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 1wp5_1_A DATA FIRST_RESID 2 DATA SEQUENCE VASEDVIVTV TKDGYVKRTS LRSYAASNGQ DFAXKDTDRL LAXLEXNTKD DATA SEQUENCE VLLLFTNKGN YLYCPVHELP DIRWKDLGQH IANIIPIDRD EEIIKAIPIN DATA SEQUENCE DFELNGYFLF VTRNGXVKKT ELKHYKAQRY SKPLTGINLK NDDQVVDVHL DATA SEQUENCE TDGXNELFLV THNGYALWFD ESEVSIVGVR AAGVKGXNLK EGDYIVSGQL DATA SEQUENCE ITSKDESIVV ATQRGAVKKX KLTEFEKATR AKRGVVILRE LKANPHRISG DATA SEQUENCE FVVAQDSDTI YLQTEKSFIE TIKVGDIRFS DRYSNGSFVL DEEENGRVIS DATA SEQUENCE VWKVEAEDKT EKLAAALEHH HH 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.074 176.094 -0.033 0.000 1.182 2 V CA 0.000 62.241 62.300 -0.098 0.000 1.235 2 V CB 0.000 31.730 31.823 -0.156 0.000 1.184 3 A N 0.501 123.305 122.820 -0.027 0.000 2.407 3 A HA 0.606 4.922 4.320 -0.007 0.000 0.248 3 A C 0.410 178.005 177.584 0.018 0.000 1.082 3 A CA 0.781 52.818 52.037 -0.000 0.000 0.785 3 A CB 0.528 19.529 19.000 0.001 0.000 1.020 3 A HN 0.793 nan 8.150 nan 0.000 0.489 4 S N 0.518 116.232 115.700 0.023 0.000 2.455 4 S HA 0.293 4.758 4.470 -0.007 0.000 0.278 4 S C -0.144 174.479 174.600 0.038 0.000 1.216 4 S CA -0.109 58.111 58.200 0.033 0.000 1.055 4 S CB -0.238 62.981 63.200 0.031 0.000 0.939 4 S HN 0.668 nan 8.310 nan 0.000 0.494 5 E N 3.477 123.704 120.200 0.046 0.000 2.308 5 E HA 0.219 4.565 4.350 -0.007 0.000 0.275 5 E C -1.595 175.042 176.600 0.062 0.000 0.890 5 E CA -0.799 55.632 56.400 0.052 0.000 0.754 5 E CB 1.028 30.755 29.700 0.044 0.000 1.207 5 E HN 0.503 nan 8.360 nan 0.000 0.426 6 D N 2.744 123.195 120.400 0.086 0.000 2.264 6 D HA 0.299 4.935 4.640 -0.007 0.000 0.250 6 D C -0.027 176.310 176.300 0.062 0.000 1.113 6 D CA -0.006 54.052 54.000 0.097 0.000 0.871 6 D CB 1.669 42.591 40.800 0.204 0.000 1.167 6 D HN 0.283 nan 8.370 nan 0.000 0.447 7 V N -1.053 118.887 119.914 0.043 0.000 3.160 7 V HA 0.615 4.731 4.120 -0.007 0.000 0.310 7 V C -0.549 175.553 176.094 0.015 0.000 1.181 7 V CA -1.086 61.232 62.300 0.030 0.000 1.047 7 V CB 1.810 33.662 31.823 0.047 0.000 1.068 7 V HN 0.337 nan 8.190 nan 0.000 0.441 8 I N 1.643 122.230 120.570 0.028 0.000 2.330 8 I HA 0.514 4.679 4.170 -0.007 0.000 0.289 8 I C -0.474 175.714 176.117 0.118 0.000 1.001 8 I CA -0.754 60.571 61.300 0.041 0.000 1.193 8 I CB 1.688 39.701 38.000 0.021 0.000 1.345 8 I HN 0.436 nan 8.210 nan 0.000 0.461 9 V N 5.422 125.378 119.914 0.070 0.000 2.439 9 V HA 0.461 4.577 4.120 -0.007 0.000 0.282 9 V C 0.310 176.441 176.094 0.061 0.000 1.039 9 V CA -0.330 62.008 62.300 0.063 0.000 0.913 9 V CB 1.628 33.456 31.823 0.010 0.000 0.983 9 V HN 0.852 nan 8.190 nan 0.000 0.460 10 T N 1.945 116.549 114.554 0.083 0.000 2.876 10 T HA 0.825 5.171 4.350 -0.007 0.000 0.289 10 T C -0.913 173.821 174.700 0.058 0.000 1.014 10 T CA -0.770 61.358 62.100 0.048 0.000 0.986 10 T CB 1.865 70.766 68.868 0.055 0.000 1.021 10 T HN 0.307 nan 8.240 nan 0.000 0.458 11 V N 2.576 122.503 119.914 0.021 0.000 2.623 11 V HA 0.654 4.770 4.120 -0.007 0.000 0.304 11 V C 0.524 176.626 176.094 0.013 0.000 1.054 11 V CA -0.839 61.469 62.300 0.013 0.000 0.882 11 V CB 1.791 33.596 31.823 -0.031 0.000 1.002 11 V HN 1.283 nan 8.190 nan 0.000 0.424 12 T N 0.834 115.418 114.554 0.051 0.000 2.927 12 T HA 0.437 4.783 4.350 -0.007 0.000 0.281 12 T C 0.902 175.582 174.700 -0.034 0.000 0.998 12 T CA -0.435 61.686 62.100 0.034 0.000 1.019 12 T CB 1.847 70.801 68.868 0.144 0.000 1.061 12 T HN 0.510 nan 8.240 nan 0.000 0.518 13 K N 0.433 120.781 120.400 -0.086 0.000 2.057 13 K HA -0.090 4.226 4.320 -0.007 0.000 0.207 13 K C 1.332 177.884 176.600 -0.081 0.000 1.049 13 K CA 1.713 57.928 56.287 -0.121 0.000 0.931 13 K CB -0.734 31.637 32.500 -0.215 0.000 0.714 13 K HN 0.653 nan 8.250 nan 0.000 0.440 14 D N -0.817 119.557 120.400 -0.043 0.000 2.378 14 D HA 0.075 4.711 4.640 -0.007 0.000 0.227 14 D C 0.748 176.955 176.300 -0.156 0.000 1.012 14 D CA 1.137 55.108 54.000 -0.047 0.000 0.905 14 D CB 0.264 41.092 40.800 0.046 0.000 0.895 14 D HN 0.498 nan 8.370 nan 0.000 0.532 15 G N -0.082 108.606 108.800 -0.187 0.000 2.148 15 G HA2 -0.251 3.705 3.960 -0.007 0.000 0.203 15 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.203 15 G C -0.232 174.421 174.900 -0.411 0.000 0.993 15 G CA -0.624 44.276 45.100 -0.333 0.000 0.661 15 G HN 0.315 nan 8.290 nan 0.000 0.518 16 Y N 0.529 120.821 120.300 -0.013 0.000 2.365 16 Y HA 0.494 5.039 4.550 -0.008 0.000 0.340 16 Y C 0.844 176.730 175.900 -0.024 0.000 1.016 16 Y CA -0.328 57.765 58.100 -0.011 0.000 1.196 16 Y CB 1.541 39.998 38.460 -0.004 0.000 1.167 16 Y HN 0.484 nan 8.280 nan 0.000 0.509 17 V N 1.851 121.821 119.914 0.093 0.000 2.823 17 V HA 0.879 4.995 4.120 -0.007 0.000 0.312 17 V C -0.894 175.240 176.094 0.066 0.000 1.072 17 V CA -1.088 61.241 62.300 0.049 0.000 0.937 17 V CB 1.996 33.806 31.823 -0.022 0.000 1.013 17 V HN 0.833 nan 8.190 nan 0.000 0.430 18 K N 2.496 122.942 120.400 0.076 0.000 2.658 18 K HA 0.610 4.925 4.320 -0.007 0.000 0.293 18 K C -1.520 175.137 176.600 0.095 0.000 1.026 18 K CA -1.158 55.178 56.287 0.081 0.000 0.871 18 K CB 2.149 34.706 32.500 0.095 0.000 1.524 18 K HN 1.007 nan 8.250 nan 0.000 0.400 19 R N 0.386 120.943 120.500 0.095 0.000 2.732 19 R HA 0.630 4.966 4.340 -0.007 0.000 0.278 19 R C -1.166 175.226 176.300 0.152 0.000 0.976 19 R CA -0.693 55.475 56.100 0.114 0.000 0.963 19 R CB 2.010 32.355 30.300 0.076 0.000 1.150 19 R HN 0.561 nan 8.270 nan 0.000 0.478 20 T N 1.187 115.857 114.554 0.193 0.000 2.886 20 T HA 0.244 4.590 4.350 -0.007 0.000 0.292 20 T C -0.312 174.475 174.700 0.145 0.000 1.012 20 T CA -0.785 61.454 62.100 0.232 0.000 0.982 20 T CB 1.676 70.813 68.868 0.448 0.000 1.018 20 T HN 0.753 nan 8.240 nan 0.000 0.451 21 S N 2.847 118.614 115.700 0.113 0.000 2.579 21 S HA 0.223 4.689 4.470 -0.007 0.000 0.275 21 S C 1.579 176.197 174.600 0.031 0.000 1.345 21 S CA -0.723 57.512 58.200 0.058 0.000 1.031 21 S CB 0.151 63.380 63.200 0.048 0.000 0.892 21 S HN 0.634 nan 8.310 nan 0.000 0.529 22 L N 1.032 122.237 121.223 -0.030 0.000 2.079 22 L HA -0.128 4.208 4.340 -0.007 0.000 0.210 22 L C 3.065 179.922 176.870 -0.022 0.000 1.081 22 L CA 1.644 56.433 54.840 -0.085 0.000 0.752 22 L CB -0.588 41.354 42.059 -0.195 0.000 0.896 22 L HN 0.810 nan 8.230 nan 0.000 0.433 23 R N 0.081 120.571 120.500 -0.017 0.000 2.081 23 R HA -0.140 4.195 4.340 -0.007 0.000 0.235 23 R C 2.425 178.733 176.300 0.014 0.000 1.131 23 R CA 1.820 57.916 56.100 -0.006 0.000 0.960 23 R CB -0.040 30.257 30.300 -0.005 0.000 0.856 23 R HN 0.341 nan 8.270 nan 0.000 0.436 24 S N 0.083 115.811 115.700 0.048 0.000 2.355 24 S HA -0.196 4.270 4.470 -0.007 0.000 0.222 24 S C 1.591 176.219 174.600 0.047 0.000 1.031 24 S CA 1.310 59.557 58.200 0.077 0.000 0.993 24 S CB -0.676 62.614 63.200 0.149 0.000 0.859 24 S HN 0.503 nan 8.310 nan 0.000 0.453 25 Y N 2.784 122.989 120.300 -0.160 0.000 2.128 25 Y HA -0.223 4.322 4.550 -0.007 0.000 0.284 25 Y C 2.490 178.190 175.900 -0.332 0.000 1.154 25 Y CA 1.268 59.076 58.100 -0.487 0.000 1.149 25 Y CB -0.791 37.261 38.460 -0.679 0.000 0.976 25 Y HN 0.215 nan 8.280 nan 0.000 0.505 26 A N 0.764 123.520 122.820 -0.107 0.000 1.902 26 A HA -0.147 4.169 4.320 -0.007 0.000 0.217 26 A C 2.380 179.873 177.584 -0.152 0.000 1.181 26 A CA 1.924 53.884 52.037 -0.129 0.000 0.623 26 A CB -1.571 17.414 19.000 -0.025 0.000 0.818 26 A HN 0.678 nan 8.150 nan 0.000 0.443 27 A N -1.129 121.634 122.820 -0.094 0.000 2.070 27 A HA 0.015 4.331 4.320 -0.007 0.000 0.220 27 A C 2.119 179.664 177.584 -0.065 0.000 1.159 27 A CA 1.848 53.851 52.037 -0.057 0.000 0.656 27 A CB -0.437 18.554 19.000 -0.016 0.000 0.800 27 A HN 0.674 nan 8.150 nan 0.000 0.453 28 S N -0.153 115.481 115.700 -0.110 0.000 2.602 28 S HA 0.127 4.593 4.470 -0.007 0.000 0.240 28 S C 0.109 174.607 174.600 -0.170 0.000 0.992 28 S CA -0.043 58.108 58.200 -0.082 0.000 0.971 28 S CB -0.768 62.450 63.200 0.030 0.000 0.855 28 S HN 0.561 nan 8.310 nan 0.000 0.481 29 N N 1.441 119.981 118.700 -0.267 0.000 2.727 29 N HA -0.194 4.542 4.740 -0.007 0.000 0.249 29 N C 0.820 176.072 175.510 -0.429 0.000 1.048 29 N CA 0.880 53.754 53.050 -0.294 0.000 0.714 29 N CB -1.839 36.566 38.487 -0.137 0.000 0.959 29 N HN 0.880 nan 8.380 nan 0.000 0.544 30 G N -0.747 107.499 108.800 -0.923 0.000 2.180 30 G HA2 -0.368 3.588 3.960 -0.007 0.000 0.263 30 G HA3 -0.368 3.588 3.960 -0.007 0.000 0.263 30 G C 0.066 174.943 174.900 -0.038 0.000 0.989 30 G CA 1.196 45.701 45.100 -0.992 0.000 0.692 30 G HN 0.605 nan 8.290 nan 0.000 0.526 31 Q N -0.530 119.299 119.800 0.049 0.000 2.215 31 Q HA 0.514 4.850 4.340 -0.007 0.000 0.256 31 Q C 0.274 176.448 176.000 0.290 0.000 0.972 31 Q CA -0.513 55.399 55.803 0.182 0.000 0.889 31 Q CB 0.976 29.754 28.738 0.068 0.000 1.281 31 Q HN 0.204 nan 8.270 nan 0.000 0.456 32 D N 0.741 121.264 120.400 0.205 0.000 2.746 32 D HA -0.218 4.418 4.640 -0.007 0.000 0.236 32 D C -0.891 175.425 176.300 0.027 0.000 1.129 32 D CA 0.649 54.714 54.000 0.109 0.000 0.691 32 D CB -1.422 39.418 40.800 0.067 0.000 1.077 32 D HN 0.385 nan 8.370 nan 0.000 0.432 33 F N 0.876 120.723 119.950 -0.172 0.000 2.608 33 F HA 0.299 4.822 4.527 -0.006 0.000 0.380 33 F C 1.001 176.569 175.800 -0.387 0.000 1.083 33 F CA 0.052 57.654 58.000 -0.663 0.000 1.266 33 F CB 0.412 38.958 39.000 -0.756 0.000 1.076 33 F HN 0.158 nan 8.300 nan 0.000 0.574 37 D N -0.255 120.153 120.400 0.013 0.000 2.348 37 D HA -0.082 4.554 4.640 -0.007 0.000 0.216 37 D C 0.701 177.056 176.300 0.092 0.000 0.970 37 D CA 1.105 55.138 54.000 0.055 0.000 0.889 37 D CB 0.103 40.933 40.800 0.049 0.000 0.912 37 D HN 0.398 nan 8.370 nan 0.000 0.524 38 T N -0.527 114.071 114.554 0.074 0.000 3.065 38 T HA 0.014 4.360 4.350 -0.007 0.000 0.252 38 T C 0.219 174.955 174.700 0.060 0.000 1.099 38 T CA -0.040 62.119 62.100 0.098 0.000 1.063 38 T CB 0.169 69.084 68.868 0.078 0.000 0.948 38 T HN 0.148 nan 8.240 nan 0.000 0.506 39 D N 1.180 121.589 120.400 0.015 0.000 2.487 39 D HA 0.518 5.154 4.640 -0.007 0.000 0.262 39 D C 0.098 176.308 176.300 -0.148 0.000 1.130 39 D CA -0.719 53.249 54.000 -0.054 0.000 1.038 39 D CB 1.036 41.850 40.800 0.024 0.000 1.142 39 D HN 0.296 nan 8.370 nan 0.000 0.575 40 R N -0.285 120.063 120.500 -0.254 0.000 2.733 40 R HA 0.504 4.840 4.340 -0.007 0.000 0.272 40 R C -1.142 175.010 176.300 -0.248 0.000 1.029 40 R CA -0.929 54.965 56.100 -0.342 0.000 0.888 40 R CB 0.412 30.201 30.300 -0.852 0.000 1.251 40 R HN 0.253 nan 8.270 nan 0.000 0.464 41 L N 1.933 123.029 121.223 -0.212 0.000 2.326 41 L HA 0.303 4.639 4.340 -0.007 0.000 0.278 41 L C 0.947 177.720 176.870 -0.163 0.000 1.092 41 L CA -0.461 54.295 54.840 -0.140 0.000 0.810 41 L CB 1.182 43.163 42.059 -0.131 0.000 1.153 41 L HN 0.594 nan 8.230 nan 0.000 0.439 42 L N 2.739 123.891 121.223 -0.119 0.000 2.357 42 L HA 0.352 4.688 4.340 -0.007 0.000 0.211 42 L C 0.713 177.535 176.870 -0.079 0.000 1.075 42 L CA 0.291 55.069 54.840 -0.103 0.000 0.830 42 L CB 0.111 42.118 42.059 -0.088 0.000 0.996 42 L HN 0.764 nan 8.230 nan 0.000 0.467 49 T N -0.004 114.577 114.554 0.046 0.000 2.869 49 T HA -0.132 4.214 4.350 -0.007 0.000 0.270 49 T C 1.233 176.000 174.700 0.110 0.000 1.082 49 T CA 1.141 63.289 62.100 0.081 0.000 1.123 49 T CB -0.057 68.873 68.868 0.104 0.000 0.856 49 T HN 0.484 nan 8.240 nan 0.000 0.499 50 K N 0.847 121.293 120.400 0.077 0.000 2.459 50 K HA 0.086 4.402 4.320 -0.007 0.000 0.193 50 K C 0.113 176.744 176.600 0.051 0.000 1.030 50 K CA 0.176 56.513 56.287 0.084 0.000 1.026 50 K CB 0.103 32.639 32.500 0.059 0.000 0.809 50 K HN 0.481 nan 8.250 nan 0.000 0.504 51 D N 0.246 120.651 120.400 0.007 0.000 2.433 51 D HA 0.171 4.807 4.640 -0.007 0.000 0.255 51 D C -0.307 175.940 176.300 -0.089 0.000 1.226 51 D CA -0.252 53.726 54.000 -0.036 0.000 1.015 51 D CB 1.245 42.009 40.800 -0.060 0.000 1.091 51 D HN -0.314 nan 8.370 nan 0.000 0.527 52 V N 1.125 120.959 119.914 -0.134 0.000 2.588 52 V HA 0.246 4.361 4.120 -0.007 0.000 0.304 52 V C -0.595 175.376 176.094 -0.205 0.000 1.042 52 V CA -0.922 61.233 62.300 -0.242 0.000 0.877 52 V CB 1.869 33.514 31.823 -0.298 0.000 0.996 52 V HN 0.282 nan 8.190 nan 0.000 0.425 53 L N 6.353 127.446 121.223 -0.218 0.000 2.264 53 L HA 0.588 4.924 4.340 -0.007 0.000 0.289 53 L C -0.721 176.055 176.870 -0.157 0.000 1.044 53 L CA 0.279 55.028 54.840 -0.152 0.000 0.807 53 L CB 0.778 42.759 42.059 -0.131 0.000 1.192 53 L HN 0.549 nan 8.230 nan 0.000 0.425 54 L N 6.547 127.704 121.223 -0.110 0.000 2.282 54 L HA 0.490 4.826 4.340 -0.007 0.000 0.288 54 L C -0.685 176.026 176.870 -0.264 0.000 1.033 54 L CA -0.514 54.226 54.840 -0.167 0.000 0.807 54 L CB 1.350 43.307 42.059 -0.170 0.000 1.209 54 L HN 0.559 nan 8.230 nan 0.000 0.423 55 L N 3.327 124.350 121.223 -0.335 0.000 2.329 55 L HA 0.552 4.888 4.340 -0.007 0.000 0.279 55 L C -0.928 175.668 176.870 -0.457 0.000 1.014 55 L CA -0.423 54.256 54.840 -0.269 0.000 0.814 55 L CB 1.643 43.613 42.059 -0.148 0.000 1.257 55 L HN 0.345 nan 8.230 nan 0.000 0.424 56 F N 0.258 120.182 119.950 -0.045 0.000 2.469 56 F HA 0.547 5.071 4.527 -0.006 0.000 0.332 56 F C 0.736 176.539 175.800 0.005 0.000 1.103 56 F CA -0.613 57.385 58.000 -0.003 0.000 0.979 56 F CB 2.224 41.149 39.000 -0.125 0.000 1.137 56 F HN 0.416 nan 8.300 nan 0.000 0.463 57 T N -1.590 113.087 114.554 0.205 0.000 2.949 57 T HA 0.214 4.560 4.350 -0.007 0.000 0.287 57 T C 0.930 175.715 174.700 0.141 0.000 1.034 57 T CA -0.839 61.335 62.100 0.125 0.000 1.018 57 T CB 1.316 70.228 68.868 0.074 0.000 1.135 57 T HN 0.601 nan 8.240 nan 0.000 0.532 58 N N 0.841 119.594 118.700 0.090 0.000 2.381 58 N HA -0.114 4.622 4.740 -0.007 0.000 0.182 58 N C 0.966 176.527 175.510 0.085 0.000 1.025 58 N CA 0.801 53.900 53.050 0.082 0.000 0.888 58 N CB -0.310 38.206 38.487 0.049 0.000 0.965 58 N HN 0.685 nan 8.380 nan 0.000 0.438 59 K N -0.267 120.182 120.400 0.082 0.000 2.417 59 K HA 0.154 4.469 4.320 -0.007 0.000 0.196 59 K C 0.479 177.135 176.600 0.093 0.000 1.023 59 K CA 0.371 56.700 56.287 0.069 0.000 1.122 59 K CB 0.102 32.630 32.500 0.047 0.000 0.850 59 K HN 0.361 nan 8.250 nan 0.000 0.521 60 G N 1.897 110.786 108.800 0.148 0.000 2.143 60 G HA2 -0.222 3.734 3.960 -0.007 0.000 0.248 60 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.248 60 G C -0.205 174.829 174.900 0.223 0.000 0.991 60 G CA -0.133 45.081 45.100 0.190 0.000 0.689 60 G HN 0.266 nan 8.290 nan 0.000 0.522 61 N N -0.335 118.487 118.700 0.203 0.000 2.476 61 N HA 0.679 5.415 4.740 -0.007 0.000 0.275 61 N C -0.125 175.554 175.510 0.282 0.000 1.190 61 N CA 0.170 53.337 53.050 0.195 0.000 0.977 61 N CB 1.005 39.534 38.487 0.069 0.000 1.200 61 N HN 0.600 nan 8.380 nan 0.000 0.515 62 Y N -1.541 118.789 120.300 0.050 0.000 2.545 62 Y HA 0.704 5.250 4.550 -0.006 0.000 0.348 62 Y C -1.670 174.173 175.900 -0.096 0.000 1.002 62 Y CA -1.303 56.703 58.100 -0.157 0.000 1.039 62 Y CB 0.900 39.151 38.460 -0.347 0.000 1.271 62 Y HN 0.121 nan 8.280 nan 0.000 0.467 63 L N 4.051 125.150 121.223 -0.208 0.000 2.313 63 L HA 0.344 4.679 4.340 -0.007 0.000 0.283 63 L C -1.101 175.746 176.870 -0.037 0.000 1.013 63 L CA -0.865 53.878 54.840 -0.162 0.000 0.816 63 L CB 1.226 43.216 42.059 -0.115 0.000 1.236 63 L HN 0.765 nan 8.230 nan 0.000 0.419 64 Y N 3.428 123.652 120.300 -0.126 0.000 2.434 64 Y HA 0.429 4.975 4.550 -0.007 0.000 0.341 64 Y C -0.455 175.363 175.900 -0.138 0.000 0.965 64 Y CA -0.350 57.737 58.100 -0.022 0.000 1.205 64 Y CB 1.076 39.564 38.460 0.046 0.000 1.121 64 Y HN 0.654 nan 8.280 nan 0.000 0.507 65 C N 10.513 129.625 119.300 -0.314 0.000 2.362 65 C HA 0.497 4.953 4.460 -0.007 0.000 0.309 65 C C -2.523 172.184 174.990 -0.472 0.000 1.110 65 C CA -2.701 56.122 59.018 -0.325 0.000 1.485 65 C CB -0.528 27.100 27.740 -0.187 0.000 1.949 65 C HN 0.714 nan 8.230 nan 0.000 0.419 66 P HA -0.001 nan 4.420 nan 0.000 0.262 66 P C 0.940 177.971 177.300 -0.449 0.000 1.182 66 P CA 0.449 63.220 63.100 -0.549 0.000 0.761 66 P CB 0.659 31.948 31.700 -0.686 0.000 0.795 67 V N 3.294 123.053 119.914 -0.258 0.000 2.332 67 V HA -0.300 3.816 4.120 -0.007 0.000 0.248 67 V C 2.201 178.231 176.094 -0.107 0.000 1.055 67 V CA 2.609 64.824 62.300 -0.141 0.000 1.038 67 V CB -1.761 30.027 31.823 -0.058 0.000 0.651 67 V HN 0.778 nan 8.190 nan 0.000 0.450 68 H N 0.388 119.447 119.070 -0.018 0.000 2.460 68 H HA -0.141 4.411 4.556 -0.007 0.000 0.297 68 H C 1.844 177.187 175.328 0.024 0.000 1.103 68 H CA 1.819 57.873 56.048 0.010 0.000 1.292 68 H CB -0.436 29.338 29.762 0.020 0.000 1.376 68 H HN 0.424 nan 8.280 nan 0.000 0.531 69 E N 0.772 120.778 120.200 -0.324 0.000 2.358 69 E HA 0.047 4.392 4.350 -0.007 0.000 0.195 69 E C 0.519 177.100 176.600 -0.032 0.000 1.010 69 E CA 0.072 56.409 56.400 -0.106 0.000 0.856 69 E CB 0.105 29.721 29.700 -0.141 0.000 0.795 69 E HN 0.528 nan 8.360 nan 0.000 0.504 70 L N 3.435 124.630 121.223 -0.047 0.000 2.456 70 L HA 0.098 4.434 4.340 -0.007 0.000 0.272 70 L C -1.923 174.963 176.870 0.028 0.000 1.189 70 L CA -1.585 53.248 54.840 -0.011 0.000 0.846 70 L CB 0.020 42.073 42.059 -0.011 0.000 1.111 70 L HN -0.140 nan 8.230 nan 0.000 0.475 71 P HA 0.003 nan 4.420 nan 0.000 0.271 71 P C -1.127 176.208 177.300 0.059 0.000 1.216 71 P CA -0.325 62.804 63.100 0.048 0.000 0.771 71 P CB 0.914 32.641 31.700 0.044 0.000 0.864 72 D N 3.406 123.843 120.400 0.062 0.000 2.365 72 D HA 0.327 4.963 4.640 -0.007 0.000 0.237 72 D C -0.517 175.826 176.300 0.071 0.000 1.190 72 D CA -0.037 54.006 54.000 0.072 0.000 0.867 72 D CB -0.442 40.398 40.800 0.067 0.000 1.050 72 D HN 0.220 nan 8.370 nan 0.000 0.491 73 I N 3.257 123.879 120.570 0.087 0.000 2.582 73 I HA 0.353 4.519 4.170 -0.007 0.000 0.292 73 I C 0.715 176.902 176.117 0.116 0.000 1.066 73 I CA -1.136 60.211 61.300 0.077 0.000 1.053 73 I CB 1.976 40.007 38.000 0.051 0.000 1.241 73 I HN 0.119 nan 8.210 nan 0.000 0.421 74 R N 3.490 124.051 120.500 0.102 0.000 2.756 74 R HA -0.086 4.249 4.340 -0.007 0.000 0.264 74 R C 1.024 177.454 176.300 0.217 0.000 1.026 74 R CA 0.141 56.334 56.100 0.154 0.000 1.121 74 R CB 0.703 31.066 30.300 0.104 0.000 0.999 74 R HN 0.760 nan 8.270 nan 0.000 0.449 75 W N 2.684 124.036 121.300 0.087 0.000 2.321 75 W HA -0.237 4.418 4.660 -0.008 0.000 0.306 75 W C 0.724 177.268 176.519 0.040 0.000 1.217 75 W CA 1.452 58.886 57.345 0.148 0.000 1.257 75 W CB 0.112 29.675 29.460 0.172 0.000 1.145 75 W HN 0.526 nan 8.180 nan 0.000 0.509 76 K N -0.184 120.272 120.400 0.092 0.000 2.487 76 K HA -0.022 4.294 4.320 -0.007 0.000 0.192 76 K C -0.514 175.989 176.600 -0.162 0.000 1.027 76 K CA 0.306 56.549 56.287 -0.074 0.000 1.054 76 K CB -0.008 32.509 32.500 0.027 0.000 0.824 76 K HN -0.072 nan 8.250 nan 0.000 0.510 77 D N 0.740 121.049 120.400 -0.151 0.000 2.185 77 D HA 0.143 4.779 4.640 -0.007 0.000 0.247 77 D C -0.703 175.451 176.300 -0.244 0.000 1.027 77 D CA -0.683 53.222 54.000 -0.157 0.000 0.861 77 D CB 1.487 42.243 40.800 -0.073 0.000 1.202 77 D HN -0.162 nan 8.370 nan 0.000 0.453 78 L N 1.736 122.807 121.223 -0.254 0.000 2.453 78 L HA 0.381 4.717 4.340 -0.007 0.000 0.272 78 L C 0.961 177.722 176.870 -0.182 0.000 1.182 78 L CA 0.293 54.940 54.840 -0.322 0.000 0.858 78 L CB 0.481 42.316 42.059 -0.373 0.000 1.120 78 L HN 0.437 nan 8.230 nan 0.000 0.474 79 G N 3.687 112.409 108.800 -0.131 0.000 2.684 79 G HA2 0.162 4.118 3.960 -0.007 0.000 0.255 79 G HA3 0.162 4.118 3.960 -0.007 0.000 0.255 79 G C -0.525 174.451 174.900 0.126 0.000 1.219 79 G CA -0.552 44.561 45.100 0.023 0.000 0.901 79 G HN 0.727 nan 8.290 nan 0.000 0.548 80 Q N -0.707 119.172 119.800 0.132 0.000 2.293 80 Q HA 0.178 4.513 4.340 -0.007 0.000 0.251 80 Q C -0.327 175.791 176.000 0.196 0.000 0.930 80 Q CA -0.447 55.454 55.803 0.163 0.000 0.893 80 Q CB 1.177 29.966 28.738 0.085 0.000 1.215 80 Q HN 0.703 nan 8.270 nan 0.000 0.425 81 H N 1.207 120.350 119.070 0.122 0.000 2.897 81 H HA -0.060 4.492 4.556 -0.007 0.000 0.347 81 H C 0.818 176.099 175.328 -0.079 0.000 1.068 81 H CA 0.074 56.056 56.048 -0.110 0.000 1.426 81 H CB 0.600 30.249 29.762 -0.188 0.000 1.410 81 H HN 0.677 nan 8.280 nan 0.000 0.597 82 I N 4.172 124.277 120.570 -0.775 0.000 2.423 82 I HA -0.169 3.997 4.170 -0.007 0.000 0.254 82 I C 1.949 177.911 176.117 -0.259 0.000 1.151 82 I CA 1.966 63.005 61.300 -0.436 0.000 1.421 82 I CB -0.763 36.975 38.000 -0.436 0.000 1.079 82 I HN 0.782 nan 8.210 nan 0.000 0.431 83 A N -0.163 122.529 122.820 -0.213 0.000 2.168 83 A HA -0.157 4.159 4.320 -0.007 0.000 0.215 83 A C 2.034 179.640 177.584 0.036 0.000 1.152 83 A CA 1.362 53.406 52.037 0.012 0.000 0.716 83 A CB -1.030 18.067 19.000 0.162 0.000 0.794 83 A HN 0.567 nan 8.150 nan 0.000 0.465 84 N N -0.282 118.443 118.700 0.043 0.000 2.396 84 N HA -0.016 4.720 4.740 -0.007 0.000 0.180 84 N C 1.218 176.738 175.510 0.016 0.000 1.028 84 N CA 1.365 54.438 53.050 0.039 0.000 0.893 84 N CB -0.202 38.318 38.487 0.054 0.000 0.967 84 N HN 0.564 nan 8.380 nan 0.000 0.440 85 I N -1.185 119.381 120.570 -0.006 0.000 2.900 85 I HA 0.186 4.351 4.170 -0.007 0.000 0.251 85 I C -0.014 176.104 176.117 0.001 0.000 1.102 85 I CA 0.415 61.715 61.300 -0.001 0.000 1.457 85 I CB 0.430 38.421 38.000 -0.014 0.000 1.285 85 I HN -0.105 nan 8.210 nan 0.000 0.459 86 I N 2.745 123.303 120.570 -0.019 0.000 2.468 86 I HA 0.281 4.447 4.170 -0.007 0.000 0.285 86 I C -2.563 173.536 176.117 -0.030 0.000 1.039 86 I CA -1.947 59.343 61.300 -0.018 0.000 1.074 86 I CB 2.110 40.102 38.000 -0.015 0.000 1.228 86 I HN -0.152 nan 8.210 nan 0.000 0.436 87 P HA 0.281 nan 4.420 nan 0.000 0.276 87 P C -0.824 176.466 177.300 -0.017 0.000 1.230 87 P CA 0.083 63.176 63.100 -0.011 0.000 0.776 87 P CB 0.889 32.584 31.700 -0.008 0.000 0.888 88 I N -0.869 119.697 120.570 -0.006 0.000 3.067 88 I HA 0.549 4.715 4.170 -0.007 0.000 0.312 88 I C -0.303 175.820 176.117 0.009 0.000 1.073 88 I CA -1.365 59.932 61.300 -0.005 0.000 1.016 88 I CB 1.363 39.357 38.000 -0.010 0.000 1.227 88 I HN 0.004 nan 8.210 nan 0.000 0.456 89 D N 1.804 122.208 120.400 0.008 0.000 2.382 89 D HA 0.163 4.799 4.640 -0.007 0.000 0.240 89 D C 0.804 177.112 176.300 0.014 0.000 1.146 89 D CA -0.133 53.871 54.000 0.008 0.000 0.897 89 D CB 1.097 41.900 40.800 0.005 0.000 1.197 89 D HN 0.507 nan 8.370 nan 0.000 0.432 90 R N 0.747 121.252 120.500 0.007 0.000 2.235 90 R HA -0.078 4.258 4.340 -0.007 0.000 0.213 90 R C 0.547 176.846 176.300 -0.002 0.000 1.059 90 R CA 0.761 56.862 56.100 0.001 0.000 0.997 90 R CB 0.030 30.324 30.300 -0.010 0.000 0.884 90 R HN 0.462 nan 8.270 nan 0.000 0.462 91 D N 0.384 120.785 120.400 0.002 0.000 2.491 91 D HA -0.013 4.623 4.640 -0.007 0.000 0.228 91 D C -0.162 176.144 176.300 0.009 0.000 1.183 91 D CA -0.110 53.892 54.000 0.003 0.000 0.827 91 D CB 0.010 40.810 40.800 0.001 0.000 0.989 91 D HN 0.130 nan 8.370 nan 0.000 0.494 92 E N 0.933 121.142 120.200 0.015 0.000 2.204 92 E HA 0.304 4.649 4.350 -0.007 0.000 0.276 92 E C -0.754 175.858 176.600 0.020 0.000 0.974 92 E CA -0.688 55.723 56.400 0.018 0.000 0.815 92 E CB 1.242 30.953 29.700 0.017 0.000 1.119 92 E HN 0.301 nan 8.360 nan 0.000 0.393 93 E N 3.929 124.140 120.200 0.018 0.000 2.288 93 E HA 0.382 4.728 4.350 -0.007 0.000 0.268 93 E C -0.619 175.982 176.600 0.003 0.000 0.885 93 E CA -0.971 55.435 56.400 0.010 0.000 0.767 93 E CB 1.220 30.925 29.700 0.008 0.000 1.220 93 E HN 0.272 nan 8.360 nan 0.000 0.427 94 I N 3.500 124.057 120.570 -0.021 0.000 2.416 94 I HA 0.106 4.272 4.170 -0.007 0.000 0.288 94 I C 1.020 177.126 176.117 -0.019 0.000 1.051 94 I CA -0.354 60.930 61.300 -0.026 0.000 1.375 94 I CB 0.488 38.447 38.000 -0.069 0.000 1.407 94 I HN 0.779 nan 8.210 nan 0.000 0.516 95 I N 1.930 122.504 120.570 0.006 0.000 4.323 95 I HA 0.368 4.534 4.170 -0.007 0.000 0.328 95 I C 0.346 176.442 176.117 -0.036 0.000 1.310 95 I CA -0.035 61.258 61.300 -0.013 0.000 1.186 95 I CB 0.433 38.434 38.000 0.002 0.000 1.130 95 I HN 0.398 nan 8.210 nan 0.000 0.411 96 K N 1.888 122.290 120.400 0.003 0.000 2.557 96 K HA 0.776 5.092 4.320 -0.007 0.000 0.261 96 K C -1.835 174.808 176.600 0.072 0.000 0.932 96 K CA -0.197 56.086 56.287 -0.007 0.000 0.829 96 K CB 2.383 34.825 32.500 -0.097 0.000 1.358 96 K HN 0.196 nan 8.250 nan 0.000 0.430 97 A N 4.604 127.437 122.820 0.022 0.000 2.343 97 A HA 0.821 5.137 4.320 -0.007 0.000 0.316 97 A C -1.098 176.502 177.584 0.027 0.000 1.104 97 A CA -0.688 51.361 52.037 0.019 0.000 0.768 97 A CB 0.479 19.461 19.000 -0.029 0.000 1.213 97 A HN 0.587 nan 8.150 nan 0.000 0.456 98 I N 4.121 124.725 120.570 0.056 0.000 2.468 98 I HA 0.341 4.507 4.170 -0.007 0.000 0.285 98 I C -2.505 173.621 176.117 0.015 0.000 1.039 98 I CA -2.121 59.215 61.300 0.060 0.000 1.074 98 I CB 2.767 40.861 38.000 0.157 0.000 1.228 98 I HN 0.444 nan 8.210 nan 0.000 0.436 99 P HA 0.324 nan 4.420 nan 0.000 0.280 99 P C -1.017 176.225 177.300 -0.096 0.000 1.244 99 P CA -0.163 62.898 63.100 -0.065 0.000 0.784 99 P CB 1.462 33.123 31.700 -0.066 0.000 0.913 100 I N 3.765 124.235 120.570 -0.166 0.000 2.447 100 I HA 0.173 4.339 4.170 -0.007 0.000 0.287 100 I C 0.961 176.922 176.117 -0.259 0.000 1.023 100 I CA -0.608 60.512 61.300 -0.301 0.000 1.083 100 I CB 1.547 39.170 38.000 -0.628 0.000 1.245 100 I HN 0.389 nan 8.210 nan 0.000 0.434 101 N N 2.659 121.231 118.700 -0.212 0.000 2.197 101 N HA 0.082 4.818 4.740 -0.007 0.000 0.201 101 N C -0.371 175.071 175.510 -0.113 0.000 1.148 101 N CA 0.016 52.984 53.050 -0.136 0.000 0.883 101 N CB 0.728 39.155 38.487 -0.099 0.000 1.012 101 N HN 0.500 nan 8.380 nan 0.000 0.507 102 D N -0.525 119.763 120.400 -0.186 0.000 2.452 102 D HA 0.200 4.836 4.640 -0.007 0.000 0.226 102 D C -0.913 175.298 176.300 -0.149 0.000 1.366 102 D CA -0.574 53.368 54.000 -0.097 0.000 0.986 102 D CB 0.094 40.852 40.800 -0.070 0.000 1.420 102 D HN -0.117 nan 8.370 nan 0.000 0.583 103 F N 1.194 121.155 119.950 0.018 0.000 2.802 103 F HA 0.106 4.629 4.527 -0.006 0.000 0.300 103 F C 2.073 177.857 175.800 -0.026 0.000 1.168 103 F CA 0.404 58.418 58.000 0.024 0.000 1.433 103 F CB 0.459 39.507 39.000 0.081 0.000 1.115 103 F HN 0.353 nan 8.300 nan 0.000 0.582 104 E N 0.235 120.492 120.200 0.095 0.000 2.479 104 E HA 0.107 4.453 4.350 -0.007 0.000 0.193 104 E C 0.806 177.383 176.600 -0.038 0.000 1.049 104 E CA 0.095 56.510 56.400 0.025 0.000 0.870 104 E CB 0.081 29.794 29.700 0.021 0.000 0.944 104 E HN 0.314 nan 8.360 nan 0.000 0.492 105 L N 1.937 123.118 121.223 -0.070 0.000 2.483 105 L HA 0.019 4.355 4.340 -0.007 0.000 0.276 105 L C 0.562 177.338 176.870 -0.156 0.000 1.213 105 L CA -0.076 54.698 54.840 -0.110 0.000 0.843 105 L CB 0.158 42.138 42.059 -0.133 0.000 1.107 105 L HN -0.164 nan 8.230 nan 0.000 0.487 106 N N 2.219 120.823 118.700 -0.160 0.000 2.405 106 N HA 0.423 5.159 4.740 -0.007 0.000 0.260 106 N C 0.034 175.352 175.510 -0.320 0.000 1.152 106 N CA 0.167 53.082 53.050 -0.225 0.000 0.948 106 N CB 1.207 39.606 38.487 -0.146 0.000 1.111 106 N HN 0.790 nan 8.380 nan 0.000 0.485 107 G N 0.945 109.426 108.800 -0.532 0.000 2.451 107 G HA2 0.492 4.448 3.960 -0.007 0.000 0.292 107 G HA3 0.492 4.448 3.960 -0.007 0.000 0.292 107 G C -2.104 172.294 174.900 -0.837 0.000 1.427 107 G CA -0.607 44.142 45.100 -0.585 0.000 0.792 107 G HN 0.292 nan 8.290 nan 0.000 0.498 108 Y N -1.210 118.952 120.300 -0.230 0.000 2.581 108 Y HA 0.714 5.259 4.550 -0.008 0.000 0.345 108 Y C -0.711 174.943 175.900 -0.410 0.000 1.036 108 Y CA -1.001 56.961 58.100 -0.230 0.000 1.042 108 Y CB 2.094 40.531 38.460 -0.039 0.000 1.289 108 Y HN 0.413 nan 8.280 nan 0.000 0.471 109 F N 2.541 122.556 119.950 0.109 0.000 2.410 109 F HA 0.455 4.977 4.527 -0.008 0.000 0.349 109 F C -0.376 175.419 175.800 -0.008 0.000 1.117 109 F CA -0.972 56.934 58.000 -0.158 0.000 1.104 109 F CB 1.108 39.821 39.000 -0.479 0.000 1.122 109 F HN 0.168 nan 8.300 nan 0.000 0.483 110 L N 5.375 126.648 121.223 0.082 0.000 2.280 110 L HA 0.570 4.905 4.340 -0.007 0.000 0.287 110 L C -1.370 175.487 176.870 -0.022 0.000 1.023 110 L CA -0.486 54.435 54.840 0.135 0.000 0.819 110 L CB 0.031 42.181 42.059 0.152 0.000 1.212 110 L HN 0.355 nan 8.230 nan 0.000 0.420 111 F N 4.329 124.308 119.950 0.049 0.000 2.399 111 F HA 0.650 5.174 4.527 -0.006 0.000 0.334 111 F C 0.114 175.954 175.800 0.068 0.000 1.097 111 F CA -0.628 57.377 58.000 0.010 0.000 1.076 111 F CB 1.784 40.806 39.000 0.036 0.000 1.162 111 F HN 0.128 nan 8.300 nan 0.000 0.495 112 V N 1.480 121.522 119.914 0.212 0.000 2.588 112 V HA 0.499 4.614 4.120 -0.007 0.000 0.304 112 V C -0.152 176.052 176.094 0.184 0.000 1.042 112 V CA -0.801 61.618 62.300 0.199 0.000 0.877 112 V CB 1.885 33.817 31.823 0.181 0.000 0.996 112 V HN 0.873 nan 8.190 nan 0.000 0.425 113 T N 1.305 115.964 114.554 0.175 0.000 2.952 113 T HA 0.435 4.781 4.350 -0.007 0.000 0.286 113 T C 0.936 175.726 174.700 0.150 0.000 1.024 113 T CA -0.594 61.596 62.100 0.149 0.000 1.029 113 T CB 1.887 70.829 68.868 0.123 0.000 1.094 113 T HN 0.593 nan 8.240 nan 0.000 0.515 114 R N 0.564 121.144 120.500 0.133 0.000 2.096 114 R HA -0.063 4.272 4.340 -0.007 0.000 0.235 114 R C 0.872 177.278 176.300 0.178 0.000 1.127 114 R CA 1.441 57.636 56.100 0.159 0.000 0.968 114 R CB -0.318 30.023 30.300 0.068 0.000 0.861 114 R HN 0.622 nan 8.270 nan 0.000 0.440 115 N N 0.134 118.909 118.700 0.124 0.000 2.370 115 N HA 0.110 4.846 4.740 -0.007 0.000 0.198 115 N C 0.220 175.797 175.510 0.112 0.000 1.156 115 N CA 0.957 54.076 53.050 0.114 0.000 0.839 115 N CB 0.925 39.457 38.487 0.076 0.000 0.989 115 N HN 0.468 nan 8.380 nan 0.000 0.468 119 K N 3.251 123.779 120.400 0.214 0.000 2.565 119 K HA 0.582 4.898 4.320 -0.007 0.000 0.249 119 K C -1.697 175.075 176.600 0.286 0.000 0.958 119 K CA -0.502 55.898 56.287 0.189 0.000 0.806 119 K CB 2.470 35.037 32.500 0.112 0.000 1.194 119 K HN 1.039 nan 8.250 nan 0.000 0.434 120 K N 2.395 122.920 120.400 0.208 0.000 2.426 120 K HA 0.412 4.728 4.320 -0.007 0.000 0.254 120 K C -1.332 175.420 176.600 0.253 0.000 0.936 120 K CA -0.374 56.040 56.287 0.211 0.000 0.801 120 K CB 1.472 33.988 32.500 0.027 0.000 1.139 120 K HN 0.759 nan 8.250 nan 0.000 0.424 121 T N 0.141 114.944 114.554 0.415 0.000 2.933 121 T HA 0.329 4.675 4.350 -0.007 0.000 0.305 121 T C -0.593 174.452 174.700 0.575 0.000 1.092 121 T CA -1.015 61.375 62.100 0.483 0.000 1.008 121 T CB 1.386 70.575 68.868 0.535 0.000 1.102 121 T HN 0.527 nan 8.240 nan 0.000 0.469 122 E N 1.390 121.929 120.200 0.565 0.000 2.414 122 E HA 0.120 4.466 4.350 -0.007 0.000 0.263 122 E C 1.208 177.973 176.600 0.276 0.000 1.000 122 E CA -0.437 56.158 56.400 0.325 0.000 0.914 122 E CB 1.051 30.893 29.700 0.238 0.000 0.948 122 E HN 0.643 nan 8.360 nan 0.000 0.444 123 L N 5.512 126.684 121.223 -0.085 0.000 2.043 123 L HA -0.278 4.058 4.340 -0.007 0.000 0.212 123 L C 2.160 179.224 176.870 0.324 0.000 1.075 123 L CA 2.017 56.781 54.840 -0.127 0.000 0.752 123 L CB -0.443 41.370 42.059 -0.410 0.000 0.891 123 L HN 0.547 nan 8.230 nan 0.000 0.432 124 K N -1.792 118.685 120.400 0.129 0.000 2.211 124 K HA -0.226 4.090 4.320 -0.007 0.000 0.204 124 K C 1.587 178.203 176.600 0.027 0.000 1.047 124 K CA 1.756 58.104 56.287 0.100 0.000 0.935 124 K CB -0.854 31.569 32.500 -0.127 0.000 0.728 124 K HN 0.562 nan 8.250 nan 0.000 0.452 125 H N -0.692 118.505 119.070 0.211 0.000 2.556 125 H HA -0.024 4.528 4.556 -0.007 0.000 0.268 125 H C 0.563 175.837 175.328 -0.091 0.000 0.996 125 H CA 0.715 56.788 56.048 0.042 0.000 1.157 125 H CB -0.039 29.713 29.762 -0.015 0.000 1.355 125 H HN 0.354 nan 8.280 nan 0.000 0.597 126 Y N 0.870 121.333 120.300 0.272 0.000 2.466 126 Y HA 0.074 4.621 4.550 -0.006 0.000 0.272 126 Y C 1.250 177.213 175.900 0.106 0.000 1.169 126 Y CA -0.117 58.127 58.100 0.240 0.000 1.285 126 Y CB 0.464 39.143 38.460 0.366 0.000 1.078 126 Y HN -0.124 nan 8.280 nan 0.000 0.523 127 K N 2.020 122.267 120.400 -0.255 0.000 2.412 127 K HA 0.367 4.683 4.320 -0.007 0.000 0.284 127 K C -0.167 176.216 176.600 -0.361 0.000 1.046 127 K CA -0.108 55.796 56.287 -0.637 0.000 0.999 127 K CB 0.260 32.325 32.500 -0.724 0.000 0.941 127 K HN 0.166 nan 8.250 nan 0.000 0.474 128 A N 4.202 126.609 122.820 -0.687 0.000 2.282 128 A HA 0.221 4.536 4.320 -0.007 0.000 0.319 128 A C 0.296 177.598 177.584 -0.470 0.000 1.121 128 A CA -0.428 51.256 52.037 -0.589 0.000 0.836 128 A CB 1.127 19.611 19.000 -0.860 0.000 1.146 128 A HN 0.936 nan 8.150 nan 0.000 0.494 129 Q N 0.097 119.752 119.800 -0.242 0.000 2.093 129 Q HA 0.147 4.483 4.340 -0.007 0.000 0.234 129 Q C 0.653 176.598 176.000 -0.092 0.000 0.988 129 Q CA -0.164 55.559 55.803 -0.133 0.000 0.855 129 Q CB -0.067 28.617 28.738 -0.090 0.000 1.026 129 Q HN 0.738 nan 8.270 nan 0.000 0.506 130 R N 0.792 121.224 120.500 -0.112 0.000 2.537 130 R HA -0.035 4.300 4.340 -0.007 0.000 0.280 130 R C -0.328 175.891 176.300 -0.136 0.000 1.058 130 R CA 0.273 56.274 56.100 -0.166 0.000 1.057 130 R CB 0.287 30.494 30.300 -0.155 0.000 0.973 130 R HN 0.448 nan 8.270 nan 0.000 0.438 131 Y N 0.813 121.055 120.300 -0.095 0.000 2.626 131 Y HA 0.274 4.820 4.550 -0.007 0.000 0.248 131 Y C 0.985 176.861 175.900 -0.040 0.000 1.147 131 Y CA -0.143 57.917 58.100 -0.067 0.000 1.219 131 Y CB 0.005 38.519 38.460 0.090 0.000 1.279 131 Y HN 0.525 nan 8.280 nan 0.000 0.541 132 S N -0.185 115.368 115.700 -0.244 0.000 2.515 132 S HA 0.126 4.592 4.470 -0.007 0.000 0.231 132 S C 0.424 174.980 174.600 -0.073 0.000 0.987 132 S CA 0.169 58.276 58.200 -0.154 0.000 0.936 132 S CB -0.115 62.966 63.200 -0.199 0.000 0.766 132 S HN 0.402 nan 8.310 nan 0.000 0.528 133 K N 1.307 121.661 120.400 -0.077 0.000 2.340 133 K HA 0.528 4.844 4.320 -0.007 0.000 0.244 133 K C -3.171 173.376 176.600 -0.089 0.000 0.973 133 K CA -2.691 53.554 56.287 -0.070 0.000 0.828 133 K CB 1.085 33.541 32.500 -0.073 0.000 1.226 133 K HN -0.088 nan 8.250 nan 0.000 0.437 134 P HA 0.012 nan 4.420 nan 0.000 0.266 134 P C -0.987 176.216 177.300 -0.162 0.000 1.195 134 P CA 0.224 63.246 63.100 -0.130 0.000 0.768 134 P CB 0.419 32.075 31.700 -0.073 0.000 0.838 135 L N 1.786 122.835 121.223 -0.290 0.000 2.334 135 L HA 0.357 4.692 4.340 -0.007 0.000 0.276 135 L C 0.588 177.425 176.870 -0.055 0.000 1.014 135 L CA -0.710 53.974 54.840 -0.260 0.000 0.815 135 L CB 1.338 43.067 42.059 -0.551 0.000 1.268 135 L HN 0.224 nan 8.230 nan 0.000 0.428 136 T N 1.584 116.166 114.554 0.047 0.000 2.829 136 T HA 0.089 4.435 4.350 -0.007 0.000 0.293 136 T C 0.957 175.842 174.700 0.308 0.000 0.970 136 T CA 0.403 62.582 62.100 0.131 0.000 1.168 136 T CB 0.899 69.803 68.868 0.059 0.000 0.911 136 T HN 0.908 nan 8.240 nan 0.000 0.535 137 G N 2.641 111.673 108.800 0.386 0.000 2.939 137 G HA2 0.458 4.414 3.960 -0.007 0.000 0.216 137 G HA3 0.458 4.414 3.960 -0.007 0.000 0.216 137 G C 0.159 175.064 174.900 0.008 0.000 1.125 137 G CA -0.110 45.283 45.100 0.490 0.000 0.766 137 G HN 0.710 nan 8.290 nan 0.000 0.541 138 I N -0.378 120.131 120.570 -0.102 0.000 2.771 138 I HA 0.282 4.448 4.170 -0.007 0.000 0.291 138 I C -1.973 174.086 176.117 -0.095 0.000 1.527 138 I CA -1.051 60.094 61.300 -0.258 0.000 1.024 138 I CB 2.001 39.636 38.000 -0.607 0.000 1.388 138 I HN -0.224 nan 8.210 nan 0.000 0.447 139 N N 7.305 125.960 118.700 -0.076 0.000 2.411 139 N HA 0.475 5.211 4.740 -0.007 0.000 0.259 139 N C -1.175 174.321 175.510 -0.024 0.000 1.103 139 N CA 0.009 53.039 53.050 -0.034 0.000 0.954 139 N CB 1.003 39.474 38.487 -0.026 0.000 1.085 139 N HN 0.419 nan 8.380 nan 0.000 0.485 140 L N 2.356 123.576 121.223 -0.005 0.000 2.295 140 L HA 0.424 4.760 4.340 -0.007 0.000 0.285 140 L C 0.550 177.425 176.870 0.009 0.000 1.035 140 L CA -0.757 54.089 54.840 0.008 0.000 0.806 140 L CB 1.266 43.338 42.059 0.021 0.000 1.214 140 L HN 0.228 nan 8.230 nan 0.000 0.426 141 K N 2.926 123.333 120.400 0.012 0.000 2.110 141 K HA 0.505 4.821 4.320 -0.007 0.000 0.263 141 K C -0.191 176.417 176.600 0.012 0.000 0.975 141 K CA -0.609 55.685 56.287 0.011 0.000 0.895 141 K CB 1.436 33.943 32.500 0.012 0.000 1.060 141 K HN 0.653 nan 8.250 nan 0.000 0.448 142 N N 0.709 119.415 118.700 0.009 0.000 1.258 142 N HA -0.267 4.469 4.740 -0.007 0.000 0.141 142 N C -0.538 174.975 175.510 0.006 0.000 0.811 142 N CA 1.809 54.864 53.050 0.008 0.000 0.960 142 N CB -0.724 37.769 38.487 0.011 0.000 1.205 142 N HN 0.910 nan 8.380 nan 0.000 0.527 143 D N 0.233 120.635 120.400 0.004 0.000 2.643 143 D HA 0.239 4.875 4.640 -0.007 0.000 0.244 143 D C -0.807 175.490 176.300 -0.005 0.000 1.257 143 D CA -0.178 53.820 54.000 -0.004 0.000 0.831 143 D CB -0.342 40.450 40.800 -0.012 0.000 1.043 143 D HN 0.324 nan 8.370 nan 0.000 0.488 144 D N 0.760 121.165 120.400 0.009 0.000 2.360 144 D HA 0.264 4.900 4.640 -0.007 0.000 0.242 144 D C -0.294 176.020 176.300 0.022 0.000 1.184 144 D CA 0.308 54.319 54.000 0.019 0.000 0.930 144 D CB 0.981 41.801 40.800 0.034 0.000 1.161 144 D HN 0.107 nan 8.370 nan 0.000 0.447 145 Q N -0.118 119.703 119.800 0.035 0.000 2.418 145 Q HA 0.410 4.746 4.340 -0.007 0.000 0.282 145 Q C -1.198 174.852 176.000 0.083 0.000 1.044 145 Q CA -0.985 54.847 55.803 0.048 0.000 0.813 145 Q CB 2.310 31.062 28.738 0.023 0.000 1.428 145 Q HN 0.171 nan 8.270 nan 0.000 0.402 146 V N 2.078 122.058 119.914 0.110 0.000 2.530 146 V HA 0.073 4.188 4.120 -0.007 0.000 0.282 146 V C 0.926 177.083 176.094 0.104 0.000 1.048 146 V CA 0.176 62.564 62.300 0.148 0.000 0.997 146 V CB 1.089 33.049 31.823 0.227 0.000 0.987 146 V HN 0.798 nan 8.190 nan 0.000 0.477 147 V N -0.146 119.827 119.914 0.099 0.000 3.379 147 V HA 0.451 4.567 4.120 -0.007 0.000 0.249 147 V C 0.338 176.443 176.094 0.019 0.000 1.184 147 V CA 0.564 62.910 62.300 0.077 0.000 1.106 147 V CB 0.426 32.322 31.823 0.123 0.000 0.826 147 V HN 0.796 nan 8.190 nan 0.000 0.465 148 D N -0.227 120.155 120.400 -0.030 0.000 2.753 148 D HA 0.623 5.258 4.640 -0.007 0.000 0.224 148 D C -1.629 174.447 176.300 -0.374 0.000 1.213 148 D CA -0.076 53.799 54.000 -0.209 0.000 0.833 148 D CB 3.347 44.041 40.800 -0.176 0.000 1.607 148 D HN 0.088 nan 8.370 nan 0.000 0.463 149 V N 2.125 121.651 119.914 -0.646 0.000 2.638 149 V HA 0.360 4.476 4.120 -0.007 0.000 0.306 149 V C -0.728 174.827 176.094 -0.898 0.000 1.052 149 V CA -0.725 61.039 62.300 -0.894 0.000 0.885 149 V CB 2.282 33.330 31.823 -1.291 0.000 0.999 149 V HN 0.515 nan 8.190 nan 0.000 0.424 150 H N 3.731 122.591 119.070 -0.350 0.000 2.538 150 H HA 0.491 5.044 4.556 -0.005 0.000 0.353 150 H C -0.805 174.475 175.328 -0.080 0.000 1.109 150 H CA -0.785 55.155 56.048 -0.180 0.000 1.192 150 H CB 2.677 32.378 29.762 -0.101 0.000 1.555 150 H HN 0.508 nan 8.280 nan 0.000 0.518 151 L N 2.481 123.762 121.223 0.096 0.000 2.313 151 L HA 0.305 4.641 4.340 -0.007 0.000 0.282 151 L C 0.177 177.070 176.870 0.038 0.000 1.092 151 L CA 0.455 55.343 54.840 0.081 0.000 0.831 151 L CB 0.778 42.885 42.059 0.079 0.000 1.159 151 L HN 0.654 nan 8.230 nan 0.000 0.442 152 T N 1.921 116.491 114.554 0.027 0.000 2.900 152 T HA 0.351 4.697 4.350 -0.007 0.000 0.303 152 T C 0.203 174.964 174.700 0.100 0.000 1.142 152 T CA -0.138 62.000 62.100 0.062 0.000 1.007 152 T CB 1.198 70.117 68.868 0.086 0.000 1.156 152 T HN 0.726 nan 8.240 nan 0.000 0.490 153 D N 1.244 121.697 120.400 0.088 0.000 2.340 153 D HA 0.322 4.958 4.640 -0.007 0.000 0.220 153 D C 1.141 177.598 176.300 0.263 0.000 1.039 153 D CA 0.738 54.809 54.000 0.120 0.000 0.866 153 D CB -0.596 40.231 40.800 0.045 0.000 0.913 153 D HN 1.112 nan 8.370 nan 0.000 0.523 157 E N 0.049 120.294 120.200 0.075 0.000 2.369 157 E HA 0.635 4.981 4.350 -0.007 0.000 0.270 157 E C -1.701 174.922 176.600 0.037 0.000 0.909 157 E CA -0.768 55.700 56.400 0.114 0.000 0.775 157 E CB 2.717 32.629 29.700 0.354 0.000 1.270 157 E HN 0.269 nan 8.360 nan 0.000 0.445 158 L N 2.041 123.209 121.223 -0.091 0.000 2.329 158 L HA 0.591 4.927 4.340 -0.007 0.000 0.279 158 L C -1.769 175.015 176.870 -0.143 0.000 1.014 158 L CA -0.444 54.269 54.840 -0.212 0.000 0.814 158 L CB 1.012 42.803 42.059 -0.447 0.000 1.257 158 L HN 0.589 nan 8.230 nan 0.000 0.424 159 F N 5.551 125.415 119.950 -0.144 0.000 2.499 159 F HA 0.597 5.125 4.527 0.001 0.000 0.333 159 F C -1.294 174.532 175.800 0.044 0.000 1.138 159 F CA -0.657 57.285 58.000 -0.096 0.000 0.945 159 F CB 1.177 40.072 39.000 -0.175 0.000 1.181 159 F HN 0.281 nan 8.300 nan 0.000 0.435 160 L N 6.922 128.140 121.223 -0.007 0.000 2.307 160 L HA 0.730 5.066 4.340 -0.007 0.000 0.284 160 L C -0.976 175.878 176.870 -0.027 0.000 1.023 160 L CA -1.135 53.763 54.840 0.097 0.000 0.810 160 L CB 1.684 43.802 42.059 0.099 0.000 1.231 160 L HN 0.279 nan 8.230 nan 0.000 0.423 161 V N 1.030 120.968 119.914 0.040 0.000 2.656 161 V HA 0.499 4.615 4.120 -0.007 0.000 0.307 161 V C 0.212 176.353 176.094 0.078 0.000 1.051 161 V CA -0.542 61.724 62.300 -0.057 0.000 0.893 161 V CB 2.309 33.919 31.823 -0.354 0.000 0.999 161 V HN 0.904 nan 8.190 nan 0.000 0.426 162 T N -0.378 114.221 114.554 0.075 0.000 2.944 162 T HA 0.356 4.702 4.350 -0.007 0.000 0.284 162 T C 1.030 175.752 174.700 0.037 0.000 1.010 162 T CA -0.153 61.993 62.100 0.077 0.000 1.025 162 T CB 1.250 70.187 68.868 0.115 0.000 1.079 162 T HN 0.663 nan 8.240 nan 0.000 0.516 163 H N 1.416 120.337 119.070 -0.248 0.000 2.390 163 H HA -0.054 4.497 4.556 -0.007 0.000 0.298 163 H C 1.524 176.781 175.328 -0.118 0.000 1.106 163 H CA 2.198 58.053 56.048 -0.321 0.000 1.297 163 H CB -0.230 28.975 29.762 -0.929 0.000 1.375 163 H HN 0.574 nan 8.280 nan 0.000 0.509 164 N N -0.364 118.295 118.700 -0.069 0.000 2.461 164 N HA 0.080 4.816 4.740 -0.007 0.000 0.188 164 N C 0.527 176.044 175.510 0.013 0.000 1.134 164 N CA 0.939 53.984 53.050 -0.008 0.000 0.878 164 N CB 0.393 38.974 38.487 0.158 0.000 0.972 164 N HN 0.558 nan 8.380 nan 0.000 0.456 165 G N 0.082 108.874 108.800 -0.014 0.000 2.255 165 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.239 165 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.239 165 G C -0.765 173.949 174.900 -0.310 0.000 1.083 165 G CA -0.411 44.614 45.100 -0.124 0.000 0.826 165 G HN 0.300 nan 8.290 nan 0.000 0.493 166 Y N -0.327 119.976 120.300 0.005 0.000 2.457 166 Y HA 0.705 5.252 4.550 -0.006 0.000 0.333 166 Y C 0.526 176.417 175.900 -0.015 0.000 1.119 166 Y CA -0.076 58.035 58.100 0.018 0.000 1.143 166 Y CB 2.308 40.778 38.460 0.017 0.000 1.230 166 Y HN 0.678 nan 8.280 nan 0.000 0.469 167 A N 3.054 125.940 122.820 0.110 0.000 2.398 167 A HA 0.754 5.070 4.320 -0.007 0.000 0.301 167 A C -2.163 175.328 177.584 -0.155 0.000 1.041 167 A CA -0.559 51.416 52.037 -0.103 0.000 0.711 167 A CB 1.238 20.195 19.000 -0.071 0.000 1.240 167 A HN 0.637 nan 8.150 nan 0.000 0.420 168 L N 1.849 122.873 121.223 -0.332 0.000 2.422 168 L HA 0.939 5.275 4.340 -0.007 0.000 0.264 168 L C -1.946 174.717 176.870 -0.345 0.000 0.984 168 L CA -0.229 54.502 54.840 -0.182 0.000 0.819 168 L CB 1.957 44.056 42.059 0.067 0.000 1.330 168 L HN 0.817 nan 8.230 nan 0.000 0.410 169 W N 6.694 127.765 121.300 -0.381 0.000 2.839 169 W HA 0.694 5.352 4.660 -0.003 0.000 0.334 169 W C -1.973 174.535 176.519 -0.018 0.000 1.064 169 W CA -1.574 55.548 57.345 -0.373 0.000 1.236 169 W CB 1.608 30.857 29.460 -0.351 0.000 1.405 169 W HN 0.516 nan 8.180 nan 0.000 0.478 170 F N 2.228 122.223 119.950 0.075 0.000 2.817 170 F HA 0.508 5.033 4.527 -0.004 0.000 0.317 170 F C -0.789 175.003 175.800 -0.012 0.000 1.168 170 F CA -1.398 56.545 58.000 -0.095 0.000 0.911 170 F CB 0.522 39.488 39.000 -0.056 0.000 1.337 170 F HN 0.002 nan 8.300 nan 0.000 0.464 171 D N 1.266 121.817 120.400 0.252 0.000 2.345 171 D HA 0.163 4.799 4.640 -0.007 0.000 0.247 171 D C 0.734 177.170 176.300 0.228 0.000 1.108 171 D CA 0.006 54.095 54.000 0.149 0.000 0.894 171 D CB 1.566 42.415 40.800 0.082 0.000 1.203 171 D HN 0.738 nan 8.370 nan 0.000 0.430 172 E N 0.411 120.673 120.200 0.103 0.000 2.204 172 E HA -0.161 4.185 4.350 -0.007 0.000 0.195 172 E C 1.715 178.357 176.600 0.071 0.000 0.990 172 E CA 0.942 57.395 56.400 0.089 0.000 0.821 172 E CB 0.075 29.787 29.700 0.021 0.000 0.750 172 E HN 0.421 nan 8.360 nan 0.000 0.477 173 S N 0.878 116.608 115.700 0.050 0.000 2.474 173 S HA -0.139 4.326 4.470 -0.007 0.000 0.235 173 S C 1.593 176.203 174.600 0.017 0.000 0.997 173 S CA 0.708 58.913 58.200 0.008 0.000 0.949 173 S CB -0.129 63.078 63.200 0.012 0.000 0.766 173 S HN 0.251 nan 8.310 nan 0.000 0.517 174 E N 0.871 121.110 120.200 0.066 0.000 2.347 174 E HA 0.037 4.382 4.350 -0.007 0.000 0.196 174 E C -0.367 176.244 176.600 0.018 0.000 1.008 174 E CA 0.337 56.753 56.400 0.026 0.000 0.852 174 E CB -0.009 29.691 29.700 0.001 0.000 0.783 174 E HN 0.369 nan 8.360 nan 0.000 0.505 175 V N 2.716 122.674 119.914 0.073 0.000 2.372 175 V HA 0.035 4.150 4.120 -0.007 0.000 0.261 175 V C 0.172 176.266 176.094 0.000 0.000 1.055 175 V CA -0.283 62.056 62.300 0.065 0.000 0.930 175 V CB 0.913 32.810 31.823 0.124 0.000 1.031 175 V HN 0.039 nan 8.190 nan 0.000 0.479 176 S N 5.705 121.404 115.700 -0.001 0.000 2.560 176 S HA 0.378 4.843 4.470 -0.007 0.000 0.284 176 S C 0.187 174.783 174.600 -0.006 0.000 1.327 176 S CA -0.379 57.814 58.200 -0.012 0.000 1.055 176 S CB 0.538 63.735 63.200 -0.004 0.000 0.868 176 S HN 0.531 nan 8.310 nan 0.000 0.506 177 I N 3.115 123.677 120.570 -0.013 0.000 2.533 177 I HA 0.169 4.335 4.170 -0.007 0.000 0.284 177 I C 0.327 176.477 176.117 0.055 0.000 1.109 177 I CA -0.137 61.180 61.300 0.029 0.000 1.412 177 I CB 0.025 38.066 38.000 0.070 0.000 1.396 177 I HN 0.405 nan 8.210 nan 0.000 0.543 178 V N 3.231 123.188 119.914 0.073 0.000 3.141 178 V HA 0.868 4.984 4.120 -0.007 0.000 0.312 178 V C 0.370 176.478 176.094 0.023 0.000 1.157 178 V CA -0.770 61.553 62.300 0.038 0.000 1.041 178 V CB 1.079 32.918 31.823 0.027 0.000 1.071 178 V HN 0.722 nan 8.190 nan 0.000 0.441 179 G N -0.269 108.506 108.800 -0.043 0.000 2.611 179 G HA2 0.402 4.358 3.960 -0.007 0.000 0.273 179 G HA3 0.402 4.358 3.960 -0.007 0.000 0.273 179 G C 0.810 175.668 174.900 -0.069 0.000 1.305 179 G CA 0.138 45.160 45.100 -0.130 0.000 1.010 179 G HN 1.000 nan 8.290 nan 0.000 0.509 180 V N 0.265 120.099 119.914 -0.132 0.000 2.237 180 V HA -0.104 4.012 4.120 -0.007 0.000 0.245 180 V C 1.809 177.868 176.094 -0.058 0.000 1.046 180 V CA 1.550 63.789 62.300 -0.101 0.000 1.007 180 V CB -0.511 31.169 31.823 -0.238 0.000 0.638 180 V HN 0.485 nan 8.190 nan 0.000 0.445 181 R N 0.635 121.098 120.500 -0.062 0.000 3.235 181 R HA 0.594 4.930 4.340 -0.007 0.000 0.232 181 R C -0.370 175.905 176.300 -0.042 0.000 1.475 181 R CA 0.346 56.421 56.100 -0.042 0.000 1.405 181 R CB 0.341 30.621 30.300 -0.033 0.000 1.266 181 R HN 0.493 nan 8.270 nan 0.000 0.650 182 A N 0.123 122.915 122.820 -0.047 0.000 2.612 182 A HA 0.644 4.960 4.320 -0.007 0.000 0.293 182 A C -0.125 177.433 177.584 -0.044 0.000 1.075 182 A CA -0.479 51.536 52.037 -0.036 0.000 0.680 182 A CB 1.206 20.190 19.000 -0.027 0.000 1.279 182 A HN 0.432 nan 8.150 nan 0.000 0.411 183 A N -0.037 122.768 122.820 -0.025 0.000 2.095 183 A HA 0.554 4.870 4.320 -0.007 0.000 0.212 183 A C 1.651 179.234 177.584 -0.002 0.000 1.162 183 A CA 1.653 53.679 52.037 -0.018 0.000 0.753 183 A CB -0.728 18.270 19.000 -0.005 0.000 0.840 183 A HN 2.952 nan 8.150 nan 0.000 0.468 184 G N -1.441 107.363 108.800 0.008 0.000 2.508 184 G HA2 0.125 4.081 3.960 -0.007 0.000 0.220 184 G HA3 0.125 4.081 3.960 -0.007 0.000 0.220 184 G C 0.002 174.917 174.900 0.026 0.000 1.287 184 G CA 0.263 45.382 45.100 0.031 0.000 0.916 184 G HN 1.749 nan 8.290 nan 0.000 0.574 185 V N -2.785 117.150 119.914 0.035 0.000 3.126 185 V HA 0.872 4.988 4.120 -0.007 0.000 0.314 185 V C 0.504 176.611 176.094 0.022 0.000 1.138 185 V CA -0.424 61.886 62.300 0.015 0.000 1.034 185 V CB 1.857 33.678 31.823 -0.003 0.000 1.075 185 V HN 1.117 nan 8.190 nan 0.000 0.442 186 K N 1.123 121.522 120.400 -0.002 0.000 2.416 186 K HA 0.482 4.798 4.320 -0.007 0.000 0.283 186 K C 0.320 176.906 176.600 -0.022 0.000 1.037 186 K CA 0.562 56.848 56.287 -0.001 0.000 0.995 186 K CB 0.417 32.907 32.500 -0.017 0.000 0.938 186 K HN 1.152 nan 8.250 nan 0.000 0.475 190 L N 2.709 123.922 121.223 -0.017 0.000 2.317 190 L HA 0.547 4.883 4.340 -0.007 0.000 0.281 190 L C 0.298 177.144 176.870 -0.039 0.000 1.024 190 L CA -1.011 53.815 54.840 -0.024 0.000 0.810 190 L CB 1.322 43.405 42.059 0.039 0.000 1.240 190 L HN 0.347 nan 8.230 nan 0.000 0.427 191 K N 1.852 122.203 120.400 -0.081 0.000 2.258 191 K HA 0.072 4.388 4.320 -0.007 0.000 0.264 191 K C -0.068 176.534 176.600 0.004 0.000 1.007 191 K CA -0.244 56.007 56.287 -0.060 0.000 0.941 191 K CB 0.682 33.117 32.500 -0.108 0.000 0.966 191 K HN 0.559 nan 8.250 nan 0.000 0.480 192 E N 0.124 120.334 120.200 0.016 0.000 2.558 192 E HA 0.005 4.351 4.350 -0.007 0.000 0.255 192 E C 0.656 177.300 176.600 0.073 0.000 0.968 192 E CA 1.009 57.435 56.400 0.043 0.000 0.939 192 E CB -0.116 29.606 29.700 0.035 0.000 0.921 192 E HN 0.716 nan 8.360 nan 0.000 0.477 193 G N 3.729 112.594 108.800 0.109 0.000 2.199 193 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.254 193 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.254 193 G C 0.144 175.189 174.900 0.241 0.000 0.982 193 G CA 0.196 45.395 45.100 0.165 0.000 0.632 193 G HN 0.699 nan 8.290 nan 0.000 0.529 194 D N 0.276 120.778 120.400 0.170 0.000 2.329 194 D HA 0.624 5.260 4.640 -0.007 0.000 0.246 194 D C 0.235 176.674 176.300 0.232 0.000 1.111 194 D CA 0.180 54.256 54.000 0.126 0.000 0.941 194 D CB 0.523 41.356 40.800 0.056 0.000 1.169 194 D HN 0.654 nan 8.370 nan 0.000 0.441 195 Y N -0.900 119.489 120.300 0.149 0.000 2.641 195 Y HA 0.400 4.947 4.550 -0.006 0.000 0.333 195 Y C -0.993 174.993 175.900 0.143 0.000 1.174 195 Y CA -1.420 56.748 58.100 0.114 0.000 1.057 195 Y CB 0.416 38.919 38.460 0.072 0.000 1.322 195 Y HN 0.052 nan 8.280 nan 0.000 0.457 196 I N 3.011 123.763 120.570 0.303 0.000 2.533 196 I HA 0.026 4.192 4.170 -0.007 0.000 0.284 196 I C 1.024 177.325 176.117 0.308 0.000 1.109 196 I CA -0.129 61.318 61.300 0.245 0.000 1.412 196 I CB 0.860 38.994 38.000 0.223 0.000 1.396 196 I HN 0.829 nan 8.210 nan 0.000 0.543 197 V N 4.841 124.903 119.914 0.246 0.000 2.331 197 V HA -0.027 4.089 4.120 -0.007 0.000 0.242 197 V C 1.043 177.297 176.094 0.267 0.000 1.034 197 V CA 1.220 63.683 62.300 0.272 0.000 1.027 197 V CB 0.048 32.022 31.823 0.252 0.000 0.667 197 V HN 0.856 nan 8.190 nan 0.000 0.457 198 S N -1.574 114.319 115.700 0.323 0.000 2.550 198 S HA 0.688 5.154 4.470 -0.007 0.000 0.270 198 S C -0.608 174.234 174.600 0.404 0.000 1.145 198 S CA -0.030 58.360 58.200 0.317 0.000 0.852 198 S CB 1.808 65.161 63.200 0.255 0.000 1.119 198 S HN 0.485 nan 8.310 nan 0.000 0.465 199 G N 2.657 111.638 108.800 0.301 0.000 2.574 199 G HA2 0.578 4.534 3.960 -0.007 0.000 0.306 199 G HA3 0.578 4.534 3.960 -0.007 0.000 0.306 199 G C -1.156 173.924 174.900 0.301 0.000 1.334 199 G CA -0.397 44.895 45.100 0.320 0.000 0.954 199 G HN 0.518 nan 8.290 nan 0.000 0.500 200 Q N 1.164 121.093 119.800 0.215 0.000 2.297 200 Q HA 0.467 4.803 4.340 -0.007 0.000 0.269 200 Q C -0.335 175.568 176.000 -0.161 0.000 1.051 200 Q CA -0.767 55.007 55.803 -0.048 0.000 0.869 200 Q CB 2.847 31.401 28.738 -0.308 0.000 1.346 200 Q HN 0.457 nan 8.270 nan 0.000 0.457 201 L N 1.645 122.651 121.223 -0.363 0.000 2.334 201 L HA 0.417 4.753 4.340 -0.007 0.000 0.277 201 L C -0.102 176.674 176.870 -0.156 0.000 1.075 201 L CA -0.686 53.990 54.840 -0.273 0.000 0.804 201 L CB 0.677 42.531 42.059 -0.341 0.000 1.174 201 L HN 0.330 nan 8.230 nan 0.000 0.438 202 I N 2.232 122.757 120.570 -0.074 0.000 2.339 202 I HA 0.186 4.352 4.170 -0.007 0.000 0.290 202 I C 0.913 177.030 176.117 0.000 0.000 0.994 202 I CA -0.042 61.223 61.300 -0.057 0.000 1.191 202 I CB 1.465 39.446 38.000 -0.031 0.000 1.343 202 I HN 0.688 nan 8.210 nan 0.000 0.458 203 T N 0.409 114.951 114.554 -0.020 0.000 3.043 203 T HA 0.227 4.573 4.350 -0.007 0.000 0.272 203 T C 0.381 175.091 174.700 0.016 0.000 0.990 203 T CA -0.130 61.971 62.100 0.002 0.000 0.897 203 T CB 0.138 68.993 68.868 -0.021 0.000 1.111 203 T HN 0.613 nan 8.240 nan 0.000 0.529 204 S N -0.243 115.466 115.700 0.014 0.000 2.552 204 S HA 0.442 4.907 4.470 -0.007 0.000 0.272 204 S C -0.034 174.582 174.600 0.027 0.000 1.150 204 S CA -1.004 57.210 58.200 0.025 0.000 0.849 204 S CB 1.736 64.941 63.200 0.008 0.000 1.113 204 S HN 0.059 nan 8.310 nan 0.000 0.458 205 K N 0.553 120.982 120.400 0.048 0.000 2.362 205 K HA -0.051 4.265 4.320 -0.007 0.000 0.200 205 K C 0.821 177.432 176.600 0.018 0.000 1.046 205 K CA 1.486 57.806 56.287 0.055 0.000 0.952 205 K CB -0.205 32.337 32.500 0.070 0.000 0.753 205 K HN 0.780 nan 8.250 nan 0.000 0.466 206 D N 0.520 120.925 120.400 0.008 0.000 2.349 206 D HA -0.036 4.600 4.640 -0.007 0.000 0.214 206 D C -0.093 176.210 176.300 0.005 0.000 1.063 206 D CA 0.011 54.016 54.000 0.007 0.000 0.847 206 D CB 0.015 40.824 40.800 0.014 0.000 0.933 206 D HN 0.084 nan 8.370 nan 0.000 0.513 207 E N 0.764 120.949 120.200 -0.024 0.000 2.398 207 E HA 0.254 4.600 4.350 -0.007 0.000 0.263 207 E C 0.224 176.797 176.600 -0.046 0.000 1.046 207 E CA -0.160 56.213 56.400 -0.045 0.000 0.908 207 E CB 0.894 30.537 29.700 -0.094 0.000 0.963 207 E HN 0.251 nan 8.360 nan 0.000 0.431 208 S N 1.854 117.545 115.700 -0.014 0.000 2.718 208 S HA 0.501 4.967 4.470 -0.007 0.000 0.300 208 S C -0.128 174.427 174.600 -0.075 0.000 1.117 208 S CA -0.946 57.271 58.200 0.028 0.000 1.002 208 S CB 0.933 64.231 63.200 0.164 0.000 1.092 208 S HN 0.309 nan 8.310 nan 0.000 0.542 209 I N 2.430 122.963 120.570 -0.062 0.000 2.306 209 I HA 0.360 4.526 4.170 -0.007 0.000 0.288 209 I C -0.714 175.427 176.117 0.040 0.000 1.036 209 I CA -0.604 60.636 61.300 -0.099 0.000 1.221 209 I CB 0.526 38.327 38.000 -0.331 0.000 1.385 209 I HN 0.430 nan 8.210 nan 0.000 0.472 210 V N 7.483 127.454 119.914 0.096 0.000 2.417 210 V HA 0.588 4.704 4.120 -0.007 0.000 0.291 210 V C 0.120 176.308 176.094 0.157 0.000 1.024 210 V CA -0.654 61.687 62.300 0.068 0.000 0.861 210 V CB 2.294 34.115 31.823 -0.004 0.000 0.985 210 V HN 0.547 nan 8.190 nan 0.000 0.436 211 V N 2.116 122.083 119.914 0.089 0.000 3.040 211 V HA 1.071 5.187 4.120 -0.007 0.000 0.312 211 V C -0.281 175.835 176.094 0.036 0.000 1.115 211 V CA -0.758 61.603 62.300 0.102 0.000 0.998 211 V CB 1.916 33.783 31.823 0.073 0.000 1.042 211 V HN 1.099 nan 8.190 nan 0.000 0.433 212 A N 1.942 124.796 122.820 0.055 0.000 2.380 212 A HA 0.982 5.297 4.320 -0.007 0.000 0.315 212 A C 0.067 177.687 177.584 0.061 0.000 1.101 212 A CA -0.105 51.954 52.037 0.037 0.000 0.771 212 A CB 1.788 20.817 19.000 0.048 0.000 1.287 212 A HN 1.805 nan 8.150 nan 0.000 0.436 213 T N -1.131 113.460 114.554 0.061 0.000 2.952 213 T HA 0.370 4.716 4.350 -0.007 0.000 0.286 213 T C 1.085 175.885 174.700 0.166 0.000 1.024 213 T CA -0.078 62.092 62.100 0.117 0.000 1.029 213 T CB 1.393 70.362 68.868 0.168 0.000 1.094 213 T HN 0.781 nan 8.240 nan 0.000 0.515 214 Q N 1.628 121.533 119.800 0.174 0.000 2.197 214 Q HA -0.215 4.121 4.340 -0.007 0.000 0.207 214 Q C 1.561 177.665 176.000 0.174 0.000 0.984 214 Q CA 1.578 57.484 55.803 0.172 0.000 0.869 214 Q CB -0.416 28.424 28.738 0.169 0.000 0.906 214 Q HN 0.830 nan 8.270 nan 0.000 0.426 215 R N -0.111 120.520 120.500 0.219 0.000 2.323 215 R HA 0.094 4.430 4.340 -0.007 0.000 0.198 215 R C 0.970 177.498 176.300 0.380 0.000 0.988 215 R CA 0.552 56.815 56.100 0.271 0.000 1.041 215 R CB -0.008 30.461 30.300 0.282 0.000 0.926 215 R HN 0.592 nan 8.270 nan 0.000 0.476 216 G N 0.332 109.312 108.800 0.301 0.000 2.132 216 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.234 216 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.234 216 G C 0.076 175.138 174.900 0.271 0.000 0.989 216 G CA 0.002 45.269 45.100 0.277 0.000 0.676 216 G HN 0.496 nan 8.290 nan 0.000 0.522 217 A N -0.595 122.294 122.820 0.115 0.000 2.316 217 A HA 0.914 5.229 4.320 -0.007 0.000 0.284 217 A C 0.619 178.130 177.584 -0.121 0.000 1.115 217 A CA 0.170 52.096 52.037 -0.184 0.000 0.812 217 A CB 1.324 19.963 19.000 -0.602 0.000 1.064 217 A HN 1.890 nan 8.150 nan 0.000 0.489 218 V N -0.683 119.150 119.914 -0.135 0.000 2.864 218 V HA 0.844 4.959 4.120 -0.007 0.000 0.314 218 V C -0.635 175.377 176.094 -0.136 0.000 1.073 218 V CA -0.953 61.283 62.300 -0.106 0.000 0.956 218 V CB 1.615 33.392 31.823 -0.077 0.000 1.023 218 V HN 0.877 nan 8.190 nan 0.000 0.435 219 K N 2.056 122.394 120.400 -0.103 0.000 2.469 219 K HA 0.649 4.965 4.320 -0.007 0.000 0.254 219 K C -1.073 175.488 176.600 -0.064 0.000 0.939 219 K CA -0.842 55.390 56.287 -0.092 0.000 0.812 219 K CB 3.130 35.582 32.500 -0.080 0.000 1.301 219 K HN 0.866 nan 8.250 nan 0.000 0.433 223 L N 1.785 123.044 121.223 0.060 0.000 2.191 223 L HA -0.096 4.240 4.340 -0.007 0.000 0.212 223 L C 1.776 178.773 176.870 0.211 0.000 1.103 223 L CA 2.489 57.368 54.840 0.065 0.000 0.769 223 L CB -0.472 41.513 42.059 -0.124 0.000 0.908 223 L HN 0.924 nan 8.230 nan 0.000 0.438 224 T N -4.437 110.182 114.554 0.108 0.000 3.160 224 T HA -0.004 4.341 4.350 -0.007 0.000 0.257 224 T C 1.328 176.041 174.700 0.022 0.000 1.147 224 T CA 0.325 62.485 62.100 0.099 0.000 1.064 224 T CB -0.424 68.459 68.868 0.026 0.000 0.949 224 T HN 0.304 nan 8.240 nan 0.000 0.526 225 E N 0.523 120.678 120.200 -0.075 0.000 2.482 225 E HA 0.185 4.531 4.350 -0.007 0.000 0.196 225 E C -0.418 175.863 176.600 -0.532 0.000 1.047 225 E CA 0.285 56.470 56.400 -0.359 0.000 0.869 225 E CB -0.052 29.297 29.700 -0.586 0.000 0.836 225 E HN 0.616 nan 8.360 nan 0.000 0.520 226 F N 0.024 120.082 119.950 0.180 0.000 2.577 226 F HA 0.384 4.899 4.527 -0.020 0.000 0.318 226 F C 0.344 176.400 175.800 0.426 0.000 1.065 226 F CA -1.085 57.092 58.000 0.295 0.000 0.929 226 F CB 1.768 41.000 39.000 0.386 0.000 1.237 226 F HN -0.333 nan 8.300 nan 0.000 0.468 227 E N 2.067 122.585 120.200 0.529 0.000 2.210 227 E HA 0.281 4.627 4.350 -0.007 0.000 0.266 227 E C -1.130 175.555 176.600 0.142 0.000 0.883 227 E CA -1.004 55.572 56.400 0.294 0.000 0.761 227 E CB 1.387 31.167 29.700 0.134 0.000 1.156 227 E HN 0.651 nan 8.360 nan 0.000 0.412 228 K N 2.633 122.811 120.400 -0.370 0.000 2.412 228 K HA 0.436 4.751 4.320 -0.007 0.000 0.281 228 K C -0.603 175.813 176.600 -0.306 0.000 1.027 228 K CA -0.092 55.709 56.287 -0.809 0.000 0.989 228 K CB 1.395 32.978 32.500 -1.528 0.000 0.935 228 K HN 0.392 nan 8.250 nan 0.000 0.475 229 A N 3.011 125.741 122.820 -0.150 0.000 3.907 229 A HA 0.623 4.939 4.320 -0.007 0.000 0.166 229 A C -0.306 177.267 177.584 -0.017 0.000 0.948 229 A CA -0.053 51.956 52.037 -0.046 0.000 1.077 229 A CB 0.484 19.495 19.000 0.018 0.000 1.553 229 A HN 0.917 nan 8.150 nan 0.000 0.740 230 T N -1.622 112.920 114.554 -0.020 0.000 2.887 230 T HA 0.613 4.958 4.350 -0.007 0.000 0.292 230 T C -0.209 174.304 174.700 -0.311 0.000 1.087 230 T CA -0.725 61.309 62.100 -0.111 0.000 1.009 230 T CB 1.169 69.961 68.868 -0.126 0.000 1.203 230 T HN 0.972 nan 8.240 nan 0.000 0.518 231 R N 0.321 120.373 120.500 -0.747 0.000 2.679 231 R HA 0.568 4.903 4.340 -0.007 0.000 0.269 231 R C 0.761 176.783 176.300 -0.462 0.000 1.076 231 R CA 0.017 55.431 56.100 -1.143 0.000 1.160 231 R CB -0.206 29.201 30.300 -1.488 0.000 1.054 231 R HN 1.690 nan 8.270 nan 0.000 0.507 232 A N -0.545 122.085 122.820 -0.317 0.000 3.168 232 A HA -0.137 4.179 4.320 -0.007 0.000 0.249 232 A C -0.281 177.251 177.584 -0.087 0.000 1.280 232 A CA 1.067 53.016 52.037 -0.147 0.000 1.128 232 A CB -1.531 17.385 19.000 -0.140 0.000 1.160 232 A HN 0.718 nan 8.150 nan 0.000 0.900 233 K N -1.186 119.171 120.400 -0.071 0.000 2.419 233 K HA 0.642 4.958 4.320 -0.007 0.000 0.246 233 K C 1.092 177.689 176.600 -0.006 0.000 1.037 233 K CA -0.472 55.796 56.287 -0.032 0.000 0.982 233 K CB 0.198 32.685 32.500 -0.020 0.000 1.283 233 K HN 0.221 nan 8.250 nan 0.000 0.500 234 R N -0.266 120.232 120.500 -0.002 0.000 2.189 234 R HA 0.176 4.512 4.340 -0.007 0.000 0.203 234 R C 0.704 177.032 176.300 0.048 0.000 1.012 234 R CA 0.760 56.847 56.100 -0.021 0.000 1.015 234 R CB -0.225 30.041 30.300 -0.057 0.000 0.938 234 R HN 0.990 nan 8.270 nan 0.000 0.472 235 G N -0.194 108.664 108.800 0.096 0.000 2.681 235 G HA2 -0.196 3.760 3.960 -0.007 0.000 0.220 235 G HA3 -0.196 3.760 3.960 -0.007 0.000 0.220 235 G C -0.534 174.516 174.900 0.250 0.000 1.353 235 G CA -0.455 44.741 45.100 0.160 0.000 0.872 235 G HN 0.506 nan 8.290 nan 0.000 0.557 236 V N -2.582 117.491 119.914 0.265 0.000 3.074 236 V HA 0.921 5.037 4.120 -0.007 0.000 0.314 236 V C 0.990 177.129 176.094 0.076 0.000 1.117 236 V CA -0.165 62.264 62.300 0.215 0.000 1.014 236 V CB 1.260 33.177 31.823 0.155 0.000 1.057 236 V HN 2.371 nan 8.190 nan 0.000 0.438 237 V N 1.262 121.105 119.914 -0.118 0.000 2.775 237 V HA 0.556 4.672 4.120 -0.007 0.000 0.299 237 V C 0.663 176.684 176.094 -0.121 0.000 1.062 237 V CA 0.488 62.558 62.300 -0.382 0.000 1.063 237 V CB 0.933 32.575 31.823 -0.302 0.000 0.994 237 V HN 1.290 nan 8.190 nan 0.000 0.483 238 I N 0.925 121.415 120.570 -0.134 0.000 4.102 238 I HA 0.540 4.705 4.170 -0.007 0.000 0.325 238 I C -0.265 175.806 176.117 -0.077 0.000 1.471 238 I CA -0.098 61.188 61.300 -0.024 0.000 1.133 238 I CB 0.076 38.122 38.000 0.077 0.000 1.184 238 I HN 0.480 nan 8.210 nan 0.000 0.451 239 L N 0.795 121.949 121.223 -0.116 0.000 2.341 239 L HA 0.575 4.911 4.340 -0.007 0.000 0.254 239 L C -0.465 176.315 176.870 -0.150 0.000 1.040 239 L CA -0.891 53.863 54.840 -0.143 0.000 0.837 239 L CB 2.447 44.431 42.059 -0.125 0.000 1.425 239 L HN 0.052 nan 8.230 nan 0.000 0.414 240 R N 1.399 121.738 120.500 -0.268 0.000 2.247 240 R HA 0.245 4.581 4.340 -0.007 0.000 0.329 240 R C -0.615 175.589 176.300 -0.160 0.000 1.014 240 R CA -0.586 55.248 56.100 -0.444 0.000 0.907 240 R CB 0.983 30.794 30.300 -0.816 0.000 1.146 240 R HN 0.495 nan 8.270 nan 0.000 0.499 241 E N 4.015 124.202 120.200 -0.022 0.000 2.558 241 E HA -0.018 4.327 4.350 -0.007 0.000 0.255 241 E C -0.962 175.648 176.600 0.017 0.000 0.968 241 E CA 0.383 56.799 56.400 0.026 0.000 0.939 241 E CB 0.448 30.193 29.700 0.075 0.000 0.921 241 E HN 0.482 nan 8.360 nan 0.000 0.477 242 L N 4.532 125.765 121.223 0.017 0.000 2.334 242 L HA 0.355 4.690 4.340 -0.007 0.000 0.272 242 L C 1.137 178.016 176.870 0.014 0.000 1.020 242 L CA -0.905 53.943 54.840 0.012 0.000 0.812 242 L CB 1.248 43.311 42.059 0.007 0.000 1.264 242 L HN 0.499 nan 8.230 nan 0.000 0.439 243 K N 2.020 122.430 120.400 0.016 0.000 2.103 243 K HA 0.092 4.408 4.320 -0.007 0.000 0.204 243 K C 0.340 176.946 176.600 0.010 0.000 1.052 243 K CA 1.049 57.347 56.287 0.018 0.000 0.945 243 K CB 0.155 32.667 32.500 0.020 0.000 0.722 243 K HN 0.668 nan 8.250 nan 0.000 0.443 244 A N 0.706 123.527 122.820 0.002 0.000 2.317 244 A HA 0.523 4.839 4.320 -0.007 0.000 0.327 244 A C -0.620 176.949 177.584 -0.025 0.000 1.178 244 A CA -0.303 51.730 52.037 -0.006 0.000 0.817 244 A CB 0.495 19.492 19.000 -0.005 0.000 1.189 244 A HN 0.428 nan 8.150 nan 0.000 0.489 245 N N 0.630 119.312 118.700 -0.030 0.000 2.696 245 N HA -0.098 4.638 4.740 -0.007 0.000 0.256 245 N C -2.442 173.003 175.510 -0.110 0.000 1.031 245 N CA 0.817 53.832 53.050 -0.058 0.000 0.730 245 N CB -0.855 37.593 38.487 -0.065 0.000 0.894 245 N HN 0.508 nan 8.380 nan 0.000 0.544 246 P HA 0.040 nan 4.420 nan 0.000 0.268 246 P C -0.134 177.102 177.300 -0.107 0.000 1.205 246 P CA 0.245 63.303 63.100 -0.068 0.000 0.771 246 P CB 0.349 32.039 31.700 -0.016 0.000 0.858 247 H N 1.856 120.908 119.070 -0.031 0.000 2.897 247 H HA 0.192 4.745 4.556 -0.004 0.000 0.347 247 H C 0.846 176.116 175.328 -0.097 0.000 1.068 247 H CA 0.702 56.723 56.048 -0.046 0.000 1.426 247 H CB 0.365 30.085 29.762 -0.071 0.000 1.410 247 H HN 0.150 nan 8.280 nan 0.000 0.597 248 R N 2.192 122.693 120.500 0.001 0.000 2.744 248 R HA 0.311 4.647 4.340 -0.007 0.000 0.279 248 R C -0.675 175.590 176.300 -0.058 0.000 0.977 248 R CA -1.012 54.962 56.100 -0.209 0.000 0.906 248 R CB 2.053 32.029 30.300 -0.539 0.000 1.197 248 R HN 0.524 nan 8.270 nan 0.000 0.463 249 I N 2.518 123.057 120.570 -0.051 0.000 2.533 249 I HA -0.037 4.129 4.170 -0.007 0.000 0.284 249 I C 1.616 177.866 176.117 0.220 0.000 1.109 249 I CA 0.612 61.965 61.300 0.088 0.000 1.412 249 I CB 0.941 38.989 38.000 0.081 0.000 1.396 249 I HN 0.697 nan 8.210 nan 0.000 0.543 250 S N 3.859 119.676 115.700 0.196 0.000 2.517 250 S HA 0.351 4.817 4.470 -0.007 0.000 0.214 250 S C 0.684 175.405 174.600 0.201 0.000 0.991 250 S CA 0.086 58.417 58.200 0.218 0.000 0.906 250 S CB 0.676 63.988 63.200 0.188 0.000 0.789 250 S HN 0.822 nan 8.310 nan 0.000 0.513 251 G N 0.561 109.477 108.800 0.192 0.000 2.579 251 G HA2 0.507 4.463 3.960 -0.007 0.000 0.292 251 G HA3 0.507 4.463 3.960 -0.007 0.000 0.292 251 G C -2.225 172.827 174.900 0.253 0.000 1.484 251 G CA -0.731 44.489 45.100 0.200 0.000 0.813 251 G HN 0.395 nan 8.290 nan 0.000 0.515 252 F N 1.464 121.454 119.950 0.067 0.000 2.630 252 F HA 0.686 5.204 4.527 -0.014 0.000 0.325 252 F C -0.957 174.854 175.800 0.018 0.000 1.184 252 F CA -1.347 56.672 58.000 0.031 0.000 1.011 252 F CB 1.583 40.613 39.000 0.050 0.000 1.268 252 F HN 0.893 nan 8.300 nan 0.000 0.480 253 V N 3.227 122.921 119.914 -0.367 0.000 2.914 253 V HA 0.850 4.966 4.120 -0.007 0.000 0.314 253 V C -1.326 174.460 176.094 -0.513 0.000 1.084 253 V CA -1.056 60.902 62.300 -0.571 0.000 0.963 253 V CB 1.376 33.069 31.823 -0.216 0.000 1.025 253 V HN 0.613 nan 8.190 nan 0.000 0.432 254 V N 2.614 122.233 119.914 -0.492 0.000 2.465 254 V HA 0.840 4.956 4.120 -0.007 0.000 0.279 254 V C 0.622 176.614 176.094 -0.171 0.000 1.045 254 V CA 0.631 62.765 62.300 -0.277 0.000 0.938 254 V CB 0.874 32.525 31.823 -0.287 0.000 0.986 254 V HN 1.461 nan 8.190 nan 0.000 0.467 255 A N 4.951 127.702 122.820 -0.114 0.000 2.498 255 A HA 0.791 5.107 4.320 -0.007 0.000 0.298 255 A C -0.828 176.729 177.584 -0.046 0.000 1.075 255 A CA -0.812 51.180 52.037 -0.074 0.000 0.714 255 A CB 1.764 20.724 19.000 -0.066 0.000 1.299 255 A HN 0.688 nan 8.150 nan 0.000 0.407 256 Q N 0.162 119.942 119.800 -0.032 0.000 2.204 256 Q HA 0.266 4.601 4.340 -0.007 0.000 0.254 256 Q C -0.670 175.318 176.000 -0.019 0.000 0.981 256 Q CA -0.881 54.915 55.803 -0.012 0.000 0.897 256 Q CB 1.318 30.051 28.738 -0.008 0.000 1.273 256 Q HN 0.705 nan 8.270 nan 0.000 0.464 257 D N 0.572 120.966 120.400 -0.010 0.000 2.310 257 D HA -0.097 4.539 4.640 -0.007 0.000 0.212 257 D C 1.594 177.877 176.300 -0.029 0.000 0.965 257 D CA 1.116 55.097 54.000 -0.032 0.000 0.879 257 D CB 0.170 40.960 40.800 -0.016 0.000 0.921 257 D HN 0.520 nan 8.370 nan 0.000 0.510 258 S N -0.396 115.296 115.700 -0.014 0.000 2.562 258 S HA -0.010 4.455 4.470 -0.007 0.000 0.221 258 S C 0.608 175.206 174.600 -0.004 0.000 0.975 258 S CA -0.296 57.900 58.200 -0.008 0.000 0.918 258 S CB 0.254 63.455 63.200 0.000 0.000 0.772 258 S HN -0.050 nan 8.310 nan 0.000 0.531 259 D N 2.431 122.825 120.400 -0.009 0.000 2.357 259 D HA 0.333 4.969 4.640 -0.007 0.000 0.242 259 D C -0.344 175.956 176.300 -0.000 0.000 1.153 259 D CA 0.531 54.532 54.000 0.002 0.000 0.918 259 D CB 1.053 41.848 40.800 -0.008 0.000 1.181 259 D HN 0.084 nan 8.370 nan 0.000 0.435 260 T N 1.718 116.295 114.554 0.038 0.000 2.797 260 T HA 0.394 4.740 4.350 -0.007 0.000 0.279 260 T C 0.157 174.895 174.700 0.063 0.000 0.991 260 T CA -0.693 61.423 62.100 0.027 0.000 0.979 260 T CB 0.900 69.808 68.868 0.067 0.000 0.943 260 T HN 0.092 nan 8.240 nan 0.000 0.444 261 I N 3.170 123.709 120.570 -0.052 0.000 2.385 261 I HA 0.358 4.524 4.170 -0.007 0.000 0.294 261 I C -0.465 175.520 176.117 -0.220 0.000 0.988 261 I CA -0.884 60.369 61.300 -0.078 0.000 1.265 261 I CB 0.627 38.565 38.000 -0.104 0.000 1.388 261 I HN 0.678 nan 8.210 nan 0.000 0.480 262 Y N 5.527 125.472 120.300 -0.591 0.000 2.341 262 Y HA 0.487 5.031 4.550 -0.009 0.000 0.338 262 Y C -0.458 174.986 175.900 -0.759 0.000 0.965 262 Y CA -1.011 56.584 58.100 -0.842 0.000 1.108 262 Y CB 1.935 39.398 38.460 -1.661 0.000 1.180 262 Y HN 0.284 nan 8.280 nan 0.000 0.458 263 L N 3.936 124.935 121.223 -0.374 0.000 2.294 263 L HA 0.376 4.712 4.340 -0.007 0.000 0.283 263 L C -0.378 176.417 176.870 -0.126 0.000 1.015 263 L CA -0.393 54.339 54.840 -0.180 0.000 0.831 263 L CB 1.620 43.636 42.059 -0.072 0.000 1.217 263 L HN 0.572 nan 8.230 nan 0.000 0.420 264 Q N 1.841 121.641 119.800 -0.000 0.000 2.271 264 Q HA 0.591 4.926 4.340 -0.007 0.000 0.258 264 Q C -0.238 175.861 176.000 0.165 0.000 0.936 264 Q CA -0.539 55.341 55.803 0.128 0.000 0.909 264 Q CB 1.551 30.487 28.738 0.330 0.000 1.253 264 Q HN 0.724 nan 8.270 nan 0.000 0.440 265 T N -0.642 114.023 114.554 0.185 0.000 2.936 265 T HA 0.183 4.529 4.350 -0.007 0.000 0.282 265 T C 0.974 175.770 174.700 0.160 0.000 1.003 265 T CA -0.263 61.949 62.100 0.187 0.000 1.005 265 T CB 1.136 70.139 68.868 0.225 0.000 1.097 265 T HN 0.793 nan 8.240 nan 0.000 0.532 266 E N 0.193 120.473 120.200 0.134 0.000 2.409 266 E HA -0.103 4.243 4.350 -0.007 0.000 0.198 266 E C 1.132 177.792 176.600 0.100 0.000 1.024 266 E CA 0.708 57.173 56.400 0.109 0.000 0.861 266 E CB -0.177 29.578 29.700 0.091 0.000 0.788 266 E HN 0.645 nan 8.360 nan 0.000 0.521 267 K N 0.551 121.020 120.400 0.115 0.000 2.446 267 K HA 0.159 4.475 4.320 -0.007 0.000 0.203 267 K C -0.051 176.633 176.600 0.140 0.000 1.027 267 K CA 0.306 56.658 56.287 0.108 0.000 1.166 267 K CB 0.495 33.048 32.500 0.088 0.000 0.869 267 K HN -0.007 nan 8.250 nan 0.000 0.504 268 S N 0.494 116.286 115.700 0.153 0.000 3.380 268 S HA -0.221 4.245 4.470 -0.007 0.000 0.300 268 S C 0.004 174.721 174.600 0.195 0.000 1.255 268 S CA 0.589 58.883 58.200 0.157 0.000 0.963 268 S CB -1.777 61.495 63.200 0.120 0.000 1.106 268 S HN 0.523 nan 8.310 nan 0.000 0.629 269 F N 2.085 122.073 119.950 0.064 0.000 2.443 269 F HA 0.583 5.106 4.527 -0.007 0.000 0.353 269 F C 0.196 176.031 175.800 0.059 0.000 1.101 269 F CA -0.519 57.512 58.000 0.051 0.000 1.226 269 F CB 0.434 39.454 39.000 0.032 0.000 1.140 269 F HN 0.132 nan 8.300 nan 0.000 0.557 270 I N 5.135 125.277 120.570 -0.714 0.000 2.410 270 I HA 0.240 4.405 4.170 -0.007 0.000 0.286 270 I C -0.888 174.664 176.117 -0.941 0.000 1.009 270 I CA -0.808 60.151 61.300 -0.569 0.000 1.111 270 I CB 1.779 39.657 38.000 -0.203 0.000 1.262 270 I HN 0.507 nan 8.210 nan 0.000 0.443 271 E N 4.592 124.388 120.200 -0.673 0.000 2.214 271 E HA 0.581 4.927 4.350 -0.007 0.000 0.274 271 E C -0.692 175.647 176.600 -0.435 0.000 0.977 271 E CA -0.384 55.743 56.400 -0.455 0.000 0.827 271 E CB 1.421 31.057 29.700 -0.108 0.000 1.130 271 E HN 0.619 nan 8.360 nan 0.000 0.394 272 T N 1.387 115.683 114.554 -0.430 0.000 2.908 272 T HA 0.723 5.069 4.350 -0.007 0.000 0.290 272 T C -0.361 174.151 174.700 -0.313 0.000 1.034 272 T CA -0.878 60.898 62.100 -0.539 0.000 1.010 272 T CB 0.788 69.190 68.868 -0.777 0.000 1.068 272 T HN 0.491 nan 8.240 nan 0.000 0.481 273 I N 1.091 121.494 120.570 -0.277 0.000 2.649 273 I HA 0.511 4.676 4.170 -0.007 0.000 0.289 273 I C -1.173 174.858 176.117 -0.144 0.000 1.222 273 I CA -1.007 60.190 61.300 -0.172 0.000 1.046 273 I CB 2.094 40.017 38.000 -0.130 0.000 1.272 273 I HN 0.741 nan 8.210 nan 0.000 0.425 274 K N 5.120 125.452 120.400 -0.113 0.000 2.350 274 K HA 0.209 4.525 4.320 -0.007 0.000 0.279 274 K C 0.246 176.790 176.600 -0.094 0.000 1.027 274 K CA 0.065 56.300 56.287 -0.086 0.000 0.969 274 K CB 1.399 33.859 32.500 -0.068 0.000 0.954 274 K HN 0.494 nan 8.250 nan 0.000 0.474 275 V N 3.905 123.766 119.914 -0.088 0.000 2.515 275 V HA -0.141 3.974 4.120 -0.007 0.000 0.250 275 V C 1.960 177.963 176.094 -0.152 0.000 1.058 275 V CA 2.304 64.535 62.300 -0.115 0.000 1.064 275 V CB -0.780 30.986 31.823 -0.095 0.000 0.675 275 V HN 1.018 nan 8.190 nan 0.000 0.461 276 G N -0.467 108.264 108.800 -0.115 0.000 2.470 276 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.220 276 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.220 276 G C 1.075 175.904 174.900 -0.119 0.000 1.121 276 G CA 0.828 45.859 45.100 -0.114 0.000 0.766 276 G HN 0.515 nan 8.290 nan 0.000 0.553 277 D N 0.123 120.458 120.400 -0.109 0.000 2.355 277 D HA 0.096 4.732 4.640 -0.007 0.000 0.218 277 D C 0.984 177.213 176.300 -0.119 0.000 1.004 277 D CA 0.031 53.973 54.000 -0.097 0.000 0.880 277 D CB 0.334 41.087 40.800 -0.078 0.000 0.911 277 D HN 0.308 nan 8.370 nan 0.000 0.528 278 I N 1.255 121.726 120.570 -0.165 0.000 2.428 278 I HA 0.157 4.322 4.170 -0.007 0.000 0.289 278 I C 0.916 176.879 176.117 -0.256 0.000 1.019 278 I CA -0.599 60.589 61.300 -0.188 0.000 1.351 278 I CB 1.121 39.002 38.000 -0.199 0.000 1.412 278 I HN -0.405 nan 8.210 nan 0.000 0.513 279 R N 4.135 124.522 120.500 -0.188 0.000 2.539 279 R HA 0.319 4.655 4.340 -0.007 0.000 0.275 279 R C -0.787 175.382 176.300 -0.218 0.000 1.077 279 R CA -0.573 55.428 56.100 -0.165 0.000 1.097 279 R CB 0.585 30.848 30.300 -0.061 0.000 1.018 279 R HN 0.306 nan 8.270 nan 0.000 0.483 280 F N 0.854 120.786 119.950 -0.030 0.000 2.518 280 F HA 0.007 4.534 4.527 -0.000 0.000 0.359 280 F C 1.165 176.942 175.800 -0.039 0.000 1.118 280 F CA 0.702 58.683 58.000 -0.031 0.000 1.287 280 F CB 0.656 39.641 39.000 -0.025 0.000 1.132 280 F HN 0.496 nan 8.300 nan 0.000 0.587 281 S N 0.484 116.281 115.700 0.160 0.000 2.732 281 S HA 0.642 5.108 4.470 -0.007 0.000 0.293 281 S C -1.199 173.424 174.600 0.038 0.000 1.159 281 S CA -1.141 57.096 58.200 0.062 0.000 0.847 281 S CB 1.940 65.136 63.200 -0.006 0.000 1.169 281 S HN 0.495 nan 8.310 nan 0.000 0.501 282 D N -0.189 120.207 120.400 -0.005 0.000 2.506 282 D HA 0.403 5.039 4.640 -0.007 0.000 0.272 282 D C 0.966 177.238 176.300 -0.047 0.000 1.214 282 D CA -0.844 53.135 54.000 -0.035 0.000 1.067 282 D CB 0.418 41.203 40.800 -0.025 0.000 1.117 282 D HN 0.544 nan 8.370 nan 0.000 0.578 283 R N -1.639 118.819 120.500 -0.071 0.000 2.075 283 R HA -0.093 4.243 4.340 -0.007 0.000 0.226 283 R C 0.422 176.730 176.300 0.014 0.000 1.114 283 R CA 0.630 56.697 56.100 -0.055 0.000 0.972 283 R CB -0.414 29.816 30.300 -0.116 0.000 0.869 283 R HN 0.455 nan 8.270 nan 0.000 0.437 284 Y N 2.457 122.700 120.300 -0.095 0.000 2.667 284 Y HA 0.134 4.678 4.550 -0.009 0.000 0.340 284 Y C -0.679 175.176 175.900 -0.074 0.000 1.303 284 Y CA -0.699 57.351 58.100 -0.083 0.000 1.769 284 Y CB -0.287 38.134 38.460 -0.066 0.000 1.804 284 Y HN 0.016 nan 8.280 nan 0.000 0.451 285 S N 0.985 116.534 115.700 -0.250 0.000 2.611 285 S HA 0.332 4.798 4.470 -0.007 0.000 0.270 285 S C -0.782 173.662 174.600 -0.261 0.000 1.131 285 S CA -1.114 56.931 58.200 -0.258 0.000 0.826 285 S CB 1.023 64.128 63.200 -0.158 0.000 1.095 285 S HN 0.325 nan 8.310 nan 0.000 0.461 286 N N 0.547 119.066 118.700 -0.302 0.000 2.282 286 N HA 0.393 5.129 4.740 -0.007 0.000 0.240 286 N C 0.976 176.189 175.510 -0.495 0.000 1.182 286 N CA 0.716 53.491 53.050 -0.458 0.000 0.874 286 N CB 0.635 38.795 38.487 -0.545 0.000 1.126 286 N HN 1.267 nan 8.380 nan 0.000 0.516 287 G N 1.347 109.953 108.800 -0.323 0.000 2.552 287 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.265 287 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.265 287 G C -0.398 174.314 174.900 -0.313 0.000 1.234 287 G CA 0.169 45.101 45.100 -0.280 0.000 0.944 287 G HN 0.603 nan 8.290 nan 0.000 0.568 288 S N -1.194 114.334 115.700 -0.286 0.000 2.549 288 S HA 0.720 5.186 4.470 -0.007 0.000 0.280 288 S C -0.616 173.854 174.600 -0.217 0.000 1.109 288 S CA -0.761 57.295 58.200 -0.240 0.000 0.905 288 S CB 1.917 65.060 63.200 -0.095 0.000 1.081 288 S HN 1.018 nan 8.310 nan 0.000 0.477 289 F N 1.826 121.769 119.950 -0.011 0.000 2.495 289 F HA 0.314 4.839 4.527 -0.004 0.000 0.365 289 F C 1.587 177.387 175.800 0.001 0.000 1.090 289 F CA -0.251 57.754 58.000 0.009 0.000 1.235 289 F CB 1.197 40.210 39.000 0.022 0.000 1.119 289 F HN 0.591 nan 8.300 nan 0.000 0.562 290 V N 1.555 121.595 119.914 0.210 0.000 3.605 290 V HA 0.413 4.529 4.120 -0.007 0.000 0.284 290 V C -0.328 175.852 176.094 0.142 0.000 1.386 290 V CA 0.075 62.450 62.300 0.125 0.000 1.053 290 V CB -0.480 31.378 31.823 0.058 0.000 0.857 290 V HN 0.556 nan 8.190 nan 0.000 0.436 291 L N -2.538 118.788 121.223 0.172 0.000 2.491 291 L HA 0.883 5.218 4.340 -0.007 0.000 0.254 291 L C -1.313 175.574 176.870 0.028 0.000 1.048 291 L CA -0.805 54.099 54.840 0.107 0.000 0.855 291 L CB 1.387 43.557 42.059 0.186 0.000 1.466 291 L HN -0.026 nan 8.230 nan 0.000 0.409 292 D N -0.160 120.191 120.400 -0.081 0.000 2.373 292 D HA 0.264 4.899 4.640 -0.007 0.000 0.227 292 D C 0.724 176.958 176.300 -0.110 0.000 1.091 292 D CA -0.048 53.866 54.000 -0.144 0.000 0.840 292 D CB 1.456 42.156 40.800 -0.167 0.000 1.060 292 D HN 0.807 nan 8.370 nan 0.000 0.502 293 E N 2.485 122.639 120.200 -0.076 0.000 2.274 293 E HA -0.167 4.179 4.350 -0.007 0.000 0.194 293 E C 1.203 177.776 176.600 -0.045 0.000 0.996 293 E CA 0.580 56.966 56.400 -0.023 0.000 0.840 293 E CB 0.111 29.822 29.700 0.019 0.000 0.772 293 E HN 0.618 nan 8.360 nan 0.000 0.491 294 E N 1.197 121.350 120.200 -0.078 0.000 2.028 294 E HA -0.213 4.133 4.350 -0.007 0.000 0.190 294 E C 2.166 178.720 176.600 -0.077 0.000 0.984 294 E CA 0.965 57.324 56.400 -0.069 0.000 0.800 294 E CB 0.054 29.707 29.700 -0.078 0.000 0.758 294 E HN 0.343 nan 8.360 nan 0.000 0.448 295 E N 0.249 120.383 120.200 -0.109 0.000 2.047 295 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 295 E C 0.939 177.445 176.600 -0.158 0.000 0.987 295 E CA 1.320 57.641 56.400 -0.132 0.000 0.799 295 E CB 0.026 29.627 29.700 -0.166 0.000 0.752 295 E HN 0.211 nan 8.360 nan 0.000 0.449 296 N N -0.869 117.710 118.700 -0.202 0.000 2.184 296 N HA 0.216 4.952 4.740 -0.007 0.000 0.206 296 N C -0.367 175.111 175.510 -0.053 0.000 1.151 296 N CA 0.310 53.201 53.050 -0.265 0.000 0.878 296 N CB 1.716 39.758 38.487 -0.742 0.000 1.014 296 N HN 0.242 nan 8.380 nan 0.000 0.512 297 G N 1.001 109.791 108.800 -0.017 0.000 2.662 297 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.686 297 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.686 297 G C -0.962 173.982 174.900 0.074 0.000 1.271 297 G CA -1.057 44.068 45.100 0.043 0.000 0.816 297 G HN 0.150 nan 8.290 nan 0.000 0.608 298 R N -0.871 119.679 120.500 0.083 0.000 2.594 298 R HA 0.479 4.815 4.340 -0.007 0.000 0.272 298 R C 0.740 177.121 176.300 0.134 0.000 1.074 298 R CA -0.458 55.707 56.100 0.108 0.000 1.105 298 R CB 0.829 31.191 30.300 0.103 0.000 1.008 298 R HN 0.512 nan 8.270 nan 0.000 0.472 299 V N 4.465 124.469 119.914 0.148 0.000 2.572 299 V HA -0.005 4.111 4.120 -0.007 0.000 0.291 299 V C 1.030 177.219 176.094 0.158 0.000 1.039 299 V CA 0.356 62.748 62.300 0.153 0.000 1.055 299 V CB 0.783 32.693 31.823 0.145 0.000 0.969 299 V HN 0.702 nan 8.190 nan 0.000 0.482 300 I N 2.477 123.143 120.570 0.161 0.000 4.323 300 I HA 0.205 4.371 4.170 -0.007 0.000 0.328 300 I C 0.792 177.016 176.117 0.179 0.000 1.310 300 I CA 0.800 62.197 61.300 0.163 0.000 1.186 300 I CB 0.717 38.802 38.000 0.142 0.000 1.130 300 I HN 0.654 nan 8.210 nan 0.000 0.411 301 S N 0.498 116.321 115.700 0.205 0.000 2.536 301 S HA 0.742 5.208 4.470 -0.007 0.000 0.271 301 S C -1.172 173.587 174.600 0.266 0.000 1.134 301 S CA -0.319 58.039 58.200 0.263 0.000 0.897 301 S CB 2.141 65.544 63.200 0.340 0.000 1.094 301 S HN -0.149 nan 8.310 nan 0.000 0.473 302 V N 4.549 124.629 119.914 0.277 0.000 2.760 302 V HA 0.806 4.922 4.120 -0.007 0.000 0.309 302 V C -0.975 175.307 176.094 0.312 0.000 1.077 302 V CA -0.553 61.845 62.300 0.163 0.000 0.910 302 V CB 1.515 33.396 31.823 0.096 0.000 1.008 302 V HN 0.979 nan 8.190 nan 0.000 0.424 303 W N 3.705 125.037 121.300 0.054 0.000 3.042 303 W HA 0.829 5.485 4.660 -0.007 0.000 0.342 303 W C -1.174 175.359 176.519 0.024 0.000 1.240 303 W CA -1.219 56.124 57.345 -0.004 0.000 1.166 303 W CB 1.348 30.771 29.460 -0.061 0.000 1.469 303 W HN 0.587 nan 8.180 nan 0.000 0.579 304 K N 0.560 121.075 120.400 0.190 0.000 2.340 304 K HA 0.854 5.170 4.320 -0.007 0.000 0.244 304 K C -1.816 174.862 176.600 0.129 0.000 0.973 304 K CA -0.951 55.395 56.287 0.098 0.000 0.828 304 K CB 2.417 34.940 32.500 0.038 0.000 1.226 304 K HN 0.481 nan 8.250 nan 0.000 0.437 305 V N 1.807 121.785 119.914 0.108 0.000 2.588 305 V HA 0.233 4.349 4.120 -0.007 0.000 0.304 305 V C -0.501 175.638 176.094 0.075 0.000 1.042 305 V CA -0.922 61.426 62.300 0.079 0.000 0.877 305 V CB 1.627 33.494 31.823 0.073 0.000 0.996 305 V HN 0.857 nan 8.190 nan 0.000 0.425 306 E N 2.140 122.366 120.200 0.044 0.000 2.374 306 E HA 0.389 4.735 4.350 -0.007 0.000 0.260 306 E C 1.136 177.758 176.600 0.037 0.000 1.101 306 E CA 0.172 56.590 56.400 0.030 0.000 0.907 306 E CB 1.098 30.807 29.700 0.014 0.000 1.014 306 E HN 0.777 nan 8.360 nan 0.000 0.427 307 A N 2.176 125.012 122.820 0.026 0.000 1.933 307 A HA -0.193 4.122 4.320 -0.007 0.000 0.218 307 A C 1.100 178.700 177.584 0.028 0.000 1.175 307 A CA 1.222 53.275 52.037 0.027 0.000 0.628 307 A CB -0.188 18.822 19.000 0.016 0.000 0.814 307 A HN 0.661 nan 8.150 nan 0.000 0.444 308 E N 1.242 121.456 120.200 0.023 0.000 2.001 308 E HA 0.219 4.565 4.350 -0.007 0.000 0.279 308 E C -0.893 175.722 176.600 0.024 0.000 1.045 308 E CA -0.593 55.821 56.400 0.023 0.000 0.833 308 E CB 0.343 30.054 29.700 0.017 0.000 1.077 308 E HN 0.593 nan 8.360 nan 0.000 0.397 309 D N 3.354 123.774 120.400 0.032 0.000 2.433 309 D HA 0.013 4.648 4.640 -0.007 0.000 0.255 309 D C 0.687 176.999 176.300 0.020 0.000 1.226 309 D CA -0.228 53.790 54.000 0.030 0.000 1.015 309 D CB 0.776 41.602 40.800 0.044 0.000 1.091 309 D HN 0.223 nan 8.370 nan 0.000 0.527 310 K N -1.125 119.278 120.400 0.005 0.000 2.097 310 K HA -0.078 4.238 4.320 -0.007 0.000 0.205 310 K C 2.028 178.638 176.600 0.016 0.000 1.050 310 K CA 1.443 57.726 56.287 -0.007 0.000 0.938 310 K CB -0.252 32.223 32.500 -0.042 0.000 0.718 310 K HN 0.445 nan 8.250 nan 0.000 0.442 311 T N 1.013 115.591 114.554 0.041 0.000 2.708 311 T HA -0.196 4.149 4.350 -0.007 0.000 0.266 311 T C 1.779 176.539 174.700 0.099 0.000 1.037 311 T CA 1.521 63.684 62.100 0.105 0.000 1.146 311 T CB -0.115 68.833 68.868 0.132 0.000 0.865 311 T HN 0.389 nan 8.240 nan 0.000 0.435 312 E N 0.838 121.080 120.200 0.069 0.000 2.106 312 E HA -0.114 4.232 4.350 -0.007 0.000 0.192 312 E C 2.156 178.778 176.600 0.037 0.000 0.984 312 E CA 0.869 57.302 56.400 0.055 0.000 0.806 312 E CB 0.043 29.769 29.700 0.043 0.000 0.750 312 E HN 0.362 nan 8.360 nan 0.000 0.458 313 K N 0.290 120.705 120.400 0.025 0.000 2.097 313 K HA -0.174 4.142 4.320 -0.007 0.000 0.206 313 K C 2.266 178.868 176.600 0.003 0.000 1.049 313 K CA 1.049 57.343 56.287 0.012 0.000 0.933 313 K CB -0.196 32.306 32.500 0.004 0.000 0.717 313 K HN 0.159 nan 8.250 nan 0.000 0.442 314 L N 1.140 122.364 121.223 0.001 0.000 2.017 314 L HA -0.116 4.220 4.340 -0.007 0.000 0.208 314 L C 2.232 179.071 176.870 -0.052 0.000 1.073 314 L CA 1.867 56.681 54.840 -0.044 0.000 0.745 314 L CB -0.742 41.283 42.059 -0.056 0.000 0.894 314 L HN 0.103 nan 8.230 nan 0.000 0.432 315 A N -0.273 122.559 122.820 0.021 0.000 1.917 315 A HA -0.187 4.129 4.320 -0.007 0.000 0.219 315 A C 2.462 180.060 177.584 0.023 0.000 1.182 315 A CA 2.191 54.267 52.037 0.064 0.000 0.633 315 A CB -1.297 17.770 19.000 0.112 0.000 0.819 315 A HN 0.626 nan 8.150 nan 0.000 0.448 316 A N -0.368 122.456 122.820 0.007 0.000 1.902 316 A HA 0.190 4.506 4.320 -0.007 0.000 0.217 316 A C 2.478 180.061 177.584 -0.001 0.000 1.181 316 A CA 2.020 54.044 52.037 -0.021 0.000 0.623 316 A CB -0.952 18.037 19.000 -0.018 0.000 0.818 316 A HN 1.113 nan 8.150 nan 0.000 0.443 317 A N -0.584 122.248 122.820 0.020 0.000 2.015 317 A HA 0.084 4.400 4.320 -0.007 0.000 0.219 317 A C 2.102 179.734 177.584 0.080 0.000 1.163 317 A CA 1.258 53.324 52.037 0.048 0.000 0.646 317 A CB -0.459 18.545 19.000 0.007 0.000 0.806 317 A HN 0.468 nan 8.150 nan 0.000 0.448 318 L N -0.703 120.559 121.223 0.065 0.000 2.131 318 L HA -0.117 4.219 4.340 -0.007 0.000 0.206 318 L C 2.573 179.571 176.870 0.214 0.000 1.087 318 L CA 0.983 55.926 54.840 0.173 0.000 0.767 318 L CB -0.491 41.578 42.059 0.017 0.000 0.917 318 L HN 0.412 nan 8.230 nan 0.000 0.441 319 E N -0.483 119.782 120.200 0.110 0.000 2.038 319 E HA -0.249 4.097 4.350 -0.007 0.000 0.195 319 E C 2.131 178.803 176.600 0.120 0.000 1.000 319 E CA 1.274 57.728 56.400 0.090 0.000 0.803 319 E CB -0.305 29.381 29.700 -0.024 0.000 0.750 319 E HN 0.514 nan 8.360 nan 0.000 0.448 320 H N -0.415 118.693 119.070 0.065 0.000 2.421 320 H HA -0.101 4.450 4.556 -0.008 0.000 0.298 320 H C 2.137 177.482 175.328 0.029 0.000 1.087 320 H CA 1.418 57.490 56.048 0.041 0.000 1.330 320 H CB -0.164 29.610 29.762 0.019 0.000 1.388 320 H HN 0.253 nan 8.280 nan 0.000 0.526 321 H N -0.125 118.928 119.070 -0.029 0.000 2.372 321 H HA -0.034 4.518 4.556 -0.007 0.000 0.301 321 H C 1.025 176.115 175.328 -0.396 0.000 1.065 321 H CA 1.410 57.280 56.048 -0.297 0.000 1.364 321 H CB 0.120 29.563 29.762 -0.532 0.000 1.406 321 H HN 0.359 nan 8.280 nan 0.000 0.521 322 H N -0.638 118.377 119.070 -0.092 0.000 2.487 322 H HA 0.276 4.828 4.556 -0.007 0.000 0.290 322 H C -0.127 175.021 175.328 -0.299 0.000 1.081 322 H CA 0.014 55.898 56.048 -0.272 0.000 1.116 322 H CB 0.325 29.948 29.762 -0.231 0.000 1.560 322 H HN 0.319 nan 8.280 nan 0.000 0.548 323 H N 0.000 119.099 119.070 0.048 0.000 2.539 323 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 323 H CA 0.000 56.074 56.048 0.044 0.000 1.023 323 H CB 0.000 29.785 29.762 0.038 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496