141 4.311 4.170 0.000 0.000 0.289 330 I C 1.232 177.359 176.117 0.015 0.000 1.106 330 I CA 0.111 61.414 61.300 0.004 0.000 1.369 330 I CB 0.326 38.327 38.000 0.002 0.000 1.410 330 I HN 0.291 nan 8.210 nan 0.000 0.523 331 T N 5.147 119.725 114.554 0.041 0.000 2.913 331 T HA 0.350 4.700 4.350 0.000 0.000 0.297 331 T C 1.501 176.259 174.700 0.096 0.000 1.029 331 T CA 0.113 62.268 62.100 0.093 0.000 1.104 331 T CB 1.026 69.969 68.868 0.125 0.000 0.964 331 T HN 0.721 nan 8.240 nan 0.000 0.532 332 A N 4.316 127.203 122.820 0.113 0.000 1.954 332 A HA -0.168 4.153 4.320 0.000 0.000 0.222 332 A C 2.612 180.171 177.584 -0.042 0.000 1.199 332 A CA 2.827 54.854 52.037 -0.016 0.000 0.657 332 A CB -1.468 17.451 19.000 -0.136 0.000 0.823 332 A HN 1.144 nan 8.150 nan 0.000 0.463 333 A N -1.380 121.473 122.820 0.055 0.000 1.851 333 A HA -0.120 4.200 4.320 0.000 0.000 0.216 333 A C 2.487 180.105 177.584 0.058 0.000 1.195 333 A CA 2.289 54.365 52.037 0.065 0.000 0.622 333 A CB -1.203 17.915 19.000 0.198 0.000 0.831 333 A HN 0.506 nan 8.150 nan 0.000 0.444 334 S N -0.861 114.882 115.700 0.073 0.000 2.374 334 S HA -0.104 4.366 4.470 0.000 0.000 0.227 334 S C 1.995 176.637 174.600 0.069 0.000 1.037 334 S CA 1.551 59.791 58.200 0.067 0.000 1.024 334 S CB -0.639 62.597 63.200 0.060 0.000 0.861 334 S HN 0.791 nan 8.310 nan 0.000 0.456 335 G N -0.025 108.789 108.800 0.022 0.000 2.414 335 G HA2 -0.198 3.762 3.960 0.000 0.000 0.215 335 G HA3 -0.198 3.762 3.960 0.000 0.000 0.215 335 G C 1.639 176.525 174.900 -0.022 0.000 1.188 335 G CA 1.135 46.214 45.100 -0.035 0.000 0.783 335 G HN 0.603 nan 8.290 nan 0.000 0.537 336 C N 0.491 119.762 119.300 -0.049 0.000 2.419 336 C HA 0.037 4.497 4.460 0.000 0.000 0.281 336 C C 3.322 178.337 174.990 0.042 0.000 1.336 336 C CA 1.075 60.074 59.018 -0.030 0.000 1.770 336 C CB -0.786 26.923 27.740 -0.053 0.000 1.929 336 C HN 0.491 nan 8.230 nan 0.000 0.509 337 S N 1.045 116.784 115.700 0.064 0.000 2.345 337 S HA -0.100 4.370 4.470 0.000 0.000 0.220 337 S C 2.110 176.789 174.600 0.132 0.000 1.031 337 S CA 1.642 59.891 58.200 0.082 0.000 0.996 337 S CB -0.367 62.880 63.200 0.077 0.000 0.882 337 S HN 0.594 nan 8.310 nan 0.000 0.445 338 A N -0.331 122.609 122.820 0.200 0.000 1.972 338 A HA 0.030 4.350 4.320 0.000 0.000 0.219 338 A C 1.626 179.420 177.584 0.350 0.000 1.169 338 A CA 1.282 53.496 52.037 0.294 0.000 0.635 338 A CB -0.808 18.383 19.000 0.318 0.000 0.810 338 A HN 0.706 nan 8.150 nan 0.000 0.446 339 Y N 0.176 120.457 120.300 -0.031 0.000 2.461 339 Y HA 0.118 4.668 4.550 0.000 0.000 0.277 339 Y C 2.152 177.839 175.900 -0.354 0.000 1.182 339 Y CA 0.368 58.238 58.100 -0.383 0.000 1.276 339 Y CB 0.166 38.271 38.460 -0.592 0.000 1.087 339 Y HN 0.441 nan 8.280 nan 0.000 0.519 340 S N -3.186 112.487 115.700 -0.044 0.000 2.604 340 S HA 0.383 4.853 4.470 0.000 0.000 0.235 340 S C 1.614 176.186 174.600 -0.045 0.000 1.043 340 S CA 0.280 58.454 58.200 -0.043 0.000 0.997 340 S CB 0.437 63.642 63.200 0.008 0.000 0.956 340 S HN 0.383 nan 8.310 nan 0.000 0.535 341 G N 1.565 110.372 108.800 0.011 0.000 2.136 341 G HA2 -0.201 3.759 3.960 0.000 0.000 0.242 341 G HA3 -0.201 3.759 3.960 0.000 0.000 0.242 341 G C -0.090 174.824 174.900 0.024 0.000 0.989 341 G CA 0.242 45.383 45.100 0.068 0.000 0.682 341 G HN 0.609 nan 8.290 nan 0.000 0.522 342 I N 1.761 122.343 120.570 0.019 0.000 2.361 342 I HA 0.267 4.437 4.170 0.000 0.000 0.282 342 I C -2.205 173.921 176.117 0.015 0.000 1.075 342 I CA -2.234 59.062 61.300 -0.008 0.000 1.205 342 I CB 1.499 39.498 38.000 -0.003 0.000 1.406 342 I HN -0.147 nan 8.210 nan 0.000 0.481 343 P HA 0.111 nan 4.420 nan 0.000 0.269 343 P C 0.838 178.152 177.300 0.022 0.000 1.209 343 P CA -0.124 62.994 63.100 0.031 0.000 0.776 343 P CB 0.870 32.598 31.700 0.047 0.000 0.876 344 L N 0.527 121.776 121.223 0.043 0.000 2.376 344 L HA 0.027 4.367 4.340 0.000 0.000 0.219 344 L C 1.095 177.995 176.870 0.050 0.000 1.133 344 L CA 1.125 55.994 54.840 0.048 0.000 0.816 344 L CB -0.552 41.540 42.059 0.056 0.000 0.933 344 L HN 0.515 nan 8.230 nan 0.000 0.449 345 T N -3.823 110.760 114.554 0.048 0.000 2.933 345 T HA 0.554 4.904 4.350 0.000 0.000 0.305 345 T C -1.077 173.667 174.700 0.074 0.000 1.092 345 T CA -0.729 61.408 62.100 0.061 0.000 1.008 345 T CB 2.744 71.641 68.868 0.049 0.000 1.102 345 T HN 0.065 nan 8.240 nan 0.000 0.469 346 H N -0.153 118.891 119.070 -0.044 0.000 2.966 346 H HA 0.538 5.094 4.556 0.000 0.000 0.330 346 H C 1.584 176.970 175.328 0.098 0.000 1.292 346 H CA -0.644 55.353 56.048 -0.084 0.000 1.127 346 H CB 1.848 31.331 29.762 -0.465 0.000 1.863 346 H HN 0.759 nan 8.280 nan 0.000 0.543 347 R N 0.347 120.795 120.500 -0.087 0.000 2.196 347 R HA -0.210 4.130 4.340 0.000 0.000 0.234 347 R C 0.261 176.686 176.300 0.209 0.000 1.113 347 R CA 2.423 58.562 56.100 0.064 0.000 0.899 347 R CB -0.735 29.585 30.300 0.034 0.000 0.863 347 R HN 0.560 nan 8.270 nan 0.000 0.430 348 D N -0.199 120.411 120.400 0.350 0.000 2.202 348 D HA -0.047 4.593 4.640 0.000 0.000 0.214 348 D C 2.212 178.646 176.300 0.223 0.000 0.967 348 D CA 1.001 55.104 54.000 0.172 0.000 0.871 348 D CB -0.752 40.048 40.800 -0.000 0.000 1.020 348 D HN 0.231 nan 8.370 nan 0.000 0.474 349 Y N 2.165 122.522 120.300 0.095 0.000 2.144 349 Y HA -0.215 4.335 4.550 0.000 0.000 0.277 349 Y C 2.171 178.114 175.900 0.072 0.000 1.229 349 Y CA 0.507 58.657 58.100 0.083 0.000 1.144 349 Y CB -1.570 36.948 38.460 0.096 0.000 0.953 349 Y HN -0.065 nan 8.280 nan 0.000 0.515 350 A N 0.636 123.618 122.820 0.270 0.000 1.992 350 A HA -0.139 4.181 4.320 0.000 0.000 0.203 350 A C 1.064 178.704 177.584 0.094 0.000 1.420 350 A CA 0.832 52.961 52.037 0.152 0.000 1.302 350 A CB -1.234 17.843 19.000 0.128 0.000 0.726 350 A HN 0.694 nan 8.150 nan 0.000 0.565 351 Q N -0.518 119.330 119.800 0.080 0.000 2.155 351 Q HA 0.360 4.700 4.340 0.000 0.000 0.220 351 Q C -0.230 175.794 176.000 0.040 0.000 0.819 351 Q CA 0.134 55.969 55.803 0.053 0.000 1.032 351 Q CB 0.704 29.469 28.738 0.045 0.000 1.151 351 Q HN 0.329 nan 8.270 nan 0.000 0.487 352 S N 0.247 115.973 115.700 0.042 0.000 2.550 352 S HA 0.276 4.746 4.470 0.000 0.000 0.274 352 S C -1.303 173.317 174.600 0.033 0.000 1.110 352 S CA -0.531 57.686 58.200 0.028 0.000 1.013 352 S CB 1.020 64.234 63.200 0.023 0.000 1.152 352 S HN 0.047 nan 8.310 nan 0.000 0.450 353 V N 5.766 125.696 119.914 0.027 0.000 2.407 353 V HA 0.580 4.700 4.120 0.000 0.000 0.278 353 V C 0.483 176.584 176.094 0.012 0.000 1.037 353 V CA -0.435 61.884 62.300 0.031 0.000 0.900 353 V CB 1.330 33.175 31.823 0.036 0.000 0.983 353 V HN 0.730 nan 8.190 nan 0.000 0.459 354 R N 4.918 125.419 120.500 0.002 0.000 2.409 354 R HA 0.564 4.904 4.340 0.000 0.000 0.313 354 R C -1.315 174.972 176.300 -0.023 0.000 0.953 354 R CA -0.654 55.428 56.100 -0.030 0.000 0.849 354 R CB 1.247 31.507 30.300 -0.068 0.000 1.171 354 R HN 0.657 nan 8.270 nan 0.000 0.458 355 L N 5.114 126.343 121.223 0.011 0.000 2.257 355 L HA 0.501 4.841 4.340 0.000 0.000 0.290 355 L C -0.468 176.485 176.870 0.138 0.000 1.044 355 L CA -0.768 54.140 54.840 0.114 0.000 0.810 355 L CB 1.332 43.412 42.059 0.035 0.000 1.193 355 L HN 0.273 nan 8.230 nan 0.000 0.425 356 V N 1.593 121.565 119.914 0.096 0.000 3.040 356 V HA 0.472 4.592 4.120 0.000 0.000 0.312 356 V C 0.069 176.067 176.094 -0.159 0.000 1.115 356 V CA -0.569 61.720 62.300 -0.018 0.000 0.998 356 V CB 2.623 34.275 31.823 -0.285 0.000 1.042 356 V HN 0.691 nan 8.190 nan 0.000 0.433 357 T N 2.110 116.452 114.554 -0.354 0.000 2.837 357 T HA 0.560 4.910 4.350 0.000 0.000 0.285 357 T C 0.563 175.169 174.700 -0.156 0.000 0.984 357 T CA 0.183 61.994 62.100 -0.482 0.000 1.049 357 T CB 1.537 69.978 68.868 -0.712 0.000 0.947 357 T HN 0.999 nan 8.240 nan 0.000 0.472 358 G N 0.462 109.241 108.800 -0.035 0.000 2.485 358 G HA2 0.147 4.107 3.960 0.000 0.000 0.260 358 G HA3 0.147 4.107 3.960 0.000 0.000 0.260 358 G C -0.184 174.696 174.900 -0.032 0.000 1.459 358 G CA -0.453 44.702 45.100 0.092 0.000 1.060 358 G HN 0.806 nan 8.290 nan 0.000 0.546 359 H N 0.803 119.892 119.070 0.031 0.000 2.432 359 H HA 0.237 4.793 4.556 0.000 0.000 0.226 359 H C 0.534 175.865 175.328 0.004 0.000 1.634 359 H CA -0.161 55.895 56.048 0.013 0.000 1.253 359 H CB 0.435 30.219 29.762 0.036 0.000 1.584 359 H HN 0.058 nan 8.280 nan 0.000 0.545 360 L N 0.932 122.165 121.223 0.017 0.000 2.607 360 L HA 0.108 4.448 4.340 0.000 0.000 0.228 360 L C 0.647 177.484 176.870 -0.054 0.000 1.123 360 L CA 0.430 55.279 54.840 0.014 0.000 0.890 360 L CB 0.180 42.242 42.059 0.005 0.000 1.103 360 L HN 0.115 nan 8.230 nan 0.000 0.468 361 K N 1.031 121.342 120.400 -0.149 0.000 2.404 361 K HA 0.258 4.578 4.320 0.000 0.000 0.257 361 K C -0.159 176.290 176.600 -0.252 0.000 1.026 361 K CA -0.266 55.922 56.287 -0.165 0.000 0.951 361 K CB 0.888 33.279 32.500 -0.182 0.000 1.203 361 K HN 0.024 nan 8.250 nan 0.000 0.446 362 T N -0.644 113.828 114.554 -0.136 0.000 2.804 362 T HA 0.769 5.119 4.350 0.000 0.000 0.272 362 T C 0.738 175.417 174.700 -0.035 0.000 0.986 362 T CA -0.149 61.896 62.100 -0.092 0.000 0.999 362 T CB 1.849 70.779 68.868 0.103 0.000 1.307 362 T HN 0.547 nan 8.240 nan 0.000 0.586 363 G N -2.107 106.699 108.800 0.010 0.000 3.732 363 G HA2 0.441 4.401 3.960 0.000 0.000 0.220 363 G HA3 0.441 4.401 3.960 0.000 0.000 0.220 363 G C 0.272 175.179 174.900 0.013 0.000 0.903 363 G CA 0.238 45.341 45.100 0.004 0.000 0.896 363 G HN 1.429 nan 8.290 nan 0.000 0.685 364 G N -0.378 108.443 108.800 0.035 0.000 3.078 364 G HA2 0.611 4.571 3.960 0.000 0.000 0.131 364 G HA3 0.611 4.571 3.960 0.000 0.000 0.131 364 G C -1.079 173.864 174.900 0.071 0.000 1.219 364 G CA 0.845 45.965 45.100 0.033 0.000 1.319 364 G HN 0.744 nan 8.290 nan 0.000 0.653 365 E N -1.391 118.841 120.200 0.054 0.000 2.416 365 E HA 0.562 4.912 4.350 0.000 0.000 0.280 365 E C -1.807 174.788 176.600 -0.008 0.000 1.055 365 E CA -0.749 55.696 56.400 0.075 0.000 0.825 365 E CB 2.244 31.976 29.700 0.054 0.000 1.312 365 E HN 0.371 nan 8.360 nan 0.000 0.452 366 L N 2.110 123.292 121.223 -0.069 0.000 2.439 366 L HA 0.285 4.625 4.340 0.000 0.000 0.261 366 L C -0.763 175.781 176.870 -0.544 0.000 1.153 366 L CA -0.015 54.605 54.840 -0.367 0.000 0.808 366 L CB 0.972 42.639 42.059 -0.654 0.000 1.126 366 L HN 0.494 nan 8.230 nan 0.000 0.460 367 D N 1.303 121.382 120.400 -0.536 0.000 2.479 367 D HA 0.022 4.662 4.640 0.000 0.000 0.218 367 D C 0.399 176.410 176.300 -0.482 0.000 1.131 367 D CA -0.323 53.434 54.000 -0.405 0.000 0.916 367 D CB 0.031 40.684 40.800 -0.245 0.000 1.022 367 D HN 0.549 nan 8.370 nan 0.000 0.515 368 W N 1.091 122.264 121.300 -0.211 0.000 2.381 368 W HA -0.085 4.575 4.660 0.000 0.000 0.321 368 W C 1.437 177.679 176.519 -0.462 0.000 1.196 368 W CA 0.139 57.302 57.345 -0.303 0.000 1.304 368 W CB 0.060 29.319 29.460 -0.336 0.000 1.166 368 W HN 0.149 nan 8.180 nan 0.000 0.473 369 E N 1.149 120.953 120.200 -0.660 0.000 1.893 369 E HA 0.029 4.379 4.350 0.000 0.000 0.269 369 E C -0.043 176.457 176.600 -0.167 0.000 1.129 369 E CA 0.275 56.450 56.400 -0.376 0.000 0.904 369 E CB -0.314 29.162 29.700 -0.374 0.000 1.077 369 E HN 0.318 nan 8.360 nan 0.000 0.407 370 N N 2.663 121.316 118.700 -0.078 0.000 2.439 370 N HA -0.045 4.695 4.740 0.000 0.000 0.318 370 N C 1.135 176.635 175.510 -0.018 0.000 0.676 370 N CA 0.001 53.018 53.050 -0.056 0.000 0.624 370 N CB -0.194 38.234 38.487 -0.097 0.000 2.376 370 N HN 0.248 nan 8.380 nan 0.000 1.245 371 L N 1.640 122.860 121.223 -0.005 0.000 2.179 371 L HA 0.219 4.559 4.340 0.000 0.000 0.208 371 L C 2.402 179.352 176.870 0.133 0.000 1.096 371 L CA 1.272 56.145 54.840 0.055 0.000 0.779 371 L CB -0.256 41.858 42.059 0.092 0.000 0.922 371 L HN 0.175 nan 8.230 nan 0.000 0.443 372 A N 0.539 123.451 122.820 0.153 0.000 2.216 372 A HA 0.182 4.502 4.320 0.000 0.000 0.214 372 A C 1.584 179.249 177.584 0.136 0.000 1.160 372 A CA 0.647 52.794 52.037 0.183 0.000 0.725 372 A CB -0.584 18.558 19.000 0.236 0.000 0.784 372 A HN 0.329 nan 8.150 nan 0.000 0.472 373 A N 0.008 122.887 122.820 0.098 0.000 2.557 373 A HA 0.026 4.346 4.320 0.000 0.000 0.257 373 A C 0.926 178.559 177.584 0.082 0.000 1.148 373 A CA 0.964 53.048 52.037 0.078 0.000 0.850 373 A CB 0.034 19.068 19.000 0.056 0.000 1.089 373 A HN 0.550 nan 8.150 nan 0.000 0.525 374 E N -0.903 119.338 120.200 0.067 0.000 2.473 374 E HA 0.055 4.405 4.350 0.000 0.000 0.204 374 E C 0.002 176.641 176.600 0.064 0.000 0.994 374 E CA 0.260 56.699 56.400 0.065 0.000 0.945 374 E CB 0.269 30.001 29.700 0.053 0.000 0.990 374 E HN 0.577 nan 8.360 nan 0.000 0.493 375 K N 1.792 122.229 120.400 0.062 0.000 3.045 375 K HA 0.143 4.463 4.320 0.000 0.000 0.211 375 K C -0.427 176.218 176.600 0.074 0.000 1.141 375 K CA -0.080 56.247 56.287 0.067 0.000 1.036 375 K CB 0.728 33.261 32.500 0.055 0.000 0.851 375 K HN 0.112 nan 8.250 nan 0.000 0.462 376 Q N -0.745 119.101 119.800 0.078 0.000 2.413 376 Q HA 0.424 4.764 4.340 0.000 0.000 0.276 376 Q C -0.952 175.100 176.000 0.087 0.000 1.099 376 Q CA -0.942 54.903 55.803 0.071 0.000 0.814 376 Q CB 1.677 30.445 28.738 0.049 0.000 1.379 376 Q HN -0.195 nan 8.270 nan 0.000 0.436 377 T N 2.672 117.273 114.554 0.079 0.000 2.781 377 T HA 0.352 4.703 4.350 0.000 0.000 0.305 377 T C -0.093 174.651 174.700 0.073 0.000 1.001 377 T CA -0.568 61.586 62.100 0.090 0.000 0.950 377 T CB 0.030 68.949 68.868 0.085 0.000 0.955 377 T HN 0.348 nan 8.240 nan 0.000 0.471 378 L N 3.886 125.166 121.223 0.095 0.000 2.313 378 L HA 0.425 4.765 4.340 0.000 0.000 0.282 378 L C -0.212 176.707 176.870 0.082 0.000 1.092 378 L CA -0.643 54.216 54.840 0.032 0.000 0.831 378 L CB 0.664 42.794 42.059 0.119 0.000 1.159 378 L HN 0.322 nan 8.230 nan 0.000 0.442 379 V N 4.309 124.215 119.914 -0.013 0.000 2.349 379 V HA 0.339 4.459 4.120 0.000 0.000 0.284 379 V C -0.298 175.859 176.094 0.106 0.000 1.014 379 V CA -0.459 61.916 62.300 0.125 0.000 0.826 379 V CB 1.123 33.046 31.823 0.168 0.000 1.009 379 V HN 0.355 nan 8.190 nan 0.000 0.431 380 F N 4.132 124.172 119.950 0.150 0.000 2.404 380 F HA 0.598 5.125 4.527 0.000 0.000 0.345 380 F C -0.050 175.832 175.800 0.137 0.000 1.110 380 F CA -0.607 57.487 58.000 0.157 0.000 1.130 380 F CB 0.830 39.890 39.000 0.099 0.000 1.129 380 F HN 0.343 nan 8.300 nan 0.000 0.500 381 Y N 2.601 122.946 120.300 0.074 0.000 2.361 381 Y HA 0.383 4.933 4.550 0.000 0.000 0.332 381 Y C 0.507 176.368 175.900 -0.065 0.000 1.101 381 Y CA -1.561 56.527 58.100 -0.019 0.000 1.137 381 Y CB 1.288 39.657 38.460 -0.152 0.000 1.207 381 Y HN 0.561 nan 8.280 nan 0.000 0.463 382 M N 1.170 120.824 119.600 0.090 0.000 2.461 382 M HA -0.225 4.255 4.480 0.000 0.000 0.203 382 M C 0.701 177.036 176.300 0.060 0.000 0.428 382 M CA 1.138 56.463 55.300 0.041 0.000 0.509 382 M CB -1.682 30.910 32.600 -0.014 0.000 1.851 382 M HN 0.913 nan 8.290 nan 0.000 0.834 383 G N -0.764 108.090 108.800 0.089 0.000 3.324 383 G HA2 0.331 4.291 3.960 0.000 0.000 0.251 383 G HA3 0.331 4.291 3.960 0.000 0.000 0.251 383 G C 0.784 175.700 174.900 0.028 0.000 1.072 383 G CA -0.175 44.976 45.100 0.086 0.000 0.787 383 G HN 0.346 nan 8.290 nan 0.000 0.537 384 L N 0.733 121.969 121.223 0.022 0.000 2.127 384 L HA 0.039 4.379 4.340 0.000 0.000 0.211 384 L C 1.997 178.872 176.870 0.008 0.000 1.089 384 L CA 1.447 56.290 54.840 0.005 0.000 0.757 384 L CB -0.388 41.674 42.059 0.006 0.000 0.899 384 L HN 0.261 nan 8.230 nan 0.000 0.434 385 N N -1.548 117.167 118.700 0.025 0.000 2.461 385 N HA -0.025 4.715 4.740 0.000 0.000 0.188 385 N C 0.590 176.123 175.510 0.038 0.000 1.134 385 N CA 0.054 53.121 53.050 0.029 0.000 0.878 385 N CB 0.202 38.712 38.487 0.039 0.000 0.972 385 N HN 0.460 nan 8.380 nan 0.000 0.456 386 Q N -0.683 119.143 119.800 0.043 0.000 2.084 386 Q HA 0.252 4.592 4.340 0.000 0.000 0.230 386 Q C 0.865 176.870 176.000 0.008 0.000 0.806 386 Q CA -0.193 55.643 55.803 0.056 0.000 1.083 386 Q CB 1.081 29.903 28.738 0.140 0.000 1.208 386 Q HN 0.248 nan 8.270 nan 0.000 0.462 387 A N 0.762 123.566 122.820 -0.027 0.000 1.908 387 A HA -0.150 4.170 4.320 0.000 0.000 0.218 387 A C 2.106 179.646 177.584 -0.074 0.000 1.181 387 A CA 2.031 54.026 52.037 -0.070 0.000 0.627 387 A CB -0.242 18.724 19.000 -0.057 0.000 0.818 387 A HN 0.379 nan 8.150 nan 0.000 0.445 388 A N -1.620 121.167 122.820 -0.054 0.000 1.930 388 A HA 0.021 4.341 4.320 0.000 0.000 0.215 388 A C 2.191 179.722 177.584 -0.087 0.000 1.176 388 A CA 1.894 53.892 52.037 -0.065 0.000 0.632 388 A CB -1.048 17.921 19.000 -0.050 0.000 0.819 388 A HN 0.385 nan 8.150 nan 0.000 0.445 389 T N 0.144 114.659 114.554 -0.065 0.000 2.977 389 T HA 0.013 4.363 4.350 0.000 0.000 0.271 389 T C 1.470 176.068 174.700 -0.169 0.000 1.105 389 T CA 1.216 63.265 62.100 -0.084 0.000 1.116 389 T CB -0.314 68.556 68.868 0.005 0.000 0.878 389 T HN 0.444 nan 8.240 nan 0.000 0.509 390 I N -0.105 120.398 120.570 -0.112 0.000 3.265 390 I HA 0.048 4.218 4.170 0.000 0.000 0.282 390 I C 2.557 178.569 176.117 -0.176 0.000 1.207 390 I CA 0.388 61.614 61.300 -0.123 0.000 1.449 390 I CB -0.123 37.825 38.000 -0.086 0.000 1.121 390 I HN 0.197 nan 8.210 nan 0.000 0.442 391 Q N 1.567 121.279 119.800 -0.146 0.000 2.020 391 Q HA -0.189 4.151 4.340 0.000 0.000 0.198 391 Q C 1.887 177.808 176.000 -0.131 0.000 0.974 391 Q CA 1.564 57.302 55.803 -0.108 0.000 0.829 391 Q CB 0.154 28.842 28.738 -0.083 0.000 0.894 391 Q HN 0.466 nan 8.270 nan 0.000 0.433 392 E N 0.582 120.683 120.200 -0.166 0.000 2.031 392 E HA -0.177 4.173 4.350 0.000 0.000 0.193 392 E C 1.734 178.182 176.600 -0.253 0.000 0.994 392 E CA 1.083 57.375 56.400 -0.179 0.000 0.800 392 E CB 0.001 29.599 29.700 -0.170 0.000 0.752 392 E HN 0.220 nan 8.360 nan 0.000 0.447 393 K N 0.236 120.367 120.400 -0.449 0.000 2.551 393 K HA -0.029 4.291 4.320 0.000 0.000 0.192 393 K C 1.429 177.812 176.600 -0.362 0.000 1.027 393 K CA -0.007 55.893 56.287 -0.645 0.000 1.059 393 K CB 0.246 31.828 32.500 -1.530 0.000 0.831 393 K HN 0.008 nan 8.250 nan 0.000 0.508 394 L N 0.131 121.258 121.223 -0.160 0.000 2.347 394 L HA 0.082 4.422 4.340 0.000 0.000 0.196 394 L C 1.755 178.682 176.870 0.095 0.000 1.072 394 L CA 0.763 55.652 54.840 0.083 0.000 0.817 394 L CB 0.046 42.171 42.059 0.111 0.000 1.029 394 L HN 0.086 nan 8.230 nan 0.000 0.478 395 I N -2.726 117.855 120.570 0.018 0.000 2.756 395 I HA -0.071 4.099 4.170 0.000 0.000 0.262 395 I C 2.173 178.279 176.117 -0.018 0.000 1.225 395 I CA 1.128 62.436 61.300 0.012 0.000 1.472 395 I CB -0.832 37.159 38.000 -0.015 0.000 1.094 395 I HN 0.136 nan 8.210 nan 0.000 0.454 396 A N 1.482 124.265 122.820 -0.061 0.000 1.930 396 A HA 0.007 4.327 4.320 0.000 0.000 0.217 396 A C 1.607 179.055 177.584 -0.228 0.000 1.175 396 A CA 1.087 53.020 52.037 -0.174 0.000 0.627 396 A CB -0.913 17.934 19.000 -0.256 0.000 0.815 396 A HN 0.491 nan 8.150 nan 0.000 0.443 397 F N -0.228 119.721 119.950 -0.001 0.000 2.898 397 F HA 0.400 4.927 4.527 0.000 0.000 0.290 397 F C 1.646 177.478 175.800 0.053 0.000 1.195 397 F CA 0.654 58.682 58.000 0.047 0.000 1.387 397 F CB 0.254 39.319 39.000 0.108 0.000 0.976 397 F HN 0.380 nan 8.300 nan 0.000 0.510 398 G N 0.446 109.323 108.800 0.128 0.000 2.241 398 G HA2 -0.364 3.596 3.960 0.000 0.000 0.244 398 G HA3 -0.364 3.596 3.960 0.000 0.000 0.244 398 G C 0.586 175.544 174.900 0.097 0.000 0.998 398 G CA -0.015 45.145 45.100 0.101 0.000 0.621 398 G HN 0.338 nan 8.290 nan 0.000 0.519 399 M N 2.654 122.327 119.600 0.121 0.000 2.284 399 M HA 0.263 4.743 4.480 0.000 0.000 0.351 399 M C 0.832 177.175 176.300 0.071 0.000 1.443 399 M CA 0.245 55.609 55.300 0.105 0.000 1.031 399 M CB 0.226 32.903 32.600 0.129 0.000 1.893 399 M HN 0.358 nan 8.290 nan 0.000 0.456 400 Q N 4.659 124.496 119.800 0.062 0.000 2.239 400 Q HA 0.046 4.386 4.340 0.000 0.000 0.286 400 Q C 1.152 177.177 176.000 0.042 0.000 1.102 400 Q CA 0.273 56.103 55.803 0.044 0.000 0.936 400 Q CB 0.330 29.092 28.738 0.040 0.000 1.127 400 Q HN 0.960 nan 8.270 nan 0.000 0.380 401 A N 4.250 127.087 122.820 0.029 0.000 1.997 401 A HA -0.231 4.089 4.320 0.000 0.000 0.221 401 A C 1.427 179.027 177.584 0.027 0.000 1.172 401 A CA 1.934 53.984 52.037 0.022 0.000 0.645 401 A CB -0.297 18.708 19.000 0.008 0.000 0.813 401 A HN 0.879 nan 8.150 nan 0.000 0.454 402 D N -1.199 119.217 120.400 0.028 0.000 2.338 402 D HA -0.001 4.639 4.640 0.000 0.000 0.239 402 D C 0.467 176.793 176.300 0.044 0.000 1.095 402 D CA -0.027 53.992 54.000 0.031 0.000 0.888 402 D CB -0.438 40.378 40.800 0.026 0.000 0.899 402 D HN 0.204 nan 8.370 nan 0.000 0.525 403 M N 2.392 122.023 119.600 0.051 0.000 2.268 403 M HA 0.179 4.659 4.480 0.000 0.000 0.349 403 M C -2.346 173.998 176.300 0.074 0.000 1.485 403 M CA -1.897 53.443 55.300 0.066 0.000 1.094 403 M CB 0.813 33.460 32.600 0.077 0.000 1.843 403 M HN -0.063 nan 8.290 nan 0.000 0.460 404 P HA 0.209 nan 4.420 nan 0.000 0.268 404 P C -0.875 176.482 177.300 0.095 0.000 1.205 404 P CA -0.155 62.998 63.100 0.089 0.000 0.771 404 P CB 0.920 32.670 31.700 0.083 0.000 0.858 405 V N 1.839 121.813 119.914 0.101 0.000 3.130 405 V HA 0.857 4.977 4.120 0.000 0.000 0.310 405 V C -0.104 176.059 176.094 0.115 0.000 1.158 405 V CA -0.745 61.614 62.300 0.099 0.000 1.029 405 V CB 2.104 33.971 31.823 0.074 0.000 1.057 405 V HN 0.875 nan 8.190 nan 0.000 0.436 406 A N 2.106 124.989 122.820 0.104 0.000 2.609 406 A HA 0.961 5.281 4.320 0.000 0.000 0.291 406 A C -2.044 175.587 177.584 0.078 0.000 1.096 406 A CA -0.507 51.599 52.037 0.114 0.000 0.684 406 A CB 1.704 20.771 19.000 0.112 0.000 1.282 406 A HN 0.700 nan 8.150 nan 0.000 0.412 407 L N 0.371 121.633 121.223 0.066 0.000 2.408 407 L HA 0.687 5.027 4.340 0.000 0.000 0.268 407 L C -1.230 175.662 176.870 0.036 0.000 0.986 407 L CA -0.887 53.977 54.840 0.040 0.000 0.820 407 L CB 2.400 44.472 42.059 0.023 0.000 1.303 407 L HN 0.454 nan 8.230 nan 0.000 0.411 408 V N 2.271 122.194 119.914 0.016 0.000 2.380 408 V HA 0.293 4.413 4.120 0.000 0.000 0.286 408 V C -0.330 175.756 176.094 -0.013 0.000 1.015 408 V CA -0.567 61.738 62.300 0.008 0.000 0.834 408 V CB 1.626 33.447 31.823 -0.003 0.000 1.009 408 V HN 0.741 nan 8.190 nan 0.000 0.428 409 E N 4.857 125.058 120.200 0.001 0.000 2.216 409 E HA 0.305 4.655 4.350 0.000 0.000 0.279 409 E C 0.088 176.679 176.600 -0.015 0.000 0.997 409 E CA -0.494 55.901 56.400 -0.008 0.000 0.817 409 E CB 0.607 30.310 29.700 0.005 0.000 1.096 409 E HN 0.654 nan 8.360 nan 0.000 0.393 410 N N 2.390 121.071 118.700 -0.032 0.000 2.714 410 N HA -0.154 4.586 4.740 0.000 0.000 0.252 410 N C -0.221 175.246 175.510 -0.071 0.000 1.014 410 N CA 1.083 54.105 53.050 -0.045 0.000 0.735 410 N CB -1.421 37.044 38.487 -0.037 0.000 0.924 410 N HN 0.688 nan 8.380 nan 0.000 0.540 411 G N -0.044 108.697 108.800 -0.099 0.000 2.391 411 G HA2 0.233 4.193 3.960 0.000 0.000 0.234 411 G HA3 0.233 4.193 3.960 0.000 0.000 0.234 411 G C 1.081 175.788 174.900 -0.322 0.000 1.284 411 G CA 1.298 46.297 45.100 -0.168 0.000 0.873 411 G HN 1.064 nan 8.290 nan 0.000 0.549 412 T N -2.126 112.079 114.554 -0.581 0.000 8.466 412 T HA -0.343 4.007 4.350 0.000 0.000 0.319 412 T C 1.051 175.499 174.700 -0.422 0.000 2.022 412 T CA 2.028 63.472 62.100 -1.094 0.000 3.147 412 T CB -2.457 65.705 68.868 -1.177 0.000 2.153 412 T HN 2.263 nan 8.240 nan 0.000 1.109 413 S N 0.983 116.587 115.700 -0.161 0.000 2.645 413 S HA 0.619 5.089 4.470 0.000 0.000 0.266 413 S C 1.696 176.368 174.600 0.122 0.000 1.258 413 S CA -0.300 57.889 58.200 -0.019 0.000 0.990 413 S CB 1.638 64.807 63.200 -0.051 0.000 0.967 413 S HN 1.538 nan 8.310 nan 0.000 0.556 414 V N -1.157 118.789 119.914 0.053 0.000 3.510 414 V HA 0.170 4.290 4.120 0.000 0.000 0.270 414 V C 1.148 176.996 176.094 -0.410 0.000 1.201 414 V CA 1.270 63.555 62.300 -0.026 0.000 1.166 414 V CB -1.824 29.999 31.823 0.000 0.000 0.825 414 V HN 0.984 nan 8.190 nan 0.000 0.484 415 K N 0.103 120.281 120.400 -0.371 0.000 2.676 415 K HA 0.317 4.637 4.320 0.000 0.000 0.205 415 K C 0.452 176.874 176.600 -0.298 0.000 1.084 415 K CA -0.459 55.517 56.287 -0.518 0.000 1.057 415 K CB 0.302 32.681 32.500 -0.202 0.000 0.791 415 K HN 0.475 nan 8.250 nan 0.000 0.484 416 Q N 2.418 122.115 119.800 -0.171 0.000 2.330 416 Q HA 0.008 4.348 4.340 0.000 0.000 0.279 416 Q C -0.884 175.225 176.000 0.180 0.000 1.024 416 Q CA 0.245 56.093 55.803 0.075 0.000 0.900 416 Q CB 0.777 29.664 28.738 0.248 0.000 1.221 416 Q HN 0.401 nan 8.270 nan 0.000 0.396 417 R N 2.632 123.202 120.500 0.116 0.000 2.561 417 R HA 0.561 4.901 4.340 0.000 0.000 0.297 417 R C -1.883 174.469 176.300 0.086 0.000 0.969 417 R CA -0.598 55.572 56.100 0.117 0.000 0.879 417 R CB 1.652 31.999 30.300 0.078 0.000 1.178 417 R HN 0.448 nan 8.270 nan 0.000 0.445 418 V N 4.769 124.735 119.914 0.088 0.000 2.531 418 V HA 0.517 4.637 4.120 0.000 0.000 0.301 418 V C -0.748 175.398 176.094 0.087 0.000 1.034 418 V CA -0.740 61.611 62.300 0.084 0.000 0.865 418 V CB 1.835 33.713 31.823 0.091 0.000 0.995 418 V HN 0.544 nan 8.190 nan 0.000 0.424 419 V N 4.768 124.729 119.914 0.080 0.000 2.789 419 V HA 0.738 4.858 4.120 0.000 0.000 0.311 419 V C -0.638 175.511 176.094 0.091 0.000 1.073 419 V CA -0.555 61.768 62.300 0.040 0.000 0.921 419 V CB 2.157 33.978 31.823 -0.003 0.000 1.009 419 V HN 1.218 nan 8.190 nan 0.000 0.426 420 H N 1.277 120.352 119.070 0.008 0.000 2.942 420 H HA 0.986 5.542 4.556 0.000 0.000 0.316 420 H C -0.119 175.215 175.328 0.010 0.000 1.323 420 H CA -0.093 55.962 56.048 0.011 0.000 1.144 420 H CB 1.852 31.622 29.762 0.015 0.000 1.866 420 H HN 1.013 nan 8.280 nan 0.000 0.545 421 G N -0.707 108.202 108.800 0.181 0.000 2.591 421 G HA2 0.371 4.331 3.960 0.000 0.000 0.104 421 G HA3 0.371 4.331 3.960 0.000 0.000 0.104 421 G C -1.189 173.774 174.900 0.104 0.000 1.097 421 G CA -0.121 45.041 45.100 0.103 0.000 1.076 421 G HN 1.321 nan 8.290 nan 0.000 0.485 422 V N -0.388 119.559 119.914 0.054 0.000 2.769 422 V HA 0.727 4.847 4.120 0.000 0.000 0.312 422 V C 1.643 177.756 176.094 0.031 0.000 1.061 422 V CA -0.190 62.138 62.300 0.047 0.000 0.931 422 V CB 1.542 33.386 31.823 0.035 0.000 1.010 422 V HN 1.094 nan 8.190 nan 0.000 0.433 423 L N 2.595 123.839 121.223 0.035 0.000 2.064 423 L HA -0.190 4.150 4.340 0.000 0.000 0.216 423 L C 2.625 179.496 176.870 0.000 0.000 1.077 423 L CA 2.783 57.636 54.840 0.022 0.000 0.766 423 L CB -0.137 41.941 42.059 0.032 0.000 0.890 423 L HN 1.146 nan 8.230 nan 0.000 0.435 424 T N -3.803 110.751 114.554 0.000 0.000 3.139 424 T HA -0.172 4.178 4.350 0.000 0.000 0.267 424 T C 1.258 175.948 174.700 -0.017 0.000 1.164 424 T CA 1.126 63.219 62.100 -0.012 0.000 1.075 424 T CB -0.127 68.736 68.868 -0.009 0.000 0.904 424 T HN 0.581 nan 8.240 nan 0.000 0.540 425 Q N -0.935 118.857 119.800 -0.014 0.000 2.185 425 Q HA 0.442 4.782 4.340 0.000 0.000 0.234 425 Q C 1.835 177.821 176.000 -0.023 0.000 0.819 425 Q CA -0.350 55.441 55.803 -0.019 0.000 0.961 425 Q CB 0.179 28.906 28.738 -0.018 0.000 1.140 425 Q HN 0.353 nan 8.270 nan 0.000 0.492 426 L N 0.767 121.976 121.223 -0.023 0.000 1.987 426 L HA -0.267 4.073 4.340 0.000 0.000 0.230 426 L C 2.032 178.878 176.870 -0.040 0.000 1.089 426 L CA 2.099 56.919 54.840 -0.033 0.000 0.802 426 L CB -0.640 41.388 42.059 -0.052 0.000 0.905 426 L HN 0.454 nan 8.230 nan 0.000 0.441 427 G N -1.754 107.019 108.800 -0.046 0.000 2.501 427 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 427 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 427 G C 1.389 176.270 174.900 -0.033 0.000 1.114 427 G CA 0.867 45.942 45.100 -0.042 0.000 0.757 427 G HN 0.537 nan 8.290 nan 0.000 0.559 428 E N -0.612 119.569 120.200 -0.031 0.000 2.102 428 E HA 0.147 4.497 4.350 0.000 0.000 0.190 428 E C 2.377 178.961 176.600 -0.027 0.000 0.971 428 E CA -0.063 56.320 56.400 -0.028 0.000 0.821 428 E CB -0.021 29.662 29.700 -0.028 0.000 0.777 428 E HN 0.381 nan 8.360 nan 0.000 0.460 429 L N 0.291 121.498 121.223 -0.027 0.000 2.465 429 L HA -0.008 4.332 4.340 0.000 0.000 0.224 429 L C 2.261 179.120 176.870 -0.019 0.000 1.145 429 L CA 0.447 55.272 54.840 -0.026 0.000 0.834 429 L CB -0.126 41.918 42.059 -0.025 0.000 0.944 429 L HN 0.136 nan 8.230 nan 0.000 0.451 430 A N -1.021 121.786 122.820 -0.021 0.000 1.930 430 A HA -0.100 4.221 4.320 0.000 0.000 0.215 430 A C 1.979 179.554 177.584 -0.014 0.000 1.176 430 A CA 0.677 52.702 52.037 -0.019 0.000 0.632 430 A CB -0.133 18.851 19.000 -0.026 0.000 0.819 430 A HN 0.291 nan 8.150 nan 0.000 0.445 431 Q N -0.618 119.172 119.800 -0.016 0.000 2.344 431 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 431 Q C 0.846 176.839 176.000 -0.012 0.000 0.943 431 Q CA 0.425 56.220 55.803 -0.013 0.000 0.955 431 Q CB 0.231 28.960 28.738 -0.015 0.000 1.000 431 Q HN 0.845 nan 8.270 nan 0.000 0.488 432 Q N -0.755 119.038 119.800 -0.011 0.000 2.140 432 Q HA 0.173 4.513 4.340 0.000 0.000 0.227 432 Q C -0.535 175.463 176.000 -0.003 0.000 0.798 432 Q CA -0.007 55.790 55.803 -0.010 0.000 0.987 432 Q CB 1.092 29.821 28.738 -0.016 0.000 1.161 432 Q HN 0.016 nan 8.270 nan 0.000 0.480 433 V N -0.286 119.627 119.914 -0.002 0.000 3.160 433 V HA 0.556 4.676 4.120 0.000 0.000 0.310 433 V C -0.687 175.408 176.094 0.001 0.000 1.181 433 V CA -0.933 61.368 62.300 0.002 0.000 1.047 433 V CB 2.240 34.064 31.823 0.002 0.000 1.068 433 V HN 0.127 nan 8.190 nan 0.000 0.441 434 E N -0.449 119.753 120.200 0.003 0.000 2.433 434 E HA 0.543 4.893 4.350 0.000 0.000 0.273 434 E C -1.179 175.423 176.600 0.002 0.000 0.950 434 E CA -0.771 55.631 56.400 0.003 0.000 0.796 434 E CB 2.295 31.998 29.700 0.004 0.000 1.330 434 E HN 0.565 nan 8.360 nan 0.000 0.455 435 S N 1.604 117.306 115.700 0.005 0.000 2.580 435 S HA 0.310 4.780 4.470 0.000 0.000 0.274 435 S C -2.185 172.418 174.600 0.005 0.000 1.329 435 S CA -1.011 57.192 58.200 0.005 0.000 1.036 435 S CB 0.388 63.594 63.200 0.011 0.000 0.919 435 S HN 0.248 nan 8.310 nan 0.000 0.515 436 P HA 0.651 nan 4.420 nan 0.000 0.292 436 P C -1.532 175.753 177.300 -0.024 0.000 1.283 436 P CA -0.557 62.539 63.100 -0.008 0.000 0.835 436 P CB 1.399 33.097 31.700 -0.004 0.000 1.017 437 A N 2.527 125.329 122.820 -0.031 0.000 2.593 437 A HA 0.796 5.116 4.320 0.000 0.000 0.290 437 A C -1.532 176.013 177.584 -0.065 0.000 1.126 437 A CA -0.732 51.280 52.037 -0.041 0.000 0.695 437 A CB 1.133 20.123 19.000 -0.017 0.000 1.290 437 A HN 0.470 nan 8.150 nan 0.000 0.414 438 L N 0.517 121.699 121.223 -0.069 0.000 2.341 438 L HA 0.602 4.942 4.340 0.000 0.000 0.267 438 L C -0.966 175.915 176.870 0.020 0.000 1.009 438 L CA -0.571 54.225 54.840 -0.075 0.000 0.819 438 L CB 2.047 44.005 42.059 -0.169 0.000 1.323 438 L HN 0.599 nan 8.230 nan 0.000 0.425 439 I N 3.289 123.924 120.570 0.108 0.000 2.330 439 I HA 0.384 4.554 4.170 0.000 0.000 0.289 439 I C -0.545 175.727 176.117 0.257 0.000 1.001 439 I CA -0.315 61.065 61.300 0.133 0.000 1.193 439 I CB 1.509 39.530 38.000 0.035 0.000 1.345 439 I HN 0.357 nan 8.210 nan 0.000 0.461 440 I N 7.172 127.847 120.570 0.175 0.000 2.339 440 I HA 0.383 4.553 4.170 0.000 0.000 0.290 440 I C -0.555 175.676 176.117 0.190 0.000 0.994 440 I CA -0.766 60.647 61.300 0.188 0.000 1.191 440 I CB 1.769 39.837 38.000 0.114 0.000 1.343 440 I HN 0.180 nan 8.210 nan 0.000 0.458 441 V N 5.296 125.358 119.914 0.248 0.000 2.448 441 V HA 0.954 5.074 4.120 0.000 0.000 0.295 441 V C 0.298 176.498 176.094 0.176 0.000 1.025 441 V CA -0.342 62.088 62.300 0.216 0.000 0.859 441 V CB 1.358 33.359 31.823 0.295 0.000 0.988 441 V HN 1.031 nan 8.190 nan 0.000 0.431 442 G N 3.924 112.810 108.800 0.142 0.000 2.328 442 G HA2 0.204 4.164 3.960 0.000 0.000 0.299 442 G HA3 0.204 4.164 3.960 0.000 0.000 0.299 442 G C -0.259 174.721 174.900 0.134 0.000 1.435 442 G CA -0.862 44.320 45.100 0.136 0.000 0.865 442 G HN 0.461 nan 8.290 nan 0.000 0.601 443 R N -0.209 120.395 120.500 0.172 0.000 2.193 443 R HA -0.009 4.331 4.340 0.000 0.000 0.213 443 R C 2.580 179.027 176.300 0.244 0.000 1.055 443 R CA 1.354 57.585 56.100 0.218 0.000 0.995 443 R CB -0.229 30.215 30.300 0.240 0.000 0.893 443 R HN 0.676 nan 8.270 nan 0.000 0.459 444 V N -1.879 118.126 119.914 0.152 0.000 2.982 444 V HA -0.135 3.985 4.120 0.000 0.000 0.265 444 V C 2.029 178.074 176.094 -0.082 0.000 1.122 444 V CA 1.217 63.463 62.300 -0.089 0.000 1.143 444 V CB -0.695 31.073 31.823 -0.091 0.000 0.726 444 V HN -0.025 nan 8.190 nan 0.000 0.507 445 V N 0.996 120.908 119.914 -0.004 0.000 2.626 445 V HA -0.143 3.977 4.120 0.000 0.000 0.252 445 V C 3.000 179.042 176.094 -0.086 0.000 1.067 445 V CA 1.931 64.211 62.300 -0.034 0.000 1.081 445 V CB -1.053 30.775 31.823 0.009 0.000 0.686 445 V HN 0.668 nan 8.190 nan 0.000 0.468 446 A N -0.246 122.552 122.820 -0.037 0.000 2.067 446 A HA -0.095 4.225 4.320 0.000 0.000 0.219 446 A C 2.129 179.664 177.584 -0.082 0.000 1.158 446 A CA 1.247 53.260 52.037 -0.040 0.000 0.661 446 A CB -0.475 18.552 19.000 0.045 0.000 0.801 446 A HN 0.534 nan 8.150 nan 0.000 0.452 447 L N -0.939 120.200 121.223 -0.139 0.000 2.265 447 L HA -0.146 4.194 4.340 0.000 0.000 0.215 447 L C 2.588 179.384 176.870 -0.123 0.000 1.117 447 L CA 1.227 55.950 54.840 -0.196 0.000 0.782 447 L CB -0.425 41.420 42.059 -0.356 0.000 0.914 447 L HN 0.439 nan 8.230 nan 0.000 0.441 448 R N 0.233 120.660 120.500 -0.121 0.000 2.293 448 R HA -0.202 4.139 4.340 0.000 0.000 0.219 448 R C 1.800 178.052 176.300 -0.080 0.000 1.091 448 R CA 1.087 57.126 56.100 -0.101 0.000 1.004 448 R CB -0.233 29.973 30.300 -0.157 0.000 0.865 448 R HN 0.386 nan 8.270 nan 0.000 0.469 449 D N 0.494 120.846 120.400 -0.080 0.000 2.219 449 D HA -0.129 4.511 4.640 0.000 0.000 0.205 449 D C 0.781 177.074 176.300 -0.012 0.000 0.970 449 D CA 1.070 55.045 54.000 -0.041 0.000 0.851 449 D CB 0.328 41.112 40.800 -0.028 0.000 0.943 449 D HN 0.295 nan 8.370 nan 0.000 0.488 450 K N -0.634 119.758 120.400 -0.014 0.000 2.380 450 K HA 0.218 4.538 4.320 0.000 0.000 0.198 450 K C 1.412 178.032 176.600 0.034 0.000 1.070 450 K CA -0.058 56.235 56.287 0.010 0.000 1.040 450 K CB 1.169 33.672 32.500 0.004 0.000 0.903 450 K HN 0.087 nan 8.250 nan 0.000 0.549 451 L N 0.669 121.913 121.223 0.035 0.000 2.766 451 L HA 0.172 4.512 4.340 0.000 0.000 0.242 451 L C 0.369 177.344 176.870 0.173 0.000 1.136 451 L CA -0.287 54.614 54.840 0.101 0.000 0.933 451 L CB -0.037 42.071 42.059 0.081 0.000 1.241 451 L HN 0.201 nan 8.230 nan 0.000 0.522 452 N N 1.366 120.120 118.700 0.089 0.000 2.492 452 N HA -0.064 4.676 4.740 0.000 0.000 0.262 452 N C 0.333 175.935 175.510 0.153 0.000 1.202 452 N CA 0.207 53.283 53.050 0.043 0.000 0.926 452 N CB 0.699 39.184 38.487 -0.003 0.000 1.078 452 N HN 0.394 nan 8.380 nan 0.000 0.454 453 W N 3.685 125.016 121.300 0.052 0.000 1.868 453 W HA 0.231 4.891 4.660 0.000 0.000 0.203 453 W C -0.875 175.704 176.519 0.099 0.000 0.857 453 W CA -0.419 56.953 57.345 0.045 0.000 0.992 453 W CB -0.072 29.397 29.460 0.015 0.000 0.847 453 W HN 0.206 nan 8.180 nan 0.000 0.579 454 F N 4.111 123.528 119.950 -0.888 0.000 2.377 454 F HA 0.507 5.034 4.527 0.000 0.000 0.328 454 F C 1.133 176.760 175.800 -0.289 0.000 1.094 454 F CA -0.442 57.093 58.000 -0.775 0.000 1.093 454 F CB 1.541 39.818 39.000 -1.205 0.000 1.214 454 F HN -0.176 nan 8.300 nan 0.000 0.518 455 S N 3.814 119.053 115.700 -0.768 0.000 2.576 455 S HA 0.205 4.675 4.470 0.000 0.000 0.276 455 S C -0.529 173.879 174.600 -0.320 0.000 1.339 455 S CA -0.678 57.225 58.200 -0.495 0.000 1.039 455 S CB 0.555 63.456 63.200 -0.499 0.000 0.902 455 S HN 0.716 nan 8.310 nan 0.000 0.516 456 N N 1.131 119.629 118.700 -0.338 0.000 2.384 456 N HA 0.567 5.307 4.740 0.000 0.000 0.301 456 N C -1.344 173.839 175.510 -0.545 0.000 1.133 456 N CA -0.352 52.584 53.050 -0.190 0.000 0.853 456 N CB 1.184 39.621 38.487 -0.083 0.000 1.241 456 N HN 0.827 nan 8.380 nan 0.000 0.502 457 H N 0.000 119.058 119.070 -0.021 0.000 2.539 457 H HA 0.000 4.556 4.556 0.000 0.000 0.296 457 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 457 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 457 H HN 0.000 nan 8.280 nan 0.000 0.496